USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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+ -159:sc= 2.34 (180deg=2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0961 USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.197) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.26! C(o=-1.3!,f=-7.6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -3.49! C(o=-3.5!,f=-5.9!) USER MOD Single : A 27 MET CE :methyl 169:sc= -0.493 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.277 1.605 -7.242 1.00 0.00 N ATOM 2 CA GLY A 1 -11.073 0.491 -6.265 1.00 0.00 C ATOM 3 C GLY A 1 -9.842 0.777 -5.403 1.00 0.00 C ATOM 4 O GLY A 1 -9.737 1.825 -4.793 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.115 1.406 -7.825 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.418 2.497 -6.727 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.440 1.687 -7.854 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.954 0.384 -5.633 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.945 -0.452 -6.796 1.00 0.00 H new ATOM 10 N CYS A 2 -8.906 -0.138 -5.348 1.00 0.00 N ATOM 11 CA CYS A 2 -7.675 0.095 -4.522 1.00 0.00 C ATOM 12 C CYS A 2 -6.725 1.051 -5.259 1.00 0.00 C ATOM 13 O CYS A 2 -6.925 1.355 -6.418 1.00 0.00 O ATOM 14 CB CYS A 2 -7.026 -1.288 -4.333 1.00 0.00 C ATOM 15 SG CYS A 2 -6.796 -2.106 -5.936 1.00 0.00 S ATOM 0 H CYS A 2 -8.938 -1.033 -5.836 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.908 0.552 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.064 -1.179 -3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.653 -1.906 -3.689 1.00 0.00 H new ATOM 20 N LYS A 3 -5.692 1.521 -4.607 1.00 0.00 N ATOM 21 CA LYS A 3 -4.741 2.452 -5.297 1.00 0.00 C ATOM 22 C LYS A 3 -3.406 1.747 -5.549 1.00 0.00 C ATOM 23 O LYS A 3 -3.208 0.613 -5.160 1.00 0.00 O ATOM 24 CB LYS A 3 -4.535 3.644 -4.352 1.00 0.00 C ATOM 25 CG LYS A 3 -5.885 4.278 -4.010 1.00 0.00 C ATOM 26 CD LYS A 3 -5.665 5.700 -3.483 1.00 0.00 C ATOM 27 CE LYS A 3 -6.874 6.145 -2.643 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.448 5.989 -1.220 1.00 0.00 N ATOM 0 H LYS A 3 -5.465 1.305 -3.636 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.135 2.775 -6.261 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.037 3.314 -3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.885 4.383 -4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.522 4.301 -4.894 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.401 3.677 -3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.759 5.736 -2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.519 6.387 -4.317 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.145 7.178 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.750 5.533 -2.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.289 5.924 -0.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.881 5.123 -1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.878 6.811 -0.936 1.00 0.00 H new ATOM 42 N LEU A 4 -2.487 2.413 -6.197 1.00 0.00 N ATOM 43 CA LEU A 4 -1.155 1.791 -6.479 1.00 0.00 C ATOM 44 C LEU A 4 -0.196 2.023 -5.293 1.00 0.00 C ATOM 45 O LEU A 4 -0.542 1.775 -4.150 1.00 0.00 O ATOM 46 CB LEU A 4 -0.656 2.483 -7.761 1.00 0.00 C ATOM 47 CG LEU A 4 -1.431 1.965 -8.986 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.536 0.437 -8.943 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.837 2.564 -9.003 1.00 0.00 C ATOM 0 H LEU A 4 -2.600 3.365 -6.545 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.214 0.711 -6.612 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.782 3.562 -7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.410 2.296 -7.891 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.894 2.263 -9.886 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.087 0.085 -9.816 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.536 0.003 -8.946 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.060 