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= -0.183 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 12 ASN : amide:sc= -0.195 K(o=-0.19,f=-1.4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0819 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl -147:sc= -2.92 (180deg=-6.08!) USER MOD Single : A 31 TYR OH : rot 71:sc= 0.214 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -8.300 8.439 -1.687 1.00 0.00 N ATOM 59 CA CYS A 5 -8.788 7.308 -0.907 1.00 0.00 C ATOM 60 C CYS A 5 -10.209 6.933 -1.318 1.00 0.00 C ATOM 61 O CYS A 5 -10.988 6.434 -0.507 1.00 0.00 O ATOM 62 CB CYS A 5 -8.746 7.635 0.586 1.00 0.00 C ATOM 63 SG CYS A 5 -7.118 8.204 1.177 1.00 0.00 S ATOM 0 HA CYS A 5 -8.137 6.457 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.488 8.405 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.036 6.748 1.150 1.00 0.00 H new ATOM 68 N ILE A 6 -10.538 7.173 -2.584 1.00 0.00 N ATOM 69 CA ILE A 6 -11.863 6.858 -3.102 1.00 0.00 C ATOM 70 C ILE A 6 -11.841 5.560 -3.904 1.00 0.00 C ATOM 71 O ILE A 6 -12.824 4.819 -3.932 1.00 0.00 O ATOM 72 CB ILE A 6 -12.408 7.997 -3.989 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.848 7.700 -4.413 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.520 8.196 -5.211 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.791 7.495 -3.248 1.00 0.00 C ATOM 0 H ILE A 6 -9.904 7.585 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.522 6.738 -2.242 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.402 8.920 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.215 8.523 -5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.857 6.808 -5.039 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.921 9.003 -5.824 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.510 8.451 -4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.493 7.276 -5.795 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.793 7.289 -3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.448 6.653 -2.646 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.812 8.395 -2.634 1.00 0.00 H new ATOM 87 N SER A 7 -10.714 5.293 -4.555 1.00 0.00 N ATOM 88 CA SER A 7 -10.561 4.086 -5.356 1.00 0.00 C ATOM 89 C SER A 7 -9.683 3.066 -4.637 1.00 0.00 C ATOM 90 O SER A 7 -9.856 1.859 -4.800 1.00 0.00 O ATOM 91 CB SER A 7 -9.955 4.426 -6.719 1.00 0.00 C ATOM 92 OG SER A 7 -10.561 5.582 -7.272 1.00 0.00 O ATOM 0 H SER A 7 -9.893 5.898 -4.543 1.00 0.00 H new ATOM 0 HA SER A 7 -11.549 3.650 -5.504 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.882 4.589 -6.613 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.084 3.583 -7.398 1.00 0.00 H new ATOM 0 HG SER A 7 -10.155 5.780 -8.142 1.00 0.00 H new ATOM 98 N ASN A 8 -8.742 3.562 -3.840 1.00 0.00 N ATOM 99 CA ASN A 8 -7.837 2.697 -3.093 1.00 0.00 C ATOM 100 C ASN A 8 -6.992 1.845 -4.037 1.00 0.00 C ATOM 101 O ASN A 8 -7.392 0.746 -4.419 1.00 0.00 O ATOM 102 CB ASN A 8 -8.628 1.794 -2.144 1.00 0.00 C ATOM 103 CG ASN A 8 -8.779 2.401 -0.762 1.00 0.00 C ATOM 104 OD1 ASN A 8 -9.321 3.495 -0.608 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.299 1.690 0.252 1.00 0.00 N ATOM 0 H ASN A 8 -8.587 4.560 -3.695 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.169 3.331 -2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.615 1.605 -2.565 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.127 0.830 -2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.372 2.047 1.205 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.857 0.787 0.078 1.00 0.00 H new ATOM 112 N PRO A 9 -5.805 2.344 -4.426 1.00 0.00 N ATOM 113 CA PRO A 9 -4.903 1.621 -5.329 1.00 0.00 C ATOM 114 C PRO A 9 -4.630 0.194 -4.865 