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=-1) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.607 -7.783 -0.021 1.00 0.00 N ATOM 57 CA GLU A 4 -7.162 -7.893 0.144 1.00 0.00 C ATOM 58 C GLU A 4 -6.428 -7.012 -0.862 1.00 0.00 C ATOM 59 O GLU A 4 -5.372 -6.456 -0.561 1.00 0.00 O ATOM 60 CB GLU A 4 -6.720 -9.349 -0.019 1.00 0.00 C ATOM 61 CG GLU A 4 -5.568 -9.740 0.895 1.00 0.00 C ATOM 62 CD GLU A 4 -5.988 -10.709 1.982 1.00 0.00 C ATOM 63 OE1 GLU A 4 -7.042 -10.477 2.611 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.263 -11.701 2.205 1.00 0.00 O ATOM 0 HA GLU A 4 -6.910 -7.552 1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.569 -10.003 0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.425 -9.517 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.774 -10.190 0.300 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.153 -8.843 1.354 1.00 0.00 H new ATOM 71 N GLN A 5 -6.996 -6.887 -2.057 1.00 0.00 N ATOM 72 CA GLN A 5 -6.395 -6.071 -3.106 1.00 0.00 C ATOM 73 C GLN A 5 -6.292 -4.615 -2.667 1.00 0.00 C ATOM 74 O GLN A 5 -5.374 -3.899 -3.066 1.00 0.00 O ATOM 75 CB GLN A 5 -7.217 -6.171 -4.393 1.00 0.00 C ATOM 76 CG GLN A 5 -7.265 -7.574 -4.976 1.00 0.00 C ATOM 77 CD GLN A 5 -7.831 -7.600 -6.383 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.263 -6.576 -6.911 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.830 -8.777 -6.999 1.00 0.00 N ATOM 0 H GLN A 5 -7.870 -7.340 -2.323 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.390 -6.448 -3.296 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.234 -5.835 -4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.798 -5.492 -5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.260 -7.995 -4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.872 -8.211 -4.332 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.462 -9.601 -6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.197 -8.857 -7.947 1.00 0.00 H new ATOM 88 N ARG A 6 -7.240 -4.183 -1.841 1.00 0.00 N ATOM 89 CA ARG A 6 -7.256 -2.812 -1.344 1.00 0.00 C ATOM 90 C ARG A 6 -6.037 -2.538 -0.473 1.00 0.00 C ATOM 91 O ARG A 6 -5.390 -1.498 -0.601 1.00 0.00 O ATOM 92 CB ARG A 6 -8.536 -2.556 -0.547 1.00 0.00 C ATOM 93 CG ARG A 6 -9.023 -1.118 -0.619 1.00 0.00 C ATOM 94 CD ARG A 6 -9.957 -0.791 0.536 1.00 0.00 C ATOM 95 NE ARG A 6 -9.241 -0.682 1.804 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.808 -0.859 2.997 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.100 -1.147 3.091 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.079 -0.746 4.098 1.00 0.00 N ATOM 0 H ARG A 6 -8.007 -4.763 -1.502 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.227 -2.138 -2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.322 -3.215 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.363 -2.820 0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.169 -0.441 -0.601 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.540 -0.954 -1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.474 0.146 0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.720 -1.565 0.616 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.247 -0.457 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.666 -1.234 2.247 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.527 -1.281 4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.086 -0.524 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.511 -0.881 5.012 1.00 0.00 H new ATOM 112 N ALA A 7 -5.730 -3.480 0.409 1.00 0.00 N ATOM 113 CA ALA A 7 -4.587 -3.347 1.304 1.00 0.00 C ATOM 114 C ALA A 7 -3.295 -3.140 0.517 1.00 0.00 C ATOM 115 O ALA A 7 -2.338 -2.552 1.020 1.00 0.00 O ATOM 116 CB ALA A 7 -4.472 -4.574 2.197 1.00 0.00 C ATOM 0 H ALA A 7 -6.257 -4.346 0.524 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.746 -2.469 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.614 -4.462 2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.380 -4.678 2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.339 -5.462 1.579 1.00 0.00 H new ATOM 122 N ILE A 8 -3.275 -3.630 -0.717 1.00 0.00 N ATOM 123 CA ILE A 8 -2.103 -3.504 -1.573 1.00 0.00 C ATOM 124 C ILE A 8 -1.984 -2.098 -2.149 1.00 0.00 C ATOM 125 O ILE A 8 -0.973 -1.421 -1.963 1.00 0.00 O ATOM 126 