0.134 -8.037 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.380 2.193 -9.872 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.366 2.276 -8.095 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.769 3.651 -9.054 1.00 0.00 H new ATOM 61 N THR A 5 1.011 2.475 -5.536 1.00 0.00 N ATOM 62 CA THR A 5 1.973 2.684 -4.418 1.00 0.00 C ATOM 63 C THR A 5 1.881 4.121 -3.874 1.00 0.00 C ATOM 64 O THR A 5 1.384 4.354 -2.788 1.00 0.00 O ATOM 65 CB THR A 5 3.369 2.417 -5.022 1.00 0.00 C ATOM 66 OG1 THR A 5 3.249 1.905 -6.352 1.00 0.00 O ATOM 67 CG2 THR A 5 4.116 1.399 -4.153 1.00 0.00 C ATOM 0 H THR A 5 1.368 2.707 -6.463 1.00 0.00 H new ATOM 0 HA THR A 5 1.762 2.023 -3.578 1.00 0.00 H new ATOM 0 HB THR A 5 3.922 3.356 -5.053 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.142 1.743 -6.722 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.101 1.210 -4.579 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.227 1.794 -3.143 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.552 0.467 -4.118 1.00 0.00 H new ATOM 75 N PHE A 6 2.359 5.085 -4.613 1.00 0.00 N ATOM 76 CA PHE A 6 2.319 6.500 -4.127 1.00 0.00 C ATOM 77 C PHE A 6 0.910 7.099 -4.202 1.00 0.00 C ATOM 78 O PHE A 6 0.737 8.259 -4.513 1.00 0.00 O ATOM 79 CB PHE A 6 3.299 7.269 -5.030 1.00 0.00 C ATOM 80 CG PHE A 6 4.438 7.805 -4.194 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.054 6.986 -3.236 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.872 9.123 -4.369 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.102 7.481 -2.456 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.925 9.626 -3.588 1.00 0.00 C ATOM 85 CZ PHE A 6 6.540 8.804 -2.630 1.00 0.00 C ATOM 0 H PHE A 6 2.777 4.956 -5.535 1.00 0.00 H new ATOM 0 HA PHE A 6 2.599 6.560 -3.075 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.684 6.612 -5.810 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.783 8.089 -5.530 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.717 5.969 -3.101 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.397 9.754 -5.105 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.575 6.847 -1.720 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.261 10.643 -3.724 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.349 9.189 -2.027 1.00 0.00 H new ATOM 95 N TRP A 7 -0.100 6.338 -3.878 1.00 0.00 N ATOM 96 CA TRP A 7 -1.479 6.887 -3.886 1.00 0.00 C ATOM 97 C TRP A 7 -1.900 7.109 -2.434 1.00 0.00 C ATOM 98 O TRP A 7 -2.041 6.157 -1.688 1.00 0.00 O ATOM 99 CB TRP A 7 -2.328 5.801 -4.530 1.00 0.00 C ATOM 100 CG TRP A 7 -2.056 5.758 -5.997 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.830 5.640 -6.554 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.002 5.816 -7.098 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.961 5.648 -7.926 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.283 5.748 -8.313 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.401 5.924 -7.162 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.931 5.789 -9.550 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.055 5.964 -8.403 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.321 5.897 -9.594 1.00 0.00 C ATOM 0 H TRP A 7 -0.026 5.357 -3.608 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.575 7.831 -4.422 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.103 4.834 -4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.385 5.998 -4.351 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.100 5.554 -6.012 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.177 5.587 -8.576 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.977 5.977 -6.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.360 5.737 -10.