USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 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 TRP N :NH3+ -105:sc= 1.01 (180deg=0.534) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -3.68 F(o=-6!,f=-3.7) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.907 3.936 -11.716 1.00 0.00 N ATOM 2 CA TRP A 1 -0.128 4.974 -11.998 1.00 0.00 C ATOM 3 C TRP A 1 -0.804 5.408 -10.695 1.00 0.00 C ATOM 4 O TRP A 1 -0.590 4.826 -9.650 1.00 0.00 O ATOM 5 CB TRP A 1 -1.137 4.293 -12.929 1.00 0.00 C ATOM 6 CG TRP A 1 -0.406 3.493 -13.962 1.00 0.00 C ATOM 7 CD1 TRP A 1 0.342 4.014 -14.963 1.00 0.00 C ATOM 8 CD2 TRP A 1 -0.335 2.045 -14.108 1.00 0.00 C ATOM 9 NE1 TRP A 1 0.866 2.977 -15.713 1.00 0.00 N ATOM 10 CE2 TRP A 1 0.477 1.745 -15.227 1.00 0.00 C ATOM 11 CE3 TRP A 1 -0.891 0.974 -13.385 1.00 0.00 C ATOM 12 CZ2 TRP A 1 0.728 0.428 -15.615 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -0.640 -0.352 -13.774 1.00 0.00 C ATOM 14 CH2 TRP A 1 0.168 -0.624 -14.887 1.00 0.00 C ATOM 0 H1 TRP A 1 1.853 4.361 -11.786 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.768 3.558 -10.757 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.822 3.164 -12.408 1.00 0.00 H new ATOM 0 HA TRP A 1 0.297 5.870 -12.451 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.798 3.645 -12.354 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -1.765 5.042 -13.412 1.00 0.00 H new ATOM 0 HD1 TRP A 1 0.503 5.066 -15.146 1.00 0.00 H new ATOM 0 HE1 TRP A 1 1.467 3.107 -16.527 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -1.514 1.173 -12.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 1.351 0.224 -16.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -1.072 -1.167 -13.212 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.357 -1.646 -15.181 1.00 0.00 H new ATOM 27 N LEU A 2 -1.614 6.428 -10.746 1.00 0.00 N ATOM 28 CA LEU A 2 -2.295 6.898 -9.505 1.00 0.00 C ATOM 29 C LEU A 2 -3.525 6.035 -9.213 1.00 0.00 C ATOM 30 O LEU A 2 -4.404 5.890 -10.039 1.00 0.00 O ATOM 31 CB LEU A 2 -2.708 8.339 -9.803 1.00 0.00 C ATOM 32 CG LEU A 2 -1.793 9.298 -9.041 1.00 0.00 C ATOM 33 CD1 LEU A 2 -1.380 10.449 -9.959 1.00 0.00 C ATOM 34 CD2 LEU A 2 -2.542 9.854 -7.829 1.00 0.00 C ATOM 0 H LEU A 2 -1.834 6.956 -11.590 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.649 6.831 -8.630 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.645 8.533 -10.874 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.746 8.499 -9.510 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.902 8.766 -8.708 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.728 11.132 -9.415 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.849 10.052 -10.824 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.269 10.985 -10.293 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.893 10.538 -7.283 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.432 10.387 -8.164 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.836 9.033 -7.175 1.00 0.00 H new ATOM 46 N GLY A 3 -3.593 5.462 -8.042 1.00 0.00 N ATOM 47 CA GLY A 3 -4.767 4.611 -7.695 1.00 0.00 C ATOM 48 C GLY A 3 -4.348 3.543 -6.683 1.00 0.00 C ATOM 49 O GLY A 3 -5.174 2.953 -6.013 1.00 0.00 O ATOM 0 H GLY A 3 -2.887 5.546 -7.311 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.565 5.227 -7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.164 4.139 -8.593 1.00 0.00 H new ATOM 53 N CYS A 4 -3.073 3.288 -6.564 1.00 0.00 N ATOM 54 CA CYS A 4 -2.606 2.255 -5.594 1.00 0.00 C ATOM 55 C CYS A 4 -2.001 2.925 -4.356 1.00 0.00 C ATOM 56 O CYS A 4 -2.356 4.029 -3.997 1.00 0.00 O ATOM 57 CB CYS A 4 -1.541 1.454 -6.348 1.00 0.00 C ATOM 58 SG CYS A 4 -0.041 2.454 -6.533 1.00 0.00 S ATOM 0 H CYS A 4 -2.335 3.750 -7.096 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.420 1.620 -5.244 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.313 0.535 -5.808 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.918 1.162 -7.328 1.00 0.00 H new ATOM 63 N ALA A 5 -1.085 2.262 -3.702 1.00 0.00 N ATOM 64 CA ALA A 5 -0.453 2.857 -2.491 1.00 0.00 C ATOM 65 C ALA A 5 1.059 2.611 -2.514 1.00 0.00 C ATOM 66 O ALA A 5 1.516 1.533 -2.840 1.00 0.00 O ATOM 67 CB ALA A 5 -1.098 2.135 -1.307 1.00 0.00 C ATOM 0 H ALA A 5 -0.747 1.333 -3.955 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.600 3.936 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.682 2.520 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.175 2.304 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.897 1.066 -1.379 1.00 0.00 H new ATOM 73 N ARG A 6 1.839 3.601 -2.174 1.00 0.00 N ATOM 74 CA ARG A 6 3.319 3.421 -2.183 1.00 0.00 C ATOM 75 C ARG A 6 3.808 2.930 -0.817 1.00 0.00 C ATOM 76 O ARG A 6 3.067 2.898 0.146 1.00 0.00 O ATOM 77 CB ARG A 6 3.882 4.809 -2.483 1.00 0.00 C ATOM 78 CG ARG A 6 3.325 5.305 -3.818 1.00 0.00 C ATOM 79 CD ARG A 6 4.384 5.135 -4.907 1.00 0.00 C ATOM 80 NE ARG A 6 3.904 3.995 -5.736 1.00 0.00 N ATOM 81 CZ ARG A 6 4.634 3.552 -6.722 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.650 4.190 -7.860 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.347 2.470 -6.572 1.00 0.00 N ATOM 0 H ARG A 6 1.516 4.526 -1.891 1.00 0.00 H new ATOM 0 HA ARG A 6 3.638 2.680 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.615 5.502 -1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.971 4.771 -2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.426 4.746 -4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.036 6.353 -3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.486 6.042 -5.504 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.363 4.925 -4.476 1.00 0.00 H new ATOM 0 HE ARG A 6 3.004 3.560 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.092 5.035 -7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.221 3.843 -8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.334 1.970 -5.683 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.918 2.124 -7.344 1.00 0.00 H new ATOM 97 N VAL A 7 5.052 2.546 -0.729 1.00 0.00 N ATOM 98 CA VAL A 7 5.596 2.056 0.573 1.00 0.00 C ATOM 99 C VAL A 7 5.099 2.933 1.728 1.00 0.00 C ATOM 100 O VAL A 7 4.145 2.604 2.405 1.00 0.00 O ATOM 101 CB VAL A 7 7.127 2.139 0.454 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.660 0.841 -0.152 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.535 3.316 -0.441 1.00 0.00 C ATOM 0 H VAL A 7 5.717 2.550 -1.502 1.00 0.00 H new ATOM 0 HA VAL A 7 5.268 1.038 0.782 1.00 0.00 H new ATOM 0 HB VAL A 7 7.547 2.289 1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.745 0.898 -0.237 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.390 0.002 0.489 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.226 0.696 -1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.622 3.359 -0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.110 3.181 