1.00 0.00 C ATOM 115 O PRO A 9 -4.254 -0.664 -5.665 1.00 0.00 O ATOM 116 CB PRO A 9 -3.619 2.450 -5.289 1.00 0.00 C ATOM 117 CG PRO A 9 -4.071 3.824 -4.940 1.00 0.00 C ATOM 118 CD PRO A 9 -5.248 3.649 -4.020 1.00 0.00 C ATOM 0 HA PRO A 9 -5.329 1.516 -6.327 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.920 2.062 -4.548 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.106 2.434 -6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.274 4.385 -4.452 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.353 4.381 -5.833 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.944 3.648 -2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.975 4.452 -4.140 1.00 0.00 H new ATOM 126 N CYS A 10 -4.821 -0.060 -3.569 1.00 0.00 N ATOM 127 CA CYS A 10 -4.595 -1.391 -3.008 1.00 0.00 C ATOM 128 C CYS A 10 -5.229 -2.465 -3.893 1.00 0.00 C ATOM 129 O CYS A 10 -6.054 -2.159 -4.755 1.00 0.00 O ATOM 130 CB CYS A 10 -5.163 -1.482 -1.587 1.00 0.00 C ATOM 131 SG CYS A 10 -4.695 -0.101 -0.486 1.00 0.00 S ATOM 0 H CYS A 10 -5.131 0.637 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.519 -1.561 -2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.250 -1.528 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.829 -2.417 -1.136 1.00 0.00 H new ATOM 136 N GLN A 11 -4.835 -3.718 -3.688 1.00 0.00 N ATOM 137 CA GLN A 11 -5.365 -4.821 -4.487 1.00 0.00 C ATOM 138 C GLN A 11 -6.281 -5.723 -3.665 1.00 0.00 C ATOM 139 O GLN A 11 -7.318 -6.175 -4.152 1.00 0.00 O ATOM 140 CB GLN A 11 -4.218 -5.642 -5.081 1.00 0.00 C ATOM 141 CG GLN A 11 -4.308 -5.810 -6.590 1.00 0.00 C ATOM 142 CD GLN A 11 -4.581 -7.243 -7.004 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.439 -7.915 -6.430 1.00 0.00 O ATOM 144 NE2 GLN A 11 -3.852 -7.719 -8.007 1.00 0.00 N ATOM 0 H GLN A 11 -4.155 -3.995 -2.980 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.957 -4.390 -5.294 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.272 -5.161 -4.833 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.207 -6.627 -4.614 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.099 -5.167 -6.976 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.375 -5.476 -7.045 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.152 -7.127 -8.454 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.992 -8.676 -8.330 1.00 0.00 H new ATOM 153 N ASN A 12 -5.893 -5.987 -2.425 1.00 0.00 N ATOM 154 CA ASN A 12 -6.685 -6.844 -1.549 1.00 0.00 C ATOM 155 C ASN A 12 -7.704 -6.024 -0.755 1.00 0.00 C ATOM 156 O ASN A 12 -8.805 -5.758 -1.237 1.00 0.00 O ATOM 157 CB ASN A 12 -5.769 -7.632 -0.606 1.00 0.00 C ATOM 158 CG ASN A 12 -5.367 -8.977 -1.182 1.00 0.00 C ATOM 159 OD1 ASN A 12 -6.135 -9.609 -1.906 1.00 0.00 O ATOM 160 ND2 ASN A 12 -4.157 -9.420 -0.861 1.00 0.00 N ATOM 0 H ASN A 12 -5.039 -5.623 -2.003 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.236 -7.551 -2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.874 -7.046 -0.399 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.277 -7.785 0.346 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.831 -10.318 -1.218 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.553 -8.862 -0.257 1.00 0.00 H new ATOM 167 N ASP A 13 -7.338 -5.623 0.461 1.00 0.00 N ATOM 168 CA ASP A 13 -8.229 -4.835 1.305 1.00 0.00 C ATOM 169 C ASP A 13 -7.429 -3.923 2.226 1.00 0.00 C ATOM 170 O ASP A 13 -7.756 -3.768 3.402 1.00 0.00 O ATOM 171 CB ASP A 13 -9.131 -5.755 2.131 1.00 0.00 C ATOM 172 CG ASP A 13 -10.166 -6.464 1.281 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.784 -5.802 0.421 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.359 -7.683 1.475 1.00 0.00 O ATOM 0 H ASP A 13 -6.432 -5.831 0.882 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.853 -4.216 0.660 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.518 -6.495 2.645 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.635 -5.170 2.900 1.00 0.00 H new ATOM 179 N ALA A 14 -6.374 -3.326 1.684 1.00 0.00 N ATOM 180 CA ALA A 14 -5.521 -2.435 2.459 1.00 0.00 C ATOM 181 C ALA A 14 -6.182 -1.077 2.670 1.00 0.00 C ATOM 182 O ALA A 14 -7.227 -0.786 2.091 1.00 0.00 O ATOM 183 CB ALA A 14 -4.172 -2.272 1.775 1.00 0.00 C ATOM 0 H ALA A 14 -6.089 -3.443 0.712 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.367 -2.884 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.544 -1.604 2.364 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.687 -3.245 1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.317 -1.851 0.780 1.00 0.00 H new ATOM 189 N THR A 15 -5.562 -0.249 3.507 1.00 0.00 N ATOM 190 CA THR A 15 -6.085 1.080 3.800 1.00 0.00 C ATOM 191 C THR A 15 -5.399 2.137 2.940 1.00 0.00 C ATOM 192 O THR A 15 -4.455 1.839 2.207 1.00 0.00 O ATOM 193 CB THR A 15 -5.898 1.410 5.282 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.953 0.233 6.068 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.938 2.369 5.817 1.00 0.00 C ATOM 0 H THR A 15 -4.695 -0.477 3.994 1.00 0.00 H new ATOM 0 HA THR A 15 -7.150 1.083 3.567 1.00 0.00 H new ATOM 0 HB THR A 15 -4.920 1.886 5.351 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.830 0.464 7.012 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.747 2.561 6.873 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.888 3.307 5.263 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.930 1.932 5.701 1.00 0.00 H new ATOM 203 N CYS A 16 -5.881 3.373 3.034 1.00 0.00 N ATOM 204 CA CYS A 16 -5.317 4.474 2.263 1.00 0.00 C ATOM 205 C CYS A 16 -4.478 5.390 3.150 1.00 0.00 C ATOM 206 O CYS A 16 -4.899 5.768 4.244 1.00 0.00 O ATOM 207 CB CYS A 16 -6.436 5.277 1.592 1.00 0.00 C ATOM 208 SG CYS A 16 -5.855 6.712 0.631 1.00 0.00 S ATOM 0 H CYS A 16 -6.661 3.636 3.637 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.668 4.052 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.997 4.615 0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.129 5.624 2.359 1.00 0.00 H new ATOM 213 N LEU A 17 -3.289 5.748 2.670 1.00 0.00 N ATOM 214 CA LEU A 17 -2.393 6.621 3.419 1.00 0.00 C ATOM 215 C LEU A 17 -1.694 7.611 2.489 1.00 0.00 C ATOM 216 O LEU A 17 -0.476 7.564 2.317 1.00 0.00 O ATOM 217 CB LEU A 17 -1.355 5.791 4.179 1.00 0.00 C ATOM 218 CG LEU A 17 -0.956 6.348 5.548 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.558 5.507 6.665 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.559 6.406 5.682 1.00 0.00 C ATOM 0 H LEU A 17 -2.925 5.446 1.766 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.990 7.185 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.747 4.783 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.459 5.705 3.564 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.348 7.362 5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.263 5.919 7.630 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.645 5.517 6.583 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.198 4.481 6.583 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.823 6.805 6.662 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.972 5.403 5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.968 7.052 4.905 1.00 0.00 H new ATOM 232 N ASP A 18 -2.474 8.508 1.893 1.00 0.00 N ATOM 233 CA ASP A 18 -1.930 9.510 0.982 1.00 0.00 C ATOM 234 C ASP A 18 -1.962 10.898 1.617 1.00 0.00 C ATOM 235 O ASP A 18 -2.221 11.894 0.942 1.00 0.00 O ATOM 236 CB ASP A 18 -2.723 