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.131 6.047 -8.440 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.831 5.929 -10.546 1.00 0.00 H new ATOM 119 N LYS A 8 -2.065 8.344 -2.025 1.00 0.00 N ATOM 120 CA LYS A 8 -2.449 8.647 -0.599 1.00 0.00 C ATOM 121 C LYS A 8 -3.363 7.553 -0.032 1.00 0.00 C ATOM 122 O LYS A 8 -4.544 7.483 -0.341 1.00 0.00 O ATOM 123 CB LYS A 8 -3.189 9.992 -0.644 1.00 0.00 C ATOM 124 CG LYS A 8 -2.414 11.035 0.175 1.00 0.00 C ATOM 125 CD LYS A 8 -1.420 11.770 -0.730 1.00 0.00 C ATOM 126 CE LYS A 8 -1.373 13.260 -0.356 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.773 13.308 1.009 1.00 0.00 N ATOM 0 H LYS A 8 -1.950 9.165 -2.619 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.572 8.688 0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.291 10.328 -1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.197 9.877 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.107 11.747 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.884 10.548 0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.428 11.329 -0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.713 11.657 -1.774 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.773 13.825 -1.069 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.371 13.698 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.477 14.282 1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.477 12.998 1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.054 12.678 1.047 1.00 0.00 H new ATOM 141 N CYS A 9 -2.820 6.681 0.773 1.00 0.00 N ATOM 142 CA CYS A 9 -3.653 5.570 1.340 1.00 0.00 C ATOM 143 C CYS A 9 -3.720 5.642 2.868 1.00 0.00 C ATOM 144 O CYS A 9 -3.083 6.468 3.495 1.00 0.00 O ATOM 145 CB CYS A 9 -2.966 4.273 0.893 1.00 0.00 C ATOM 146 SG CYS A 9 -1.184 4.348 1.232 1.00 0.00 S ATOM 0 H CYS A 9 -1.842 6.685 1.064 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.683 5.632 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.406 3.423 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.133 4.114 -0.172 1.00 0.00 H new ATOM 151 N LYS A 10 -4.495 4.775 3.470 1.00 0.00 N ATOM 152 CA LYS A 10 -4.618 4.763 4.958 1.00 0.00 C ATOM 153 C LYS A 10 -4.041 3.445 5.498 1.00 0.00 C ATOM 154 O LYS A 10 -3.080 3.433 6.238 1.00 0.00 O ATOM 155 CB LYS A 10 -6.126 4.855 5.235 1.00 0.00 C ATOM 156 CG LYS A 10 -6.691 6.158 4.653 1.00 0.00 C ATOM 157 CD LYS A 10 -8.219 6.124 4.725 1.00 0.00 C ATOM 158 CE LYS A 10 -8.782 5.556 3.417 1.00 0.00 C ATOM 159 NZ LYS A 10 -10.180 5.134 3.737 1.00 0.00 N ATOM 0 H LYS A 10 -5.052 4.069 2.989 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.077 5.578 5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.637 3.999 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.309 4.818 6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.308 7.014 5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.367 6.279 3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.540 5.511 5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.608 7.128 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.769 6.305 2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.187 4.712 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.626 4.735 2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.162 4.415 4.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.726 5.958 4.060 1.00 0.00 H new ATOM 173 N ASN A 11 -4.616 2.337 5.112 1.00 0.00 N ATOM 174 CA ASN A 11 -4.106 1.015 5.579 1.00 0.00 C ATOM 175 C ASN A 11 -3.446 0.269 4.415 1.00 0.00 C ATOM 176 O ASN A 11 -3.828 0.415 3.271 1.00 0.00 O ATOM 177 CB ASN A 11 -5.336 0.265 6.094 1.00 0.00 C ATOM 178 CG ASN A 11 -6.305 -0.021 4.948 1.00 0.00 C ATOM 179 OD1 ASN A 11 -6.800 0.889 4.312 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.597 -1.256 4.659 1.00 0.00 N ATOM 0 H ASN A 11 -5.422 2.291 4.489 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.350 1.111 6.358 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.030 -0.671 6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.835 0.856 6.862 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.243 -1.462 3.897 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.180 -2.017 5.195 1.00 0.00 H new ATOM 187 N LYS A 12 -2.445 -0.513 4.700 1.00 0.00 N ATOM 188 CA LYS A 12 -1.728 -1.258 3.620 1.00 0.00 C ATOM 189 C LYS A 12 -2.672 -2.146 2.785 1.00 0.00 C ATOM 190 O LYS A 12 -2.349 -2.513 1.675 1.00 0.00 O ATOM 191 CB LYS A 12 -0.690 -2.114 4.360 1.00 0.00 C ATOM 192 CG LYS A 12 -1.392 -3.079 5.323 1.00 0.00 C ATOM 193 CD LYS A 12 -0.346 -3.808 6.182 1.00 0.00 C ATOM 194 CE LYS A 12 -0.045 -2.988 7.450 1.00 0.00 C ATOM 195 NZ LYS A 12 -1.024 -3.471 8.472 1.00 0.00 N ATOM 0 H LYS A 12 -2.087 -0.672 5.642 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.278 -0.571 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.092 -2.675 3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.005 -1.471 4.912 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.083 -2.530 5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.983 -3.802 4.761 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.714 -4.797 6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.569 -3.956 5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.981 -3.142 7.784 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.163 -1.920 7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.878 -2.956 9.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.992 -3.305 8.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.884 -4.489 8.633 1.00 0.00 H new ATOM 209 N LYS A 13 -3.820 -2.512 3.305 1.00 0.00 N ATOM 210 CA LYS A 13 -4.743 -3.396 2.522 1.00 0.00 C ATOM 211 C LYS A 13 -5.636 -2.595 1.556 1.00 0.00 C ATOM 212 O LYS A 13 -6.527 -3.152 0.938 1.00 0.00 O ATOM 213 CB LYS A 13 -5.591 -4.110 3.581 1.00 0.00 C ATOM 214 CG LYS A 13 -5.511 -5.627 3.369 1.00 0.00 C ATOM 215 CD LYS A 13 -6.795 -6.131 2.692 1.00 0.00 C ATOM 216 CE LYS A 13 -7.426 -7.246 3.536 1.00 0.00 C ATOM 217 NZ LYS A 13 -8.321 -7.996 2.606 1.00 0.00 N ATOM 0 H LYS A 13 -4.156 -2.240 4.229 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.186 -4.089 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.236 -3.853 4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.627 -3.778 3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.645 -5.871 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.373 -6.130 4.326 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.501 -5.309 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.568 -6.503 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.662 -7.899 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.988 -6.833 4.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.784 -8.773 3.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.045 -7.353 2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.759 -8.386 1.823 1.00 0.00 H new ATOM 231 N GLU A 14 -5.419 -1.309 1.405 1.00 0.00 N ATOM 232 CA GLU A 14 -6.277 -0.527 0.463 1.00 0.00 C ATOM 233 C GLU A 14 -5.595 -0.372 -0.909 1.00 0.00 C ATOM 234 O GLU A 14 -6.229 -0.012 -1.884 1.00 0.00 O ATOM 235 CB GLU A 14 -6.515 0.841 1.140 1.00 0.00 C ATOM 236 CG GLU A 14 -5.313 1.777 0.931 1.00 0.00 C ATOM 237 CD GLU A 14 -5.823 3.181 0.637 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.275 3.835 1.559 1.00 0.00 O ATOM 239 OE2 GLU A 14 -5.744 3.592 -0.510 1.00 0.00 O ATOM 0 H GLU A 14 -4.695 -0.775 1.886 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.222 -1.034 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.414 1.301 0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.687 0.698 2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.682 1.784 1.820 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.697 1.420 0.106 1.00 0.00 H new ATOM 246 N CYS A 15 -4.317 -0.642 -1.005 1.00 0.00 N ATOM 247 CA CYS A 15 -3.626 -0.501 -2.324 1.00 0.00 C ATOM 248 C CYS A 15 -3.726 -1.802 -3.125 1.00 0.00 C ATOM 249 O CYS A 15 -3.930 -2.872 -2.575 1.00 0.00 O ATOM 250 CB CYS A 15 -2.159 -0.197 -1.988 1.00 0.00 C ATOM 251 SG CYS A 15 -2.048 1.429 -1.193 1.00 0.00 S ATOM 0 H CYS