USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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+ -118:sc= 0.136 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.148 K(o=-0.15,f=-0.99) USER MOD Single : A 8 ASN : amide:sc= -2.79! C(o=-2.8!,f=-4.7!) USER MOD Single : A 9 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.41) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.083 12.927 -3.930 1.00 0.00 N ATOM 2 CA GLY A 1 -2.829 13.742 -2.719 1.00 0.00 C ATOM 3 C GLY A 1 -2.668 12.867 -1.519 1.00 0.00 C ATOM 4 O GLY A 1 -2.935 11.682 -1.576 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.314 13.074 -4.615 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.127 11.921 -3.669 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.987 13.213 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.931 14.343 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.655 14.436 -2.561 1.00 0.00 H new ATOM 10 N GLU A 2 -2.228 13.473 -0.442 1.00 0.00 N ATOM 11 CA GLU A 2 -2.019 12.715 0.831 1.00 0.00 C ATOM 12 C GLU A 2 -3.353 12.414 1.532 1.00 0.00 C ATOM 13 O GLU A 2 -3.413 11.564 2.400 1.00 0.00 O ATOM 14 CB GLU A 2 -1.107 13.557 1.748 1.00 0.00 C ATOM 15 CG GLU A 2 0.374 13.211 1.442 1.00 0.00 C ATOM 16 CD GLU A 2 1.241 14.479 1.497 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.156 15.235 0.541 1.00 0.00 O ATOM 18 OE2 GLU A 2 1.939 14.617 2.488 1.00 0.00 O ATOM 0 H GLU A 2 -2.003 14.467 -0.391 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.552 11.756 0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.287 14.620 1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.333 13.352 2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.740 12.480 2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.451 12.752 0.456 1.00 0.00 H new ATOM 59 N LEU A 5 -4.186 8.996 0.476 1.00 0.00 N ATOM 60 CA LEU A 5 -3.066 8.014 0.624 1.00 0.00 C ATOM 61 C LEU A 5 -3.431 6.897 1.616 1.00 0.00 C ATOM 62 O LEU A 5 -3.010 5.767 1.459 1.00 0.00 O ATOM 63 CB LEU A 5 -1.787 8.806 1.074 1.00 0.00 C ATOM 64 CG LEU A 5 -1.616 8.995 2.623 1.00 0.00 C ATOM 65 CD1 LEU A 5 -1.059 7.695 3.277 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.610 10.161 2.875 1.00 0.00 C ATOM 0 HA LEU A 5 -2.871 7.518 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.908 8.289 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.808 9.790 0.606 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.587 9.221 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.948 7.847 4.351 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.750 6.872 3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.089 7.456 2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.481 10.305 3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.351 9.916 2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.997 11.078 2.430 1.00 0.00 H new ATOM 78 N GLN A 6 -4.209 7.257 2.605 1.00 0.00 N ATOM 79 CA GLN A 6 -4.647 6.275 3.648 1.00 0.00 C ATOM 80 C GLN A 6 -5.779 5.378 3.130 1.00 0.00 C ATOM 81 O GLN A 6 -6.150 4.426 3.788 1.00 0.00 O ATOM 82 CB GLN A 6 -5.115 7.069 4.896 1.00 0.00 C ATOM 83 CG GLN A 6 -3.982 7.134 5.960 1.00 0.00 C ATOM 84 CD GLN A 6 -4.259 6.171 7.127 1.00 0.00 C ATOM 85 OE1 GLN A 6 -5.384 5.948 7.531 1.00 0.00 O ATOM 86 NE2 GLN A 6 -3.251 5.577 7.704 1.00 0.00 N ATOM 0 H GLN A 6 -4.565 8.203 2.737 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.812 5.623 3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.405 8.078 4.604 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.998 6.595 5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.029 6.882 5.496 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.893 8.152 6.339 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.301 