USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.2 X(o=-0.2,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.609 F(o=-1.9!,f=0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.613 6.180 -3.620 1.00 0.00 N ATOM 2 CA GLY A 1 -4.706 5.966 -2.507 1.00 0.00 C ATOM 3 C GLY A 1 -4.244 4.542 -2.452 1.00 0.00 C ATOM 4 O GLY A 1 -5.028 3.656 -2.124 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.917 7.174 -3.634 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.128 5.954 -4.512 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.445 5.565 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.845 6.627 -2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.204 6.226 -1.573 1.00 0.00 H new ATOM 10 N CYS A 2 -2.981 4.313 -2.761 1.00 0.00 N ATOM 11 CA CYS A 2 -2.416 2.970 -2.780 1.00 0.00 C ATOM 12 C CYS A 2 -2.291 2.480 -1.373 1.00 0.00 C ATOM 13 O CYS A 2 -2.555 1.341 -1.069 1.00 0.00 O ATOM 14 CB CYS A 2 -1.042 2.993 -3.411 1.00 0.00 C ATOM 15 SG CYS A 2 -0.343 1.341 -3.832 1.00 0.00 S ATOM 0 H CYS A 2 -2.317 5.048 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.067 2.314 -3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.087 3.593 -4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.356 3.497 -2.731 1.00 0.00 H new ATOM 20 N CYS A 3 -1.923 3.367 -0.503 1.00 0.00 N ATOM 21 CA CYS A 3 -1.793 3.019 0.900 1.00 0.00 C ATOM 22 C CYS A 3 -3.170 2.668 1.507 1.00 0.00 C ATOM 23 O CYS A 3 -3.267 1.938 2.503 1.00 0.00 O ATOM 24 CB CYS A 3 -1.101 4.122 1.693 1.00 0.00 C ATOM 25 SG CYS A 3 -0.682 3.662 3.410 1.00 0.00 S ATOM 0 H CYS A 3 -1.705 4.338 -0.726 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.160 2.134 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.187 4.409 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.747 5.000 1.712 1.00 0.00 H new ATOM 30 N SER A 4 -4.224 3.155 0.872 1.00 0.00 N ATOM 31 CA SER A 4 -5.576 2.880 1.274 1.00 0.00 C ATOM 32 C SER A 4 -6.093 1.614 0.571 1.00 0.00 C ATOM 33 O SER A 4 -7.235 1.206 0.756 1.00 0.00 O ATOM 34 CB SER A 4 -6.430 4.063 0.871 1.00 0.00 C ATOM 35 OG SER A 4 -5.859 5.275 1.338 1.00 0.00 O ATOM 0 H SER A 4 -4.154 3.759 0.053 1.00 0.00 H new ATOM 0 HA SER A 4 -5.619 2.719 2.351 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.527 4.095 -0.214 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.435 3.948 1.278 1.00 0.00 H new ATOM 0 HG SER A 4 -6.424 6.029 1.067 1.00 0.00 H new ATOM 41 N ASP A 5 -5.253 1.019 -0.243 1.00 0.00 N ATOM 42 CA ASP A 5 -5.596 -0.175 -0.980 1.00 0.00 C ATOM 43 C ASP A 5 -4.657 -1.295 -0.602 1.00 0.00 C ATOM 44 O ASP A 5 -3.523 -1.346 -1.075 1.00 0.00 O ATOM 45 CB ASP A 5 -5.546 0.077 -2.489 1.00 0.00 C ATOM 46 CG ASP A 5 -5.799 -1.175 -3.306 1.00 0.00 C ATOM 47 OD1 ASP A 5 -6.926 -1.731 -3.243 1.00 0.00 O ATOM 48 OD2 ASP A 5 -4.906 -1.597 -4.068 1.00 0.00 O ATOM 0 H ASP A 5 -4.304 1.353 -0.414 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.616 -0.460 -0.723 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.288 0.831 -2.751 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.570 0.485 -2.752 1.00 0.00 H new ATOM 53 N PRO A 6 -5.099 -2.185 0.299 1.00 0.00 N ATOM 54 CA PRO A 6 -4.292 -3.310 0.773 1.00 0.00 C ATOM 55 C PRO A 6 -3.576 -4.123 -0.344 1.00 0.00 C ATOM 56 O PRO A 6 -2.396 -4.393 -0.199 1.00 0.00 O ATOM 57 CB PRO A 6 -5.268 -4.163 1.582 1.00 0.00 C ATOM 58 CG PRO A 6 -6.309 -3.202 2.034 1.00 0.00 C ATOM 59 CD PRO A 6 -6.421 -2.155 0.955 1.00 0.00 C ATOM 0 HA PRO A 6 -3.450 -2.950 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.699 -4.959 0.974 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.773 -4.640 2.428 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.263 -3.706 2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.032 -2.750 2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.222 -2.388 0.253 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.639 -1.172 1.372 1.00 0.00 H new ATOM 67 N PRO A 7 -4.264 -4.520 -1.483 1.00 0.00 N ATOM 68 CA PRO A 7 -3.608 -5.218 -2.595 1.00 0.00 C ATOM 69 C PRO A 7 -2.291 -4.574 -3.024 1.00 0.00 C ATOM 70 O PRO A 7 -1.269 -5.267 -3.135 1.00 0.00 O ATOM 71 CB PRO A 7 -4.624 -5.125 -3.719 1.00 0.00 C ATOM 72 CG PRO A 7 -5.921 -5.141 -3.022 1.00 0.00 C ATOM 73 CD PRO A 7 -5.712 -4.377 -1.752 1.00 0.00 C ATOM 0 HA PRO A 7 -3.338 -6.236 -2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.494 -4.213 -4.301 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.532 -5.961 -4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.698 -4.680 -3.632 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.241 -6.162 -2.816 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.996 -3.331 -1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.311 -4.784 -0.938 1.00 0.00 H new ATOM 81 N CYS A 8 -2.278 -3.266 -3.234 1.00 0.00 N ATOM 82 CA CYS A 8 -1.045 -2.653 -3.647 1.00 0.00 C ATOM 83 C CYS A 8 -0.181 -2.274 -2.451 1.00 0.00 C ATOM 84 O CYS A 8 1.013 -2.417 -2.503 1.00 0.00 O ATOM 85 CB CYS A 8 -1.236 -1.465 -4.619 1.00 0.00 C ATOM 86 SG CYS A 8 -1.943 0.069 -3.918 1.00 0.00 S ATOM 0 H CYS A 8 -3.076 -2.639 -3.129 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.512 -3.413 -4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.267 -1.224 -5.055 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.880 -1.794 -5.435 1.00 0.00 H new ATOM 91 N ARG A 9 -0.791 -1.869 -1.346 1.00 0.00 N ATOM 92 CA ARG A 9 -0.040 -1.422 -0.157 1.00 0.00 C ATOM 93 C ARG A 9 0.795 -2.555 0.407 1.00 0.00 C ATOM 94 O ARG A 9 1.899 -2.353 0.921 1.00 0.00 O ATOM 95 CB ARG A 9 -1.009 -0.915 0.884 1.00 0.00 C ATOM 96 CG ARG A 9 -0.386 0.018 1.913 1.00 0.00 C ATOM 97 CD ARG A 9 0.156 -0.710 3.131 1.00 0.00 C ATOM 98 NE ARG A 9 -0.926 -1.285 3.934 1.00 0.00 N ATOM 99 CZ ARG A 9 -0.939 -1.387 5.268 1.00 0.00 C ATOM 100 NH1 ARG A 9 0.084 -0.940 5.993 1.00 0.00 N ATOM 101 NH2 ARG A 9 -1.998 -1.911 5.870 1.00 0.00 N ATOM 0 H ARG A 9 -1.805 -1.837 -1.237 1.00 0.00 H new ATOM 0 HA ARG A 9 0.636 -0.617 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.824 -0.393 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.448 -1.768 1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.422 0.578 1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.133 0.744 2.234 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.835 -1.501 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.737 -0.019 3.742 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.741 -1.638 3.432 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.888 -0.515 5.532 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.063 -1.023 7.009 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.793 -2.232 5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.018 -1.993 6.886 1.00 0.00 H new ATOM 115 N ASN A 10 0.261 -3.728 0.300 1.00 0.00 N ATOM 116 CA ASN A 10 0.948 -4.975 0.693 1.00 0.00 C ATOM 117 C ASN A 10 2.226 -5.179 -0.123 1.00 0.00 C ATOM 118 O ASN A 10 3.157 -5.836 0.306 1.00 0.00 O ATOM 119 CB ASN A 10 -0.015 -6.179 0.551 1.00 0.00 C ATOM 120 CG ASN A 10 0.569 -7.573 0.833 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.127 -8.564 0.229 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.507 -7.688 1.733 1.00 0.00 N ATOM 0 H ASN A 10 -0.679 -3.879 -0.066 1.00 0.00 H new ATOM 0 HA ASN A 10 1.244 -4.897 1.739 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.857 -6.021 1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.414 -6.177 -0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.893 -8.606 1.953 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.854 -6.860 2.216 1.00 0.00 H new ATOM 129 N LYS A 11 2.275 -4.583 -1.266 1.00 0.00 N ATOM 130 CA LYS A 11 3.406 -4.668 -2.113 1.00 0.00 C ATOM 131 C LYS A 11 4.309 -3.471 -1.910 1.00 0.00 C ATOM 132 O LYS A 11 5.448 -3.459 -2.392 1.00 0.00 O ATOM 133 CB LYS A 11 2.939 -4.678 -3.552 1.00 0.00 C ATOM 134 CG LYS A 11 2.049 -5.853 -3.910 1.00 0.00 C ATOM 135 CD LYS A 11 1.628 -5.822 -5.368 1.00 0.00 C ATOM 136 CE LYS A 11 2.815 -5.995 -6.297 1.00 0.00 C ATOM 137 NZ LYS A 11 2.419 -5.975 -7.712 1.00 0.00 N ATOM 0 H LYS A 11 1.515 -4.015 -1.640 1.00 0.00 H new ATOM 0 HA LYS A 11 3.957 -5.579 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.398 -3.753 -3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.812 -4.686 -4.205 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.577 -6.784 -3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.162 -5.843 -3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.901 -6.613 -5.554 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.132 -4.876 -5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.538 -5.200 -6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.314 -6.938 -6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.261 -6.096 -8.