USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -103:sc= 0.979 (180deg=-1.29!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0616 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000778) USER MOD Single : A 11 ASN : amide:sc= -0.989 K(o=-0.99,f=-2.1) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.239) USER MOD Single : A 19 ASN : amide:sc= -9.69! C(o=-9.7!,f=-18!) USER MOD Single : A 27 MET CE :methyl -147:sc= -0.154 (180deg=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.660 0.707 -3.372 1.00 0.00 N ATOM 2 CA GLY A 1 -11.477 1.582 -3.106 1.00 0.00 C ATOM 3 C GLY A 1 -10.194 0.756 -3.210 1.00 0.00 C ATOM 4 O GLY A 1 -10.058 -0.271 -2.571 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.531 1.270 -3.301 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.586 0.304 -4.328 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.687 -0.062 -2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.451 2.404 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.556 2.026 -2.114 1.00 0.00 H new ATOM 10 N CYS A 2 -9.257 1.188 -4.019 1.00 0.00 N ATOM 11 CA CYS A 2 -7.982 0.421 -4.175 1.00 0.00 C ATOM 12 C CYS A 2 -6.974 1.255 -4.972 1.00 0.00 C ATOM 13 O CYS A 2 -7.258 1.674 -6.082 1.00 0.00 O ATOM 14 CB CYS A 2 -8.361 -0.851 -4.957 1.00 0.00 C ATOM 15 SG CYS A 2 -7.062 -2.096 -4.741 1.00 0.00 S ATOM 0 H CYS A 2 -9.320 2.039 -4.578 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.525 0.181 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.316 -1.239 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.485 -0.618 -6.015 1.00 0.00 H new ATOM 20 N LYS A 3 -5.809 1.514 -4.424 1.00 0.00 N ATOM 21 CA LYS A 3 -4.795 2.339 -5.166 1.00 0.00 C ATOM 22 C LYS A 3 -3.492 1.562 -5.377 1.00 0.00 C ATOM 23 O LYS A 3 -3.390 0.390 -5.058 1.00 0.00 O ATOM 24 CB LYS A 3 -4.534 3.573 -4.289 1.00 0.00 C ATOM 25 CG LYS A 3 -5.861 4.241 -3.890 1.00 0.00 C ATOM 26 CD LYS A 3 -5.689 4.965 -2.547 1.00 0.00 C ATOM 27 CE LYS A 3 -6.884 5.897 -2.294 1.00 0.00 C ATOM 28 NZ LYS A 3 -8.098 5.019 -2.298 1.00 0.00 N ATOM 0 H LYS A 3 -5.516 1.193 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.164 2.609 -6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.984 3.281 -3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.910 4.285 -4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.169 4.949 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.648 3.491 -3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.608 4.237 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.763 5.540 -2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.780 6.415 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.953 6.662 -3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.601 5.126 -3.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.809 4.027 -2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.728 5.294 -1.517 1.00 0.00 H new ATOM 42 N LEU A 4 -2.501 2.216 -5.920 1.00 0.00 N ATOM 43 CA LEU A 4 -1.190 1.550 -6.174 1.00 0.00 C ATOM 44 C LEU A 4 -0.213 1.864 -5.023 1.00 0.00 C ATOM 45 O LEU A 4 -0.595 1.905 -3.869 1.00 0.00 O ATOM 46 CB LEU A 4 -0.698 2.146 -7.515 1.00 0.00 C ATOM 47 CG LEU A 4 -1.527 1.613 -8.693 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.618 0.090 -8.620 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.931 2.215 -8.653 1.00 0.00 C ATOM 0 H LEU A 4 -2.544 3.195 -6.202 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.267 0.464 -6.227 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.766 3.233 -7.480 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.353 1.897 -7.664 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.040 1.897 -9.626 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.208 -0.280 -9.459 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.616 -0.337 -8.664 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.095 -0.202 -7.685 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.514 