9.526 -0.327 1.00 0.00 C ATOM 237 CG ASP A 18 -1.983 10.241 -1.441 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.736 10.166 -1.468 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.650 10.874 -2.287 1.00 0.00 O ATOM 0 H ASP A 18 -3.484 8.562 2.024 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.894 9.245 0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.934 8.502 -0.634 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.684 10.013 -0.161 1.00 0.00 H new ATOM 244 N GLN A 19 -1.705 10.959 2.922 1.00 0.00 N ATOM 245 CA GLN A 19 -1.714 12.228 3.641 1.00 0.00 C ATOM 246 C GLN A 19 -0.338 12.548 4.217 1.00 0.00 C ATOM 247 O GLN A 19 -0.227 13.198 5.258 1.00 0.00 O ATOM 248 CB GLN A 19 -2.751 12.195 4.765 1.00 0.00 C ATOM 249 CG GLN A 19 -3.283 13.568 5.141 1.00 0.00 C ATOM 250 CD GLN A 19 -4.358 13.507 6.208 1.00 0.00 C ATOM 251 OE1 GLN A 19 -4.383 12.588 7.028 1.00 0.00 O ATOM 252 NE2 GLN A 19 -5.253 14.487 6.204 1.00 0.00 N ATOM 0 H GLN A 19 -1.489 10.147 3.500 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.978 13.011 2.930 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.585 11.562 4.461 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.305 11.733 5.646 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.459 14.188 5.496 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.686 14.053 4.252 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.194 15.228 5.506 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.000 14.499 6.899 1.00 0.00 H new ATOM 261 N ILE A 20 0.706 12.094 3.535 1.00 0.00 N ATOM 262 CA ILE A 20 2.072 12.337 3.980 1.00 0.00 C ATOM 263 C ILE A 20 3.029 12.409 2.795 1.00 0.00 C ATOM 264 O ILE A 20 4.070 11.752 2.782 1.00 0.00 O ATOM 265 CB ILE A 20 2.551 11.240 4.953 1.00 0.00 C ATOM 266 CG1 ILE A 20 1.503 11.001 6.042 1.00 0.00 C ATOM 267 CG2 ILE A 20 3.889 11.628 5.566 1.00 0.00 C ATOM 268 CD1 ILE A 20 1.909 9.950 7.055 1.00 0.00 C ATOM 0 H ILE A 20 0.633 11.556 2.672 1.00 0.00 H new ATOM 0 HA ILE A 20 2.071 13.295 4.501 1.00 0.00 H new ATOM 0 HB ILE A 20 2.684 10.311 4.398 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.311 11.940 6.562 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.566 10.699 5.573 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.216 10.846 6.251 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.629 11.751 4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.781 12.566 6.111 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.118 9.834 7.796 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.073 8.999 6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.829 10.259 7.551 1.00 0.00 H new ATOM 280 N GLY A 21 2.667 13.209 1.797 1.00 0.00 N ATOM 281 CA GLY A 21 3.502 13.347 0.619 1.00 0.00 C ATOM 282 C GLY A 21 3.371 12.164 -0.319 1.00 0.00 C ATOM 283 O GLY A 21 2.984 12.319 -1.477 1.00 0.00 O ATOM 0 H GLY A 21 1.811 13.763 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.231 14.260 0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.543 13.453 0.924 1.00 0.00 H new ATOM 287 N GLU A 22 3.691 10.977 0.186 1.00 0.00 N ATOM 288 CA GLU A 22 3.604 9.758 -0.608 1.00 0.00 C ATOM 289 C GLU A 22 2.426 8.905 -0.152 1.00 0.00 C ATOM 290 O GLU A 22 1.901 9.091 0.946 1.00 0.00 O ATOM 291 CB GLU A 22 4.903 8.957 -0.494 1.00 0.00 C ATOM 292 CG GLU A 22 4.879 7.645 -1.259 1.00 0.00 C ATOM 293 CD GLU A 22 6.264 7.061 -1.461 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.929 7.440 -2.447 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.682 6.226 -0.632 1.00 0.00 O ATOM 0 H GLU A 22 4.013 10.834 1.143 1.00 0.00 H new ATOM 0 HA GLU A 22 3.450 10.038 -1.650 