USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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 1 CYS N :NH3+ -147:sc= 0.172 (180deg=0.0107) USER MOD Single : A 6 GLN : amide:sc= -1.25 K(o=-1.3,f=-5.1!) USER MOD Single : A 10 ASN : amide:sc= 0.708 K(o=0.71,f=-7!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.308 K(o=0.31,f=-5.8!) USER MOD Single : A 22 ASN : amide:sc= -0.1 K(o=-0.1,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.101 -1.746 -3.071 1.00 0.00 N ATOM 2 CA CYS A 1 -8.787 -2.057 -2.546 1.00 0.00 C ATOM 3 C CYS A 1 -7.818 -2.284 -3.695 1.00 0.00 C ATOM 4 O CYS A 1 -8.223 -2.705 -4.789 1.00 0.00 O ATOM 5 CB CYS A 1 -8.860 -3.288 -1.636 1.00 0.00 C ATOM 6 SG CYS A 1 -9.514 -4.802 -2.428 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.583 -1.084 -2.430 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.005 -1.310 -4.010 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.659 -2.620 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.427 -1.219 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.861 -3.499 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.485 -3.048 -0.776 1.00 0.00 H new ATOM 13 N VAL A 2 -6.552 -1.992 -3.466 1.00 0.00 N ATOM 14 CA VAL A 2 -5.533 -2.154 -4.482 1.00 0.00 C ATOM 15 C VAL A 2 -4.697 -3.393 -4.217 1.00 0.00 C ATOM 16 O VAL A 2 -4.798 -4.013 -3.147 1.00 0.00 O ATOM 17 CB VAL A 2 -4.629 -0.902 -4.633 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.429 0.276 -5.153 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.961 -0.539 -3.325 1.00 0.00 C ATOM 0 H VAL A 2 -6.203 -1.638 -2.575 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.056 -2.279 -5.430 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.849 -1.147 -5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.777 1.144 -5.252 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.852 0.027 -6.126 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.234 0.505 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.336 0.342 -3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.722 -0.326 -2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.343 -1.372 -2.989 1.00 0.00 H new ATOM 29 N LEU A 3 -3.903 -3.762 -5.189 1.00 0.00 N ATOM 30 CA LEU A 3 -3.114 -4.964 -5.126 1.00 0.00 C ATOM 31 C LEU A 3 -1.637 -4.603 -4.964 1.00 0.00 C ATOM 32 O LEU A 3 -1.294 -3.414 -4.925 1.00 0.00 O ATOM 33 CB LEU A 3 -3.305 -5.769 -6.413 1.00 0.00 C ATOM 34 CG LEU A 3 -4.746 -5.963 -6.905 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.755 -6.695 -8.229 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.588 -6.704 -5.885 1.00 0.00 C ATOM 0 H LEU A 3 -3.785 -3.232 -6.053 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.435 -5.561 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.739 -5.280 -7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.862 -6.754 -6.266 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.186 -4.976 -7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.783 -6.825 -8.566 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.202 -6.116 -8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.286 -7.672 -8.108 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.602 -6.823 -6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.153 -7.686 -5.698 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.616 -6.137 -4.955 1.00 0.00 H new ATOM 48 N ILE A 4 -0.768 -5.606 -4.900 1.00 0.00 N ATOM 49 CA ILE A 4 0.675 -5.380 -4.732 1.00 0.00 C ATOM 50 C ILE A 4 1.275 -4.502 -5.841 1.00 0.00 C ATOM 51 O ILE A 4 0.964 -4.654 -7.029 1.00 0.00 O ATOM 52 CB ILE A 4 1.494 -6.697 -4.596 1.00 0.00 C ATOM 53 CG1 ILE A 4 1.251 -7.638 -5.793 1.00 0.00 C ATOM 54 CG2 ILE A 4 1.178 -7.387 -3.279 1.00 0.00 C ATOM 55 CD1 ILE A 4 2.076 -8.913 -5.764 1.00 0.00 C ATOM 0 H ILE A 4 -1.033 -6.589 -4.962 1.00 0.00 H new ATOM 0 HA ILE A 4 0.757 -4.840 -3.789 1.00 0.00 H new ATOM 0 HB ILE A 4 2.553 -6.438 -4.599 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.194 -7.904 -5.823 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.470 -7.098 -6.714 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.759 -8.306 -3.201 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.432 -6.725 -2.451 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.115 -7.626 -3.239 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.844 -9.517 -6.641 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.136 -8.660 -5.768 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.841 -9.478 -4.862 1.00 0.00 H new ATOM 67 N GLY A 5 2.073 -3.546 -5.426 1.00 0.00 N ATOM 68 CA GLY A 5 2.745 -2.650 -6.334 1.00 0.00 C ATOM 69 C GLY A 5 1.995 -1.361 -6.523 1.00 0.00 C ATOM 70 O GLY A 5 2.585 -0.332 -6.869 1.00 0.00 O ATOM 0 H GLY A 5 2.275 -3.368 -4.442 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.744 -2.434 -5.955 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.869 -3.140 -7.299 1.00 0.00 H new ATOM 74 N GLN A 6 0.711 -1.403 -6.287 1.00 0.00 N ATOM 75 CA GLN A 6 -0.130 -0.241 -6.421 1.00 0.00 C ATOM 76 C GLN A 6 -0.057 0.586 -5.176 1.00 0.00 C ATOM 77 O GLN A 6 0.206 0.069 -4.082 1.00 0.00 O ATOM 78 CB GLN A 6 -1.551 -0.658 -6.690 1.00 0.00 C ATOM 79 CG GLN A 6 -1.758 -1.249 -8.067 1.00 0.00 C ATOM 80 CD GLN A 6 -3.006 -2.077 -8.154 1.00 0.00 C ATOM 81 OE1 GLN A 6 -2.962 -3.260 -7.952 1.00 0.00 O ATOM 82 NE2 GLN A 6 -4.116 -1.484 -8.428 1.00 0.00 N ATOM 0 H GLN A 6 0.216 -2.246 -5.995 1.00 0.00 H new ATOM 0 HA GLN A 6 0.221 0.357 -7.262 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.854 -1.389 -5.941 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.203 0.208 -6.573 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.808 -0.444 -8.801 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.898 -1.865 -8.328 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.129 -0.478 -8.596 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.982 -2.020 -8.477 1.00 0.00 H new ATOM 91 N ARG A 7 -0.282 1.852 -5.346 1.00 0.00 N ATOM 92 CA ARG A 7 -0.177 2.803 -4.268 1.00 0.00 C ATOM 93 C ARG A 7 -1.484 2.893 -3.520 1.00 0.00 C ATOM 94 O ARG A 7 -2.569 2.780 -4.113 1.00 0.00 O ATOM 95 CB ARG A 7 0.283 4.176 -4.779 1.00 0.00 C ATOM 96 CG ARG A 7 -0.704 4.876 -5.692 1.00 0.00 C ATOM 97 CD ARG A 7 -0.124 6.158 -6.259 1.00 0.00 C ATOM 98 NE ARG A 7 0.241 7.121 -5.213 1.00 0.00 N ATOM 99 CZ ARG A 7 0.821 8.306 -5.434 1.00 0.00 C ATOM 100 NH1 ARG A 7 1.093 8.697 -6.672 1.00 0.00 N ATOM 101 NH2 ARG A 7 1.133 9.088 -4.416 1.00 0.00 N ATOM 0 H ARG A 7 -0.546 2.264 -6.241 1.00 0.00 H new ATOM 0 HA ARG A 7 0.585 2.453 -3.571 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.483 4.819 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.226 4.053 -5.312 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.982 4.209 -6.508 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.616 5.101 -5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.758 5.922 -6.854 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.850 6.615 -6.932 1.00 0.00 H new ATOM 0 HE ARG A 7 0.037 6.868 -4.246 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.860 8.093 -7.460 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.535 9.601 -6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.932 8.788 -3.462 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.575 9.992 -4.584 1.00 0.00 H new ATOM 115 N CYS A 8 -1.383 3.096 -2.255 1.00 0.00 N ATOM 116 CA CYS A 8 -2.519 3.102 -1.387 1.00 0.00 C ATOM 117 C CYS A 8 -2.330 4.134 -0.294 1.00 0.00 C ATOM 118 O CYS A 8 -1.280 4.803 -0.239 1.00 0.00 O ATOM 119 CB CYS A 8 -2.682 1.709 -0.785 1.00 0.00 C ATOM 120 SG CYS A 8 -1.190 1.074 0.032 1.00 0.00 S ATOM 0 H CYS A 8 -0.496 3.266 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.416 3.362 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.498 1.731 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.974 1.016 -1.574 1.00 0.00 H new ATOM 125 N ASP A 9 -3.333 4.299 0.531 1.00 0.00 N ATOM 126 CA ASP A 9 -3.281 5.208 1.649 1.00 0.00 C ATOM 127 C ASP A 9 -4.067 4.597 2.776 1.00 0.00 C ATOM 128 O ASP A 9 -5.259 4.367 2.655 1.00 0.00 O ATOM 129 CB ASP A 9 -3.896 6.556 1.292 1.00 0.00 C ATOM 130 CG ASP A 9 -3.678 7.594 2.366 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.652 8.297 2.336 1.00 0.00 O ATOM 132 OD2 ASP A 9 -4.520 7.744 3.246 1.00 0.00 O ATOM 0 H ASP A 9 -4.219 3.801 0.445 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.241 5.373 1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.466 6.911 0.355 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.966 6.431 1.124 1.00 0.00 H new ATOM 137 N ASN A 10 -3.393 4.310 3.848 1.00 0.00 N ATOM 138 CA ASN A 10 -3.993 3.679 5.031 1.00 0.00 C ATOM 139 C ASN A 10 -5.064 4.524 5.668 1.00 0.00 C ATOM 140 O ASN A 10 -6.051 3.995 6.185 1.00 0.00 O ATOM 141 CB ASN A 10 -2.933 3.362 6.092 1.00 0.00 C ATOM 142 CG ASN A 10 -2.075 2.158 5.781 1.00 0.00 C ATOM 143 OD1 ASN A 10 -2.528 1.188 5.172 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.832 2.205 6.186 1.00 0.00 N ATOM 0 H ASN A 10 -2.396 4.502 3.948 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.449 2.758 4.667 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.287 4.231 6.213 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.431 3.200 7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.205 1.422 6.000 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.490 3.024 6.688 1.00 0.00 H new ATOM 151 N ASP A 11 -4.903 5.819 5.596 1.00 0.00 N ATOM 152 CA ASP A 11 -5.776 6.737 6.303 1.00 0.00 C ATOM 153 C ASP A 11 -7.045 6.991 5.538 1.00 0.00 C ATOM 154 O ASP A 11 -8.136 6.748 6.026 1.00 0.00 O ATOM 155 CB ASP A 11 -5.070 8.082 6.548 1.00 0.00 C ATOM 156 CG ASP A 11 -3.782 7.949 7.309 1.00 0.00 C ATOM 157 OD1 ASP A 11 -3.810 7.890 8.562 1.00 0.00 O ATOM 158 OD2 ASP A 11 -2.698 7.881 6.672 1.00 0.00 O ATOM 0 H ASP A 11 -4.169 6.272 5.051 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.023 6.270 7.256 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.869 8.559 5.589 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.742 8.742 7.097 1.00 0.00 H new ATOM 163 N ARG A 12 -6.892 7.443 4.334 1.00 0.00 N ATOM 164 CA ARG A 12 -7.998 7.897 3.517 1.00 0.00 C ATOM 165 C ARG A 12 -8.494 6.836 2.561 1.00 0.00 C ATOM 166 O ARG A 12 -9.634 6.908 2.071 1.00 0.00 O ATOM 167 CB ARG A 12 -7.555 9.123 2.745 1.00 0.00 C ATOM 168 CG ARG A 12 -7.147 10.274 3.641 1.00 0.00 C ATOM 169 CD ARG A 12 -6.315 11.282 2.892 1.00 0.00 C ATOM 170 NE ARG A 12 -5.016 10.716 2.472 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.029 11.423 1.893 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.202 12.711 1.622 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.883 10.835 1.584 1.00 0.00 N ATOM 0 H ARG A 12 -5.985 7.513 3.873 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.832 8.133 4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.717 8.856 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.366 9.448 