USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.35! C(o=-3.9!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.661 -4.656 0.724 1.00 0.00 N ATOM 69 CA PHE A 5 -2.986 -3.610 -0.285 1.00 0.00 C ATOM 70 C PHE A 5 -4.058 -2.673 0.274 1.00 0.00 C ATOM 71 O PHE A 5 -3.944 -1.465 0.198 1.00 0.00 O ATOM 72 CB PHE A 5 -3.507 -4.278 -1.561 1.00 0.00 C ATOM 73 CG PHE A 5 -2.348 -4.855 -2.340 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.729 -6.031 -1.902 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.895 -4.214 -3.499 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.655 -6.568 -2.623 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.821 -4.751 -4.220 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.201 -5.927 -3.783 1.00 0.00 C ATOM 0 HA PHE A 5 -2.088 -3.036 -0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.216 -5.066 -1.308 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.043 -3.551 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.080 -6.525 -1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.373 -3.306 -3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.177 -7.476 -2.285 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.471 -4.257 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.627 -6.340 -4.340 1.00 0.00 H new ATOM 88 N LYS A 6 -5.099 -3.222 0.835 1.00 0.00 N ATOM 89 CA LYS A 6 -6.180 -2.367 1.400 1.00 0.00 C ATOM 90 C LYS A 6 -5.640 -1.594 2.604 1.00 0.00 C ATOM 91 O LYS A 6 -5.813 -0.396 2.711 1.00 0.00 O ATOM 92 CB LYS A 6 -7.350 -3.248 1.841 1.00 0.00 C ATOM 93 CG LYS A 6 -8.571 -2.370 2.125 1.00 0.00 C ATOM 94 CD LYS A 6 -9.619 -3.183 2.889 1.00 0.00 C ATOM 95 CE LYS A 6 -10.788 -2.275 3.275 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.646 -2.969 4.276 1.00 0.00 N ATOM 0 H LYS A 6 -5.248 -4.227 0.927 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.522 -1.664 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.585 -3.975 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.079 -3.812 2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.277 -1.497 2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.992 -2.001 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.974 -4.009 2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.174 -3.621 3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.414 -1.338 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.374 -2.022 2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.441 -2.352 4.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.013 -3.851 3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.083 -3.188 5.123 1.00 0.00 H new ATOM 110 N ARG A 7 -4.982 -2.267 3.509 1.00 0.00 N ATOM 111 CA ARG A 7 -4.430 -1.562 4.700 1.00 0.00 C ATOM 112 C ARG A 7 -3.691 -0.308 4.236 1.00 0.00 C ATOM 113 O ARG A 7 -3.641 0.692 4.924 1.00 0.00 O ATOM 114 CB ARG A 7 -3.458 -2.485 5.441 1.00 0.00 C ATOM 115 CG ARG A 7 -4.165 -3.794 5.802 1.00 0.00 C ATOM 116 CD ARG A 7 -5.161 -3.553 6.941 1.00 0.00 C ATOM 117 NE ARG A 7 -5.525 -4.856 7.564 1.00 0.00 N ATOM 118 CZ ARG A 7 -6.119 -4.880 8.727 1.00 0.00 C ATOM 119 NH1 ARG A 7 -6.392 -3.763 9.343 1.00 0.00 N ATOM 120 NH2 ARG A 7 -6.438 -6.021 9.273 1.00 0.00 N ATOM 0 H ARG A 7 -4.804 -3.271 3.475 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.242 -1.285 5.372 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.588 -2.690 4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.094 -1.996 6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.686 -4.189 4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.432 -4.543 6.101 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.723 -2.890 7.687 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.054 -3.058 6.559 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.310 -5.729 7.083 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.142 -2.871 8.916 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.856 -3.782 10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.224 -6.894 8.792 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.902 -6.040 10.181 1.00 0.00 H new ATOM 134 N ASN A 8 -3.127 -0.359 3.064 1.00 0.00 N ATOM 135 CA ASN A 8 -2.397 0.813 2.530 1.00 0.00 C ATOM 136 C ASN A 8 -3.396 1.909 2.168 1.00 0.00 C ATOM 137 O ASN A 8 -3.393 2.985 2.733 1.00 0.00 O ATOM 138 CB ASN A 8 -1.628 0.387 1.282 1.00 0.00 C ATOM 139 CG ASN A 8 -0.902 -0.931 1.553 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.856 -1.398 2.771 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 -0.373 -1.545 0.647 1.00 0.00 N flip ATOM 0 H ASN A 8 -3.143 -1.173 2.449 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.702 1.194 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.313 0.271 0.442 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.910 1.159 