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= 0.00793 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.223 K(o=-0.22,f=-0.96) USER MOD Single : A 12 ASN : amide:sc= -1.17 K(o=-1.2,f=-5.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl 176:sc= -6.53! (180deg=-7!) 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 -8.474 7.987 -1.577 1.00 0.00 N ATOM 59 CA CYS A 5 -9.169 7.227 -0.544 1.00 0.00 C ATOM 60 C CYS A 5 -10.623 6.972 -0.935 1.00 0.00 C ATOM 61 O CYS A 5 -11.475 6.750 -0.076 1.00 0.00 O ATOM 62 CB CYS A 5 -9.115 7.973 0.790 1.00 0.00 C ATOM 63 SG CYS A 5 -7.619 7.630 1.772 1.00 0.00 S ATOM 0 HA CYS A 5 -8.666 6.266 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.173 9.044 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.993 7.707 1.379 1.00 0.00 H new ATOM 68 N ILE A 6 -10.901 7.007 -2.236 1.00 0.00 N ATOM 69 CA ILE A 6 -12.251 6.780 -2.734 1.00 0.00 C ATOM 70 C ILE A 6 -12.316 5.521 -3.595 1.00 0.00 C ATOM 71 O ILE A 6 -13.312 4.797 -3.577 1.00 0.00 O ATOM 72 CB ILE A 6 -12.754 7.992 -3.550 1.00 0.00 C ATOM 73 CG1 ILE A 6 -14.265 7.890 -3.793 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.996 8.110 -4.868 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.660 6.843 -4.813 1.00 0.00 C ATOM 0 H ILE A 6 -10.209 7.190 -2.962 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.897 6.646 -1.866 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.564 8.896 -2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.759 7.665 -2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.635 8.861 -4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.367 8.970 -5.425 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.933 8.240 -4.666 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.146 7.205 -5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.744 6.836 -4.926 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.197 7.076 -5.772 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.323 5.862 -4.477 1.00 0.00 H new ATOM 87 N SER A 7 -11.250 5.268 -4.347 1.00 0.00 N ATOM 88 CA SER A 7 -11.188 4.099 -5.216 1.00 0.00 C ATOM 89 C SER A 7 -10.243 3.039 -4.651 1.00 0.00 C ATOM 90 O SER A 7 -10.324 1.867 -5.019 1.00 0.00 O ATOM 91 CB SER A 7 -10.735 4.505 -6.619 1.00 0.00 C ATOM 92 OG SER A 7 -9.759 5.531 -6.564 1.00 0.00 O ATOM 0 H SER A 7 -10.417 5.857 -4.372 1.00 0.00 H new ATOM 0 HA SER A 7 -12.189 3.670 -5.271 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.326 3.638 -7.138 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.594 4.847 -7.197 1.00 0.00 H new ATOM 0 HG SER A 7 -9.485 5.771 -7.474 1.00 0.00 H new ATOM 98 N ASN A 8 -9.347 3.456 -3.761 1.00 0.00 N ATOM 99 CA ASN A 8 -8.390 2.537 -3.154 1.00 0.00 C ATOM 100 C ASN A 8 -7.466 1.939 -4.214 1.00 0.00 C ATOM 101 O ASN A 8 -7.816 0.954 -4.866 1.00 0.00 O ATOM 102 CB ASN A 8 -9.124 1.419 -2.410 1.00 0.00 C ATOM 103 CG ASN A 8 -9.383 1.765 -0.957 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.035 2.764 -0.652 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.871 0.940 -0.051 1.00 0.00 N ATOM 0 H ASN A 8 -9.264 4.422 -3.445 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.784 3.098 -2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.073 1.217 -2.907 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.535 0.503 -2.463 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.012 1.123 0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.337 0.124 -0.349 1.00 0.00 H new ATOM 112 N PRO A 9 -6.271 2.528 -4.405 1.00 0.00 N ATOM 113 CA PRO A 9 -5.304 2.046 -5.396 1.00 0.00 C ATOM 114 C PRO A 9 -4.711 0.686 -5.033 1.00 0.00 C ATOM 115 O PRO A 9 -4.028 0.065 -5.846 1.00 0.00 O ATOM 116 CB PRO A 9 -4.214 3.121 -5.388 1.00 0.00 C ATOM 117 CG PRO A 9 -4.317 3.754 -4.045 1.00 0.00 C ATOM 118 CD PRO A 9 -5.772 3.709 -3.675 1.00 0.00 C ATOM 0 HA PRO A 9 -5.771 1.897 -6.370 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.227 2.686 -5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.371 3.850 -6.183 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.712 3.218 -3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.952 4.781 -4.069 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.910 3.605 -2.599 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.292 4.618 -3.977 1.00 0.00 H new ATOM 126 N CYS A 10 -4.977 0.222 -3.813 1.00 0.00 N ATOM 127 CA CYS A 10 -4.465 -1.069 -3.364 1.00 0.00 C ATOM 128 C CYS A 10 -4.955 -2.186 -4.284 1.00 0.00 C ATOM 129 O CYS A 10 -5.410 -1.924 -5.398 1.00 0.00 O ATOM 130 CB CYS A 10 -4.894 -1.342 -1.918 1.00 0.00 C ATOM 131 SG CYS A 10 -4.641 0.061 -0.779 1.00 0.00 S ATOM 0 H CYS A 10 -5.541 0.718 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.376 -1.041 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.949 -1.615 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.340 -2.203 -1.544 1.00 0.00 H new ATOM 136 N GLN A 11 -4.859 -3.432 -3.826 1.00 0.00 N ATOM 137 CA GLN A 11 -5.292 -4.569 -4.635 1.00 0.00 C ATOM 138 C GLN A 11 -6.175 -5.524 -3.838 1.00 0.00 C ATOM 139 O GLN A 11 -7.209 -5.979 -4.326 1.00 0.00 O ATOM 140 CB GLN A 11 -4.077 -5.316 -5.190 1.00 0.00 C ATOM 141 CG GLN A 11 -3.960 -5.247 -6.703 1.00 0.00 C ATOM 142 CD GLN A 11 -4.408 -6.525 -7.382 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.176 -7.624 -6.878 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.054 -6.388 -8.534 1.00 0.00 N ATOM 0 H GLN A 11 -4.489 -3.679 -2.908 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.885 -4.179 -5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.172 -4.902 -4.745 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.133 -6.361 -4.886 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.559 -4.415 -7.072 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.925 -5.040 -6.974 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.225 -5.458 -8.915 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.379 -7.213 -9.037 1.00 0.00 H new ATOM 153 N ASN A 12 -5.760 -5.830 -2.617 1.00 0.00 N ATOM 154 CA ASN A 12 -6.520 -6.739 -1.762 1.00 0.00 C ATOM 155 C ASN A 12 -7.540 -5.975 -0.918 1.00 0.00 C ATOM 156 O ASN A 12 -8.679 -5.777 -1.343 1.00 0.00 O ATOM 157 CB ASN A 12 -5.583 -7.567 -0.865 1.00 0.00 C ATOM 158 CG ASN A 12 -4.325 -6.819 -0.462 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.278 -5.589 -0.509 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.297 -7.559 -0.063 1.00 0.00 N ATOM 0 H ASN A 12 -4.906 -5.466 -2.195 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.064 -7.427 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -6.122 -7.868 0.033 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.302 -8.481 -1.389 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.425 -7.111 0.220 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.379 -8.575 -0.039 1.00 0.00 H new ATOM 167 N ASP A 13 -7.134 -5.545 0.273 1.00 0.00 N ATOM 168 CA ASP A 13 -8.022 -4.803 1.160 1.00 0.00 C ATOM 169 C ASP A 13 -7.228 -3.837 2.031 1.00 0.00 C ATOM 170 O ASP A 13 -7.626 -3.523 3.152 1.00 0.00 O ATOM 171 CB ASP A 13 -8.820 -5.765 2.042 1.00 0.00 C ATOM 172 CG ASP A 13 -7.930 -6.753 2.770 1.00 0.00 C ATOM 173 OD1 ASP A 13 -6.739 -6.440 2.976 1.00 0.00 O ATOM 174 OD2 ASP A 13 -8.425 -7.841 3.134 1.00 0.00 O ATOM 0 H ASP A 13 -6.197 -5.698 0.645 