2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.037 10.759 4.041 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.582 9.893 4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.863 11.626 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.145 12.154 3.523 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.857 9.721 2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.085 13.167 1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.452 13.245 1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.748 9.844 1.785 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.136 11.373 1.145 1.00 0.00 H new ATOM 187 N GLY A 13 -7.661 5.867 2.299 1.00 0.00 N ATOM 188 CA GLY A 13 -7.986 4.836 1.363 1.00 0.00 C ATOM 189 C GLY A 13 -7.443 5.183 -0.001 1.00 0.00 C ATOM 190 O GLY A 13 -7.119 6.352 -0.252 1.00 0.00 O ATOM 0 H GLY A 13 -6.741 5.773 2.729 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.569 3.886 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.067 4.709 1.311 1.00 0.00 H new ATOM 194 N PRO A 14 -7.326 4.229 -0.914 1.00 0.00 N ATOM 195 CA PRO A 14 -7.703 2.838 -0.676 1.00 0.00 C ATOM 196 C PRO A 14 -6.561 2.067 -0.018 1.00 0.00 C ATOM 197 O PRO A 14 -5.444 2.565 0.064 1.00 0.00 O ATOM 198 CB PRO A 14 -7.929 2.325 -2.096 1.00 0.00 C ATOM 199 CG PRO A 14 -6.958 3.084 -2.935 1.00 0.00 C ATOM 200 CD PRO A 14 -6.787 4.427 -2.277 1.00 0.00 C ATOM 0 HA PRO A 14 -8.561 2.727 -0.014 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.753 1.251 -2.161 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.954 2.500 -2.421 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.005 2.558 -2.998 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.329 3.195 -3.954 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.740 4.729 -2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.331 5.206 -2.812 1.00 0.00 H new ATOM 208 N ARG A 15 -6.844 0.894 0.474 1.00 0.00 N ATOM 209 CA ARG A 15 -5.807 0.059 1.036 1.00 0.00 C ATOM 210 C ARG A 15 -5.665 -1.203 0.218 1.00 0.00 C ATOM 211 O ARG A 15 -6.393 -1.398 -0.758 1.00 0.00 O ATOM 212 CB ARG A 15 -6.051 -0.293 2.510 1.00 0.00 C ATOM 213 CG ARG A 15 -6.127 0.901 3.441 1.00 0.00 C ATOM 214 CD ARG A 15 -6.172 0.456 4.897 1.00 0.00 C ATOM 215 NE ARG A 15 -4.897 -0.154 5.322 1.00 0.00 N ATOM 216 CZ ARG A 15 -4.747 -1.362 5.891 1.00 0.00 C ATOM 217 NH1 ARG A 15 -5.798 -2.151 6.106 1.00 0.00 N ATOM 218 NH2 ARG A 15 -3.537 -1.768 6.254 1.00 0.00 N ATOM 0 H ARG A 15 -7.780 0.490 0.500 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.882 0.635 1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.981 -0.856 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.251 -0.951 2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.264 1.547 3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.014 1.491 3.210 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.395 1.313 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.982 -0.261 5.033 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.050 0.393 5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.732 -1.841 5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.669 -3.066 6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.729 -1.164 6.101 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.415 -2.684 6.687 1.00 0.00 H new ATOM 232 N CYS A 16 -4.744 -2.029 0.593 1.00 0.00 N ATOM 233 CA CYS A 16 -4.495 -3.297 -0.067 1.00 0.00 C ATOM 234 C CYS A 16 -5.649 -4.257 0.153 1.00 0.00 C ATOM 235 O CYS A 16 -6.319 -4.214 1.190 1.00 0.00 O ATOM 236 CB CYS A 16 -3.250 -3.895 0.545 1.00 0.00 C ATOM 237 SG CYS A 16 -1.885 -2.727 0.586 1.00 0.00 S ATOM 0 H CYS A 16 -4.123 -1.850 1.382 