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.749 -6.749 -7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.966 -5.065 -7.933 1.00 0.00 H new ATOM 151 N HIS A 12 3.838 -2.482 -1.169 1.00 0.00 N ATOM 152 CA HIS A 12 4.565 -1.215 -1.094 1.00 0.00 C ATOM 153 C HIS A 12 4.736 -0.683 0.329 1.00 0.00 C ATOM 154 O HIS A 12 3.969 0.183 0.775 1.00 0.00 O ATOM 155 CB HIS A 12 3.913 -0.123 -1.971 1.00 0.00 C ATOM 156 CG HIS A 12 3.838 -0.439 -3.430 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.820 -0.949 -4.133 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.869 -0.267 -4.325 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 3.195 -1.106 -5.456 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 4.443 -0.684 -5.521 1.00 0.00 N flip ATOM 0 H HIS A 12 2.978 -2.523 -0.622 1.00 0.00 H new ATOM 0 HA HIS A 12 5.558 -1.447 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.904 0.061 -1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.472 0.804 -1.845 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.905 -1.187 -3.751 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.847 0.133 -4.101 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.593 -1.493 -6.265 1.00 0.00 H new ATOM 168 N PRO A 13 5.733 -1.183 1.072 1.00 0.00 N ATOM 169 CA PRO A 13 6.018 -0.706 2.419 1.00 0.00 C ATOM 170 C PRO A 13 6.876 0.566 2.404 1.00 0.00 C ATOM 171 O PRO A 13 6.944 1.294 3.390 1.00 0.00 O ATOM 172 CB PRO A 13 6.803 -1.869 3.064 1.00 0.00 C ATOM 173 CG PRO A 13 6.871 -2.949 2.020 1.00 0.00 C ATOM 174 CD PRO A 13 6.628 -2.281 0.700 1.00 0.00 C ATOM 0 HA PRO A 13 5.108 -0.443 2.958 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.802 -1.549 3.361 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.302 -2.227 3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.844 -3.440 2.033 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.123 -3.719 2.209 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.552 -1.919 0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.167 -2.957 -0.020 1.00 0.00 H new ATOM 182 N ASP A 14 7.504 0.836 1.277 1.00 0.00 N ATOM 183 CA ASP A 14 8.396 1.992 1.149 1.00 0.00 C ATOM 184 C ASP A 14 7.644 3.201 0.612 1.00 0.00 C ATOM 185 O ASP A 14 8.043 4.348 0.821 1.00 0.00 O ATOM 186 CB ASP A 14 9.593 1.655 0.250 1.00 0.00 C ATOM 187 CG ASP A 14 10.552 2.807 0.073 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.331 3.096 1.003 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.555 3.440 -0.997 1.00 0.00 O ATOM 0 H ASP A 14 7.419 0.275 0.430 1.00 0.00 H new ATOM 0 HA ASP A 14 8.772 2.241 2.141 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.130 0.807 0.675 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.227 1.343 -0.728 1.00 0.00 H new ATOM 194 N LEU A 15 6.512 2.953 -0.012 1.00 0.00 N ATOM 195 CA LEU A 15 5.724 3.986 -0.564 1.00 0.00 C ATOM 196 C LEU A 15 4.776 4.502 0.513 1.00 0.00 C ATOM 197 O LEU A 15 4.347 5.662 0.490 1.00 0.00 O ATOM 198 CB LEU A 15 4.942 3.425 -1.740 1.00 0.00 C ATOM 199 CG LEU A 15 4.003 4.381 -2.428 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.760 5.534 -3.086 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.107 3.659 -3.419 1.00 0.00 C ATOM 0 H LEU A 15 6.128 2.017 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 15 6.348 4.809 -0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.652 3.051 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.365 2.569 -1.391 1.00 0.00 H new ATOM 0 HG LEU A 15 3.358 4.815 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.051 6.204 -3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.317 6.084 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.453 5.138 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.442 4.377 -3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.721 3.172 -4.176 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.515 2.909 -2.895 1.00 0.00 H new ATOM 213 N CYS A 16 4.468 3.650 1.457 1.00 0.00 N ATOM 214 CA CYS A 16 3.687 4.039 2.592 1.00 0.00 C ATOM 215 C CYS A 16 4.217 3.315 3.805 1.00 0.00 C ATOM 216 O CYS A 16 3.853 2.173 4.071 1.00 0.00 O ATOM 217 CB CYS A 16 2.200 3.747 2.393 1.00 0.00 C ATOM 218 SG CYS A 16 1.148 4.470 3.704 1.00 0.00 S ATOM 0 H CYS A 16 4.753 2.671 1.456 1.00 0.00 H new ATOM 0 HA CYS A 16 3.774 5.117 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.885 4.138 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.048 2.668 2.366 1.00 0.00 H new HETATM 223 N NH2 A 17 5.123 3.946 4.498 1.00 0.00 N TER 226 NH2 A 17