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.163 4.246 -0.011 1.00 0.00 H new ATOM 113 N LYS A 8 5.753 4.036 1.961 1.00 0.00 N ATOM 114 CA LYS A 8 5.358 4.947 3.069 1.00 0.00 C ATOM 115 C LYS A 8 3.834 5.007 3.229 1.00 0.00 C ATOM 116 O LYS A 8 3.327 5.266 4.302 1.00 0.00 O ATOM 117 CB LYS A 8 5.900 6.324 2.668 1.00 0.00 C ATOM 118 CG LYS A 8 7.431 6.289 2.584 1.00 0.00 C ATOM 119 CD LYS A 8 8.025 6.088 3.979 1.00 0.00 C ATOM 120 CE LYS A 8 9.436 5.509 3.850 1.00 0.00 C ATOM 121 NZ LYS A 8 9.353 4.151 4.456 1.00 0.00 N ATOM 0 H LYS A 8 6.559 4.349 1.420 1.00 0.00 H new ATOM 0 HA LYS A 8 5.755 4.603 4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.483 6.621 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.586 7.072 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.749 5.482 1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.801 7.219 2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.057 7.037 4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.395 5.415 4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.747 5.457 2.807 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.166 6.129 4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.284 3.690 4.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.061 4.232 5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.656 3.581 3.936 1.00 0.00 H new ATOM 135 N GLU A 9 3.100 4.782 2.176 1.00 0.00 N ATOM 136 CA GLU A 9 1.614 4.842 2.283 1.00 0.00 C ATOM 137 C GLU A 9 1.064 3.560 2.895 1.00 0.00 C ATOM 138 O GLU A 9 1.466 2.463 2.562 1.00 0.00 O ATOM 139 CB GLU A 9 1.119 5.018 0.849 1.00 0.00 C ATOM 140 CG GLU A 9 0.322 6.319 0.743 1.00 0.00 C ATOM 141 CD GLU A 9 -1.167 6.020 0.923 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.579 5.821 2.054 1.00 0.00 O ATOM 143 OE2 GLU A 9 -1.871 5.995 -0.074 1.00 0.00 O ATOM 0 H GLU A 9 3.462 4.560 1.249 1.00 0.00 H new ATOM 0 HA GLU A 9 1.284 5.655 2.929 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.964 5.039 0.161 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.495 4.172 0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.656 7.026 1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.496 6.787 -0.226 1.00 0.00 H new ATOM 150 N ALA A 10 0.145 3.709 3.802 1.00 0.00 N ATOM 151 CA ALA A 10 -0.455 2.532 4.476 1.00 0.00 C ATOM 152 C ALA A 10 -1.692 2.049 3.713 1.00 0.00 C ATOM 153 O ALA A 10 -2.538 2.830 3.327 1.00 0.00 O ATOM 154 CB ALA A 10 -0.838 3.062 5.851 1.00 0.00 C ATOM 0 H ALA A 10 -0.221 4.610 4.109 1.00 0.00 H new ATOM 0 HA ALA A 10 0.221 1.679 4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.295 2.263 6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.054 3.422 6.364 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.548 3.881 5.740 1.00 0.00 H new ATOM 160 N CYS A 11 -1.804 0.766 3.494 1.00 0.00 N ATOM 161 CA CYS A 11 -2.989 0.242 2.755 1.00 0.00 C ATOM 162 C CYS A 11 -3.855 -0.629 3.678 1.00 0.00 C ATOM 163 O CYS A 11 -3.744 -0.573 4.886 1.00 0.00 O ATOM 164 CB CYS A 11 -2.404 -0.571 1.585 1.00 0.00 C ATOM 165 SG CYS A 11 -2.101 -2.295 2.074 1.00 0.00 S ATOM 0 H CYS A 11 -1.130 0.061 3.793 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.642 1.037 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.092 -0.545 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.472 -0.115 1.251 1.00 0.00 H new ATOM 170 N GLY A 12 -4.714 -1.433 3.111 1.00 0.00 N ATOM 171 CA GLY A 12 -5.585 -2.308 3.947 1.00 