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.380 -3.132 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.470 -4.229 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.955 -4.776 -0.024 1.00 0.00 H new ATOM 242 N CYS A 17 -5.919 -5.077 -0.835 1.00 0.00 N ATOM 243 CA CYS A 17 -6.881 -6.149 -0.675 1.00 0.00 C ATOM 244 C CYS A 17 -6.259 -7.196 0.249 1.00 0.00 C ATOM 245 O CYS A 17 -5.025 -7.272 0.366 1.00 0.00 O ATOM 246 CB CYS A 17 -7.205 -6.789 -2.035 1.00 0.00 C ATOM 247 SG CYS A 17 -7.881 -5.647 -3.294 1.00 0.00 S ATOM 0 H CYS A 17 -5.488 -5.025 -1.758 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.808 -5.759 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.296 -7.243 -2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.921 -7.595 -1.877 1.00 0.00 H new ATOM 252 N SER A 18 -7.092 -7.957 0.916 1.00 0.00 N ATOM 253 CA SER A 18 -6.662 -8.995 1.811 1.00 0.00 C ATOM 254 C SER A 18 -5.844 -10.028 1.029 1.00 0.00 C ATOM 255 O SER A 18 -6.361 -10.694 0.120 1.00 0.00 O ATOM 256 CB SER A 18 -7.898 -9.637 2.464 1.00 0.00 C ATOM 257 OG SER A 18 -7.554 -10.616 3.436 1.00 0.00 O ATOM 0 H SER A 18 -8.106 -7.868 0.848 1.00 0.00 H new ATOM 0 HA SER A 18 -6.030 -8.585 2.599 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.502 -8.860 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.515 -10.097 1.692 1.00 0.00 H new ATOM 0 HG SER A 18 -8.371 -10.994 3.823 1.00 0.00 H new ATOM 263 N GLY A 19 -4.571 -10.103 1.341 1.00 0.00 N ATOM 264 CA GLY A 19 -3.684 -11.013 0.661 1.00 0.00 C ATOM 265 C GLY A 19 -2.759 -10.283 -0.287 1.00 0.00 C ATOM 266 O GLY A 19 -1.935 -10.891 -0.957 1.00 0.00 O ATOM 0 H GLY A 19 -4.126 -9.540 2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.094 -11.564 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.269 -11.747 0.107 1.00 0.00 H new ATOM 270 N GLN A 20 -2.899 -8.972 -0.340 1.00 0.00 N ATOM 271 CA GLN A 20 -2.081 -8.135 -1.201 1.00 0.00 C ATOM 272 C GLN A 20 -1.084 -7.333 -0.388 1.00 0.00 C ATOM 273 O GLN A 20 -0.757 -6.193 -0.724 1.00 0.00 O ATOM 274 CB GLN A 20 -2.960 -7.207 -2.039 1.00 0.00 C ATOM 275 CG GLN A 20 -3.853 -7.948 -3.004 1.00 0.00 C ATOM 276 CD GLN A 20 -3.075 -8.689 -4.071 1.00 0.00 C ATOM 277 OE1 GLN A 20 -1.993 -8.261 -4.490 1.00 0.00 O ATOM 278 NE2 GLN A 20 -3.595 -9.796 -4.501 1.00 0.00 N ATOM 0 H GLN A 20 -3.583 -8.456 0.213 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.523 -8.785 -1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.577 -6.602 -1.374 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.324 -6.520 -2.597 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.469 -8.657 -2.451 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.532 -7.241 -3.481 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.490 -10.117 -4.131 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.109 -10.346 -5.209 1.00 0.00 H new ATOM 287 N GLY A 21 -0.614 -7.919 0.681 1.00 0.00 N ATOM 288 CA GLY A 21 0.370 -7.265 1.483 1.00 0.00 C ATOM 289 C GLY A 21 -0.209 -6.254 2.419 1.00 0.00 C ATOM 290 O GLY A 21 -1.279 -6.465 3.016 1.00 0.00 O ATOM 0 H GLY A 21 -0.898 -8.842 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.915 -8.013 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.093 -6.775 0.831 1.00 0.00 H new ATOM 294 N ASN A 22 0.485 -5.176 2.540 1.00 0.00 N ATOM 295 CA ASN A 22 0.123 -4.073 3.385 1.00 0.00 C ATOM 296 C ASN A 22 0.708 -2.854 2.742 1.00 0.00 C ATOM 297 O ASN A 22 1.608 -2.987 1.896 1.00 0.00 O ATOM 298 CB ASN A 22 0.752 -4.255 4.775 1.00 0.00 C ATOM 299 CG ASN A 22 0.347 -3.168 5.767 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.744 -2.589 5.681 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.211 -2.882 6.697 1.00 0.00 N ATOM 0 H ASN A 22 1.358 -5.025 2.035 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.958 -3.999 3.501 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.462 -5.227 5.173 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.838 -4.262 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.999 -2.160 7.386 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.100 -3.380 6.737 1.00 0.00 H new ATOM 308 N CYS A 23 0.192 -1.701 3.083 1.00 0.00 N ATOM 309 CA CYS A 23 0.720 -0.458 2.592 1.00 0.00 C ATOM 310 C CYS A 23 2.046 -0.186 3.256 1.00 0.00 C ATOM 311 O CYS A 23 2.108 0.275 4.408 1.00 0.00 O ATOM 312 CB CYS A 23 -0.252 0.699 2.843 1.00 0.00 C ATOM 313 SG CYS A 23 -1.804 0.588 1.902 1.00 0.00 S ATOM 0 H CYS A 23 -0.607 -1.599 3.709 1.00 0.00 H new ATOM 0 HA CYS A 23 0.860 -0.539 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.487 0.737 3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.245 1.636 2.593 1.00 0.00 H new ATOM 318 N VAL A 24 3.088 -0.522 2.559 1.00 0.00 N ATOM 319 CA VAL A 24 4.421 -0.329 3.009 1.00 0.00 C ATOM 320 C VAL A 24 4.907 0.972 2.402 1.00 0.00 C ATOM 321 O VAL A 24 4.784 1.176 1.180 1.00 0.00 O ATOM 322 CB VAL A 24 5.340 -1.493 2.554 1.00 0.00 C ATOM 323 CG1 VAL A 24 6.759 -1.316 3.069 1.00 0.00 C ATOM 324 CG2 VAL A 24 4.778 -2.838 2.997 1.00 0.00 C ATOM 0 H VAL A 24 3.026 -0.950 1.635 1.00 0.00 H new ATOM 0 HA VAL A 24 4.449 -0.299 4.098 1.00 0.00 H new ATOM 0 HB VAL A 24 5.373 -1.474 1.465 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.375 -2.149 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.171 -0.382 2.687 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.750 -1.290 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.441 -3.637 2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.700 -2.859 4.084 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.790 -2.982 2.559 1.00 0.00 H new ATOM 334 N PRO A 25 5.407 1.883 3.231 1.00 0.00 N ATOM 335 CA PRO A 25 5.860 3.187 2.784 1.00 0.00 C ATOM 336 C PRO A 25 6.970 3.097 1.740 1.00 0.00 C ATOM 337 O PRO A 25 7.997 2.432 1.944 1.00 0.00 O ATOM 338 CB PRO A 25 6.370 3.871 4.057 1.00 0.00 C ATOM 339 CG PRO A 25 5.737 3.122 5.172 1.00 0.00 C ATOM 340 CD PRO A 25 5.564 1.718 4.681 1.00 0.00 C ATOM 0 HA PRO A 25 5.056 3.737 2.295 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.457 3.829 4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 25 6.090 4.924 4.079 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.362 3.149 6.064 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.777 3.562 5.442 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.427 1.098 4.924 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.692 1.240 5.128 1.00 0.00 H new ATOM 348 N LEU A 26 6.743 3.766 0.643 1.00 0.00 N ATOM 349 CA LEU A 26 7.660 3.825 -0.456 1.00 0.00 C ATOM 350 C LEU A 26 8.064 5.282 -0.621 1.00 0.00 C ATOM 351 O LEU A 26 7.180 6.155 -0.672 1.00 0.00 O ATOM 352 CB LEU A 26 6.967 3.342 -1.739 1.00 0.00 C ATOM 353 CG LEU A 26 7.823 3.302 -3.016 1.00 0.00 C ATOM 354 CD1 LEU A 26 8.904 2.235 -2.925 1.00 0.00 C ATOM 355 CD2 LEU A 26 6.958 3.085 -4.243 1.00 0.00 C ATOM 0 H LEU A 26 5.888 4.300 0.487 1.00 0.00 H new ATOM 0 HA LEU A 26 8.528 3.192 -0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.579 2.340 -1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.109 3.988 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 26 8.315 4.270 -3.112 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.491 2.233 -3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.556 2.449 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.440 1.258 