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.729 9.566 -0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.102 8.751 0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.261 6.926 -0.721 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.411 7.804 -2.230 1.00 0.00 H new ATOM 302 N PHE A 23 2.016 7.969 -0.999 1.00 0.00 N ATOM 303 CA PHE A 23 0.900 7.088 -0.678 1.00 0.00 C ATOM 304 C PHE A 23 1.393 5.683 -0.345 1.00 0.00 C ATOM 305 O PHE A 23 2.382 5.211 -0.904 1.00 0.00 O ATOM 306 CB PHE A 23 -0.087 7.036 -1.847 1.00 0.00 C ATOM 307 CG PHE A 23 -1.104 5.935 -1.728 1.00 0.00 C ATOM 308 CD1 PHE A 23 -2.114 6.007 -0.784 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.040 4.827 -2.554 1.00 0.00 C ATOM 310 CE1 PHE A 23 -3.046 4.995 -0.669 1.00 0.00 C ATOM 311 CE2 PHE A 23 -1.967 3.810 -2.443 1.00 0.00 C ATOM 312 CZ PHE A 23 -2.972 3.894 -1.500 1.00 0.00 C ATOM 0 H PHE A 23 2.439 7.800 -1.912 1.00 0.00 H new ATOM 0 HA PHE A 23 0.392 7.489 0.199 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.606 7.992 -1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.469 6.907 -2.776 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.174 6.865 -0.130 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.256 4.757 -3.294 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.831 5.064 0.069 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.906 2.950 -3.093 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.699 3.100 -1.412 1.00 0.00 H new ATOM 322 N GLN A 24 0.690 5.020 0.569 1.00 0.00 N ATOM 323 CA GLN A 24 1.050 3.668 0.975 1.00 0.00 C ATOM 324 C GLN A 24 -0.184 2.879 1.405 1.00 0.00 C ATOM 325 O GLN A 24 -1.027 3.383 2.147 1.00 0.00 O ATOM 326 CB GLN A 24 2.066 3.711 2.119 1.00 0.00 C ATOM 327 CG GLN A 24 3.043 2.547 2.108 1.00 0.00 C ATOM 328 CD GLN A 24 4.110 2.672 3.178 1.00 0.00 C ATOM 329 OE1 GLN A 24 5.302 2.743 2.878 1.00 0.00 O ATOM 330 NE2 GLN A 24 3.686 2.698 4.436 1.00 0.00 N ATOM 0 H GLN A 24 -0.131 5.398 1.041 1.00 0.00 H new ATOM 0 HA GLN A 24 1.498 3.166 0.117 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.625 4.645 2.062 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.531 3.717 3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.495 1.616 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.520 2.487 1.130 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.688 2.636 4.639 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.358 2.780 5.199 1.00 0.00 H new ATOM 339 N CYS A 25 -0.280 1.639 0.936 1.00 0.00 N ATOM 340 CA CYS A 25 -1.406 0.777 1.278 1.00 0.00 C ATOM 341 C CYS A 25 -1.102 -0.021 2.542 1.00 0.00 C ATOM 342 O CYS A 25 -0.088 -0.714 2.617 1.00 0.00 O ATOM 343 CB CYS A 25 -1.715 -0.187 0.125 1.00 0.00 C ATOM 344 SG CYS A 25 -2.857 0.475 -1.134 1.00 0.00 S ATOM 0 H CYS A 25 0.408 1.209 0.318 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.275 1.410 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.779 -0.462 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.141 -1.101 0.538 1.00 0.00 H new ATOM 349 N ILE A 26 -1.986 0.069 3.531 1.00 0.00 N ATOM 350 CA ILE A 26 -1.800 -0.661 4.779 1.00 0.00 C ATOM 351 C ILE A 26 -2.441 -2.037 4.684 1.00 0.00 C ATOM 352 O ILE A 26 -3.637 -2.155 4.427 1.00 0.00 O ATOM 353 CB ILE A 26 -2.402 0.092 5.979 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.923 1.544 5.993 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.031 -0.610 7.276 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.423 1.684 6.137 1.00 0.00 C ATOM 0 H ILE A 26 -2.833 0.636 3.493 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.726 -0.758 4.938 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.488 0.093 5.885 