USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0956 X(o=-0.096,f=0) USER MOD Single : A 14 SER OG : rot 75:sc= 0.121 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -12.086 3.036 0.057 1.00 0.00 N ATOM 75 CA LYS A 6 -10.978 2.158 0.521 1.00 0.00 C ATOM 76 C LYS A 6 -11.555 0.924 1.209 1.00 0.00 C ATOM 77 O LYS A 6 -11.325 0.691 2.380 1.00 0.00 O ATOM 78 CB LYS A 6 -10.095 2.927 1.506 1.00 0.00 C ATOM 79 CG LYS A 6 -9.633 4.236 0.864 1.00 0.00 C ATOM 80 CD LYS A 6 -8.696 3.928 -0.306 1.00 0.00 C ATOM 81 CE LYS A 6 -7.243 4.104 0.141 1.00 0.00 C ATOM 82 NZ LYS A 6 -6.462 3.163 -0.710 1.00 0.00 N ATOM 0 HA LYS A 6 -10.381 1.847 -0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.649 3.135 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.232 2.322 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.494 4.805 0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.120 4.854 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.858 2.909 -0.657 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.913 4.592 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.909 5.132 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.124 3.871 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.454 3.226 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.798 2.191 -0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.589 3.414 -1.711 1.00 0.00 H new ATOM 96 N GLU A 7 -12.296 0.124 0.493 1.00 0.00 N ATOM 97 CA GLU A 7 -12.872 -1.099 1.115 1.00 0.00 C ATOM 98 C GLU A 7 -11.923 -2.267 0.877 1.00 0.00 C ATOM 99 O GLU A 7 -12.327 -3.408 0.775 1.00 0.00 O ATOM 100 CB GLU A 7 -14.236 -1.408 0.495 1.00 0.00 C ATOM 101 CG GLU A 7 -14.980 -2.409 1.379 1.00 0.00 C ATOM 102 CD GLU A 7 -16.487 -2.261 1.159 1.00 0.00 C ATOM 103 OE1 GLU A 7 -16.932 -2.527 0.055 1.00 0.00 O ATOM 104 OE2 GLU A 7 -17.169 -1.884 2.097 1.00 0.00 O ATOM 0 H GLU A 7 -12.526 0.264 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.001 -0.939 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -14.818 -0.492 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.108 -1.816 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.665 -3.425 1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.736 -2.237 2.427 1.00 0.00 H new ATOM 111 N ASN A 8 -10.658 -1.980 0.796 1.00 0.00 N ATOM 112 CA ASN A 8 -9.655 -3.057 0.571 1.00 0.00 C ATOM 113 C ASN A 8 -8.462 -2.822 1.497 1.00 0.00 C ATOM 114 O ASN A 8 -7.321 -2.996 1.117 1.00 0.00 O ATOM 115 CB ASN A 8 -9.189 -3.025 -0.887 1.00 0.00 C ATOM 116 CG ASN A 8 -8.954 -4.453 -1.382 1.00 0.00 C ATOM 117 OD1 ASN A 8 -7.845 -4.813 -1.726 1.00 0.00 O ATOM 118 ND2 ASN A 8 -9.957 -5.287 -1.435 1.00 0.00 N ATOM 0 H ASN A 8 -10.271 -1.040 0.876 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.100 -4.029 0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.938 -2.533 -1.508 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.271 -2.444 -0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.810 -6.241 -1.765 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.887 -4.985 -1.146 1.00 0.00 H new ATOM 125 N ILE A 9 -8.723 -2.419 2.708 1.00 0.00 N ATOM 126 CA ILE A 9 -7.615 -2.157 3.666 1.00 0.00 C ATOM 127 C ILE A 9 -6.867 -3.456 3.978 1.00 0.00 C ATOM 128 O ILE A 9 -6.068 -3.924 3.191 1.00 0.00 O ATOM 129 CB ILE A 9 -8.201 -1.563 4.945 1.00 0.00 C ATOM 130 CG1 ILE A 9 -8.925 -0.258 4.602 1.00 0.00 C ATOM 131 CG2 ILE A 9 -7.077 -1.288 5.945 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.900 0.844 4.330 1.00 0.00 C ATOM 0 H ILE A 9 -9.660 -2.259 3.077 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.907 -1.454 3.226 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.906 -2.265 5.390 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.559 -0.402 3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.578 0.034 5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.497 -0.864 6.857 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.564 -2.220 6.181 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.368 -0.583 5.511 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.419 1.771 4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.284 0.995 5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.266 0.552 3.493 1.00 0.00 H new ATOM 144 N ILE A 10 -7.113 -4.042 5.116 1.00 