USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.442 -7.789 -0.041 1.00 0.00 N ATOM 57 CA GLU A 4 -7.029 -8.146 -0.046 1.00 0.00 C ATOM 58 C GLU A 4 -6.258 -7.303 -1.058 1.00 0.00 C ATOM 59 O GLU A 4 -5.104 -6.941 -0.829 1.00 0.00 O ATOM 60 CB GLU A 4 -6.858 -9.634 -0.362 1.00 0.00 C ATOM 61 CG GLU A 4 -5.966 -10.367 0.627 1.00 0.00 C ATOM 62 CD GLU A 4 -6.695 -10.739 1.903 1.00 0.00 C ATOM 63 OE1 GLU A 4 -7.191 -9.822 2.592 1.00 0.00 O ATOM 64 OE2 GLU A 4 -6.770 -11.946 2.214 1.00 0.00 O ATOM 0 HA GLU A 4 -6.625 -7.946 0.946 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.839 -10.109 -0.375 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.439 -9.739 -1.363 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.576 -11.271 0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.109 -9.740 0.872 1.00 0.00 H new ATOM 71 N GLN A 5 -6.905 -6.993 -2.177 1.00 0.00 N ATOM 72 CA GLN A 5 -6.281 -6.191 -3.222 1.00 0.00 C ATOM 73 C GLN A 5 -6.250 -4.717 -2.833 1.00 0.00 C ATOM 74 O GLN A 5 -5.305 -3.998 -3.159 1.00 0.00 O ATOM 75 CB GLN A 5 -7.031 -6.365 -4.545 1.00 0.00 C ATOM 76 CG GLN A 5 -6.972 -7.779 -5.098 1.00 0.00 C ATOM 77 CD GLN A 5 -7.579 -7.888 -6.483 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.137 -6.924 -7.007 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.473 -9.068 -7.085 1.00 0.00 N ATOM 0 H GLN A 5 -7.860 -7.285 -2.383 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.255 -6.537 -3.345 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.074 -6.084 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.614 -5.678 -5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.934 -8.109 -5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.497 -8.452 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.002 -9.840 -6.614 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.863 -9.201 -8.018 1.00 0.00 H new ATOM 88 N ARG A 6 -7.290 -4.272 -2.134 1.00 0.00 N ATOM 89 CA ARG A 6 -7.381 -2.883 -1.701 1.00 0.00 C ATOM 90 C ARG A 6 -6.264 -2.550 -0.719 1.00 0.00 C ATOM 91 O ARG A 6 -5.651 -1.485 -0.796 1.00 0.00 O ATOM 92 CB ARG A 6 -8.740 -2.619 -1.055 1.00 0.00 C ATOM 93 CG ARG A 6 -9.252 -1.204 -1.274 1.00 0.00 C ATOM 94 CD ARG A 6 -10.209 -0.780 -0.172 1.00 0.00 C ATOM 95 NE ARG A 6 -9.501 -0.281 1.005 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.108 0.217 2.080 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.433 0.283 2.130 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.390 0.649 3.107 1.00 0.00 N ATOM 0 H ARG A 6 -8.081 -4.853 -1.856 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.274 -2.244 -2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.467 -3.326 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.667 -2.809 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.410 -0.513 -1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.757 -1.144 -2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.876 -0.005 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.833 -1.627 0.112 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.482 -0.316 1.003 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.990 -0.049 1.343 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.894 0.665 2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.372 0.600 3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.856 1.030 3.930 1.00 0.00 H new ATOM 112 N ALA A 7 -6.006 -3.469 0.202 1.00 0.00 N ATOM 113 CA ALA A 7 -4.962 -3.281 1.202 1.00 0.00 C ATOM 114 C ALA A 7 -3.606 -3.053 0.542 1.00 0.00 C ATOM 115 O ALA A 7 -2.734 -2.390 1.104 1.00 0.00 O ATOM 116 CB ALA A 7 -4.901 -4.482 2.133 1.00 0.00 C ATOM 0 H ALA A 7 -6.507 -4.355 0.278 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.208 -2.394 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.117 -4.328 2.875 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.860 -4.600 2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.682 -5.380 1.555 1.00 0.00 H new ATOM 122 N ILE A 8 -3.437 -3.604 -0.656 1.00 0.00 N ATOM 123 CA ILE A 8 -2.189 -3.461 -1.395 1.00 0.00 C ATOM 124 C ILE A 8 -2.047 -2.056 -1.966 1.00 0.00 C ATOM 125 O ILE A 8 -1.061 -1.364 -1.708 1.00 0.00 O ATOM 126 CB ILE A 8 -2.101 -4.483 -2.546 