0.00 C ATOM 172 C GLY A 12 -5.773 -3.656 3.247 1.00 0.00 C ATOM 173 O GLY A 12 -4.972 -4.042 2.419 1.00 0.00 O ATOM 0 H GLY A 12 -4.850 -1.521 2.104 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.136 -2.455 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.552 -1.831 4.107 1.00 0.00 H new ATOM 177 N PRO A 13 -6.834 -4.327 3.604 1.00 0.00 N ATOM 178 CA PRO A 13 -7.138 -5.648 3.001 1.00 0.00 C ATOM 179 C PRO A 13 -7.605 -5.474 1.552 1.00 0.00 C ATOM 180 O PRO A 13 -6.809 -5.434 0.635 1.00 0.00 O ATOM 181 CB PRO A 13 -8.262 -6.193 3.880 1.00 0.00 C ATOM 182 CG PRO A 13 -8.908 -4.983 4.474 1.00 0.00 C ATOM 183 CD PRO A 13 -7.842 -3.924 4.590 1.00 0.00 C ATOM 0 HA PRO A 13 -6.277 -6.315 2.964 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.975 -6.774 3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.873 -6.853 4.655 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.728 -4.637 3.846 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.331 -5.213 5.452 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.239 -2.932 4.373 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.424 -3.887 5.596 1.00 0.00 H new ATOM 191 N TRP A 14 -8.888 -5.366 1.338 1.00 0.00 N ATOM 192 CA TRP A 14 -9.400 -5.190 -0.051 1.00 0.00 C ATOM 193 C TRP A 14 -9.430 -3.699 -0.413 1.00 0.00 C ATOM 194 O TRP A 14 -9.818 -3.322 -1.501 1.00 0.00 O ATOM 195 CB TRP A 14 -10.814 -5.789 -0.031 1.00 0.00 C ATOM 196 CG TRP A 14 -11.801 -4.787 0.489 1.00 0.00 C ATOM 197 CD1 TRP A 14 -11.646 -4.056 1.618 1.00 0.00 C ATOM 198 CD2 TRP A 14 -13.083 -4.392 -0.080 1.00 0.00 C ATOM 199 NE1 TRP A 14 -12.750 -3.241 1.777 1.00 0.00 N ATOM 200 CE2 TRP A 14 -13.665 -3.410 0.757 1.00 0.00 C ATOM 201 CE3 TRP A 14 -13.795 -4.787 -1.230 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -14.903 -2.840 0.467 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -15.043 -4.214 -1.525 1.00 0.00 C ATOM 204 CH2 TRP A 14 -15.595 -3.242 -0.678 1.00 0.00 C ATOM 0 H TRP A 14 -9.604 -5.392 2.064 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.772 -5.678 -0.797 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.098 -6.100 -1.036 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.829 -6.681 0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -10.798 -4.102 2.285 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -12.874 -2.592 2.554 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -13.379 -5.535 -1.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -15.325 -2.093 1.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -15.581 -4.524 -2.409 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -16.555 -2.805 -0.911 1.00 0.00 H new ATOM 215 N GLU A 15 -9.026 -2.851 0.494 1.00 0.00 N ATOM 216 CA GLU A 15 -9.032 -1.387 0.208 1.00 0.00 C ATOM 217 C GLU A 15 -7.804 -1.006 -0.624 1.00 0.00 C ATOM 218 O GLU A 15 -6.962 -1.830 -0.912 1.00 0.00 O ATOM 219 CB GLU A 15 -8.977 -0.721 1.586 1.00 0.00 C ATOM 220 CG GLU A 15 -9.659 0.650 1.532 1.00 0.00 C ATOM 221 CD GLU A 15 -11.069 0.498 0.956 1.00 0.00 C ATOM 222 OE1 GLU A 15 -11.663 -0.546 1.166 1.00 0.00 O ATOM 223 OE2 GLU A 15 -11.529 1.430 0.317 1.00 0.00 O ATOM 0 H GLU A 15 -8.691 -3.109 1.422 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.908 -1.077 -0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.470 -1.353 2.325 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.940 -0.609 