A 15 -3.726 -0.952 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.076 0.284 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.759 -0.966 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.556 -0.212 -2.896 1.00 0.00 H new ATOM 256 N CYS A 16 -3.575 -1.730 -4.419 1.00 0.00 N ATOM 257 CA CYS A 16 -3.640 -2.975 -5.242 1.00 0.00 C ATOM 258 C CYS A 16 -2.307 -3.728 -5.129 1.00 0.00 C ATOM 259 O CYS A 16 -1.254 -3.183 -5.414 1.00 0.00 O ATOM 260 CB CYS A 16 -3.880 -2.512 -6.684 1.00 0.00 C ATOM 261 SG CYS A 16 -5.163 -1.228 -6.726 1.00 0.00 S ATOM 0 H CYS A 16 -3.410 -0.869 -4.941 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.430 -3.649 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.954 -2.124 -7.108 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.183 -3.359 -7.300 1.00 0.00 H new ATOM 266 N GLY A 17 -2.337 -4.961 -4.701 1.00 0.00 N ATOM 267 CA GLY A 17 -1.068 -5.728 -4.554 1.00 0.00 C ATOM 268 C GLY A 17 -0.440 -5.350 -3.211 1.00 0.00 C ATOM 269 O GLY A 17 0.340 -4.425 -3.138 1.00 0.00 O ATOM 0 H GLY A 17 -3.184 -5.469 -4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.263 -6.800 -4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.386 -5.497 -5.372 1.00 0.00 H new ATOM 273 N TRP A 18 -0.828 -6.046 -2.161 1.00 0.00 N ATOM 274 CA TRP A 18 -0.329 -5.770 -0.766 1.00 0.00 C ATOM 275 C TRP A 18 0.818 -4.759 -0.734 1.00 0.00 C ATOM 276 O TRP A 18 1.966 -5.097 -0.943 1.00 0.00 O ATOM 277 CB TRP A 18 0.140 -7.128 -0.238 1.00 0.00 C ATOM 278 CG TRP A 18 -0.628 -7.508 0.997 1.00 0.00 C ATOM 279 CD1 TRP A 18 -1.294 -6.649 1.810 1.00 0.00 C ATOM 280 CD2 TRP A 18 -0.816 -8.842 1.570 1.00 0.00 C ATOM 281 NE1 TRP A 18 -1.881 -7.370 2.834 1.00 0.00 N ATOM 282 CE2 TRP A 18 -1.613 -8.726 2.731 1.00 0.00 C ATOM 283 CE3 TRP A 18 -0.374 -10.125 1.193 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -1.958 -9.843 3.494 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -0.722 -11.250 1.956 1.00 0.00 C ATOM 286 CH2 TRP A 18 -1.509 -11.110 3.103 1.00 0.00 C ATOM 0 H TRP A 18 -1.491 -6.819 -2.216 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.117 -5.325 -0.158 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.005 -7.890 -1.006 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.206 -7.089 -0.013 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.355 -5.579 1.679 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.444 -6.954 3.576 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.237 -10.244 0.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.567 -9.731 4.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.380 -12.229 1.656 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.771 -11.980 3.688 1.00 0.00 H new ATOM 297 N ASN A 19 0.507 -3.517 -0.460 1.00 0.00 N ATOM 298 CA ASN A 19 1.569 -2.464 -0.396 1.00 0.00 C ATOM 299 C ASN A 19 1.460 -1.715 0.937 1.00 0.00 C ATOM 300 O ASN A 19 0.414 -1.191 1.279 1.00 0.00 O ATOM 301 CB ASN A 19 1.268 -1.527 -1.567 1.00 0.00 C ATOM 302 CG ASN A 19 2.578 -1.037 -2.198 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.797 -1.205 -3.381 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.463 -0.431 -1.448 1.00 0.00 N ATOM 0 H ASN A 19 -0.440 -3.185 -0.277 1.00 0.00 H new ATOM 0 HA ASN A 19 2.577 -2.874 -0.459 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.667 -2.046 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.681 -0.676 -1.221 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.337 -0.100 -1.857 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.279 -0.290 -0.455 1.00 0.00 H new ATOM 311 N ALA A 20 2.512 -1.681 1.702 1.00 0.00 N ATOM 312 CA ALA A 20 2.454 -1.005 3.030 1.00 0.00 C ATOM 313 C ALA A 20 2.248 0.500 2.898 1.00 0.00 C ATOM 314 O ALA A 20 3.060 1.203 2.322 1.00 0.00 O ATOM 315 CB ALA A 20 3.809 -1.284 3.659 1.00 0.00 C ATOM 0 H ALA A 20 3.415 -2.093 1.466 1.00 0.00 H new ATOM 0 HA ALA A 20 1.617 -1.374 3.623 