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.715 -4.229 0.545 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.396 -5.194 2.770 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.536 -6.310 1.426 1.00 0.00 H new ATOM 179 N ALA A 14 -6.098 -3.373 1.508 1.00 0.00 N ATOM 180 CA ALA A 14 -5.242 -2.448 2.237 1.00 0.00 C ATOM 181 C ALA A 14 -5.891 -1.075 2.361 1.00 0.00 C ATOM 182 O ALA A 14 -6.824 -0.748 1.626 1.00 0.00 O ATOM 183 CB ALA A 14 -3.888 -2.335 1.556 1.00 0.00 C ATOM 0 H ALA A 14 -5.755 -3.624 0.581 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.099 -2.842 3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.258 -1.640 2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.411 -3.315 1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.022 -1.969 0.538 1.00 0.00 H new ATOM 189 N THR A 15 -5.389 -0.273 3.295 1.00 0.00 N ATOM 190 CA THR A 15 -5.915 1.068 3.515 1.00 0.00 C ATOM 191 C THR A 15 -5.182 2.085 2.649 1.00 0.00 C ATOM 192 O THR A 15 -4.179 1.765 2.011 1.00 0.00 O ATOM 193 CB THR A 15 -5.790 1.451 4.991 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.726 0.295 5.805 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.940 2.300 5.488 1.00 0.00 C ATOM 0 H THR A 15 -4.618 -0.530 3.912 1.00 0.00 H new ATOM 0 HA THR A 15 -6.968 1.071 3.235 1.00 0.00 H new ATOM 0 HB THR A 15 -4.872 2.034 5.061 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.645 0.561 6.745 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.789 2.536 6.541 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.986 3.224 4.912 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.875 1.752 5.369 1.00 0.00 H new ATOM 203 N CYS A 16 -5.689 3.313 2.630 1.00 0.00 N ATOM 204 CA CYS A 16 -5.081 4.378 1.839 1.00 0.00 C ATOM 205 C CYS A 16 -4.360 5.380 2.735 1.00 0.00 C ATOM 206 O CYS A 16 -4.955 5.944 3.655 1.00 0.00 O ATOM 207 CB CYS A 16 -6.145 5.093 1.005 1.00 0.00 C ATOM 208 SG CYS A 16 -7.612 5.609 1.954 1.00 0.00 S ATOM 0 H CYS A 16 -6.518 3.596 3.152 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.349 3.926 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.698 5.972 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.462 4.433 0.197 1.00 0.00 H new ATOM 213 N LEU A 17 -3.079 5.597 2.459 1.00 0.00 N ATOM 214 CA LEU A 17 -2.276 6.533 3.237 1.00 0.00 C ATOM 215 C LEU A 17 -1.654 7.593 2.333 1.00 0.00 C ATOM 216 O LEU A 17 -0.542 7.422 1.834 1.00 0.00 O ATOM 217 CB LEU A 17 -1.182 5.783 4.002 1.00 0.00 C ATOM 218 CG LEU A 17 -1.149 6.047 5.508 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.033 7.536 5.787 1.00 0.00 C ATOM 220 CD2 LEU A 17 -2.389 5.472 6.175 1.00 0.00 C ATOM 0 H LEU A 17 -2.574 5.137 1.702 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.929 7.032 3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.314 4.713 3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.214 6.053 3.580 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.272 5.552 5.926 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.011 7.704 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.115 7.919 5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.890 8.055 5.356 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.350 5.668 7.246 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.279 5.939 5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.428 4.396 6.005 1.00 0.00 H new ATOM 232 N ASP A 18 -2.380 8.687 2.125 1.00 0.00 N ATOM 233 CA ASP A 18 -1.901 9.772 1.277 1.00 0.00 C ATOM 234 C ASP A 18 -1.644 11.034 2.095 1.00 0.00 C ATOM 235 O ASP A 18 -2.034 11.123 3.260 1.00 0.00 O ATOM 236 CB ASP A 18 -2.914 10.068 0.170 1.00 0.00 C ATOM 237 CG ASP A 18 -2.273 10.708 -1.045 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.276 10.152 -1.552 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.768 11.764 -1.491 1.00 0.00 O ATOM 0 H ASP A 18 -3.302 8.845 2.532 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.960 9.456 0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.404 9.141 -0.127 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.690 10.728 0.558 1.00 0.00 H new ATOM 244 N GLN A 19 -0.987 12.008 1.475 1.00 0.00 N ATOM 245 CA GLN A 19 -0.677 13.268 2.140 1.00 0.00 C ATOM 246 C GLN A 19 -0.623 14.412 1.131 1.00 0.00 C ATOM 247 O GLN A 19 -1.448 15.325 1.169 1.00 0.00 O ATOM 248 CB GLN A 19 0.658 13.163 2.883 1.00 0.00 C ATOM 249 CG GLN A 19 0.508 12.832 4.358 1.00 0.00 C ATOM 250 CD GLN A 19 1.838 12.786 5.083 1.00 0.00 C ATOM 251 OE1 GLN A 19 2.154 11.810 5.764 1.00 0.00 O ATOM 252 NE2 GLN A 19 2.626 13.845 4.941 1.00 0.00 N ATOM 0 H GLN A 19 -0.658 11.949 0.511 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.468 13.477 2.860 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.270 12.396 2.407 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.195 14.106 2.784 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.133 13.576 4.830 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.008 11.869 4.461 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.324 14.632 4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.533 13.871 5.406 1.00 0.00 H new ATOM 261 N ILE A 20 0.350 14.351 0.229 1.00 0.00 N ATOM 262 CA ILE A 20 0.511 15.378 -0.791 1.00 0.00 C ATOM 263 C ILE A 20 1.125 14.799 -2.063 1.00 0.00 C ATOM 264 O ILE A 20 0.663 15.078 -3.170 1.00 0.00 O ATOM 265 CB ILE A 20 1.390 16.542 -0.286 1.00 0.00 C ATOM 266 CG1 ILE A 20 1.461 17.655 -1.333 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.787 16.044 0.061 1.00 0.00 C ATOM 268 CD1 ILE A 20 0.164 18.420 -1.489 1.00 0.00 C ATOM 0 H ILE A 20 1.039 13.600 0.184 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.485 15.760 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 20 0.936 16.949 0.617 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.254 18.351 -1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.736 17.222 -2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.393 16.878 0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.720 15.287 0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.249 15.610 -0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.287 19.193 -2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.628 17.736 -1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.102 18.883 -0.539 1.00 0.00 H new ATOM 280 N GLY A 21 2.170 13.993 -1.897 1.00 0.00 N ATOM 281 CA GLY A 21 2.830 13.390 -3.041 1.00 0.00 C ATOM 282 C GLY A 21 3.101 11.908 -2.853 1.00 0.00 C ATOM 283 O GLY A 21 3.067 11.140 -3.814 1.00 0.00 O ATOM 0 H GLY A 21 2.571 13.747 -0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.211 13.532 -3.927 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.772 13.906 -3.224 1.00 0.00 H new ATOM 287 N GLU A 22 3.378 11.505 -1.615 1.00 0.00 N ATOM 288 CA GLU A 22 3.661 10.106 -1.313 1.00 0.00 C ATOM 289 C GLU A 22 2.382 9.350 -0.970 1.00 0.00 C ATOM 290 O GLU A 22 1.415 9.932 -0.478 1.00 0.00 O ATOM 291 CB GLU A 22 4.652 10.006 -0.152 1.00 0.00 C ATOM 292 CG GLU A 22 5.095 8.585 0.152 1.00 0.00 C ATOM 293 CD GLU A 22 6.033 8.029 -0.903 1.00 0.00 C ATOM 294 OE1 GLU A 22 5.549 7.670 -1.997 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.249 7.954 -0.633 1.00 0.00 O ATOM 0 H GLU A 22 3.412 12.127 -0.807 1.00 0.00 H new ATOM 0 HA GLU A 22 4.101 9.652 -2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.530 