USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0309) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 1.849 0.417 1.896 1.00 0.00 N ATOM 91 CA ASP A 6 0.791 1.298 1.416 1.00 0.00 C ATOM 92 C ASP A 6 0.807 1.404 -0.104 1.00 0.00 C ATOM 93 O ASP A 6 -0.192 1.775 -0.721 1.00 0.00 O ATOM 94 CB ASP A 6 0.928 2.688 2.037 1.00 0.00 C ATOM 95 CG ASP A 6 0.395 2.744 3.455 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.431 1.702 4.144 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.057 3.829 3.877 1.00 0.00 O ATOM 0 HA ASP A 6 -0.163 0.865 1.719 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.978 2.982 2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.393 3.412 1.422 1.00 0.00 H new ATOM 102 N LYS A 7 1.943 1.074 -0.701 1.00 0.00 N ATOM 103 CA LYS A 7 2.088 1.131 -2.151 1.00 0.00 C ATOM 104 C LYS A 7 1.297 0.015 -2.822 1.00 0.00 C ATOM 105 O LYS A 7 0.954 0.102 -4.001 1.00 0.00 O ATOM 106 CB LYS A 7 3.563 1.042 -2.546 1.00 0.00 C ATOM 107 CG LYS A 7 4.369 2.272 -2.161 1.00 0.00 C ATOM 108 CD LYS A 7 5.858 1.969 -2.109 1.00 0.00 C ATOM 109 CE LYS A 7 6.394 1.573 -3.475 1.00 0.00 C ATOM 110 NZ LYS A 7 6.454 2.733 -4.406 1.00 0.00 N ATOM 0 H LYS A 7 2.779 0.764 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 7 1.690 2.087 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.005 0.165 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.634 0.893 -3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.184 3.069 -2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.037 2.636 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.396 2.845 -1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.042 1.164 -1.397 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.390 1.145 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.760 0.797 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.903 2.440 -5.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.490 3.073 -4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.011 3.497 -3.973 1.00 0.00 H new ATOM 124 N TRP A 8 1.006 -1.027 -2.058 1.00 0.00 N ATOM 125 CA TRP A 8 0.246 -2.163 -2.566 1.00 0.00 C ATOM 126 C TRP A 8 -1.258 -1.931 -2.418 1.00 0.00 C ATOM 127 O TRP A 8 -2.060 -2.829 -2.674 1.00 0.00 O ATOM 128 CB TRP A 8 0.653 -3.442 -1.831 1.00 0.00 C ATOM 129 CG TRP A 8 1.710 -4.227 -2.547 1.00 0.00 C ATOM 130 CD1 TRP A 8 1.629 -5.526 -2.960 1.00 0.00 C ATOM 131 CD2 TRP A 8 3.009 -3.763 -2.935 1.00 0.00 C ATOM 132 NE1 TRP A 8 2.797 -5.897 -3.581 1.00 0.00 N ATOM 133 CE2 TRP A 8 3.659 -4.833 -3.578 1.00 0.00 C ATOM 134 CE3 TRP A 8 3.685 -2.546 -2.802 1.00 0.00 C ATOM 135 CZ2 TRP A 8 4.952 -4.722 -4.085 1.00 0.00 C ATOM 136 CZ3 TRP A 8 4.967 -2.438 -3.306 1.00 0.00 C ATOM 137 CH2 TRP A 8 5.589 -3.520 -3.941 1.00 0.00 C ATOM 0 H TRP A 8 1.285 -1.111 -1.080 1.00 0.00 H new ATOM 0 HA TRP A 8 0.471 -2.272 -3.627 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.015 -3.182 -0.836 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.227 -4.071 -1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.772 -6.168 -2.819 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.991 -6.816 -3.980 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.214 -1.706 -2.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.434 -5.555 -4.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.499 -1.503 -3.208 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.592 -3.403 -4.325 1.00 0.00 H new ATOM 148 N ALA A 9 -1.636 -0.722 -2.005 1.00 0.00 N ATOM 149 CA ALA A 9 -3.041 -0.379 -1.827 1.00 0.00 C ATOM 150 C ALA A 9 -3.736 -0.149 -3.169 1.00 0.00 C ATOM 151 O ALA A 9 -4.953 0.024 -3.224 1.00 0.00 O ATOM 152 CB ALA A 9 -3.172 0.855 -0.948 1.00 0.00 C ATOM 0 H ALA A 9 -0.987 0.034 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.532 -1.221 -1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.226 1.102 -0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.727 0.656 0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.657 1.693 -1.418 1.00 0.00 H new ATOM 158 N SER A 10 -2.957 -0.143 -4.249 1.00 0.00 N ATOM 159 CA SER A 10 -3.504 0.072 -5.585 1.00 0.00 C ATOM 