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.708 1.083 2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.075 1.334 0.916 1.00 0.00 H new ATOM 230 N TRP A 16 -7.705 0.241 -1.009 1.00 0.00 N ATOM 231 CA TRP A 16 -6.540 0.702 -1.822 1.00 0.00 C ATOM 232 C TRP A 16 -5.255 -0.030 -1.418 1.00 0.00 C ATOM 233 O TRP A 16 -4.585 0.353 -0.480 1.00 0.00 O ATOM 234 CB TRP A 16 -6.429 2.200 -1.534 1.00 0.00 C ATOM 235 CG TRP A 16 -6.081 2.443 -0.094 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.302 1.589 0.938 1.00 0.00 C ATOM 237 CD2 TRP A 16 -5.457 3.624 0.486 1.00 0.00 C ATOM 238 NE1 TRP A 16 -5.847 2.175 2.107 1.00 0.00 N ATOM 239 CE2 TRP A 16 -5.320 3.429 1.879 1.00 0.00 C ATOM 240 CE3 TRP A 16 -5.002 4.833 -0.064 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -4.750 4.403 2.701 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -4.427 5.816 0.758 1.00 0.00 C ATOM 243 CH2 TRP A 16 -4.301 5.601 2.139 1.00 0.00 C ATOM 0 H TRP A 16 -8.389 0.966 -0.792 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.679 0.496 -2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.668 2.643 -2.176 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -7.372 2.691 -1.773 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.758 0.613 0.860 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.896 1.733 3.025 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.095 5.008 -1.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.657 4.232 3.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -4.080 6.742 0.325 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.858 6.360 2.766 1.00 0.00 H new ATOM 254 N PRO A 17 -4.954 -1.066 -2.154 1.00 0.00 N ATOM 255 CA PRO A 17 -3.738 -1.869 -1.878 1.00 0.00 C ATOM 256 C PRO A 17 -2.488 -1.112 -2.335 1.00 0.00 C ATOM 257 O PRO A 17 -2.546 0.055 -2.668 1.00 0.00 O ATOM 258 CB PRO A 17 -3.946 -3.131 -2.711 1.00 0.00 C ATOM 259 CG PRO A 17 -4.868 -2.724 -3.816 1.00 0.00 C ATOM 260 CD PRO A 17 -5.709 -1.582 -3.302 1.00 0.00 C ATOM 0 HA PRO A 17 -3.594 -2.084 -0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.000 -3.503 -3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.379 -3.932 -2.111 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.302 -2.418 -4.696 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.499 -3.560 -4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.848 -0.815 -4.064 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.702 -1.921 -3.006 1.00 0.00 H new ATOM 268 N CYS A 18 -1.359 -1.766 -2.354 1.00 0.00 N ATOM 269 CA CYS A 18 -0.109 -1.078 -2.792 1.00 0.00 C ATOM 270 C CYS A 18 0.236 -1.480 -4.228 1.00 0.00 C ATOM 271 O CYS A 18 0.071 -2.618 -4.620 1.00 0.00 O ATOM 272 CB CYS A 18 0.971 -1.558 -1.821 1.00 0.00 C ATOM 273 SG CYS A 18 0.353 -1.443 -0.123 1.00 0.00 S ATOM 0 H CYS A 18 -1.247 -2.744 -2.086 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.207 0.008 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.248 -2.587 -2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.871 -0.953 -1.933 1.00 0.00 H new ATOM 278 N CYS A 19 0.710 -0.552 -5.017 1.00 0.00 N ATOM 279 CA CYS A 19 1.063 -0.880 -6.429 1.00 0.00 C ATOM 280 C CYS A 19 1.774 -2.234 -6.500 1.00 0.00 C ATOM 281 O CYS A 19 2.362 -2.689 -5.540 1.00 0.00 O ATOM 282 CB CYS A 19 1.999 0.241 -6.880 1.00 0.00 C ATOM 283 SG CYS A 19 1.072 1.437 -7.876 1.00 0.00 S ATOM 0 H CYS A 19 0.868 0.418 -4.745 1.00 0.00 H new ATOM 0 HA CYS