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.360 -5.896 -2.021 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.744 -4.404 -3.229 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.766 -6.876 -3.100 1.00 0.00 C ATOM 0 H ILE A 8 -4.150 -4.154 -1.135 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.379 -3.646 -0.690 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.867 -4.242 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.459 -6.263 -1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.143 -5.856 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.701 -5.133 -4.038 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.598 -3.403 -3.634 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.041 -4.620 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.933 -7.857 -2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.684 -6.532 -3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.974 -6.945 -3.845 1.00 0.00 H new ATOM 141 N ARG A 9 -3.038 -1.643 -2.745 1.00 0.00 N ATOM 142 CA ARG A 9 -3.035 -0.320 -3.364 1.00 0.00 C ATOM 143 C ARG A 9 -2.768 0.773 -2.332 1.00 0.00 C ATOM 144 O ARG A 9 -2.113 1.772 -2.626 1.00 0.00 O ATOM 145 CB ARG A 9 -4.370 -0.061 -4.065 1.00 0.00 C ATOM 146 CG ARG A 9 -4.365 -0.433 -5.538 1.00 0.00 C ATOM 147 CD ARG A 9 -5.174 0.554 -6.366 1.00 0.00 C ATOM 148 NE ARG A 9 -6.612 0.360 -6.198 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.535 1.036 -6.880 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.174 1.949 -7.774 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.822 0.799 -6.668 1.00 0.00 N ATOM 0 H ARG A 9 -3.859 -2.207 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.232 -0.296 -4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.152 -0.626 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.624 0.994 -3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.339 -0.461 -5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.775 -1.435 -5.662 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.909 1.571 -6.078 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.914 0.443 -7.419 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.927 -0.333 -5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.185 2.136 -7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.885 2.464 -8.293 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.105 0.099 -5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.529 1.317 -7.190 1.00 0.00 H new ATOM 165 N LEU A 10 -3.282 0.577 -1.122 1.00 0.00 N ATOM 166 CA LEU A 10 -3.098 1.548 -0.049 1.00 0.00 C ATOM 167 C LEU A 10 -1.801 1.286 0.710 1.00 0.00 C ATOM 168 O LEU A 10 -1.198 2.206 1.263 1.00 0.00 O ATOM 169 CB LEU A 10 -4.286 1.507 0.915 1.00 0.00 C ATOM 170 CG LEU A 10 -4.508 0.167 1.615 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.715 0.103 2.911 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.991 -0.052 1.884 1.00 0.00 C ATOM 0 H LEU A 10 -3.828 -0.244 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.038 2.539 -0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.145 2.276 1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.190 1.765 0.364 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.155 -0.628 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.886 -0.859 3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.653 0.216 2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.037 0.906 3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.133 -1.011 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.367 0.748 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.536 -0.050 0.940 1.00 0.00 H new ATOM 184 N ALA A 11 -1.376 0.026 0.735 1.00 0.00 N ATOM 185 CA ALA A 11 -0.151 -0.352 1.426 1.00 0.00 C ATOM 186 C ALA A 11 1.079 0.124 0.661 1.00 0.00 C ATOM 187 O ALA A 11 2.113 0.429 1.257 1.00 0.00 O ATOM 188 CB ALA A 11 -0.100 -1.860 1.623 1.00 0.00 C ATOM 0 H ALA A 11 -1.863 -0.749 0.284 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.150 0.132 2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.821 -2.128 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.956 -2.178 2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.128 -2.355 0.652 1.00 0.00 H new