USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 81 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+ 162:sc= 0 (180deg=-0.118) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.32! C(o=-4.3!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.591 -4.790 0.563 1.00 0.00 N ATOM 69 CA PHE A 5 -3.015 -3.767 -0.432 1.00 0.00 C ATOM 70 C PHE A 5 -3.972 -2.774 0.229 1.00 0.00 C ATOM 71 O PHE A 5 -3.825 -1.574 0.105 1.00 0.00 O ATOM 72 CB PHE A 5 -3.724 -4.455 -1.601 1.00 0.00 C ATOM 73 CG PHE A 5 -2.700 -5.107 -2.502 1.00 0.00 C ATOM 74 CD1 PHE A 5 -2.169 -6.357 -2.167 1.00 0.00 C ATOM 75 CD2 PHE A 5 -2.285 -4.459 -3.672 1.00 0.00 C ATOM 76 CE1 PHE A 5 -1.222 -6.961 -3.002 1.00 0.00 C ATOM 77 CE2 PHE A 5 -1.338 -5.064 -4.508 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.806 -6.314 -4.173 1.00 0.00 C ATOM 0 HA PHE A 5 -2.137 -3.235 -0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.423 -5.203 -1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.308 -3.727 -2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.490 -6.856 -1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.695 -3.494 -3.929 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.812 -7.926 -2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.018 -4.566 -5.411 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.075 -6.780 -4.817 1.00 0.00 H new ATOM 88 N LYS A 6 -4.954 -3.267 0.931 1.00 0.00 N ATOM 89 CA LYS A 6 -5.924 -2.355 1.600 1.00 0.00 C ATOM 90 C LYS A 6 -5.221 -1.611 2.735 1.00 0.00 C ATOM 91 O LYS A 6 -5.378 -0.416 2.894 1.00 0.00 O ATOM 92 CB LYS A 6 -7.087 -3.174 2.168 1.00 0.00 C ATOM 93 CG LYS A 6 -8.265 -2.243 2.491 1.00 0.00 C ATOM 94 CD LYS A 6 -9.145 -2.060 1.247 1.00 0.00 C ATOM 95 CE LYS A 6 -10.180 -3.186 1.175 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.274 -2.918 2.150 1.00 0.00 N ATOM 0 H LYS A 6 -5.127 -4.262 1.071 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.307 -1.636 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.396 -3.932 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.769 -3.700 3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.856 -2.660 3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.893 -1.276 2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.647 -1.093 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.527 -2.063 0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.587 -3.257 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.708 -4.143 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.107 -3.489 1.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.955 -3.169 3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.525 -1.909 2.122 1.00 0.00 H new ATOM 110 N ARG A 7 -4.444 -2.304 3.525 1.00 0.00 N ATOM 111 CA ARG A 7 -3.731 -1.626 4.646 1.00 0.00 C ATOM 112 C ARG A 7 -3.097 -0.339 4.123 1.00 0.00 C ATOM 113 O ARG A 7 -2.935 0.628 4.840 1.00 0.00 O ATOM 114 CB ARG A 7 -2.642 -2.550 5.197 1.00 0.00 C ATOM 115 CG ARG A 7 -3.285 -3.798 5.814 1.00 0.00 C ATOM 116 CD ARG A 7 -3.668 -3.521 7.271 1.00 0.00 C ATOM 117 NE ARG A 7 -4.258 -4.750 7.872 1.00 0.00 N ATOM 118 CZ ARG A 7 -4.379 -4.850 9.168 1.00 0.00 C ATOM 119 NH1 ARG A 7 -3.978 -3.875 9.938 1.00 0.00 N ATOM 120 NH2 ARG A 7 -4.898 -5.925 9.694 1.00 0.00 N ATOM 0 H ARG A 7 -4.273 -3.306 3.443 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.436 -1.392 5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.958 -2.839 4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.052 -2.025 5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.170 -4.082 5.244 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.591 -4.637 5.764 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.789 -3.213 7.837 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.383 -2.700 7.320 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.567 -5.514 7.271 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.570 -3.035 9.527 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.072 -3.953 10.951 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.209 -6.688 9.093 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.992 -6.003 10.707 1.00 0.00 H new ATOM 134 N ASN A 8 -2.746 -0.325 2.870 1.00 0.00 N ATOM 135 CA ASN A 8 -2.131 0.882 2.274 1.00 0.00 C ATOM 136 C ASN A 8 -3.230 1.876 1.903 1.00 0.00 C ATOM 137 O ASN A 8 -3.349 2.937 2.482 1.00 0.00 O ATOM 138 CB ASN A 8 -1.360 0.476 1.019 1.00 0.00 C ATOM 139 CG ASN A 8 -0.622 -0.839 1.273 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.512 -1.287 2.495 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 -0.141 -1.468 0.351 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.862 -1.110 2.229 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.451 1.347 2.988 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.046 0.363 