CB ILE A 8 -2.143 -4.520 -2.730 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.407 -5.927 -2.191 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.841 -4.483 -3.516 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.943 -6.884 -3.234 1.00 0.00 C ATOM 0 H ILE A 8 -4.060 -4.119 -1.147 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.234 -3.708 -0.948 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.956 -4.249 -3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.481 -6.330 -1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.118 -5.864 -1.368 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.886 -5.207 -4.330 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.692 -3.484 -3.927 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.010 -4.731 -2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.107 -7.862 -2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.886 -6.504 -3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.223 -6.977 -4.047 1.00 0.00 H new ATOM 141 N ARG A 9 -3.023 -1.666 -2.853 1.00 0.00 N ATOM 142 CA ARG A 9 -3.038 -0.344 -3.464 1.00 0.00 C ATOM 143 C ARG A 9 -2.851 0.752 -2.417 1.00 0.00 C ATOM 144 O ARG A 9 -2.337 1.829 -2.720 1.00 0.00 O ATOM 145 CB ARG A 9 -4.348 -0.129 -4.219 1.00 0.00 C ATOM 146 CG ARG A 9 -5.589 -0.316 -3.361 1.00 0.00 C ATOM 147 CD ARG A 9 -6.855 -0.326 -4.204 1.00 0.00 C ATOM 148 NE ARG A 9 -7.585 0.936 -4.113 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.332 2.000 -4.874 1.00 0.00 C ATOM 150 NH1 ARG A 9 -6.369 1.962 -5.787 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.047 3.106 -4.723 1.00 0.00 N ATOM 0 H ARG A 9 -3.868 -2.214 -3.015 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.205 -0.287 -4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.355 0.878 -4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.390 -0.823 -5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.512 -1.252 -2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.647 0.486 -2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.596 -0.520 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.500 -1.142 -3.879 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.334 1.007 -3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.816 1.114 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.182 2.781 -6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.790 3.142 -4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.854 3.921 -5.305 1.00 0.00 H new ATOM 165 N LEU A 10 -3.268 0.473 -1.186 1.00 0.00 N ATOM 166 CA LEU A 10 -3.143 1.440 -0.101 1.00 0.00 C ATOM 167 C LEU A 10 -1.841 1.235 0.669 1.00 0.00 C ATOM 168 O LEU A 10 -1.321 2.168 1.283 1.00 0.00 O ATOM 169 CB LEU A 10 -4.337 1.333 0.850 1.00 0.00 C ATOM 170 CG LEU A 10 -4.401 0.046 1.675 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.498 0.146 2.893 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.834 -0.243 2.096 1.00 0.00 C ATOM 0 H LEU A 10 -3.695 -0.413 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.128 2.437 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.314 2.182 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.254 1.417 0.267 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.049 -0.779 1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.557 -0.779 3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.469 0.308 2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.819 0.981 3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.863 -1.162 2.682 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.210 0.584 2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.457 -0.359 1.209 1.00 0.00 H new ATOM 184 N ALA A 11 -1.321 0.012 0.636 1.00 0.00 N ATOM 185 CA ALA A 11 -0.081 -0.310 1.335 1.00 0.00 C ATOM 186 C ALA A 11 1.063 0.586 0.875 1.00 0.00 C ATOM 187 O ALA A 11 1.963 0.909 1.651 1.00 0.00 O ATOM 188 CB ALA A 11 0.278 -1.773 1.122 1.00 0.00 C ATOM 0 H ALA A 11 -1.738 -0.772 0.134 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.239 -0.133 2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.205 -2.001 1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.523 -2.404 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.409 -1.964 0.057 1.00 0.00 H new