1.833 -9.491 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.418 1.941 -7.717 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.863 3.301 -8.722 1.00 0.00 H new ATOM 61 N THR A 5 1.044 2.071 -5.326 1.00 0.00 N ATOM 62 CA THR A 5 2.052 2.362 -4.262 1.00 0.00 C ATOM 63 C THR A 5 1.983 3.838 -3.816 1.00 0.00 C ATOM 64 O THR A 5 1.491 4.143 -2.748 1.00 0.00 O ATOM 65 CB THR A 5 3.424 2.039 -4.892 1.00 0.00 C ATOM 66 OG1 THR A 5 3.254 1.184 -6.019 1.00 0.00 O ATOM 67 CG2 THR A 5 4.303 1.339 -3.858 1.00 0.00 C ATOM 0 H THR A 5 1.418 2.050 -6.275 1.00 0.00 H new ATOM 0 HA THR A 5 1.870 1.767 -3.367 1.00 0.00 H new ATOM 0 HB THR A 5 3.896 2.967 -5.214 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.129 0.985 -6.414 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.273 1.110 -4.300 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.442 1.992 -2.997 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.822 0.414 -3.538 1.00 0.00 H new ATOM 75 N PHE A 6 2.472 4.755 -4.618 1.00 0.00 N ATOM 76 CA PHE A 6 2.458 6.205 -4.226 1.00 0.00 C ATOM 77 C PHE A 6 1.048 6.825 -4.307 1.00 0.00 C ATOM 78 O PHE A 6 0.890 7.969 -4.692 1.00 0.00 O ATOM 79 CB PHE A 6 3.411 6.900 -5.213 1.00 0.00 C ATOM 80 CG PHE A 6 4.557 7.524 -4.450 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.280 6.764 -3.521 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.890 8.867 -4.663 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.337 7.346 -2.810 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.947 9.447 -3.953 1.00 0.00 C ATOM 85 CZ PHE A 6 6.669 8.688 -3.025 1.00 0.00 C ATOM 0 H PHE A 6 2.882 4.562 -5.532 1.00 0.00 H new ATOM 0 HA PHE A 6 2.768 6.326 -3.188 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.791 6.179 -5.937 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.875 7.665 -5.776 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.022 5.729 -3.353 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.331 9.455 -5.375 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.896 6.759 -2.096 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.206 10.482 -4.121 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.482 9.138 -2.475 1.00 0.00 H new ATOM 95 N TRP A 7 0.029 6.102 -3.915 1.00 0.00 N ATOM 96 CA TRP A 7 -1.344 6.671 -3.934 1.00 0.00 C ATOM 97 C TRP A 7 -1.783 6.887 -2.485 1.00 0.00 C ATOM 98 O TRP A 7 -1.916 5.933 -1.742 1.00 0.00 O ATOM 99 CB TRP A 7 -2.219 5.609 -4.599 1.00 0.00 C ATOM 100 CG TRP A 7 -1.901 5.517 -6.055 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.661 5.364 -6.573 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.814 5.564 -7.185 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.754 5.326 -7.950 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.060 5.444 -8.378 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.208 5.705 -7.287 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.673 5.460 -9.636 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.833 5.721 -8.550 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.065 5.598 -9.724 1.00 0.00 C ATOM 0 H TRP A 7 0.094 5.140 -3.582 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.409 7.620 -4.466 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.056 4.642 -4.122 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.272 5.858 -4.464 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.253 5.285 -6.003 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.046 5.223 -8.575 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.804 5.802 -6.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.078 5.367 -10.