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.588 3.061 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.425 2.139 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.239 3.899 -4.330 1.00 0.00 H new ATOM 367 N PRO A 27 9.371 5.588 -0.745 1.00 0.00 N ATOM 368 CA PRO A 27 9.884 6.975 -0.838 1.00 0.00 C ATOM 369 C PRO A 27 9.620 7.628 -2.207 1.00 0.00 C ATOM 370 O PRO A 27 10.506 8.252 -2.806 1.00 0.00 O ATOM 371 CB PRO A 27 11.396 6.813 -0.619 1.00 0.00 C ATOM 372 CG PRO A 27 11.598 5.393 -0.220 1.00 0.00 C ATOM 373 CD PRO A 27 10.473 4.626 -0.804 1.00 0.00 C ATOM 0 HA PRO A 27 9.392 7.627 -0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.950 7.046 -1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.754 7.492 0.155 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.554 5.019 -0.587 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.613 5.294 0.865 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.683 4.312 -1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 27 10.256 3.724 -0.232 1.00 0.00 H new ATOM 381 N PHE A 28 8.418 7.469 -2.682 1.00 0.00 N ATOM 382 CA PHE A 28 7.967 8.009 -3.942 1.00 0.00 C ATOM 383 C PHE A 28 6.500 8.318 -3.853 1.00 0.00 C ATOM 384 O PHE A 28 6.086 9.467 -3.777 1.00 0.00 O ATOM 385 CB PHE A 28 8.152 7.006 -5.103 1.00 0.00 C ATOM 386 CG PHE A 28 9.547 6.745 -5.552 1.00 0.00 C ATOM 387 CD1 PHE A 28 10.168 7.614 -6.427 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.226 5.615 -5.137 1.00 0.00 C ATOM 389 CE1 PHE A 28 11.436 7.363 -6.879 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.499 5.363 -5.581 1.00 0.00 C ATOM 391 CZ PHE A 28 12.102 6.239 -6.456 1.00 0.00 C ATOM 0 H PHE A 28 7.697 6.942 -2.189 1.00 0.00 H new ATOM 0 HA PHE A 28 8.561 8.901 -4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.708 6.056 -4.805 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.583 7.369 -5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.648 8.501 -6.758 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.750 4.924 -4.457 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.911 8.047 -7.566 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.026 4.482 -5.246 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.103 6.041 -6.811 1.00 0.00 H new ATOM 401 N LEU A 29 5.728 7.258 -3.785 1.00 0.00 N ATOM 402 CA LEU A 29 4.289 7.326 -3.887 1.00 0.00 C ATOM 403 C LEU A 29 3.633 7.370 -2.513 1.00 0.00 C ATOM 404 O LEU A 29 2.416 7.343 -2.400 1.00 0.00 O ATOM 405 CB LEU A 29 3.790 6.112 -4.683 1.00 0.00 C ATOM 406 CG LEU A 29 4.544 5.812 -6.001 1.00 0.00 C ATOM 407 CD1 LEU A 29 3.953 4.618 -6.709 1.00 0.00 C ATOM 408 CD2 LEU A 29 4.585 7.021 -6.928 1.00 0.00 C ATOM 0 H LEU A 29 6.087 6.312 -3.656 1.00 0.00 H new ATOM 0 HA LEU A 29 4.015 8.246 -4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.852 5.232 -4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.736 6.263 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 29 5.573 5.576 -5.728 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.504 4.432 -7.631 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.020 3.742 -6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.907 4.816 -6.945 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.124 6.763 -7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.568 7.321 -7.181 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.093 7.846 -6.428 1.00 0.00 H new ATOM 420 N GLY A 30 4.442 7.372 -1.483 1.00 0.00 N ATOM 421 CA GLY A 30 3.927 7.402 -0.144 1.00 0.00 C ATOM 422 C GLY A 30 3.890 6.022 0.429 1.00 0.00 C ATOM 423 O GLY A 30 4.762 5.640 1.206 1.00 0.00 O ATOM 0 H GLY A 30 5.460 7.353 