USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 GLY N :NH3+ 170:sc=-0.00144 (180deg=-0.117) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.339) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.772 F(o=-2.5!,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.643 0.722 -0.588 1.00 0.00 N ATOM 2 CA GLY A 1 0.259 1.064 -1.725 1.00 0.00 C ATOM 3 C GLY A 1 1.706 1.102 -1.230 1.00 0.00 C ATOM 4 O GLY A 1 2.492 1.931 -1.644 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.633 0.860 -0.876 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.497 -0.271 -0.316 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.429 1.338 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.154 0.327 -2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.019 2.030 -2.146 1.00 0.00 H new ATOM 10 N GLU A 2 2.063 0.213 -0.346 1.00 0.00 N ATOM 11 CA GLU A 2 3.458 0.200 0.176 1.00 0.00 C ATOM 12 C GLU A 2 4.435 -0.065 -0.971 1.00 0.00 C ATOM 13 O GLU A 2 5.624 -0.214 -0.763 1.00 0.00 O ATOM 14 CB GLU A 2 3.597 -0.900 1.229 1.00 0.00 C ATOM 15 CG GLU A 2 3.277 -2.256 0.596 1.00 0.00 C ATOM 16 CD GLU A 2 3.587 -3.372 1.597 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.736 -3.479 1.994 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.673 -4.098 1.947 1.00 0.00 O ATOM 0 H GLU A 2 1.449 -0.505 0.038 1.00 0.00 H new ATOM 0 HA GLU A 2 3.684 1.167 0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.609 -0.905 1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.922 -0.707 2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.227 -2.295 0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.865 -2.393 -0.312 1.00 0.00 H new ATOM 59 N LEU A 5 6.538 3.264 -1.982 1.00 0.00 N ATOM 60 CA LEU A 5 7.636 3.493 -0.999 1.00 0.00 C ATOM 61 C LEU A 5 8.634 2.333 -1.058 1.00 0.00 C ATOM 62 O LEU A 5 9.833 2.533 -1.072 1.00 0.00 O ATOM 63 CB LEU A 5 7.044 3.582 0.409 1.00 0.00 C ATOM 64 CG LEU A 5 5.899 4.597 0.420 1.00 0.00 C ATOM 65 CD1 LEU A 5 5.228 4.594 1.795 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.451 5.993 0.126 1.00 0.00 C ATOM 0 HA LEU A 5 8.150 4.423 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.680 2.604 0.724 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.814 3.880 1.120 1.00 0.00 H new ATOM 0 HG LEU A 5 5.168 4.327 -0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.412 5.317 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.834 3.600 2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.959 4.863 2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.635 6.716 0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.182 6.263 0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.929 5.996 -0.853 1.00 0.00 H new ATOM 78 N ALA A 6 8.150 1.123 -1.085 1.00 0.00 N ATOM 79 CA ALA A 6 9.071 -0.048 -1.135 1.00 0.00 C ATOM 80 C ALA A 6 9.804 -0.076 -2.477 1.00 0.00 C ATOM 81 O ALA A 6 10.868 -0.651 -2.601 1.00 0.00 O ATOM 82 CB ALA A 6 8.264 -1.336 -0.973 1.00 0.00 C ATOM 0 H ALA A 6 7.156 0.893 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 6 9.800 0.034 -0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 6 8.936 -2.193 -1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.745 -1.322 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.535 -1.412 -1.779 1.00 0.00 H new ATOM 105 N LYS A 8 10.982 2.566 -4.008 1.00 0.00 N ATOM 106 CA LYS A 8 12.083 3.569 -3.954 1.00 0.00 C ATOM 107 C LYS A 8 12.905 3.355 -2.679 1.00 0.00 C ATOM 108 O LYS A 8 13.443 4.286 -2.113 1.00 0.00 O ATOM 109 CB LYS A 8 11.492 4.980 -3.947 1.00 