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.906 5.828 -8.618 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.548 5.610 -10.690 1.00 0.00 H new ATOM 119 N LYS A 8 -1.977 8.121 -2.076 1.00 0.00 N ATOM 120 CA LYS A 8 -2.386 8.416 -0.659 1.00 0.00 C ATOM 121 C LYS A 8 -3.319 7.322 -0.119 1.00 0.00 C ATOM 122 O LYS A 8 -4.496 7.291 -0.422 1.00 0.00 O ATOM 123 CB LYS A 8 -3.123 9.760 -0.725 1.00 0.00 C ATOM 124 CG LYS A 8 -2.134 10.880 -1.072 1.00 0.00 C ATOM 125 CD LYS A 8 -1.705 11.606 0.207 1.00 0.00 C ATOM 126 CE LYS A 8 -2.103 13.086 0.118 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.819 13.650 1.468 1.00 0.00 N ATOM 0 H LYS A 8 -1.869 8.945 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.525 8.450 0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.913 9.715 -1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.602 9.969 0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.261 10.464 -1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.596 11.584 -1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.176 11.144 1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.627 11.516 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.530 13.602 -0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.156 13.195 -0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.067 14.660 1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.383 13.145 2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.808 13.539 1.685 1.00 0.00 H new ATOM 141 N CYS A 9 -2.793 6.418 0.668 1.00 0.00 N ATOM 142 CA CYS A 9 -3.650 5.317 1.216 1.00 0.00 C ATOM 143 C CYS A 9 -3.817 5.452 2.734 1.00 0.00 C ATOM 144 O CYS A 9 -3.017 6.077 3.406 1.00 0.00 O ATOM 145 CB CYS A 9 -2.934 4.000 0.873 1.00 0.00 C ATOM 146 SG CYS A 9 -1.151 4.124 1.197 1.00 0.00 S ATOM 0 H CYS A 9 -1.814 6.392 0.955 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.650 5.353 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.359 3.187 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.100 3.754 -0.176 1.00 0.00 H new ATOM 151 N LYS A 10 -4.850 4.860 3.278 1.00 0.00 N ATOM 152 CA LYS A 10 -5.068 4.935 4.752 1.00 0.00 C ATOM 153 C LYS A 10 -4.533 3.658 5.408 1.00 0.00 C ATOM 154 O LYS A 10 -3.893 3.698 6.442 1.00 0.00 O ATOM 155 CB LYS A 10 -6.587 5.045 4.920 1.00 0.00 C ATOM 156 CG LYS A 10 -6.941 5.205 6.401 1.00 0.00 C ATOM 157 CD LYS A 10 -6.490 6.584 6.902 1.00 0.00 C ATOM 158 CE LYS A 10 -5.487 6.414 8.055 1.00 0.00 C ATOM 159 NZ LYS A 10 -6.310 6.057 9.247 1.00 0.00 N ATOM 0 H LYS A 10 -5.552 4.328 2.763 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.554 5.776 5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.963 5.897 4.354 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.071 4.156 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.016 5.092 6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.459 4.421 6.985 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.031 7.145 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.352 7.159 7.239 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.760 5.633 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.926 7.333 8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.691 5.943 10.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.999 6.813 9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.814 5.166 9.066 1.00 0.00 H new ATOM 173 N ASN A 11 -4.783 2.524 4.801 1.00 0.00 N ATOM 174 CA ASN A 11 -4.286 1.231 5.365 1.00 0.00 C ATOM 175 C ASN A 11 -3.535 0.448 4.276 1.00 0.00 C ATOM 176 O ASN A 11 -3.733 0.666 3.097 1.00 0.00 O ATOM 177 CB ASN A 11 -5.534 0.471 5.830 1.00 0.00 C ATOM 178 CG ASN A 11 -6.519 0.311 4.671 1.00 0.00 C ATOM 179 OD1 ASN A 11 -7.194 1.248 4.299 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.641 -0.841 4.084 1.00 0.00 N ATOM 0 H ASN A 11 -5.313 2.438 3.934 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.591 1.379 6.192 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.250 -0.509 6.213 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.011 1.008 6.650 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.301 -0.954 3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.076 -1.633 4.392 1.00 0.00 H new ATOM 187 N LYS A 12 -2.662 -0.451 4.661 1.00 0.00 N ATOM 188 