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.550 8.045 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.925 7.831 -0.142 1.00 0.00 H new ATOM 427 N GLY A 31 2.924 5.269 0.025 1.00 0.00 N ATOM 428 CA GLY A 31 2.796 3.917 0.462 1.00 0.00 C ATOM 429 C GLY A 31 2.222 3.076 -0.622 1.00 0.00 C ATOM 430 O GLY A 31 1.330 3.527 -1.359 1.00 0.00 O ATOM 0 H GLY A 31 2.196 5.574 -0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.771 3.529 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.157 3.872 1.344 1.00 0.00 H new ATOM 434 N VAL A 32 2.746 1.893 -0.769 1.00 0.00 N ATOM 435 CA VAL A 32 2.257 0.956 -1.777 1.00 0.00 C ATOM 436 C VAL A 32 2.104 -0.411 -1.154 1.00 0.00 C ATOM 437 O VAL A 32 2.733 -0.716 -0.139 1.00 0.00 O ATOM 438 CB VAL A 32 3.181 0.835 -3.049 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.416 2.166 -3.735 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.496 0.145 -2.750 1.00 0.00 C ATOM 0 H VAL A 32 3.519 1.539 -0.205 1.00 0.00 H new ATOM 0 HA VAL A 32 1.302 1.353 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 32 2.629 0.204 -3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.059 2.019 -4.603 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.462 2.583 -4.056 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.897 2.854 -3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.093 0.089 -3.660 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.040 0.711 -1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.303 -0.862 -2.380 1.00 0.00 H new ATOM 450 N CYS A 33 1.275 -1.216 -1.746 1.00 0.00 N ATOM 451 CA CYS A 33 1.039 -2.551 -1.264 1.00 0.00 C ATOM 452 C CYS A 33 2.209 -3.454 -1.570 1.00 0.00 C ATOM 453 O CYS A 33 2.638 -3.572 -2.732 1.00 0.00 O ATOM 454 CB CYS A 33 -0.236 -3.105 -1.859 1.00 0.00 C ATOM 455 SG CYS A 33 -1.699 -2.190 -1.349 1.00 0.00 S ATOM 0 H CYS A 33 0.740 -0.969 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 33 0.927 -2.508 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.162 -3.086 -2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.345 -4.149 -1.565 1.00 0.00 H new ATOM 460 N ALA A 34 2.739 -4.070 -0.547 1.00 0.00 N ATOM 461 CA ALA A 34 3.843 -4.961 -0.683 1.00 0.00 C ATOM 462 C ALA A 34 3.691 -6.087 0.303 1.00 0.00 C ATOM 463 O ALA A 34 3.174 -5.883 1.416 1.00 0.00 O ATOM 464 CB ALA A 34 5.164 -4.226 -0.471 1.00 0.00 C ATOM 0 H ALA A 34 2.407 -3.961 0.411 1.00 0.00 H new ATOM 0 HA ALA A 34 3.855 -5.368 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.992 -4.927 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.261 -3.432 -1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.183 -3.794 0.530 1.00 0.00 H new ATOM 470 N VAL A 35 4.079 -7.258 -0.111 1.00 0.00 N ATOM 471 CA VAL A 35 4.021 -8.426 0.724 1.00 0.00 C ATOM 472 C VAL A 35 5.310 -8.601 1.512 1.00 0.00 C ATOM 473 O VAL A 35 6.357 -8.942 0.912 1.00 0.00 O ATOM 474 CB VAL A 35 3.637 -9.727 -0.054 1.00 0.00 C ATOM 475 CG1 VAL A 35 2.171 -9.692 -0.427 1.00 0.00 C ATOM 476 CG2 VAL A 35 4.469 -9.892 -1.320 1.00 0.00 C ATOM 477 OXT VAL A 35 5.284 -8.406 2.744 1.00 0.00 O ATOM 0 H VAL A 35 4.448 -7.432 -1.046 1.00 0.00 H new ATOM 0 HA VAL A 35 3.210 -8.256 1.432 1.00 0.00 H new ATOM 0 HB VAL A 35 3.838 -10.573 0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.912 -10.602 -0.969 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.567 -9.624 0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.977 -8.826 -1.059 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.173 -10.807 -1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.305 -9.038 -1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.525 -9.949 -1.056 1.00 0.00 H new TER 487 VAL A 35