160 C SER A 10 -4.218 -1.174 -6.110 1.00 0.00 C ATOM 161 O SER A 10 -4.827 -1.143 -7.179 1.00 0.00 O ATOM 162 CB SER A 10 -2.389 0.477 -6.552 1.00 0.00 C ATOM 163 OG SER A 10 -1.409 -0.541 -6.654 1.00 0.00 O ATOM 0 H SER A 10 -1.947 -0.284 -4.224 1.00 0.00 H new ATOM 0 HA SER A 10 -4.237 0.876 -5.516 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.812 0.679 -7.536 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.924 1.401 -6.209 1.00 0.00 H new ATOM 0 HG SER A 10 -0.708 -0.259 -7.279 1.00 0.00 H new ATOM 169 N LEU A 11 -4.144 -2.269 -5.357 1.00 0.00 N ATOM 170 CA LEU A 11 -4.790 -3.516 -5.759 1.00 0.00 C ATOM 171 C LEU A 11 -6.242 -3.566 -5.289 1.00 0.00 C ATOM 172 O LEU A 11 -6.948 -4.546 -5.532 1.00 0.00 O ATOM 173 CB LEU A 11 -4.023 -4.718 -5.204 1.00 0.00 C ATOM 174 CG LEU A 11 -2.505 -4.551 -5.155 1.00 0.00 C ATOM 175 CD1 LEU A 11 -1.883 -5.586 -4.229 1.00 0.00 C ATOM 176 CD2 LEU A 11 -1.912 -4.658 -6.552 1.00 0.00 C ATOM 0 H LEU A 11 -3.645 -2.318 -4.469 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.781 -3.557 -6.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.383 -4.925 -4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.258 -5.592 -5.812 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.280 -3.560 -4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.802 -5.451 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.285 -5.462 -3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.117 -6.587 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.830 -4.537 -6.498 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.147 -5.635 -6.973 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.333 -3.879 -7.187 1.00 0.00 H new ATOM 188 N TRP A 12 -6.685 -2.509 -4.615 1.00 0.00 N ATOM 189 CA TRP A 12 -8.053 -2.441 -4.114 1.00 0.00 C ATOM 190 C TRP A 12 -8.948 -1.658 -5.071 1.00 0.00 C ATOM 191 O TRP A 12 -9.917 -1.024 -4.652 1.00 0.00 O ATOM 192 CB TRP A 12 -8.078 -1.797 -2.725 1.00 0.00 C ATOM 193 CG TRP A 12 -8.381 -2.769 -1.627 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.519 -2.828 -0.875 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.534 -3.824 -1.157 1.00 0.00 C ATOM 196 NE1 TRP A 12 -9.431 -3.854 0.034 1.00 0.00 N ATOM 197 CE2 TRP A 12 -8.222 -4.481 -0.120 1.00 0.00 C ATOM 198 CE3 TRP A 12 -6.261 -4.277 -1.513 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.679 -5.566 0.564 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -5.723 -5.354 -0.834 1.00 0.00 C ATOM 201 CH2 TRP A 12 -6.432 -5.988 0.194 1.00 0.00 C ATOM 0 H TRP A 12 -6.117 -1.689 -4.403 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.438 -3.458 -4.041 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.112 -1.330 -2.531 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.824 -1.003 -2.714 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.365 -2.165 -0.980 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.149 -4.108 0.713 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.707 -3.794 -2.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.223 -6.056 1.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.740 -5.713 -1.101 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.985 -6.828 0.705 1.00 0.00 H new ATOM 212 N ASN A 13 -8.620 -1.708 -6.359 1.00 0.00 N ATOM 213 CA ASN A 13 -9.397 -1.006 -7.373 1.00 0.00 C ATOM 214 C ASN A 13 -9.470 -1.819 -8.662 1.00 0.00 C ATOM 215 O ASN A 13 -10.346 -1.520 -9.500 1.00 0.00 O ATOM 216 CB ASN A 13 -8.783 0.367 -7.657 1.00 0.00 C ATOM 217 CG ASN A 13 -9.603 1.174 -8.644 1.00 0.00 C ATOM 218 OD1 ASN A 13 -9.125 1.529 -9.722 1.00 0.00 O ATOM 219 ND2 ASN A 13 -10.846 1.469 -8.280 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.650 -2.747 -8.822 1.00 0.00 O ATOM 0 H ASN A 13 -7.822 -2.227 -6.724 1.00 0.00 H new ATOM 0 HA ASN A 13 -10.409 -0.872 -6.991 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.694 0.922 -6.723 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.774 0.237 -8.048 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.445 2.010 -8.903 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.201 1.154 -7.377 1.00 0.00 H new