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.238 2.031 5.070 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.409 2.071 6.814 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.462 -0.069 8.119 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.419 -1.629 7.262 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.946 -0.636 7.378 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.155 2.740 6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.103 1.226 7.073 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.071 1.186 5.302 1.00 0.00 H new ATOM 368 N CYS A 27 -1.637 -3.077 4.870 1.00 0.00 N ATOM 369 CA CYS A 27 -2.135 -4.444 4.774 1.00 0.00 C ATOM 370 C CYS A 27 -1.675 -5.302 5.953 1.00 0.00 C ATOM 371 O CYS A 27 -1.256 -4.785 6.988 1.00 0.00 O ATOM 372 CB CYS A 27 -1.671 -5.064 3.455 1.00 0.00 C ATOM 373 SG CYS A 27 0.124 -5.379 3.369 1.00 0.00 S ATOM 0 H CYS A 27 -0.643 -3.001 5.087 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.224 -4.411 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.201 -6.004 3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.952 -4.402 2.636 1.00 0.00 H new ATOM 378 N MET A 28 -1.768 -6.620 5.782 1.00 0.00 N ATOM 379 CA MET A 28 -1.375 -7.565 6.818 1.00 0.00 C ATOM 380 C MET A 28 0.100 -7.940 6.686 1.00 0.00 C ATOM 381 O MET A 28 0.574 -8.217 5.587 1.00 0.00 O ATOM 382 CB MET A 28 -2.235 -8.828 6.716 1.00 0.00 C ATOM 383 CG MET A 28 -1.961 -9.844 7.812 1.00 0.00 C ATOM 384 SD MET A 28 -1.388 -11.430 7.173 1.00 0.00 S ATOM 385 CE MET A 28 0.134 -11.625 8.096 1.00 0.00 C ATOM 0 H MET A 28 -2.115 -7.057 4.928 1.00 0.00 H new ATOM 0 HA MET A 28 -1.526 -7.092 7.788 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.287 -8.544 6.751 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.063 -9.297 5.747 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.213 -9.441 8.495 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.871 -9.999 8.392 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.865 -12.153 7.484 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.526 -10.644 8.363 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.061 -12.197 9.003 1.00 0.00 H new ATOM 395 N PRO A 29 0.848 -7.957 7.808 1.00 0.00 N ATOM 396 CA PRO A 29 2.273 -8.305 7.812 1.00 0.00 C ATOM 397 C PRO A 29 2.560 -9.585 7.031 1.00 0.00 C ATOM 398 O PRO A 29 2.617 -10.673 7.602 1.00 0.00 O ATOM 399 CB PRO A 29 2.602 -8.505 9.302 1.00 0.00 C ATOM 400 CG PRO A 29 1.290 -8.466 10.017 1.00 0.00 C ATOM 401 CD PRO A 29 0.376 -7.642 9.163 1.00 0.00 C ATOM 0 HA PRO A 29 2.875 -7.533 7.333 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.109 -9.456 9.466 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.268 -7.722 9.664 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.892 -9.471 10.157 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.399 -8.026 11.008 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.670 -7.916 9.304 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.460 -6.578 9.386 1.00 0.00 H new ATOM 409 N GLY A 30 2.741 -9.444 5.723 1.00 0.00 N ATOM 410 CA GLY A 30 3.016 -10.592 4.882 1.00 0.00 C ATOM 411 C GLY A 30 2.842 -10.279 3.409 1.00 0.00 C ATOM 412 O GLY A 30 3.508 -10.870 2.560 1.00 0.00 O ATOM 0 H GLY A 30 2.702 -8.552 5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.035 -10.935 5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.351 -11.410 5.159 1.00 0.00 H new ATOM 416 N TYR A 31 1.947 -9.343 3.107 1.00 0.00 N ATOM 417 CA TYR A 31 1.693 -8.950 1.726 1.00 0.00 C ATOM 418 C TYR A 31 2.617 -7.806 1.319 1.00 0.00 C ATOM 419 O TYR A 31 2.416 -6.659 1.718 1.00 0.00 O ATOM 420 CB TYR A 31 0.231 -8.524 