5.753 7.378 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.413 4.937 8.481 1.00 0.00 H new ATOM 112 N ASN A 8 -5.561 3.986 0.094 1.00 0.00 N ATOM 113 CA ASN A 8 -4.878 2.989 -0.788 1.00 0.00 C ATOM 114 C ASN A 8 -4.067 1.974 0.037 1.00 0.00 C ATOM 115 O ASN A 8 -3.462 1.083 -0.524 1.00 0.00 O ATOM 116 CB ASN A 8 -3.957 3.760 -1.786 1.00 0.00 C ATOM 117 CG ASN A 8 -2.668 4.314 -1.146 1.00 0.00 C ATOM 118 OD1 ASN A 8 -1.953 3.642 -0.428 1.00 0.00 O ATOM 119 ND2 ASN A 8 -2.331 5.548 -1.388 1.00 0.00 N ATOM 0 HA ASN A 8 -5.627 2.421 -1.340 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.687 3.093 -2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.520 4.586 -2.220 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.481 5.934 -0.978 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.917 6.129 -1.988 1.00 0.00 H new ATOM 126 N GLN A 9 -4.064 2.132 1.340 1.00 0.00 N ATOM 127 CA GLN A 9 -3.300 1.177 2.207 1.00 0.00 C ATOM 128 C GLN A 9 -4.142 -0.080 2.482 1.00 0.00 C ATOM 129 O GLN A 9 -3.617 -1.128 2.804 1.00 0.00 O ATOM 130 CB GLN A 9 -2.937 1.891 3.537 1.00 0.00 C ATOM 131 CG GLN A 9 -4.199 2.199 4.390 1.00 0.00 C ATOM 132 CD GLN A 9 -4.409 1.109 5.450 1.00 0.00 C ATOM 133 OE1 GLN A 9 -5.322 0.311 5.368 1.00 0.00 O ATOM 134 NE2 GLN A 9 -3.586 1.042 6.461 1.00 0.00 N ATOM 0 H GLN A 9 -4.554 2.875 1.838 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.386 0.867 1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.254 1.265 4.111 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.410 2.820 3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.090 3.170 4.874 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.075 2.261 3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.817 1.708 6.538 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.712 0.324 7.174 1.00 0.00 H new ATOM 160 N LEU A 11 -6.067 -1.577 0.234 1.00 0.00 N ATOM 161 CA LEU A 11 -5.976 -2.503 -0.939 1.00 0.00 C ATOM 162 C LEU A 11 -4.759 -3.428 -0.775 1.00 0.00 C ATOM 163 O LEU A 11 -4.755 -4.535 -1.281 1.00 0.00 O ATOM 164 CB LEU A 11 -5.875 -1.645 -2.246 1.00 0.00 C ATOM 165 CG LEU A 11 -4.448 -1.069 -2.515 1.00 0.00 C ATOM 166 CD1 LEU A 11 -3.629 -2.033 -3.411 1.00 0.00 C ATOM 167 CD2 LEU A 11 -4.584 0.282 -3.261 1.00 0.00 C ATOM 0 HA LEU A 11 -6.863 -3.133 -1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.175 -2.258 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.584 -0.819 -2.183 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.939 -0.941 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.638 -1.613 -3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.531 -2.998 -2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.140 -2.167 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.593 0.693 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.102 0.125 -4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.153 0.981 -2.648 1.00 0.00 H new ATOM 179 N ILE A 12 -3.763 -2.944 -0.068 1.00 0.00 N ATOM 180 CA ILE A 12 -2.527 -3.757 0.162 1.00 0.00 C ATOM 181 C ILE A 12 -2.890 -5.025 0.956 1.00 0.00 C ATOM 182 O ILE A 12 -2.319 -6.075 0.730 1.00 0.00 O ATOM 183 CB ILE A 12 -1.491 -2.905 0.957 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.164 -1.565 0.227 1.00 0.00 C ATOM 185 CG2 ILE A 12 -0.193 -3.723 1.196 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.543 -1.802 -1.167 1.00 0.00 C ATOM 0 H ILE A 12 -3.754 -2.018 0.360 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.092 -4.048 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.936 -2.654 1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.076 -0.977 0.122 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.475 -0.979 0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.522 -3.117 1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.429 -4.621 1.767 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.240 -4.006 0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.331 -0.843 -1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.383 -2.367 -1.061 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.242 -2.364 -1.786 1.00 0.00 H new ATOM 198 N ARG A 13 -3.831 -4.891 1.862 1.00 0.00 N ATOM 199 CA ARG A 13 -4.264 -6.064 2.691 1.00 0.00 C ATOM 200 C ARG A 13 -4.925 -7.137 1.809 1.00 0.00 C ATOM 201 O ARG A 13 -4.915 -8.305 2.145 1.00 0.00 O ATOM 202 CB ARG A 13 -5.269 -5.591 3.775 1.00 0.00 C ATOM 203 CG ARG A 13 -5.580 -6.760 4.769 1.00 0.00 C ATOM 204 CD ARG A 13 -5.548 -6.268 6.228 1.00 0.00 C ATOM 205 NE ARG A 13 -5.620 -7.449 7.157 1.00 0.00 N ATOM 206 CZ ARG A 13 -6.299 -7.429 8.286 1.00 0.00 C ATOM 207 NH1 ARG A 13 -6.970 -6.367 8.645 1.00 0.00 N ATOM 208 NH2 ARG A 13 -6.283 -8.502 9.037 1.00 0.00 N ATOM 0 H ARG A 13 -4.319 -4.018 2.064 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.385 -6.498 3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.856 -4.741 4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.191 -5.250 3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.560 -7.181 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.851 -7.559 4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.635 -5.702 6.412 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.384 -5.594 6.414 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.122 -8.302 6.902 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.973 -5.540 8.049 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.491 -6.365 9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.754 -9.323 8.742 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.799 -8.517 9.917 1.00 0.00 H new ATOM 239 N LYS A 15 -3.916 -7.902 -1.125 1.00 0.00 N ATOM 240 CA LYS A 15 -2.817 -8.560 -1.896 1.00 0.00 C ATOM 241 C LYS A 15 -2.326 -9.843 -1.200 1.00 0.00 C ATOM 242 O LYS A 15 -2.548 -10.922 -1.712 1.00 0.00 O ATOM 243 CB LYS A 15 -1.657 -7.546 -2.046 1.00 0.00 C ATOM 244 CG LYS A 15 -0.530 -8.114 -2.960 1.00 0.00 C ATOM 245 CD LYS A 15 0.763 -8.384 -2.145 1.00 0.00 C ATOM 246 CE LYS A 15 1.385 -7.055 -1.658 1.00 0.00 C ATOM 247 NZ LYS A 15 2.849 -7.228 -1.434 1.00 0.00 N ATOM 0 HA LYS A 15 -3.192 -8.855 -2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.036 -6.615 -2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.248 -7.309 -1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.868 -9.038 -3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.317 -7.408 -3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.534 -9.020 -1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.482 -8.924 -2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.212 -6.271 -2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.903 -6.735 -0.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.259 -6.330 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.006 -7.962 -0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.305 -7.513 -2.324 1.00 0.00 H new ATOM 261 N SER A 16 -1.686 -9.668 -0.066 1.00 0.00 N ATOM 262 CA SER A 16 -1.130 -10.800 0.754 1.00 0.00 C ATOM 263 C SER A 16 -0.146 -11.654 -0.075 1.00 0.00 C ATOM 264 O SER A 16 1.052 -11.475 0.020 1.00 0.00 O ATOM 265 CB SER A 16 -2.322 -11.667 1.286 1.00 0.00 C ATOM 266 OG SER A 16 -1.728 -12.837 1.834 1.00 0.00 O ATOM 0 H SER A 16 -1.519 -8.748 0.342 1.00 0.00 H new ATOM 0 HA SER A 16 -0.569 -10.398 1.598 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.893 -11.127 2.041 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.014 -11.918 0.482 1.00 0.00 H new ATOM 0 HG SER A 16 -2.428 -13.424 2.188 1.00 0.00 H new