0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.650 1.257 0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.226 -1.119 -0.604 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.348 -2.345 0.532 1.00 0.00 H new ATOM 148 N ARG A 9 -4.033 1.532 0.940 1.00 0.00 N ATOM 149 CA ARG A 9 -5.132 2.440 0.517 1.00 0.00 C ATOM 150 C ARG A 9 -5.997 2.781 1.727 1.00 0.00 C ATOM 151 O ARG A 9 -6.892 3.602 1.654 1.00 0.00 O ATOM 152 CB ARG A 9 -5.987 1.743 -0.537 1.00 0.00 C ATOM 153 CG ARG A 9 -7.084 2.698 -1.037 1.00 0.00 C ATOM 154 CD ARG A 9 -7.218 2.577 -2.557 1.00 0.00 C ATOM 155 NE ARG A 9 -7.599 1.181 -2.911 1.00 0.00 N ATOM 156 CZ ARG A 9 -8.064 0.914 -4.102 1.00 0.00 C ATOM 157 NH1 ARG A 9 -8.195 1.869 -4.981 1.00 0.00 N ATOM 158 NH2 ARG A 9 -8.398 -0.308 -4.412 1.00 0.00 N ATOM 0 H ARG A 9 -3.975 0.654 0.423 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.711 3.354 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.362 1.424 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.439 0.845 -0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.034 2.459 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.839 3.724 -0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.971 3.275 -2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.277 2.842 -3.038 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.497 0.434 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.934 2.825 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.558 1.660 -5.911 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.296 -1.055 -3.725 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.761 -0.517 -5.342 1.00 0.00 H new ATOM 172 N ALA A 10 -5.743 2.152 2.838 1.00 0.00 N ATOM 173 CA ALA A 10 -6.553 2.428 4.053 1.00 0.00 C ATOM 174 C ALA A 10 -6.522 3.923 4.358 1.00 0.00 C ATOM 175 O ALA A 10 -7.498 4.497 4.797 1.00 0.00 O ATOM 176 CB ALA A 10 -5.981 1.647 5.239 1.00 0.00 C ATOM 0 H ALA A 10 -5.007 1.456 2.957 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.583 2.117 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.576 1.850 6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.009 0.580 5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.950 1.954 5.414 1.00 0.00 H new ATOM 182 N ALA A 11 -5.409 4.558 4.115 1.00 0.00 N ATOM 183 CA ALA A 11 -5.301 6.022 4.371 1.00 0.00 C ATOM 184 C ALA A 11 -4.809 6.692 3.095 1.00 0.00 C ATOM 185 O ALA A 11 -4.173 7.727 3.122 1.00 0.00 O ATOM 186 CB ALA A 11 -4.305 6.275 5.506 1.00 0.00 C ATOM 0 H ALA A 11 -4.563 4.122 3.747 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.271 6.428 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.228 7.346 5.691 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.650 5.775 6.411 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.327 5.884 5.226 1.00 0.00 H new ATOM 192 N LEU A 12 -5.085 6.080 1.973 1.00 0.00 N ATOM 193 CA LEU A 12 -4.631 6.629 0.668 1.00 0.00 C ATOM 194 C LEU A 12 -3.191 6.184 0.455 1.00 0.00 C ATOM 195 O LEU A 12 -2.351 6.943 0.013 1.00 0.00 O ATOM 196 CB LEU A 12 -4.725 8.161 0.663 1.00 0.00 C ATOM 197 CG LEU A 12 -5.127 8.645 -0.736 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.652 8.629 -0.869 1.00 0.00 C ATOM 199 CD2 LEU A 12 -4.616 10.068 -0.945 1.00 0.00 C ATOM 0 H LEU A 12 -5.614 5.210 1.909 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.266 6.260 -0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.457 8.493 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.767 8.596 0.948 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.692 7.984 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.934 8.973 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.020 7.614 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.090 9.288 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.900 10.414 -1.939 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.052 10.725 -0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.530 10.082 -0.853 1.00 0.00 H new ATOM 211 N GLU A 13 -2.899 4.955 0.793 1.00 0.00 N ATOM 212 CA GLU A 13 -1.509 4.459 0.637 1.00 0.00 C ATOM 213 C GLU A 13 -0.578 5.412 1.374 1.00 0.00 C ATOM 214 O GLU A 13 0.598 5.515 1.087 1.00 0.00 O ATOM 215 CB GLU A 13 -1.154 4.396 -0.845 1.00 0.00 C ATOM 216 CG GLU A 13 0.315 3.975 -1.026 1.00 0.00 C ATOM 217 CD GLU A 13 1.168 5.198 -1.381 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.770 5.936 -2.268 1.00 0.00 O ATOM 219 OE2 GLU A 13 2.204 5.375 -0.762 1.00 0.00 O ATOM 0 H GLU A 13 -3.564 4.279 1.169 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.408 3.457 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.808 3.687 -1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.320 5.369 -1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.686 3.515 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.393 3.225 -1.813 1.00 0.00 H new