1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.409 -1.181 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.106 -2.425 0.839 1.00 0.00 H new ATOM 148 N ARG A 9 -4.252 1.636 1.229 1.00 0.00 N ATOM 149 CA ARG A 9 -5.262 2.644 0.816 1.00 0.00 C ATOM 150 C ARG A 9 -6.038 3.114 2.046 1.00 0.00 C ATOM 151 O ARG A 9 -6.820 4.042 1.985 1.00 0.00 O ATOM 152 CB ARG A 9 -6.222 2.007 -0.186 1.00 0.00 C ATOM 153 CG ARG A 9 -6.989 3.098 -0.948 1.00 0.00 C ATOM 154 CD ARG A 9 -6.183 3.539 -2.173 1.00 0.00 C ATOM 155 NE ARG A 9 -6.955 4.561 -2.933 1.00 0.00 N ATOM 156 CZ ARG A 9 -6.359 5.293 -3.834 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.086 5.129 -4.071 1.00 0.00 N ATOM 158 NH2 ARG A 9 -7.036 6.189 -4.499 1.00 0.00 N ATOM 0 H ARG A 9 -4.296 0.750 0.725 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.767 3.498 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.667 1.384 -0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.923 1.354 0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.963 2.721 -1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.171 3.951 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.223 3.950 -1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.970 2.681 -2.810 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.950 4.689 -2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.557 4.428 -3.552 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.620 5.701 -4.775 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.031 6.317 -4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.570 6.761 -5.203 1.00 0.00 H new ATOM 172 N ALA A 10 -5.829 2.478 3.165 1.00 0.00 N ATOM 173 CA ALA A 10 -6.553 2.884 4.397 1.00 0.00 C ATOM 174 C ALA A 10 -6.365 4.382 4.621 1.00 0.00 C ATOM 175 O ALA A 10 -7.268 5.079 5.040 1.00 0.00 O ATOM 176 CB ALA A 10 -6.003 2.111 5.597 1.00 0.00 C ATOM 0 H ALA A 10 -5.187 1.694 3.277 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.614 2.662 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.536 2.411 6.499 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.139 1.042 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.941 2.328 5.714 1.00 0.00 H new ATOM 182 N ALA A 11 -5.197 4.882 4.327 1.00 0.00 N ATOM 183 CA ALA A 11 -4.930 6.338 4.500 1.00 0.00 C ATOM 184 C ALA A 11 -4.487 6.897 3.152 1.00 0.00 C ATOM 185 O ALA A 11 -3.742 7.852 3.076 1.00 0.00 O ATOM 186 CB ALA A 11 -3.820 6.539 5.533 1.00 0.00 C ATOM 0 H ALA A 11 -4.409 4.340 3.971 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.827 6.851 4.848 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.627 7.605 5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.129 6.113 6.487 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.911 6.043 5.192 1.00 0.00 H new ATOM 192 N LEU A 12 -4.928 6.273 2.092 1.00 0.00 N ATOM 193 CA LEU A 12 -4.547 6.702 0.721 1.00 0.00 C ATOM 194 C LEU A 12 -3.163 6.142 0.435 1.00 0.00 C ATOM 195 O LEU A 12 -2.315 6.801 -0.135 1.00 0.00 O ATOM 196 CB LEU A 12 -4.529 8.228 0.606 1.00 0.00 C ATOM 197 CG LEU A 12 -5.828 8.826 1.169 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.017 10.226 0.594 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.033 7.964 0.771 1.00 0.00 C ATOM 0 H LEU A 12 -5.551 5.466 2.124 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.275 6.330 0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.672 8.629 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.411 8.518 -0.438 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.758 8.862 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.936 10.660 0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.171 10.852 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.079 10.168 -0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.944 8.402 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.106 7.920 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.906 6.957 1.167 1.00 0.00 H new ATOM 211 N GLU A 13 -2.923 4.927 0.852 1.00 0.00 N ATOM 212 CA GLU A 13 -1.589 4.320 0.631 1.00 0.00 C ATOM 213 C GLU A 13 -0.540 5.275 1.186 1.00 0.00 C ATOM 214 O GLU A 13 0.613 5.262 0.805 1.00 0.00 O ATOM 215 CB GLU A 13 -1.375 4.086 -0.859 1.00 0.00 C ATOM 216 CG GLU A 13 0.078 3.666 -1.132 1.00 0.00 C ATOM 217 CD GLU A 13 0.123 2.707 -2.324 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.423 3.053 -3.359 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.704 1.644 -2.182 1.00 0.00 O ATOM 0 H GLU A 13 -3.597 4.333 1.336 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.512 3.358 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.057 3.313 -1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.608 4.995 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.688 4.545 -1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.499 3.185 -0.250 1.00 0.00 H new