1.539 1.00 0.00 C ATOM 421 CG TYR A 31 -0.770 -9.339 2.333 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.507 -10.656 2.688 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.988 -8.788 2.719 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.426 -11.400 3.403 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.909 -9.524 3.436 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.624 -10.831 3.775 1.00 0.00 C ATOM 427 OH TYR A 31 -3.542 -11.569 4.488 1.00 0.00 O ATOM 0 H TYR A 31 1.387 -8.844 3.798 1.00 0.00 H new ATOM 0 HA TYR A 31 1.890 -9.813 1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.133 -7.476 1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.021 -8.593 0.481 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.432 -11.106 2.400 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.216 -7.767 2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.206 -12.423 3.669 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.848 -9.079 3.730 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.210 -11.712 5.399 1.00 0.00 H new ATOM 437 N GLU A 32 3.629 -8.126 0.521 1.00 0.00 N ATOM 438 CA GLU A 32 4.584 -7.125 0.061 1.00 0.00 C ATOM 439 C GLU A 32 4.119 -6.496 -1.249 1.00 0.00 C ATOM 440 O GLU A 32 2.977 -6.686 -1.666 1.00 0.00 O ATOM 441 CB GLU A 32 5.967 -7.757 -0.120 1.00 0.00 C ATOM 442 CG GLU A 32 6.026 -8.783 -1.242 1.00 0.00 C ATOM 443 CD GLU A 32 6.881 -9.984 -0.889 1.00 0.00 C ATOM 444 OE1 GLU A 32 6.953 -10.330 0.309 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.478 -10.580 -1.810 1.00 0.00 O ATOM 0 H GLU A 32 3.809 -9.070 0.179 1.00 0.00 H new ATOM 0 HA GLU A 32 4.649 -6.341 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.694 -6.970 -0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.264 -8.235 0.814 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.016 -9.117 -1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.423 -8.311 -2.141 1.00 0.00 H new ATOM 452 N GLY A 33 5.008 -5.748 -1.893 1.00 0.00 N ATOM 453 CA GLY A 33 4.665 -5.106 -3.150 1.00 0.00 C ATOM 454 C GLY A 33 4.652 -3.594 -3.045 1.00 0.00 C ATOM 455 O GLY A 33 5.186 -3.026 -2.092 1.00 0.00 O ATOM 0 H GLY A 33 5.959 -5.574 -1.568 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.380 -5.408 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.684 -5.453 -3.476 1.00 0.00 H new ATOM 459 N VAL A 34 4.041 -2.942 -4.028 1.00 0.00 N ATOM 460 CA VAL A 34 3.961 -1.486 -4.044 1.00 0.00 C ATOM 461 C VAL A 34 2.682 -0.998 -3.373 1.00 0.00 C ATOM 462 O VAL A 34 2.656 0.077 -2.774 1.00 0.00 O ATOM 463 CB VAL A 34 4.014 -0.937 -5.482 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.416 -1.075 -6.056 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.997 -1.645 -6.364 1.00 0.00 C ATOM 0 H VAL A 34 3.594 -3.398 -4.823 1.00 0.00 H new ATOM 0 HA VAL A 34 4.823 -1.116 -3.489 1.00 0.00 H new ATOM 0 HB VAL A 34 3.760 0.123 -5.455 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.433 -0.682 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.119 -0.516 -5.438 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.702 -2.127 -6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.050 -1.243 -7.376 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.215 -2.713 -6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.996 -1.488 -5.963 1.00 0.00 H new ATOM 475 N TYR A 35 1.622 -1.794 -3.478 1.00 0.00 N ATOM 476 CA TYR A 35 0.340 -1.439 -2.879 1.00 0.00 C ATOM 477 C TYR A 35 -0.130 -2.513 -1.902 1.00 0.00 C ATOM 478 O TYR A 35 -1.324 -2.641 -1.635 1.00 0.00 O ATOM 479 CB TYR A 35 -0.715 -1.227 -3.968 1.00 0.00 C ATOM 480 CG TYR A 35 -0.515 0.037 -4.776 