USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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 Set 1.1: A 6 GLN : amide:sc= -2.12 K(o=-3.6,f=-2.5) USER MOD Set 1.2: A 9 GLN : amide:sc= -1.46 K(o=-3.6,f=-2.1) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.14 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.415 K(o=-0.41,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ -157:sc= -0.915 (180deg=-1.9) USER MOD Single : A 16 SER OG : rot 119:sc= 0.932 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.965 4.857 1.587 1.00 0.00 N ATOM 2 CA GLY A 1 3.525 3.911 2.640 1.00 0.00 C ATOM 3 C GLY A 1 2.043 3.967 2.806 1.00 0.00 C ATOM 4 O GLY A 1 1.405 4.861 2.286 1.00 0.00 O ATOM 0 H1 GLY A 1 4.258 4.325 0.743 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.179 5.492 1.340 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.767 5.419 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.830 2.898 2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.012 4.156 3.584 1.00 0.00 H new ATOM 10 N GLU A 2 1.521 3.010 3.531 1.00 0.00 N ATOM 11 CA GLU A 2 0.045 2.919 3.792 1.00 0.00 C ATOM 12 C GLU A 2 -0.519 4.144 4.524 1.00 0.00 C ATOM 13 O GLU A 2 -1.702 4.415 4.453 1.00 0.00 O ATOM 14 CB GLU A 2 -0.213 1.643 4.621 1.00 0.00 C ATOM 15 CG GLU A 2 -0.357 0.418 3.685 1.00 0.00 C ATOM 16 CD GLU A 2 0.870 0.302 2.755 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.881 -0.170 3.248 1.00 0.00 O ATOM 18 OE2 GLU A 2 0.728 0.695 1.607 1.00 0.00 O ATOM 0 H GLU A 2 2.068 2.267 3.966 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.468 2.882 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.608 1.482 5.319 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.118 1.764 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.458 -0.491 4.278 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.265 0.513 3.089 1.00 0.00 H new ATOM 59 N LEU A 5 -0.891 6.433 1.769 1.00 0.00 N ATOM 60 CA LEU A 5 -1.875 5.721 0.904 1.00 0.00 C ATOM 61 C LEU A 5 -3.080 5.297 1.744 1.00 0.00 C ATOM 62 O LEU A 5 -3.721 4.316 1.438 1.00 0.00 O ATOM 63 CB LEU A 5 -1.171 4.490 0.289 1.00 0.00 C ATOM 64 CG LEU A 5 -0.079 4.936 -0.718 1.00 0.00 C ATOM 65 CD1 LEU A 5 0.935 3.785 -0.905 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.730 5.262 -2.081 1.00 0.00 C ATOM 0 HA LEU A 5 -2.232 6.372 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.722 3.888 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.903 3.859 -0.215 1.00 0.00 H new ATOM 0 HG LEU A 5 0.427 5.823 -0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.706 4.091 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.395 3.546 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.419 2.905 -1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.040 5.575 -2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.235 4.375 -2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.455 6.066 -1.955 1.00 0.00 H new ATOM 78 N GLN A 6 -3.345 6.051 2.780 1.00 0.00 N ATOM 79 CA GLN A 6 -4.493 5.771 3.708 1.00 0.00 C ATOM 80 C GLN A 6 -5.785 5.292 3.018 1.00 0.00 C ATOM 81 O GLN A 6 -6.477 4.437 3.535 1.00 0.00 O ATOM 82 CB GLN A 6 -4.769 7.064 4.508 1.00 0.00 C ATOM 83 CG GLN A 6 -5.518 6.748 5.825 1.00 0.00 C ATOM 84 CD GLN A 6 -4.620 6.013 6.840 1.00 0.00 C ATOM 85 OE1 GLN A 6 -5.089 5.540 7.855 1.00 0.00 O ATOM 86 NE2 GLN A 6 -3.338 5.887 6.625 1.00 0.00 N ATOM 0 H GLN A 6 -2.799 6.875 3.032 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.198 4.939 4.348 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.828 7.566 4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.361 7.751 3.904 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.880 7.676 6.267 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.393 6.136 5.606 