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= -1.57! C(o=-3.7!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.690 -4.713 1.018 1.00 0.00 N ATOM 69 CA PHE A 5 -3.003 -3.690 -0.020 1.00 0.00 C ATOM 70 C PHE A 5 -4.079 -2.738 0.507 1.00 0.00 C ATOM 71 O PHE A 5 -3.966 -1.533 0.393 1.00 0.00 O ATOM 72 CB PHE A 5 -3.514 -4.387 -1.285 1.00 0.00 C ATOM 73 CG PHE A 5 -2.344 -4.953 -2.058 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.670 -6.083 -1.580 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.933 -4.346 -3.251 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.588 -6.608 -2.295 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.850 -4.871 -3.966 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.177 -6.003 -3.488 1.00 0.00 C ATOM 0 HA PHE A 5 -2.102 -3.124 -0.254 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.207 -5.185 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.065 -3.680 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.985 -6.550 -0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.451 -3.473 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.070 -7.481 -1.926 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.533 -4.403 -4.886 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.658 -6.408 -4.040 1.00 0.00 H new ATOM 88 N LYS A 6 -5.121 -3.269 1.082 1.00 0.00 N ATOM 89 CA LYS A 6 -6.203 -2.397 1.617 1.00 0.00 C ATOM 90 C LYS A 6 -5.668 -1.589 2.799 1.00 0.00 C ATOM 91 O LYS A 6 -5.835 -0.388 2.866 1.00 0.00 O ATOM 92 CB LYS A 6 -7.377 -3.264 2.081 1.00 0.00 C ATOM 93 CG LYS A 6 -8.594 -2.376 2.348 1.00 0.00 C ATOM 94 CD LYS A 6 -9.623 -3.150 3.175 1.00 0.00 C ATOM 95 CE LYS A 6 -9.984 -4.452 2.456 1.00 0.00 C ATOM 96 NZ LYS A 6 -11.244 -5.004 3.032 1.00 0.00 N ATOM 0 H LYS A 6 -5.270 -4.270 1.205 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.541 -1.717 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.616 -4.008 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.105 -3.808 2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.289 -1.474 2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.037 -2.056 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.220 -3.368 4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.517 -2.544 3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.109 -4.268 1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.175 -5.175 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.490 -5.889 2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.108 -5.194 4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.013 -4.315 2.909 1.00 0.00 H new ATOM 110 N ARG A 7 -5.019 -2.235 3.730 1.00 0.00 N ATOM 111 CA ARG A 7 -4.470 -1.495 4.901 1.00 0.00 C ATOM 112 C ARG A 7 -3.728 -0.259 4.402 1.00 0.00 C ATOM 113 O ARG A 7 -3.672 0.760 5.063 1.00 0.00 O ATOM 114 CB ARG A 7 -3.505 -2.397 5.674 1.00 0.00 C ATOM 115 CG ARG A 7 -4.270 -3.580 6.283 1.00 0.00 C ATOM 116 CD ARG A 7 -4.812 -3.193 7.662 1.00 0.00 C ATOM 117 NE ARG A 7 -5.854 -4.172 8.079 1.00 0.00 N ATOM 118 CZ ARG A 7 -6.239 -4.224 9.325 1.00 0.00 C ATOM 119 NH1 ARG A 7 -5.713 -3.416 10.205 1.00 0.00 N ATOM 120 NH2 ARG A 7 -7.152 -5.082 9.690 1.00 0.00 N ATOM 0 H ARG A 7 -4.846 -3.240 3.730 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.283 -1.195 5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.723 -2.762 5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.013 -1.827 6.462 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.091 -3.870 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.612 -4.444 6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.002 -3.175 8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.234 -2.188 7.630 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.267 -4.802 7.391 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.001 -2.744 9.919 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.014 -3.457 11.179 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.564 -5.712 9.002 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.453 -5.123 10.664 1.00 0.00 H new ATOM 134 N ASN A 8 -3.165 -0.344 3.233 1.00 0.00 N ATOM 135 CA ASN A 8 -2.428 0.809 2.666 1.00 0.00 C ATOM 136 C ASN A 8 -3.423 1.892 2.256 1.00 0.00 C ATOM 137 O ASN A 8 -3.428 2.986 2.785 1.00 0.00 O ATOM 138 CB ASN A 8 -1.648 0.340 1.440 1.00 0.00 C ATOM 139 CG ASN A 8 -0.945 -0.982 1.756 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.876 -1.390 2.994 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 -0.454 -1.651 0.868 1.00 0.00 N flip ATOM 0 H ASN A 8 -3.186 -1.174 2.641 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.740 1.214 3.408 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.323 0.212 0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.915 1.094 1.152 