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.855 -0.821 4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.950 -2.360 3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.595 -0.871 3.027 1.00 0.00 H new ATOM 321 N CYS A 21 1.196 1.012 3.477 1.00 0.00 N ATOM 322 CA CYS A 21 0.971 2.483 3.444 1.00 0.00 C ATOM 323 C CYS A 21 1.813 3.075 4.584 1.00 0.00 C ATOM 324 O CYS A 21 1.380 3.148 5.718 1.00 0.00 O ATOM 325 CB CYS A 21 -0.533 2.663 3.686 1.00 0.00 C ATOM 326 SG CYS A 21 -1.029 4.353 3.247 1.00 0.00 S ATOM 0 H CYS A 21 0.484 0.474 3.971 1.00 0.00 H new ATOM 0 HA CYS A 21 1.255 2.973 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.095 1.943 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.769 2.465 4.732 1.00 0.00 H new ATOM 331 N ALA A 22 3.043 3.424 4.300 1.00 0.00 N ATOM 332 CA ALA A 22 3.956 3.922 5.380 1.00 0.00 C ATOM 333 C ALA A 22 4.256 5.420 5.274 1.00 0.00 C ATOM 334 O ALA A 22 3.849 6.198 6.118 1.00 0.00 O ATOM 335 CB ALA A 22 5.239 3.109 5.172 1.00 0.00 C ATOM 0 H ALA A 22 3.456 3.386 3.368 1.00 0.00 H new ATOM 0 HA ALA A 22 3.505 3.799 6.365 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.979 3.399 5.918 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.017 2.047 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.634 3.302 4.175 1.00 0.00 H new ATOM 341 N LEU A 23 4.987 5.824 4.277 1.00 0.00 N ATOM 342 CA LEU A 23 5.352 7.276 4.151 1.00 0.00 C ATOM 343 C LEU A 23 4.140 8.090 3.674 1.00 0.00 C ATOM 344 O LEU A 23 4.210 8.792 2.683 1.00 0.00 O ATOM 345 CB LEU A 23 6.505 7.351 3.111 1.00 0.00 C ATOM 346 CG LEU A 23 7.394 6.084 3.135 1.00 0.00 C ATOM 347 CD1 LEU A 23 8.598 6.288 2.220 1.00 0.00 C ATOM 348 CD2 LEU A 23 7.899 5.807 4.556 1.00 0.00 C ATOM 0 H LEU A 23 5.351 5.220 3.540 1.00 0.00 H new ATOM 0 HA LEU A 23 5.663 7.691 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.085 7.480 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.119 8.228 3.314 1.00 0.00 H new ATOM 0 HG LEU A 23 6.797 5.238 2.793 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.224 5.396 2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.254 6.471 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.177 7.144 2.566 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.522 4.913 4.553 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.485 6.657 4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.049 5.655 5.221 1.00 0.00 H new ATOM 360 N GLY A 24 3.023 7.992 4.357 1.00 0.00 N ATOM 361 CA GLY A 24 1.802 8.744 3.922 1.00 0.00 C ATOM 362 C GLY A 24 1.217 8.108 2.649 1.00 0.00 C ATOM 363 O GLY A 24 0.211 8.559 2.132 1.00 0.00 O ATOM 0 H GLY A 24 2.904 7.424 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.057 8.736 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.055 9.787 3.734 1.00 0.00 H new ATOM 367 N ILE A 25 1.832 7.064 2.146 1.00 0.00 N ATOM 368 CA ILE A 25 1.321 6.401 0.911 1.00 0.00 C ATOM 369 C ILE A 25 1.774 4.941 0.907 1.00 0.00 C ATOM 370 O ILE A 25 2.432 4.490 1.830 1.00 0.00 O ATOM 371 CB ILE A 25 1.949 7.135 -0.289 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.649 8.437 0.139 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.867 7.464 -1.306 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.180 9.159 -1.093 1.00 0.00 C ATOM 0 H ILE A 25 2.672 6.642 2.543 1.00 0.00 H new ATOM 0 HA ILE A 25 0.233 6.437 0.863 1.00 0.00 H new ATOM 0 HB ILE A 25 2.698 6.475 -0.727 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.950 9.078 0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.467 8.214 0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.311 7.983 -2.155 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.398 6.542 -1.650 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.115 8.103 -0.843 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.676 10.081 -0.789 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.893 8.518 -1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.352 