0.00 C ATOM 110 CG LYS A 8 11.242 5.437 -5.386 1.00 0.00 C ATOM 111 CD LYS A 8 10.026 4.701 -5.955 1.00 0.00 C ATOM 112 CE LYS A 8 9.574 5.386 -7.247 1.00 0.00 C ATOM 113 NZ LYS A 8 10.712 5.435 -8.209 1.00 0.00 N ATOM 0 HA LYS A 8 12.725 3.449 -4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.559 4.992 -3.383 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.174 5.669 -3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.073 6.514 -5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.121 5.237 -5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.278 3.659 -6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.214 4.701 -5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.737 4.843 -7.685 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.222 6.395 -7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.350 5.627 -9.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.370 6.190 -7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.210 4.522 -8.204 1.00 0.00 H new ATOM 127 N ALA A 9 13.006 2.135 -2.222 1.00 0.00 N ATOM 128 CA ALA A 9 13.792 1.862 -0.983 1.00 0.00 C ATOM 129 C ALA A 9 14.663 0.625 -1.185 1.00 0.00 C ATOM 130 O ALA A 9 14.713 -0.250 -0.343 1.00 0.00 O ATOM 131 CB ALA A 9 12.841 1.623 0.185 1.00 0.00 C ATOM 0 H ALA A 9 12.578 1.316 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 9 14.427 2.721 -0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.417 1.424 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.222 2.507 0.337 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.203 0.767 -0.035 1.00 0.00 H new ATOM 169 N PHE A 12 18.342 -0.207 1.063 1.00 0.00 N ATOM 170 CA PHE A 12 18.691 1.099 1.672 1.00 0.00 C ATOM 171 C PHE A 12 18.810 0.974 3.197 1.00 0.00 C ATOM 172 O PHE A 12 19.690 1.552 3.803 1.00 0.00 O ATOM 173 CB PHE A 12 17.586 2.094 1.286 1.00 0.00 C ATOM 174 CG PHE A 12 16.402 1.987 2.223 1.00 0.00 C ATOM 175 CD1 PHE A 12 15.826 0.741 2.508 1.00 0.00 C ATOM 176 CD2 PHE A 12 15.875 3.146 2.803 1.00 0.00 C ATOM 177 CE1 PHE A 12 14.729 0.659 3.374 1.00 0.00 C ATOM 178 CE2 PHE A 12 14.779 3.063 3.667 1.00 0.00 C ATOM 179 CZ PHE A 12 14.206 1.819 3.955 1.00 0.00 C ATOM 0 HA PHE A 12 19.658 1.446 1.307 1.00 0.00 H new ATOM 0 HB2 PHE A 12 17.982 3.109 1.311 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.262 1.903 0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.228 -0.155 2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 12 16.316 4.107 2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.286 -0.301 3.594 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.374 3.960 4.113 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.361 1.755 4.625 1.00 0.00 H new ATOM 189 N ALA A 13 17.948 0.221 3.825 1.00 0.00 N ATOM 190 CA ALA A 13 18.035 0.063 5.302 1.00 0.00 C ATOM 191 C ALA A 13 19.156 -0.923 5.637 1.00 0.00 C ATOM 192 O ALA A 13 19.806 -0.815 6.657 1.00 0.00 O ATOM 193 CB ALA A 13 16.706 -0.474 5.839 1.00 0.00 C ATOM 0 H ALA A 13 17.188 -0.291 3.378 1.00 0.00 H new ATOM 0 HA ALA A 13 18.246 1.029 5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 13 16.771 -0.589 6.921 1.00 0.00 H new ATOM 0 HB2 ALA A 13 15.906 0.225 5.596 1.00 0.00 H new ATOM 0 HB3 ALA A 13 16.493 -1.441 5.383 1.00 0.00 H new ATOM 199 N ARG A 14 19.390 -1.884 4.783 1.00 0.00 N ATOM 200 CA ARG A 14 20.471 -2.872 5.054 1.00 0.00 C ATOM 201 C ARG A 14 21.823 -2.242 4.715 1.00 0.00 C ATOM 202 O ARG A 14 22.713 -2.188 5.541 1.00 0.00 O ATOM 203 CB ARG A 14 20.254 -4.123 4.200 1.00 0.00 C ATOM 204 CG ARG A 14 20.810 -3.893 