10.609 -0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.196 10.434 0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.591 8.563 1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.217 7.943 0.228 1.00 0.00 H new ATOM 302 N PHE A 23 2.385 8.046 -1.231 1.00 0.00 N ATOM 303 CA PHE A 23 1.227 7.205 -0.951 1.00 0.00 C ATOM 304 C PHE A 23 1.646 5.749 -0.765 1.00 0.00 C ATOM 305 O PHE A 23 2.500 5.240 -1.492 1.00 0.00 O ATOM 306 CB PHE A 23 0.206 7.312 -2.086 1.00 0.00 C ATOM 307 CG PHE A 23 -1.011 6.455 -1.885 1.00 0.00 C ATOM 308 CD1 PHE A 23 -0.939 5.080 -2.038 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.227 7.024 -1.542 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.054 4.289 -1.853 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.348 6.237 -1.355 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.260 4.866 -1.510 1.00 0.00 C ATOM 0 H PHE A 23 3.178 7.549 -1.637 1.00 0.00 H new ATOM 0 HA PHE A 23 0.769 7.555 -0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.105 8.352 -2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.687 7.031 -3.023 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.002 4.622 -2.305 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.300 8.095 -1.419 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.983 3.218 -1.977 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.290 6.692 -1.088 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.133 4.248 -1.363 1.00 0.00 H new ATOM 322 N GLN A 24 1.038 5.082 0.212 1.00 0.00 N ATOM 323 CA GLN A 24 1.347 3.684 0.491 1.00 0.00 C ATOM 324 C GLN A 24 0.133 2.957 1.064 1.00 0.00 C ATOM 325 O GLN A 24 -0.590 3.499 1.901 1.00 0.00 O ATOM 326 CB GLN A 24 2.526 3.586 1.463 1.00 0.00 C ATOM 327 CG GLN A 24 3.659 2.708 0.959 1.00 0.00 C ATOM 328 CD GLN A 24 4.935 2.888 1.756 1.00 0.00 C ATOM 329 OE1 GLN A 24 5.002 2.533 2.933 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.960 3.441 1.117 1.00 0.00 N ATOM 0 H GLN A 24 0.329 5.487 0.823 1.00 0.00 H new ATOM 0 HA GLN A 24 1.619 3.204 -0.449 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.912 4.587 1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.169 3.193 2.415 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.351 1.663 1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.854 2.938 -0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.862 3.721 0.141 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.845 3.586 1.602 1.00 0.00 H new ATOM 339 N CYS A 25 -0.081 1.724 0.613 1.00 0.00 N ATOM 340 CA CYS A 25 -1.203 0.918 1.086 1.00 0.00 C ATOM 341 C CYS A 25 -0.794 0.099 2.308 1.00 0.00 C ATOM 342 O CYS A 25 0.320 -0.420 2.370 1.00 0.00 O ATOM 343 CB CYS A 25 -1.696 -0.020 -0.022 1.00 0.00 C ATOM 344 SG CYS A 25 -2.794 0.766 -1.247 1.00 0.00 S ATOM 0 H CYS A 25 0.508 1.261 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.012 1.593 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.832 -0.434 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.224 -0.857 0.436 1.00 0.00 H new ATOM 349 N ILE A 26 -1.699 -0.019 3.273 1.00 0.00 N ATOM 350 CA ILE A 26 -1.426 -0.785 4.485 1.00 0.00 C ATOM 351 C ILE A 26 -2.048 -2.173 4.395 1.00 0.00 C ATOM 352 O ILE A 26 -3.255 -2.307 4.201 1.00 0.00 O ATOM 353 CB ILE A 26 -1.965 -0.073 5.740 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.527 1.392 5.751 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.485 -0.786 6.995 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.027 1.575 5.824 1.00 0.00 C ATOM 0 H ILE A 26 -2.626 0.405 3.241 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.343 -0.872 4.571 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.054 -0.104 5.720 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.901 1.881 4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.988 1.894 6.602 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.872 -0.273 7.875 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.843 -1.816 6.988 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.395 -0.781 7.022 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.210 2.639 5.828 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.352 1.116 6.737 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.440 1.103 4.960 1.00 0.00 H new ATOM 368 N CYS A 27 -1.221 -3.204 4.527 1.00 0.00 N ATOM 369 CA CYS A 27 -1.702 -4.580 4.444 1.00 0.00 C ATOM 370 C CYS A 27 -1.447 -5.346 5.740 1.00 0.00 C ATOM 371 O CYS A 27 -1.047 -4.767 6.750 1.00 0.00 O ATOM 372 CB CYS A 27 -1.034 -5.301 3.272 1.00 0.00 C ATOM 373 SG CYS A 27 0.772 -5.069 3.180 1.00 0.00 S ATOM 0 H CYS A 27 -0.218 -3.115 4.691 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.779 -4.545 4.283 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.248 -6.367 3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.482 -4.950 2.342 1.00 0.00 H new ATOM 378 N MET A 28 -1.690 -6.653 5.697 1.00 0.00 N ATOM 379 CA MET A 28 -1.501 -7.514 6.859 1.00 0.00 C ATOM 380 C MET A 28 -0.078 -8.070 6.900 1.00 0.00 C ATOM 381 O MET A 28 0.419 -8.578 5.896 1.00 0.00 O ATOM 382 CB MET A 28 -2.495 -8.677 6.811 1.00 0.00 C ATOM 383 CG MET A 28 -3.761 -8.440 7.615 1.00 0.00 C ATOM 384 SD MET A 28 -3.455 -8.280 9.388 1.00 0.00 S ATOM 385 CE MET A 28 -2.201 -9.536 9.651 1.00 0.00 C ATOM 0 H MET A 28 -2.020 -7.141 4.864 1.00 0.00 H new ATOM 0 HA MET A 28 -1.671 -6.917 7.755 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.766 -8.867 5.773 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.004 -9.577 7.182 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.250 -7.535 7.254 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.452 -9.265 7.445 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.865 -9.503 10.687 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.620 -10.519 9.437 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.355 -9.350 8.989 1.00 0.00 H new ATOM 395 N PRO A 29 0.596 -7.994 8.068 1.00 0.00 N ATOM 396 CA PRO A 29 1.957 -8.502 8.247 1.00 0.00 C ATOM 397 C PRO A 29 2.208 -9.788 7.461 1.00 0.00 C ATOM 398 O PRO A 29 1.942 -10.888 7.946 1.00 0.00 O ATOM 399 CB PRO A 29 2.038 -8.773 9.761 1.00 0.00 C ATOM 400 CG PRO A 29 0.733 -8.315 10.343 1.00 0.00 C ATOM 401 CD PRO A 29 0.100 -7.421 9.318 1.00 0.00 C ATOM 0 HA PRO A 29 2.706 -7.798 7.883 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.201 -9.833 9.958 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.873 -8.234 10.208 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.089 -9.165 10.567 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.892 -7.780 11.279 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.988 -7.443 9.374 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.404 -6.381 9.439 1.00 0.00 H new ATOM 409 N GLY A 30 2.714 -9.635 6.242 1.00 0.00 N ATOM 410 CA GLY A 30 2.986 -10.782 5.398 1.00 0.00 C ATOM 411 C GLY A 30 2.783 -10.472 3.928 1.00 0.00 C ATOM 412 O GLY A 30 3.352 -11.135 3.061 1.00 0.00 O ATOM 0 H GLY A 30 2.941 -8.733 5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.011 -11.115 5.559 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.334 -11.606 5.687 1.00 0.00 H new ATOM 416 N TYR A 31 1.970 -9.455 3.647 1.00 0.00 N ATOM 417 CA TYR A 31 1.695 -9.050 2.275 1.00 0.00 C ATOM 418 C TYR A 31 2.708 -8.006 1.815 1.00 0.00 C ATOM 419 O TYR A 31 2.857 -6.956 2.440 1.00 