0.00 N ATOM 145 CA ILE A 10 -6.413 -5.302 5.471 1.00 0.00 C ATOM 146 C ILE A 10 -4.899 -5.076 5.418 1.00 0.00 C ATOM 147 O ILE A 10 -4.429 -4.071 4.924 1.00 0.00 O ATOM 148 CB ILE A 10 -6.811 -6.379 4.468 1.00 0.00 C ATOM 149 CG1 ILE A 10 -8.279 -6.750 4.684 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.934 -7.618 4.663 1.00 0.00 C ATOM 151 CD1 ILE A 10 -9.170 -5.619 4.166 1.00 0.00 C ATOM 0 H ILE A 10 -7.771 -3.700 5.816 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.689 -5.615 6.478 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.674 -6.001 3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.511 -7.679 4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.470 -6.922 5.743 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.222 -8.385 3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.888 -7.351 4.509 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.066 -8.002 5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.217 -5.881 4.319 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.943 -4.700 4.707 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.985 -5.468 3.102 1.00 0.00 H new ATOM 163 N PHE A 11 -4.134 -6.004 5.925 1.00 0.00 N ATOM 164 CA PHE A 11 -2.662 -5.861 5.914 1.00 0.00 C ATOM 165 C PHE A 11 -2.129 -6.188 4.519 1.00 0.00 C ATOM 166 O PHE A 11 -1.229 -6.988 4.357 1.00 0.00 O ATOM 167 CB PHE A 11 -2.077 -6.842 6.924 1.00 0.00 C ATOM 168 CG PHE A 11 -2.925 -6.860 8.173 1.00 0.00 C ATOM 169 CD1 PHE A 11 -3.239 -5.662 8.827 1.00 0.00 C ATOM 170 CD2 PHE A 11 -3.392 -8.079 8.684 1.00 0.00 C ATOM 171 CE1 PHE A 11 -4.020 -5.683 9.990 1.00 0.00 C ATOM 172 CE2 PHE A 11 -4.172 -8.098 9.845 1.00 0.00 C ATOM 173 CZ PHE A 11 -4.486 -6.901 10.499 1.00 0.00 C ATOM 0 H PHE A 11 -4.477 -6.865 6.351 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.381 -4.840 6.174 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.032 -7.841 6.490 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.055 -6.556 7.172 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.879 -4.722 8.435 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.150 -9.004 8.181 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.263 -4.759 10.494 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.532 -9.037 10.237 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.087 -6.917 11.396 1.00 0.00 H new ATOM 183 N GLY A 12 -2.679 -5.576 3.512 1.00 0.00 N ATOM 184 CA GLY A 12 -2.211 -5.846 2.126 1.00 0.00 C ATOM 185 C GLY A 12 -0.742 -5.462 1.995 1.00 0.00 C ATOM 186 O GLY A 12 0.148 -6.260 2.213 1.00 0.00 O ATOM 0 H GLY A 12 -3.436 -4.897 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.344 -6.901 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.810 -5.279 1.413 1.00 0.00 H new ATOM 190 N VAL A 13 -0.488 -4.244 1.627 1.00 0.00 N ATOM 191 CA VAL A 13 0.918 -3.786 1.462 1.00 0.00 C ATOM 192 C VAL A 13 1.163 -2.534 2.308 1.00 0.00 C ATOM 193 O VAL A 13 2.139 -1.828 2.146 1.00 0.00 O ATOM 194 CB VAL A 13 1.162 -3.524 -0.038 1.00 0.00 C ATOM 195 CG1 VAL A 13 1.550 -2.064 -0.305 1.00 0.00 C ATOM 196 CG2 VAL A 13 2.276 -4.442 -0.521 1.00 0.00 C ATOM 0 H VAL A 13 -1.198 -3.538 1.431 1.00 0.00 H new ATOM 0 HA VAL A 13 1.619 -4.546 1.808 1.00 0.00 H new ATOM 0 HB VAL A 13 0.236 -3.724 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.713 -1.920 -1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.748 -1.407 0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.465 -1.826 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.458 -4.266 -1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.186 -4.237 0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.982 -5.481 -0.371 1.00 0.00 H new ATOM 206 N SER A 14 0.282 -2.267 3.209 1.00 0.00 N ATOM 207 CA SER A 14 0.431 -1.070 4.081 1.00 0.00 C ATOM 208 C SER A 14 1.387 -1.377 5.235 1.00 0.00 C ATOM 209 O SER A 14 0.974 -1.776 6.306 1.00 0.00 O ATOM 210 CB SER A 14 -0.937 -0.687 4.642 1.00 0.00 C ATOM 211 OG SER A 14 -1.880 -1.698 4.306 1.00 0.00 O ATOM 0 H SER A 14 -0.550 -2.829 3.388 1.00 0.00 H new ATOM 0 HA SER A 14 0.837 -0.245 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.880 -0.571 5.724 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.255 0.273 4.235 1.00 0.00 H new ATOM 0 HG SER A 14 -1.733 -2.484 4.873 1.00 0.00 H new