2.798 1.00 0.00 C ATOM 205 CD ARG A 14 20.429 -5.071 1.900 1.00 0.00 C ATOM 206 NE ARG A 14 20.690 -6.349 2.619 1.00 0.00 N ATOM 207 CZ ARG A 14 21.918 -6.734 2.843 1.00 0.00 C ATOM 208 NH1 ARG A 14 22.729 -5.970 3.522 1.00 0.00 N ATOM 209 NH2 ARG A 14 22.332 -7.885 2.390 1.00 0.00 N ATOM 0 H ARG A 14 18.880 -2.026 3.911 1.00 0.00 H new ATOM 0 HA ARG A 14 20.453 -3.154 6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.747 -4.979 4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.191 -4.358 4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.414 -2.965 2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.894 -3.788 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.377 -5.006 1.623 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.005 -5.038 0.975 1.00 0.00 H new ATOM 0 HE ARG A 14 19.910 -6.924 2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.404 -5.071 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.688 -6.272 3.696 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.697 -8.483 1.861 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.291 -8.187 2.564 1.00 0.00 H new ATOM 240 N LEU A 16 22.734 0.425 4.876 1.00 0.00 N ATOM 241 CA LEU A 16 23.011 1.335 6.023 1.00 0.00 C ATOM 242 C LEU A 16 23.713 0.552 7.136 1.00 0.00 C ATOM 243 O LEU A 16 24.580 1.062 7.817 1.00 0.00 O ATOM 244 CB LEU A 16 21.688 1.896 6.552 1.00 0.00 C ATOM 245 CG LEU A 16 21.933 3.242 7.236 1.00 0.00 C ATOM 246 CD1 LEU A 16 22.941 3.066 8.374 1.00 0.00 C ATOM 247 CD2 LEU A 16 22.485 4.239 6.215 1.00 0.00 C ATOM 0 HA LEU A 16 23.652 2.154 5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.980 2.018 5.732 1.00 0.00 H new ATOM 0 HB3 LEU A 16 21.241 1.195 7.257 1.00 0.00 H new ATOM 0 HG LEU A 16 20.993 3.617 7.642 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.113 4.027 8.859 1.00 0.00 H new ATOM 0 HD12 LEU A 16 22.547 2.357 9.102 1.00 0.00 H new ATOM 0 HD13 LEU A 16 23.881 2.689 7.972 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.660 5.199 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 16 23.423 3.862 5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.765 4.368 5.407 1.00 0.00 H new ATOM 259 N ALA A 17 23.341 -0.685 7.327 1.00 0.00 N ATOM 260 CA ALA A 17 23.981 -1.501 8.399 1.00 0.00 C ATOM 261 C ALA A 17 25.043 -2.416 7.788 1.00 0.00 C ATOM 262 O ALA A 17 25.568 -3.296 8.441 1.00 0.00 O ATOM 263 CB ALA A 17 22.912 -2.350 9.087 1.00 0.00 C ATOM 0 H ALA A 17 22.622 -1.166 6.787 1.00 0.00 H new ATOM 0 HA ALA A 17 24.453 -0.841 9.126 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.373 -2.949 9.872 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.156 -1.698 9.525 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.444 -3.009 8.355 1.00 0.00 H new ATOM 269 N ASN A 18 25.364 -2.217 6.541 1.00 0.00 N ATOM 270 CA ASN A 18 26.386 -3.067 5.885 1.00 0.00 C ATOM 271 C ASN A 18 27.168 -2.197 4.913 1.00 0.00 C ATOM 272 O ASN A 18 27.963 -2.684 4.133 1.00 0.00 O ATOM 273 CB ASN A 18 25.692 -4.191 5.121 1.00 0.00 C ATOM 274 CG ASN A 18 26.684 -5.329 4.871 1.00 0.00 C ATOM 275 OD1 ASN A 18 27.941 -5.159 5.176 1.00 0.00 O flip ATOM 276 ND2 ASN A 18 26.312 -6.382 4.393 1.00 0.00 N flip ATOM 0 H ASN A 18 24.957 -1.495 5.946 1.00 0.00 H new ATOM 0 HA ASN A 18 27.056 -3.502 6.627 1.00 0.00 H new ATOM 0 HB2 ASN A 18 24.838 -4.558 5.690 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.306 -3.816 4.173 1.00 0.00 H new ATOM 0 HD21 ASN A 18 25.329 -6.515 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 18 26.982 -7.133 4.230 1.00 0.00 H new