A 19 0.180 -0.952 -7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.436 0.735 -6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.824 -0.171 -7.461 1.00 0.00 H new ATOM 288 N SER A 20 1.719 -2.881 -7.632 1.00 0.00 N ATOM 289 CA SER A 20 2.387 -4.207 -7.768 1.00 0.00 C ATOM 290 C SER A 20 3.887 -4.078 -7.498 1.00 0.00 C ATOM 291 O SER A 20 4.588 -3.348 -8.171 1.00 0.00 O ATOM 292 CB SER A 20 2.135 -4.630 -9.213 1.00 0.00 C ATOM 293 OG SER A 20 3.105 -5.595 -9.596 1.00 0.00 O ATOM 0 H SER A 20 1.240 -2.549 -8.469 1.00 0.00 H new ATOM 0 HA SER A 20 2.002 -4.937 -7.056 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.132 -5.046 -9.313 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.187 -3.763 -9.872 1.00 0.00 H new ATOM 0 HG SER A 20 2.945 -5.870 -10.523 1.00 0.00 H new ATOM 299 N GLY A 21 4.384 -4.781 -6.518 1.00 0.00 N ATOM 300 CA GLY A 21 5.837 -4.698 -6.204 1.00 0.00 C ATOM 301 C GLY A 21 6.024 -4.310 -4.736 1.00 0.00 C ATOM 302 O GLY A 21 7.132 -4.206 -4.248 1.00 0.00 O ATOM 0 H GLY A 21 3.846 -5.409 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.317 -5.656 -6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.317 -3.962 -6.849 1.00 0.00 H new ATOM 306 N LEU A 22 4.950 -4.093 -4.026 1.00 0.00 N ATOM 307 CA LEU A 22 5.072 -3.715 -2.590 1.00 0.00 C ATOM 308 C LEU A 22 4.395 -4.767 -1.706 1.00 0.00 C ATOM 309 O LEU A 22 3.652 -5.603 -2.181 1.00 0.00 O ATOM 310 CB LEU A 22 4.358 -2.367 -2.473 1.00 0.00 C ATOM 311 CG LEU A 22 5.108 -1.317 -3.293 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.113 -0.310 -3.873 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.103 -0.584 -2.391 1.00 0.00 C ATOM 0 H LEU A 22 3.995 -4.161 -4.378 1.00 0.00 H new ATOM 0 HA LEU A 22 6.110 -3.653 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.331 -2.456 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.308 -2.060 -1.428 1.00 0.00 H new ATOM 0 HG LEU A 22 5.642 -1.808 -4.106 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.650 0.437 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.402 -0.830 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.577 0.181 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.639 0.165 -2.974 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.566 -0.095 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.814 -1.299 -1.977 1.00 0.00 H new ATOM 325 N LYS A 23 4.649 -4.738 -0.426 1.00 0.00 N ATOM 326 CA LYS A 23 4.024 -5.742 0.483 1.00 0.00 C ATOM 327 C LYS A 23 3.539 -5.074 1.772 1.00 0.00 C ATOM 328 O LYS A 23 4.305 -4.845 2.686 1.00 0.00 O ATOM 329 CB LYS A 23 5.138 -6.741 0.797 1.00 0.00 C ATOM 330 CG LYS A 23 4.616 -8.165 0.610 1.00 0.00 C ATOM 331 CD LYS A 23 3.651 -8.515 1.746 1.00 0.00 C ATOM 332 CE LYS A 23 3.012 -9.879 1.471 1.00 0.00 C ATOM 333 NZ LYS A 23 1.931 -10.006 2.488 1.00 0.00 N ATOM 0 H LYS A 23 5.262 -4.063 0.030 1.00 0.00 H new ATOM 0 HA LYS A 23 3.157 -6.218 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.992 -6.567 0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.487 -6.602 1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.109 -8.253 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.448 -8.869 0.597 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.184 -8.536 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.879 -7.750 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.611 -9.931 0.459 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.741 -10.684 1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.444 -10.917 2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.344 -9.960 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.249 -9.230 2.368 1.00 0.00 H new ATOM 347 N CYS A 24 2.274 -4.772 1.859 1.00 0.00 N ATOM 348 CA CYS A 24 1.753 -4.132 3.099 1.00 0.00 C ATOM 349 C CYS A 24 2.065 -5.019 4.305 1.00 0.00 C ATOM 350 O CYS A 24 1.358 -5.965 4.590 1.00 0.00 O ATOM 351 CB CYS A 24 0.243 -4.025 2.885 1.00 0.00 C ATOM 352 SG CYS A 24 -0.239 -2.279 2.856 1.00 0.00 S ATOM 0 H CYS A 24 1.581 -4.939 1.129 1.00 0.00 H new ATOM 0 HA CYS A 24 2.203 -3.158 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.038 -4.507 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.286 -4.546 3.683 1.00 0.00 H new ATOM 357 N ASP A 25 3.124 -4.732 5.016 1.00 0.00 N ATOM 358 CA ASP A 25 3.471 -5.580 6.194 1.00 0.00 C ATOM 359 C ASP A 25 2.591 -5.214 7.397 1.00 0.00 C ATOM 360 O ASP A 25 1.483 -5.694 7.530 1.00 0.00 O ATOM 361 CB ASP A 25 4.944 -5.278 6.481 1.00 0.00 C ATOM 362 CG ASP A 25 5.401 -6.060 7.715 1.00 0.00 C ATOM 363 OD1 ASP A 25 4.836 -7.112 7.967 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.309 -5.595 8.384 1.00 0.00 O ATOM 0 H ASP A 25 3.758 -3.954 4.834 1.00 0.00 H new ATOM 0 HA ASP A 25 3.306 -6.640 6.002 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.555 -5.549 5.620 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.081 -4.209 6.645 1.00 0.00 H new ATOM 369 N GLY A 26 3.073 -4.376 8.275 1.00 0.00 N ATOM 370 CA GLY A 26 2.258 -3.998 9.465 1.00 0.00 C ATOM 371 C GLY A 26 1.229 -2.935 9.074 1.00 0.00 C ATOM 372 O GLY A 26 0.111 -2.935 9.550 1.00 0.00 O ATOM 0 H GLY A 26 3.993 -3.938 8.220 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.752 -4.877 9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.906 -3.617 10.254 1.00 0.00 H new ATOM 376 N SER A 27 1.595 -2.027 8.213 1.00 0.00 N ATOM 377 CA SER A 27 0.634 -0.966 7.795 1.00 0.00 C ATOM 378 C SER A 27 1.085 -0.342 6.475 1.00 0.00 C ATOM 379 O SER A 27 0.344 -0.283 5.514 1.00 0.00 O ATOM 380 CB SER A 27 0.671 0.068 8.919 1.00 0.00 C ATOM 381 OG SER A 27 -0.298 1.077 8.661 1.00 0.00 O ATOM 0 H SER A 27 2.517 -1.973 7.780 1.00 0.00 H new ATOM 0 HA SER A 27 -0.371 -1.356 7.636 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.468 -0.411 9.877 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.664 0.511 8.989 1.00 0.00 H new ATOM 0 HG SER A 27 -0.278 1.741 9.381 1.00 0.00 H new ATOM 387 N GLU A 28 2.300 0.118 6.424 1.00 0.00 N ATOM 388 CA GLU A 28 2.816 0.735 5.171 1.00 0.00 C ATOM 389 C GLU A 28 3.235 -0.361 4.194 1.00 0.00 C ATOM 390 O GLU A 28 3.552 -1.466 4.589 1.00 0.00 O ATOM 391 CB GLU A 28 4.031 1.552 5.610 1.00 0.00 C ATOM 392 CG GLU A 28 3.587 2.657 6.570 1.00 0.00 C ATOM 393 CD GLU A 28 4.468 2.629 7.820 1.00 0.00 C ATOM 394 OE1 GLU A 28 5.524 3.240 7.790 1.00 0.00 O ATOM 395 OE2 GLU A 28 4.073 1.999 8.786 1.00 0.00 O ATOM 0 H GLU A 28 2.963 0.094 7.199 1.00 0.00 H new ATOM 0 HA GLU A 28 2.071 1.351 4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.760 0.905 6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.522 1.988 4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.660 3.629 6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.542 2.516 6.845 1.00 0.00 H new ATOM 402 N CYS A 29 3.250 -0.072 2.922 1.00 0.00 N ATOM 403 CA CYS A 29 3.662 -1.116 