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.922 6.276 5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.753 5.399 7.303 1.00 0.00 H new ATOM 112 N ASN A 8 -5.891 3.971 -0.098 1.00 0.00 N ATOM 113 CA ASN A 8 -5.481 2.723 -0.813 1.00 0.00 C ATOM 114 C ASN A 8 -4.811 1.723 0.144 1.00 0.00 C ATOM 115 O ASN A 8 -4.306 0.706 -0.294 1.00 0.00 O ATOM 116 CB ASN A 8 -4.503 3.106 -1.938 1.00 0.00 C ATOM 117 CG ASN A 8 -5.122 4.206 -2.808 1.00 0.00 C ATOM 118 OD1 ASN A 8 -5.673 3.952 -3.861 1.00 0.00 O ATOM 119 ND2 ASN A 8 -5.051 5.445 -2.400 1.00 0.00 N ATOM 0 HA ASN A 8 -6.368 2.241 -1.224 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.561 3.452 -1.512 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.275 2.232 -2.548 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.457 6.192 -2.964 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.590 5.666 -1.517 1.00 0.00 H new ATOM 126 N GLN A 9 -4.815 2.020 1.422 1.00 0.00 N ATOM 127 CA GLN A 9 -4.178 1.085 2.397 1.00 0.00 C ATOM 128 C GLN A 9 -5.031 -0.174 2.581 1.00 0.00 C ATOM 129 O GLN A 9 -4.621 -1.109 3.239 1.00 0.00 O ATOM 130 CB GLN A 9 -3.988 1.838 3.747 1.00 0.00 C ATOM 131 CG GLN A 9 -5.253 1.779 4.640 1.00 0.00 C ATOM 132 CD GLN A 9 -5.151 2.807 5.774 1.00 0.00 C ATOM 133 OE1 GLN A 9 -6.123 3.439 6.136 1.00 0.00 O ATOM 134 NE2 GLN A 9 -4.002 3.006 6.362 1.00 0.00 N ATOM 0 H GLN A 9 -5.228 2.860 1.827 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.208 0.761 2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.146 1.405 4.286 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.736 2.879 3.547 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.141 1.977 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.367 0.778 5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.180 2.480 6.066 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.927 3.687 7.118 1.00 0.00 H new ATOM 160 N LEU A 11 -6.747 -1.606 -0.286 1.00 0.00 N ATOM 161 CA LEU A 11 -6.540 -2.414 -1.525 1.00 0.00 C ATOM 162 C LEU A 11 -5.126 -3.009 -1.550 1.00 0.00 C ATOM 163 O LEU A 11 -4.867 -3.933 -2.297 1.00 0.00 O ATOM 164 CB LEU A 11 -6.801 -1.493 -2.763 1.00 0.00 C ATOM 165 CG LEU A 11 -5.591 -0.583 -3.141 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.568 -1.354 -4.024 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.119 0.637 -3.933 1.00 0.00 C ATOM 0 HA LEU A 11 -7.236 -3.252 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.056 -2.117 -3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.667 -0.863 -2.559 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.090 -0.266 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.735 -0.697 -4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.196 -2.221 -3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.056 -1.685 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.284 1.283 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.622 0.294 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.823 1.194 -3.316 1.00 0.00 H new ATOM 179 N ILE A 12 -4.250 -2.458 -0.742 1.00 0.00 N ATOM 180 CA ILE A 12 -2.847 -2.970 -0.682 1.00 0.00 C ATOM 181 C ILE A 12 -2.767 -3.972 0.488 1.00 0.00 C ATOM 182 O ILE A 12 -1.935 -4.857 0.496 1.00 0.00 O ATOM 183 CB ILE A 12 -1.888 -1.755 -0.476 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.426 -2.154 -0.825 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.939 -1.239 0.974 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.217 -2.115 -2.350 1.00 0.00 C ATOM 0 H ILE A 12 -4.449 -1.674 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.553 -3.479 -1.600 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.221 -0.959 -1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.271 -1.473 -0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.213 -3.154 -0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.260 -0.393 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.954 -0.922 1.212 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.639 -2.036 1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.810 -2.396 -2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.903 -2.814 -2.829 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.410 -1.107 -2.718 1.00 0.00 H new ATOM 198 N ARG A 13 -3.651 -3.787 1.441 1.00 0.00 N ATOM 199 CA ARG A 13 -3.710 -4.675 2.645 1.00 0.00 C ATOM 200 C ARG A 13 -4.071 -6.102 2.215 1.00 0.00 C ATOM 201 O ARG A 13 -3.523 -7.058 2.729 1.00 0.00 O ATOM 202 CB ARG A 13 -4.770 -4.086 3.623 1.00 0.00 C ATOM 203 CG ARG A 13 -5.289 -5.126 4.653 1.00 0.00 C ATOM 204 CD ARG A 13 -6.591 -5.804 4.144 1.00 0.00 C ATOM 205 NE ARG A 13 -7.722 -5.404 5.042 1.00 0.00 N ATOM 206 CZ ARG A 13 -8.495 -4.375 4.786 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.313 -3.642 3.721 1.00 0.00 N ATOM 208 NH2 ARG A 13 -9.454 -4.104 5.628 1.00 0.00 N ATOM 0 H ARG A 13 -4.348 -3.042 1.433 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.744 -4.720 3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.334 -3.241 4.156 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.612 -3.701 3.048 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.525 -5.883 4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.478 -4.636 5.608 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.798 -5.502 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.476 -6.888 4.140 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.898 -5.952 5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.559 -3.865 3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.924 -2.846 3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.585 -4.685 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.073 -3.311 5.458 1.00 0.00 H new ATOM 239 N LYS A 15 -3.297 -7.467 -0.379 1.00 0.00 N ATOM 240 CA LYS A 15 -2.104 -8.044 -1.069 1.00 0.00 C ATOM 241 C LYS A 15 -1.031 -8.296 -0.001 1.00 0.00 C ATOM 242 O LYS A 15 -0.847 -9.419 0.427 1.00 0.00 O ATOM 243 CB LYS A 15 -1.588 -7.040 -2.143 1.00 0.00 C ATOM 244 CG LYS A 15 -0.343 -7.604 -2.887 1.00 0.00 C ATOM 245 CD LYS A 15 -0.641 -8.960 -3.587 1.00 0.00 C ATOM 246 CE LYS A 15 -1.818 -8.832 -4.586 1.00 0.00 C ATOM 247 NZ LYS A 15 -3.101 -9.206 -3.924 1.00 0.00 N ATOM 0 HA LYS A 15 -2.354 -8.977 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.381 -6.832 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.333 -6.093 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.007 -6.880 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.474 -7.735 -2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.250 -9.303 -4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.878 -9.714 -2.837 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.878 -7.810 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.644 -9.476 -5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.793 -9.494 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.936 -9.996 -3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.471 -8.389 -3.397 1.00 0.00 H new ATOM 261 N SER A 16 -0.364 -7.236 0.389 1.00 0.00 N ATOM 262 CA SER A 16 0.718 -7.297 1.422 1.00 0.00 C ATOM 263 C SER A 16 1.711 -8.431 1.107 1.00 0.00 C ATOM 264 O SER A 16 1.912 -9.337 1.891 1.00 0.00 O ATOM 265 CB SER A 16 0.051 -7.505 2.805 1.00 0.00 C ATOM 266 OG SER A 16 -0.788 -6.367 2.950 1.00 0.00 O ATOM 0 H SER A 16 -0.532 -6.300 0.021 1.00 0.00 H new ATOM 0 HA SER A 16 1.287 -6.367 1.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.522 -8.432 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.792 -7.560 3.603 1.00 0.00 H new ATOM 0 HG SER A 16 -1.721 -6.656 3.027 1.00 0.00 H new