9.395 -1.761 1.00 0.00 H new ATOM 386 N CYS A 26 1.464 4.201 -0.126 1.00 0.00 N ATOM 387 CA CYS A 26 1.917 2.777 -0.175 1.00 0.00 C ATOM 388 C CYS A 26 3.339 2.723 -0.739 1.00 0.00 C ATOM 389 O CYS A 26 3.593 3.178 -1.839 1.00 0.00 O ATOM 390 CB CYS A 26 0.913 2.051 -1.084 1.00 0.00 C ATOM 391 SG CYS A 26 -0.385 1.325 -0.050 1.00 0.00 S ATOM 0 H CYS A 26 0.922 4.516 -0.931 1.00 0.00 H new ATOM 0 HA CYS A 26 1.946 2.306 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.479 2.748 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.417 1.274 -1.659 1.00 0.00 H new ATOM 396 N MET A 27 4.285 2.199 -0.002 1.00 0.00 N ATOM 397 CA MET A 27 5.674 2.165 -0.535 1.00 0.00 C ATOM 398 C MET A 27 6.431 0.900 -0.095 1.00 0.00 C ATOM 399 O MET A 27 6.707 0.060 -0.915 1.00 0.00 O ATOM 400 CB MET A 27 6.332 3.429 0.015 1.00 0.00 C ATOM 401 CG MET A 27 6.203 4.555 -0.997 1.00 0.00 C ATOM 402 SD MET A 27 7.810 4.846 -1.784 1.00 0.00 S ATOM 403 CE MET A 27 8.012 3.217 -2.545 1.00 0.00 C ATOM 0 H MET A 27 4.157 1.801 0.928 1.00 0.00 H new ATOM 0 HA MET A 27 5.685 2.135 -1.625 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.861 3.716 0.955 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.384 3.239 0.230 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.458 4.298 -1.750 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.857 5.464 -0.504 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.849 3.243 -3.243 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.208 2.475 -1.771 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.101 2.950 -3.081 1.00 0.00 H new ATOM 413 N PRO A 28 6.761 0.816 1.178 1.00 0.00 N ATOM 414 CA PRO A 28 7.522 -0.359 1.698 1.00 0.00 C ATOM 415 C PRO A 28 6.648 -1.621 1.684 1.00 0.00 C ATOM 416 O PRO A 28 6.230 -2.093 2.721 1.00 0.00 O ATOM 417 CB PRO A 28 7.902 0.062 3.119 1.00 0.00 C ATOM 418 CG PRO A 28 6.872 1.076 3.505 1.00 0.00 C ATOM 419 CD PRO A 28 6.462 1.787 2.241 1.00 0.00 C ATOM 0 HA PRO A 28 8.396 -0.611 1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.893 -0.789 3.800 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.906 0.486 3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.013 0.595 3.973 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.277 1.781 4.231 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.404 2.051 2.256 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.020 2.714 2.105 1.00 0.00 H new ATOM 427 N ARG A 29 6.382 -2.139 0.497 1.00 0.00 N ATOM 428 CA ARG A 29 5.528 -3.374 0.296 1.00 0.00 C ATOM 429 C ARG A 29 5.191 -4.082 1.618 1.00 0.00 C ATOM 430 O ARG A 29 4.069 -3.939 2.074 1.00 0.00 O ATOM 431 CB ARG A 29 6.357 -4.316 -0.600 1.00 0.00 C ATOM 432 CG ARG A 29 6.962 -3.555 -1.784 1.00 0.00 C ATOM 433 CD ARG A 29 5.856 -2.902 -2.643 1.00 0.00 C ATOM 434 NE ARG A 29 6.574 -2.320 -3.815 1.00 0.00 N ATOM 435 CZ ARG A 29 6.894 -3.064 -4.850 1.00 0.00 C ATOM 436 NH1 ARG A 29 6.562 -4.335 -4.898 1.00 0.00 N ATOM 437 NH2 ARG A 29 7.544 -2.546 -5.848 1.00 0.00 N ATOM 438 OXT ARG A 29 6.055 -4.763 2.144 1.00 0.00 O ATOM 0 H ARG A 29 6.735 -1.742 -0.374 1.00 0.00 H new ATOM 0 HA ARG A 29 4.573 -3.096 -0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.153 -4.775 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.725 -5.124 -0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.644 -2.788 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.550 -4.237 -2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.115 -3.637 -2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.324 -2.133 -2.084 1.00 0.00 H new ATOM 0 HE ARG A 29 6.820 -1.330 -3.813 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.048 -4.758 -4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.818 -4.899 -5.709 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.807 -1.561 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.792 -3.125 -6.651 1.00 0.00 H new TER 452 ARG A 29