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.115 1.221 -4.167 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.727 0.045 -6.149 1.00 0.00 C ATOM 483 CE1 TYR A 35 0.069 2.374 -4.905 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.545 1.195 -6.893 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.148 2.357 -6.266 1.00 0.00 C ATOM 486 OH TYR A 35 0.035 3.504 -7.003 1.00 0.00 O ATOM 0 H TYR A 35 1.625 -2.687 -3.971 1.00 0.00 H new ATOM 0 HA TYR A 35 0.476 -0.510 -2.326 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.704 -2.083 -4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.701 -1.198 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.054 1.240 -3.101 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.039 -0.863 -6.643 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.382 3.285 -4.417 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.713 1.184 -7.960 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.159 3.321 -7.946 1.00 0.00 H new ATOM 496 N CYS A 36 0.817 -3.279 -1.366 1.00 0.00 N ATOM 497 CA CYS A 36 0.493 -4.335 -0.413 1.00 0.00 C ATOM 498 C CYS A 36 -0.433 -5.376 -1.036 1.00 0.00 C ATOM 499 O CYS A 36 -1.655 -5.251 -0.967 1.00 0.00 O ATOM 500 CB CYS A 36 -0.170 -3.735 0.829 1.00 0.00 C ATOM 501 SG CYS A 36 0.859 -3.794 2.332 1.00 0.00 S ATOM 0 H CYS A 36 1.811 -3.188 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 36 1.423 -4.828 -0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.430 -2.697 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.103 -4.265 1.021 1.00 0.00 H new ATOM 506 N GLU A 37 0.153 -6.406 -1.644 1.00 0.00 N ATOM 507 CA GLU A 37 -0.632 -7.466 -2.273 1.00 0.00 C ATOM 508 C GLU A 37 0.263 -8.485 -2.974 1.00 0.00 C ATOM 509 O GLU A 37 -0.113 -9.048 -4.002 1.00 0.00 O ATOM 510 CB GLU A 37 -1.616 -6.868 -3.281 1.00 0.00 C ATOM 511 CG GLU A 37 -0.987 -5.825 -4.193 1.00 0.00 C ATOM 512 CD GLU A 37 -1.085 -6.196 -5.660 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.172 -7.405 -5.963 1.00 0.00 O ATOM 514 OE2 GLU A 37 -1.075 -5.278 -6.506 1.00 0.00 O ATOM 0 H GLU A 37 1.163 -6.529 -1.714 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.183 -7.980 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.032 -7.670 -3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.447 -6.414 -2.741 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.476 -4.865 -4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.062 -5.698 -3.924 1.00 0.00 H new ATOM 521 N ILE A 38 1.446 -8.724 -2.415 1.00 0.00 N ATOM 522 CA ILE A 38 2.382 -9.681 -2.994 1.00 0.00 C ATOM 523 C ILE A 38 2.913 -10.633 -1.925 1.00 0.00 C ATOM 524 O ILE A 38 2.229 -11.576 -1.525 1.00 0.00 O ATOM 525 CB ILE A 38 3.568 -8.969 -3.689 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.100 -8.299 -4.982 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.697 -9.949 -3.985 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.172 -7.127 -4.759 1.00 0.00 C ATOM 0 H ILE A 38 1.778 -8.269 -1.564 1.00 0.00 H new ATOM 0 HA ILE A 38 1.835 -10.251 -3.745 1.00 0.00 H new ATOM 0 HB ILE A 38 3.948 -8.205 -3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.972 -7.959 -5.541 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.593 -9.039 -5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.517 -9.423 -4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.052 -10.388 -3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.331 -10.738 -4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.883 -6.704 -5.721 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.282 -7.464 -4.228 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.682 -6.367 -4.167 1.00 0.00 H new