0.00 O ATOM 420 CB TYR A 31 0.273 -8.485 2.161 1.00 0.00 C ATOM 421 CG TYR A 31 -0.819 -9.462 2.549 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.598 -10.834 2.529 1.00 0.00 C ATOM 423 CD2 TYR A 31 -2.078 -9.008 2.934 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.594 -11.724 2.879 1.00 0.00 C ATOM 425 CE2 TYR A 31 -3.078 -9.893 3.287 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.832 -11.249 3.257 1.00 0.00 C ATOM 427 OH TYR A 31 -3.827 -12.133 3.608 1.00 0.00 O ATOM 0 H TYR A 31 1.491 -8.898 4.354 1.00 0.00 H new ATOM 0 HA TYR A 31 1.779 -9.927 1.634 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.194 -7.600 2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.105 -8.159 1.134 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.370 -11.211 2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.276 -7.946 2.957 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.404 -12.787 2.857 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.048 -9.524 3.585 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.636 -11.636 3.849 1.00 0.00 H new ATOM 437 N GLU A 32 3.409 -8.302 0.725 1.00 0.00 N ATOM 438 CA GLU A 32 4.413 -7.386 0.192 1.00 0.00 C ATOM 439 C GLU A 32 3.923 -6.719 -1.091 1.00 0.00 C ATOM 440 O GLU A 32 2.733 -6.753 -1.403 1.00 0.00 O ATOM 441 CB GLU A 32 5.722 -8.133 -0.071 1.00 0.00 C ATOM 442 CG GLU A 32 6.962 -7.341 0.313 1.00 0.00 C ATOM 443 CD GLU A 32 8.091 -7.507 -0.685 1.00 0.00 C ATOM 444 OE1 GLU A 32 7.836 -7.365 -1.899 1.00 0.00 O ATOM 445 OE2 GLU A 32 9.231 -7.778 -0.252 1.00 0.00 O ATOM 0 H GLU A 32 3.301 -9.166 0.194 1.00 0.00 H new ATOM 0 HA GLU A 32 4.589 -6.607 0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.713 -9.071 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.778 -8.390 -1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.704 -6.285 0.392 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.302 -7.661 1.298 1.00 0.00 H new ATOM 452 N GLY A 33 4.850 -6.113 -1.828 1.00 0.00 N ATOM 453 CA GLY A 33 4.495 -5.445 -3.067 1.00 0.00 C ATOM 454 C GLY A 33 4.639 -3.938 -2.974 1.00 0.00 C ATOM 455 O GLY A 33 5.158 -3.418 -1.988 1.00 0.00 O ATOM 0 H GLY A 33 5.841 -6.073 -1.589 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.128 -5.819 -3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.466 -5.693 -3.329 1.00 0.00 H new ATOM 459 N VAL A 34 4.176 -3.236 -4.003 1.00 0.00 N ATOM 460 CA VAL A 34 4.255 -1.781 -4.030 1.00 0.00 C ATOM 461 C VAL A 34 3.010 -1.156 -3.409 1.00 0.00 C ATOM 462 O VAL A 34 3.078 -0.096 -2.788 1.00 0.00 O ATOM 463 CB VAL A 34 4.423 -1.250 -5.468 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.727 -1.748 -6.071 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.237 -1.651 -6.333 1.00 0.00 C ATOM 0 H VAL A 34 3.743 -3.651 -4.828 1.00 0.00 H new ATOM 0 HA VAL A 34 5.132 -1.500 -3.447 1.00 0.00 H new ATOM 0 HB VAL A 34 4.459 -0.161 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.829 -1.364 -7.086 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.564 -1.400 -5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.724 -2.838 -6.094 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.377 -1.266 -7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.162 -2.738 -6.366 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.322 -1.237 -5.910 1.00 0.00 H new ATOM 475 N TYR A 35 1.875 -1.827 -3.576 1.00 0.00 N ATOM 476 CA TYR A 35 0.613 -1.346 -3.027 1.00 0.00 C ATOM 477 C TYR A 35 0.078 -2.304 -1.969 1.00 0.00 C ATOM 478 O TYR A 35 -1.125 -2.342 -1.706 1.00 0.00 O ATOM 479 CB TYR A 35 -0.423 -1.170 -4.139 1.00 0.00 C ATOM 480 CG TYR A 35 -0.423 0.210 -4.757 