1.943 1.00 0.00 C ATOM 404 C CYS A 29 5.184 -1.256 1.973 1.00 0.00 C ATOM 405 O CYS A 29 5.899 -0.300 2.202 1.00 0.00 O ATOM 406 CB CYS A 29 3.177 -0.619 0.577 1.00 0.00 C ATOM 407 SG CYS A 29 1.483 0.004 0.719 1.00 0.00 S ATOM 0 H CYS A 29 2.998 0.832 2.522 1.00 0.00 H new ATOM 0 HA CYS A 29 3.240 -2.095 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.835 0.169 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.217 -1.430 -0.151 1.00 0.00 H new ATOM 412 N HIS A 30 5.694 -2.438 1.770 1.00 0.00 N ATOM 413 CA HIS A 30 7.171 -2.608 1.817 1.00 0.00 C ATOM 414 C HIS A 30 7.745 -2.784 0.411 1.00 0.00 C ATOM 415 O HIS A 30 7.021 -3.029 -0.531 1.00 0.00 O ATOM 416 CB HIS A 30 7.404 -3.854 2.663 1.00 0.00 C ATOM 417 CG HIS A 30 7.502 -3.435 4.101 1.00 0.00 C ATOM 418 ND1 HIS A 30 6.559 -3.344 5.092 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 8.693 -3.013 4.670 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 7.151 -2.874 6.260 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 8.437 -2.690 5.952 1.00 0.00 N flip ATOM 0 H HIS A 30 5.159 -3.284 1.576 1.00 0.00 H new ATOM 0 HA HIS A 30 7.667 -1.734 2.240 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.587 -4.563 2.529 1.00 0.00 H new ATOM 0 HB3 HIS A 30 8.318 -4.359 2.351 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.651 -2.954 4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.673 -2.696 7.212 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.139 -2.347 6.607 1.00 0.00 H new ATOM 429 N PRO A 31 9.040 -2.639 0.322 1.00 0.00 N ATOM 430 CA PRO A 31 9.740 -2.775 -0.977 1.00 0.00 C ATOM 431 C PRO A 31 9.968 -4.251 -1.327 1.00 0.00 C ATOM 432 O PRO A 31 11.032 -4.631 -1.773 1.00 0.00 O ATOM 433 CB PRO A 31 11.072 -2.075 -0.734 1.00 0.00 C ATOM 434 CG PRO A 31 11.304 -2.158 0.745 1.00 0.00 C ATOM 435 CD PRO A 31 9.964 -2.328 1.418 1.00 0.00 C ATOM 0 HA PRO A 31 9.174 -2.352 -1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.877 -2.561 -1.285 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.037 -1.038 -1.068 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.959 -2.997 0.982 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.799 -1.256 1.104 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.989 -3.130 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.666 -1.421 1.943 1.00 0.00 H new ATOM 443 N GLN A 32 8.983 -5.085 -1.131 1.00 0.00 N ATOM 444 CA GLN A 32 9.155 -6.531 -1.458 1.00 0.00 C ATOM 445 C GLN A 32 7.792 -7.182 -1.704 1.00 0.00 C ATOM 446 O GLN A 32 6.942 -6.529 -2.287 1.00 0.00 O ATOM 447 CB GLN A 32 9.829 -7.138 -0.228 1.00 0.00 C ATOM 448 CG GLN A 32 11.234 -7.615 -0.596 1.00 0.00 C ATOM 449 CD GLN A 32 11.963 -8.077 0.666 1.00 0.00 C ATOM 450 OE1 GLN A 32 11.346 -8.307 1.688 1.00 0.00 O ATOM 451 NE2 GLN A 32 13.259 -8.224 0.639 1.00 0.00 N ATOM 452 OXT GLN A 32 7.621 -8.322 -1.305 1.00 0.00 O ATOM 0 H GLN A 32 8.068 -4.829 -0.759 1.00 0.00 H new ATOM 0 HA GLN A 32 9.746 -6.684 -2.361 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.883 -6.399 0.572 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.238 -7.973 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.175 -8.432 -1.315 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.789 -6.809 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.776 -8.031 -0.219 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.755 -8.532 1.475 1.00 0.00 H new TER 461 GLN A 32