CA LYS A 12 -1.880 -1.234 3.650 1.00 0.00 C ATOM 189 C LYS A 12 -2.800 -2.076 2.744 1.00 0.00 C ATOM 190 O LYS A 12 -2.527 -2.246 1.573 1.00 0.00 O ATOM 191 CB LYS A 12 -0.935 -2.131 4.468 1.00 0.00 C ATOM 192 CG LYS A 12 -1.726 -3.038 5.423 1.00 0.00 C ATOM 193 CD LYS A 12 -0.779 -3.604 6.493 1.00 0.00 C ATOM 194 CE LYS A 12 -1.460 -3.566 7.869 1.00 0.00 C ATOM 195 NZ LYS A 12 -1.282 -4.933 8.435 1.00 0.00 N ATOM 0 H LYS A 12 -2.456 -0.678 5.634 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.332 -0.574 2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.334 -2.742 3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.243 -1.511 5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.530 -2.474 5.895 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.192 -3.852 4.867 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.504 -4.629 6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.143 -3.024 6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.006 -2.812 8.512 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.516 -3.313 7.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.723 -4.980 9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.731 -5.630 7.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.267 -5.145 8.518 1.00 0.00 H new ATOM 209 N LYS A 13 -3.884 -2.600 3.266 1.00 0.00 N ATOM 210 CA LYS A 13 -4.803 -3.430 2.413 1.00 0.00 C ATOM 211 C LYS A 13 -5.600 -2.553 1.422 1.00 0.00 C ATOM 212 O LYS A 13 -6.358 -3.063 0.618 1.00 0.00 O ATOM 213 CB LYS A 13 -5.749 -4.136 3.399 1.00 0.00 C ATOM 214 CG LYS A 13 -6.496 -5.274 2.688 1.00 0.00 C ATOM 215 CD LYS A 13 -6.538 -6.510 3.593 1.00 0.00 C ATOM 216 CE LYS A 13 -7.954 -7.107 3.602 1.00 0.00 C ATOM 217 NZ LYS A 13 -8.195 -7.588 2.209 1.00 0.00 N ATOM 0 H LYS A 13 -4.173 -2.492 4.238 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.244 -4.140 1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.180 -4.533 4.240 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.463 -3.420 3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.509 -4.958 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.000 -5.516 1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.823 -7.254 3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.242 -6.239 4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.030 -7.925 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.693 -6.360 3.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.986 -8.263 2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.428 -6.779 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.339 -8.057 1.851 1.00 0.00 H new ATOM 231 N GLU A 14 -5.439 -1.250 1.456 1.00 0.00 N ATOM 232 CA GLU A 14 -6.188 -0.373 0.501 1.00 0.00 C ATOM 233 C GLU A 14 -5.471 -0.344 -0.862 1.00 0.00 C ATOM 234 O GLU A 14 -6.066 -0.031 -1.872 1.00 0.00 O ATOM 235 CB GLU A 14 -6.216 1.012 1.177 1.00 0.00 C ATOM 236 CG GLU A 14 -6.119 2.150 0.149 1.00 0.00 C ATOM 237 CD GLU A 14 -7.479 2.392 -0.520 1.00 0.00 C ATOM 238 OE1 GLU A 14 -8.472 2.441 0.182 1.00 0.00 O ATOM 239 OE2 GLU A 14 -7.500 2.560 -1.727 1.00 0.00 O ATOM 0 H GLU A 14 -4.822 -0.758 2.103 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.199 -0.727 0.297 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.137 1.118 1.751 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.389 1.089 1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.782 3.063 0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.375 1.901 -0.608 1.00 0.00 H new ATOM 246 N CYS A 15 -4.205 -0.676 -0.908 1.00 0.00 N ATOM 247 CA CYS A 15 -3.490 -0.672 -2.220 1.00 0.00 C ATOM 248 C CYS A 15 -3.701 -2.016 -2.924 1.00 0.00 C ATOM 249 O CYS A 15 -3.503 -3.065 -2.340 1.00 0.00 O ATOM 250 CB CYS A 15 -2.015 -0.446 -1.882 1.00 0.00 C ATOM 251 SG CYS A 15 -1.835 1.126 -0.994 1.00 0.00 S ATOM 0 H CYS A 15 -3.641 -0.947 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.857 0.101 -2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.641 -1.267 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.419 -0.431 -2.795 1.00 0.00 H new ATOM 256 N CYS A 16 -4.121 -1.995 -4.166 1.00 0.00 N ATOM 257 CA CYS A 16 -4.365 -3.276 -4.914 1.00 0.00 C ATOM 258 C CYS A 16 -3.147 -4.195 -4.806 1.00 0.00 C ATOM 259 O CYS A 16 -3.233 -5.286 -4.279 1.00 0.00 O ATOM 260 CB CYS A 16 -4.607 -2.866 -6.373 1.00 0.00 C ATOM 261 SG CYS A 16 -6.350 -2.406 -6.608 1.00 0.00 S ATOM 0 H CYS A 16 -4.307 -1.145 -4.698 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.214 -3.826 -4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.962 -2.027 -6.635 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.346 -3.689 -7.039 1.00 0.00 H new ATOM 266 N GLY A 17 -2.010 -3.754 -5.279 1.00 0.00 N ATOM 267 CA GLY A 17 -0.788 -4.599 -5.173 1.00 0.00 C ATOM 268 C GLY A 17 -0.341 -4.588 -3.717 1.00 0.00 C ATOM 269 O GLY A 17 0.222 -3.616 -3.256 1.00 0.00 O ATOM 0 H GLY A 17 -1.877 -2.850 -5.732 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.998 -5.617 -5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.001 -4.213 -5.818 1.00 0.00 H new ATOM 273 N TRP A 18 -0.629 -5.647 -2.990 1.00 0.00 N ATOM 274 CA TRP A 18 -0.264 -5.728 -1.536 1.00 0.00 C ATOM 275 C TRP A 18 1.018 -4.948 -1.232 1.00 0.00 C ATOM 276 O TRP A 18 2.122 -5.392 -1.503 1.00 0.00 O ATOM 277 CB TRP A 18 -0.077 -7.218 -1.243 1.00 0.00 C ATOM 278 CG TRP A 18 -1.366 -7.800 -0.739 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.199 -7.209 0.158 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.984 -9.073 -1.088 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.281 -8.043 0.376 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.193 -9.203 -0.368 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.611 -10.118 -1.957 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.008 -10.329 -0.500 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.429 -11.252 -2.089 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.623 -11.357 -1.363 1.00 0.00 C ATOM 0 H TRP A 18 -1.110 -6.471 -3.350 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.039 -5.284 -0.911 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.240 -7.739 -2.146 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.710 -7.357 -0.502 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.042 -6.247 0.624 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.051 -7.827 1.010 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.694 -10.047 -2.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.928 -10.404 0.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.135 -12.050 -2.755 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.245 -12.233 -1.471 1.00 0.00 H new ATOM 297 N ASN A 19 0.855 -3.779 -0.683 1.00 0.00 N ATOM 298 CA ASN A 19 2.018 -2.910 -0.343 1.00 0.00 C ATOM 299 C ASN A 19 1.794 -2.277 1.040 1.00 0.00 C ATOM 300 O ASN A 19 0.709 -2.344 1.593 1.00 0.00 O ATOM 301 CB ASN A 19 2.026 -1.855 -1.452 1.00 0.00 C ATOM 302 CG ASN A 19 3.166 -0.868 -1.224 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.067 -0.011 -0.382 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.253 -0.956 -1.928 1.00 0.00 N ATOM 0 H ASN A 19 -0.054 -3.379 -0.450 1.00 0.00 H new ATOM 0 HA ASN A 19 2.967 -3.444 -0.288 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.140 -2.337 -2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.073 -1.326 -1.469 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.019 -0.302 -1.768 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.341 -1.680 -2.642 1.00 0.00 H new ATOM 311 N ALA A 20 2.808 -1.690 1.615 1.00 0.00 N ATOM 312 CA ALA A 20 2.654 -1.080 2.971 1.00 0.00 C ATOM 313 C ALA A 20 2.419 0.428 2.888 1.00 0.00 C ATOM 314 O ALA A 20 3.247 1.169 2.389 1.00 0.00 O ATOM 315 CB ALA A 20 3.983 -1.348 3.678 1.00 0.00 C ATOM 0 H ALA A 20 3.738 -1.605 1.206 1.00 0.00 H new ATOM 0 HA ALA A 20 1.796 -1.503 