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.407 1.346 -3.958 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.444 0.376 -6.136 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.412 2.610 -4.516 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.449 1.637 -6.701 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.433 2.750 -5.887 1.00 0.00 C ATOM 486 OH TYR A 35 -0.438 4.007 -6.446 1.00 0.00 O ATOM 0 H TYR A 35 1.804 -2.706 -4.088 1.00 0.00 H new ATOM 0 HA TYR A 35 0.799 -0.380 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.235 -1.908 -4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.414 -1.378 -3.736 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.390 1.240 -2.883 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.457 -0.494 -6.776 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.400 3.484 -3.881 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.465 1.750 -7.775 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.452 3.931 -7.423 1.00 0.00 H new ATOM 496 N CYS A 36 0.974 -3.077 -1.362 1.00 0.00 N ATOM 497 CA CYS A 36 0.579 -4.030 -0.332 1.00 0.00 C ATOM 498 C CYS A 36 -0.404 -5.053 -0.894 1.00 0.00 C ATOM 499 O CYS A 36 -1.616 -4.915 -0.727 1.00 0.00 O ATOM 500 CB CYS A 36 -0.049 -3.290 0.850 1.00 0.00 C ATOM 501 SG CYS A 36 0.998 -3.233 2.342 1.00 0.00 S ATOM 0 H CYS A 36 1.974 -3.062 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 36 1.468 -4.560 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.280 -2.270 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.995 -3.769 1.102 1.00 0.00 H new ATOM 506 N GLU A 37 0.121 -6.073 -1.566 1.00 0.00 N ATOM 507 CA GLU A 37 -0.721 -7.107 -2.156 1.00 0.00 C ATOM 508 C GLU A 37 0.121 -8.225 -2.769 1.00 0.00 C ATOM 509 O GLU A 37 -0.095 -8.620 -3.914 1.00 0.00 O ATOM 510 CB GLU A 37 -1.626 -6.495 -3.225 1.00 0.00 C ATOM 511 CG GLU A 37 -0.879 -5.618 -4.220 1.00 0.00 C ATOM 512 CD GLU A 37 -0.935 -6.160 -5.635 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.175 -7.374 -5.797 1.00 0.00 O ATOM 514 OE2 GLU A 37 -0.739 -5.368 -6.581 1.00 0.00 O ATOM 0 H GLU A 37 1.121 -6.205 -1.715 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.332 -7.538 -1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.131 -7.296 -3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.400 -5.902 -2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.303 -4.614 -4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.162 -5.530 -3.910 1.00 0.00 H new ATOM 521 N ILE A 38 1.078 -8.733 -2.000 1.00 0.00 N ATOM 522 CA ILE A 38 1.945 -9.806 -2.473 1.00 0.00 C ATOM 523 C ILE A 38 2.277 -10.781 -1.350 1.00 0.00 C ATOM 524 O ILE A 38 2.762 -11.885 -1.595 1.00 0.00 O ATOM 525 CB ILE A 38 3.257 -9.253 -3.062 1.00 0.00 C ATOM 526 CG1 ILE A 38 2.967 -8.092 -4.018 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.025 -10.358 -3.774 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.263 -8.514 -5.290 1.00 0.00 C ATOM 0 H ILE A 38 1.273 -8.420 -1.049 1.00 0.00 H new ATOM 0 HA ILE A 38 1.397 -10.330 -3.256 1.00 0.00 H new ATOM 0 HB ILE A 38 3.874 -8.877 -2.246 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.355 -7.352 -3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.906 -7.603 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.949 -9.952 -4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.261 -11.152 -3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.415 -10.762 -4.582 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.091 -7.640 -5.918 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.883 -9.231 -5.828 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.308 -8.976 -5.041 1.00 0.00 H new