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.508 -1.333 -0.100 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.012 -2.531 1.090 1.00 0.00 H new ATOM 148 N ARG A 9 -4.265 1.589 1.313 1.00 0.00 N ATOM 149 CA ARG A 9 -5.270 2.582 0.855 1.00 0.00 C ATOM 150 C ARG A 9 -6.047 3.107 2.060 1.00 0.00 C ATOM 151 O ARG A 9 -6.811 4.048 1.960 1.00 0.00 O ATOM 152 CB ARG A 9 -6.229 1.909 -0.125 1.00 0.00 C ATOM 153 CG ARG A 9 -6.993 2.970 -0.929 1.00 0.00 C ATOM 154 CD ARG A 9 -6.183 3.363 -2.168 1.00 0.00 C ATOM 155 NE ARG A 9 -6.953 4.357 -2.969 1.00 0.00 N ATOM 156 CZ ARG A 9 -6.355 5.052 -3.897 1.00 0.00 C ATOM 157 NH1 ARG A 9 -5.081 4.878 -4.124 1.00 0.00 N ATOM 158 NH2 ARG A 9 -7.029 5.922 -4.599 1.00 0.00 N ATOM 0 H ARG A 9 -4.300 0.688 0.836 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.770 3.414 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.673 1.259 -0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.932 1.277 0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.967 2.582 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.176 3.848 -0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.223 3.785 -1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.969 2.481 -2.771 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.948 4.494 -2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.553 4.199 -3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.613 5.421 -4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.024 6.059 -4.422 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.560 6.465 -5.324 1.00 0.00 H new ATOM 172 N ALA A 10 -5.859 2.508 3.203 1.00 0.00 N ATOM 173 CA ALA A 10 -6.588 2.975 4.412 1.00 0.00 C ATOM 174 C ALA A 10 -6.401 4.483 4.550 1.00 0.00 C ATOM 175 O ALA A 10 -7.305 5.202 4.929 1.00 0.00 O ATOM 176 CB ALA A 10 -6.034 2.270 5.652 1.00 0.00 C ATOM 0 H ALA A 10 -5.233 1.717 3.351 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.649 2.743 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.570 2.614 6.536 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.163 1.193 5.546 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.974 2.500 5.758 1.00 0.00 H new ATOM 182 N ALA A 11 -5.235 4.963 4.224 1.00 0.00 N ATOM 183 CA ALA A 11 -4.964 6.425 4.304 1.00 0.00 C ATOM 184 C ALA A 11 -4.454 6.879 2.940 1.00 0.00 C ATOM 185 O ALA A 11 -3.616 7.749 2.834 1.00 0.00 O ATOM 186 CB ALA A 11 -3.903 6.694 5.373 1.00 0.00 C ATOM 0 H ALA A 11 -4.449 4.399 3.902 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.870 6.969 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.707 7.765 5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.262 6.340 6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.983 6.170 5.113 1.00 0.00 H new ATOM 192 N LEU A 12 -4.946 6.252 1.902 1.00 0.00 N ATOM 193 CA LEU A 12 -4.508 6.575 0.516 1.00 0.00 C ATOM 194 C LEU A 12 -3.107 6.015 0.333 1.00 0.00 C ATOM 195 O LEU A 12 -2.237 6.646 -0.235 1.00 0.00 O ATOM 196 CB LEU A 12 -4.514 8.092 0.266 1.00 0.00 C ATOM 197 CG LEU A 12 -5.943 8.575 -0.014 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.430 8.037 -1.368 1.00 0.00 C ATOM 199 CD2 LEU A 12 -6.878 8.082 1.097 1.00 0.00 C ATOM 0 H LEU A 12 -5.648 5.514 1.962 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.198 6.131 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.109 8.613 1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.869 8.332 -0.579 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.948 9.665 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.445 8.387 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.772 8.395 -2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.419 6.947 -1.352 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.893 8.426 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.863 6.993 1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.543 8.477 2.056 1.00 0.00 H new ATOM 211 N GLU A 13 -2.881 4.830 0.834 1.00 0.00 N ATOM 212 CA GLU A 13 -1.535 4.221 0.713 1.00 0.00 C ATOM 213 C GLU A 13 -0.511 5.223 1.232 1.00 0.00 C ATOM 214 O GLU A 13 0.647 5.208 0.870 1.00 0.00 O ATOM 215 CB GLU A 13 -1.262 3.874 -0.745 1.00 0.00 C ATOM 216 CG GLU A 13 0.198 3.429 -0.925 1.00 0.00 C ATOM 217 CD GLU A 13 0.280 2.359 -2.018 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.234 2.603 -3.096 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.856 1.317 -1.754 1.00 0.00 O ATOM 0 H GLU A 13 -3.574 4.261 1.321 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.473 3.303 1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.934 3.079 -1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.466 4.739 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.819 4.284 -1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.586 3.034 0.014 1.00 0.00 H new