3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.951 -0.930 4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.153 -2.423 3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.794 -0.883 3.117 1.00 0.00 H new ATOM 321 N CYS A 21 1.322 0.896 3.425 1.00 0.00 N ATOM 322 CA CYS A 21 1.066 2.368 3.437 1.00 0.00 C ATOM 323 C CYS A 21 1.893 2.952 4.584 1.00 0.00 C ATOM 324 O CYS A 21 1.546 2.796 5.741 1.00 0.00 O ATOM 325 CB CYS A 21 -0.441 2.524 3.691 1.00 0.00 C ATOM 326 SG CYS A 21 -0.983 4.185 3.212 1.00 0.00 S ATOM 0 H CYS A 21 0.594 0.325 3.855 1.00 0.00 H new ATOM 0 HA CYS A 21 1.340 2.879 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.993 1.775 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.660 2.351 4.745 1.00 0.00 H new ATOM 331 N ALA A 22 3.014 3.560 4.284 1.00 0.00 N ATOM 332 CA ALA A 22 3.894 4.089 5.373 1.00 0.00 C ATOM 333 C ALA A 22 4.090 5.607 5.270 1.00 0.00 C ATOM 334 O ALA A 22 3.516 6.360 6.029 1.00 0.00 O ATOM 335 CB ALA A 22 5.227 3.361 5.166 1.00 0.00 C ATOM 0 H ALA A 22 3.357 3.713 3.336 1.00 0.00 H new ATOM 0 HA ALA A 22 3.460 3.918 6.358 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.941 3.686 5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.071 2.286 5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.618 3.593 4.175 1.00 0.00 H new ATOM 341 N LEU A 23 4.917 6.056 4.359 1.00 0.00 N ATOM 342 CA LEU A 23 5.184 7.526 4.220 1.00 0.00 C ATOM 343 C LEU A 23 3.961 8.250 3.632 1.00 0.00 C ATOM 344 O LEU A 23 4.053 8.916 2.623 1.00 0.00 O ATOM 345 CB LEU A 23 6.379 7.617 3.257 1.00 0.00 C ATOM 346 CG LEU A 23 7.717 7.348 3.983 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.515 6.463 5.218 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.673 6.635 3.026 1.00 0.00 C ATOM 0 H LEU A 23 5.423 5.465 3.700 1.00 0.00 H new ATOM 0 HA LEU A 23 5.389 7.998 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.252 6.896 2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.405 8.606 2.801 1.00 0.00 H new ATOM 0 HG LEU A 23 8.127 8.306 4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.475 6.293 5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.838 6.958 5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.088 5.507 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.619 6.443 3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.232 5.690 2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.850 7.264 2.153 1.00 0.00 H new ATOM 360 N GLY A 24 2.814 8.116 4.252 1.00 0.00 N ATOM 361 CA GLY A 24 1.584 8.790 3.723 1.00 0.00 C ATOM 362 C GLY A 24 1.092 8.082 2.453 1.00 0.00 C ATOM 363 O GLY A 24 0.100 8.472 1.865 1.00 0.00 O ATOM 0 H GLY A 24 2.675 7.569 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.800 8.778 4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.800 9.836 3.504 1.00 0.00 H new ATOM 367 N ILE A 25 1.768 7.041 2.028 1.00 0.00 N ATOM 368 CA ILE A 25 1.346 6.303 0.801 1.00 0.00 C ATOM 369 C ILE A 25 1.834 4.853 0.890 1.00 0.00 C ATOM 370 O ILE A 25 2.488 4.467 1.841 1.00 0.00 O ATOM 371 CB ILE A 25 2.026 6.989 -0.398 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.810 8.238 0.027 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.972 7.389 -1.418 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.425 8.902 -1.206 1.00 0.00 C ATOM 0 H ILE A 25 2.601 6.670 2.485 1.00 0.00 H new ATOM 0 HA ILE A 25 0.261 6.309 0.696 1.00 0.00 H new ATOM 0 HB ILE A 25 2.729 6.278 -0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.149 8.938 0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.593 7.965 0.734 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.453 7.875 -2.267 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.442 6.500 -1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.264 8.079 -0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.981 9.789 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.099 8.201 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.633 9.190 -1.897 1.00 0.00 H new ATOM 386 N CYS A 26 1.562 4.059 -0.109 1.00 0.00 N ATOM 387 CA CYS A 26 2.055 2.647 -0.082 1.00 0.00 C ATOM 388 C CYS A 26 3.480 2.628 -0.631 1.00 0.00 C ATOM 389 O CYS A 26 3.720 3.081 -1.733 1.00 0.00 O ATOM 390 CB CYS A 26 1.110 1.854 -0.992 1.00 0.00 C ATOM 391 SG CYS A 26 -0.093 0.948 0.018 1.00 0.00 S ATOM 0 H CYS A 26 1.026 4.320 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 26 2.068 2.219 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.592 2.530 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.681 1.158 -1.607 1.00 0.00 H new ATOM 396 N MET A 27 4.433 2.122 0.113 1.00 0.00 N ATOM 397 CA MET A 27 5.833 2.111 -0.407 1.00 0.00 C ATOM 398 C MET A 27 6.660 0.945 0.166 1.00 0.00 C ATOM 399 O MET A 27 6.931 -0.001 -0.544 1.00 0.00 O ATOM 400 CB MET A 27 6.420 3.463 0.005 1.00 0.00 C ATOM 401 CG MET A 27 6.276 4.451 -1.146 1.00 0.00 C ATOM 402 SD MET A 27 7.833 4.534 -2.066 1.00 0.00 S ATOM 403 CE MET A 27 8.781 5.472 -0.841 1.00 0.00 C ATOM 0 H MET A 27 4.305 1.723 1.043 1.00 0.00 H new ATOM 0 HA MET A 27 5.851 1.965 -1.487 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.906 3.841 0.889 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.471 3.349 0.272 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.467 4.141 -1.807 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.014 5.437 -0.763 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.494 6.120 -1.351 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.102 6.079 -0.242 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.319 4.782 -0.191 1.00 0.00 H new ATOM 413 N PRO A 28 7.065 1.051 1.415 1.00 0.00 N ATOM 414 CA PRO A 28 7.899 -0.023 2.030 1.00 0.00 C ATOM 415 C PRO A 28 7.065 -1.267 2.362 1.00 0.00 C ATOM 416 O PRO A 28 6.827 -1.572 3.520 1.00 0.00 O ATOM 417 CB PRO A 28 8.434 0.635 3.300 1.00 0.00 C ATOM 418 CG PRO A 28 7.431 1.689 3.642 1.00 0.00 C ATOM 419 CD PRO A 28 6.792 2.144 2.361 1.00 0.00 C ATOM 0 HA PRO A 28 8.686 -0.378 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.535 -0.090 4.107 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.421 1.068 3.135 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.679 1.294 4.325 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.913 2.526 4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.721 2.305 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.218 3.086 2.016 1.00 0.00 H new ATOM 427 N ARG A 29 6.629 -1.985 1.354 1.00 0.00 N ATOM 428 CA ARG A 29 5.811 -3.217 1.580 1.00 0.00 C ATOM 429 C ARG A 29 6.494 -4.132 2.602 1.00 0.00 C ATOM 430 O ARG A 29 7.641 -4.492 2.390 1.00 0.00 O ATOM 431 CB ARG A 29 5.731 -3.901 0.210 1.00 0.00 C ATOM 432 CG ARG A 29 4.920 -5.199 0.329 1.00 0.00 C ATOM 433 CD ARG A 29 5.875 -6.395 0.370 1.00 0.00 C ATOM 434 NE ARG A 29 5.210 -7.395 1.267 1.00 0.00 N ATOM 435 CZ ARG A 29 5.697 -7.684 2.461 1.00 0.00 C ATOM 436 NH1 ARG A 29 6.751 -7.066 2.928 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.105 -8.584 3.192 1.00 0.00 N ATOM 438 OXT ARG A 29 5.853 -4.466 3.579 1.00 0.00 O ATOM 0 H ARG A 29 6.808 -1.766 0.374 1.00 0.00 H new ATOM 0 HA ARG A 29 4.822 -2.986 1.977 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.264 -3.234 -0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.734 -4.119 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.309 -5.177 1.231 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.238 -5.293 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.036 -6.805 -0.627 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.852 -6.106 0.757 1.00 0.00 H new ATOM 0 HE ARG A 29 4.362 -7.863 0.948 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.211 -6.348 2.368 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.113 -7.302 3.852 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.273 -9.059 2.842 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.473 -8.814 4.115 1.00 0.00 H new TER 452 ARG A 29