USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 79 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 8 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.2!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 6.973 0.156 5.104 1.00 0.00 N ATOM 60 CA LEU A 5 7.878 0.478 6.242 1.00 0.00 C ATOM 61 C LEU A 5 9.292 -0.008 5.924 1.00 0.00 C ATOM 62 O LEU A 5 10.270 0.634 6.256 1.00 0.00 O ATOM 63 CB LEU A 5 7.368 -0.224 7.505 1.00 0.00 C ATOM 64 CG LEU A 5 7.632 0.656 8.727 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.817 0.137 9.915 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.123 0.619 9.077 1.00 0.00 C ATOM 0 HA LEU A 5 7.895 1.556 6.403 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.301 -0.426 7.414 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.866 -1.186 7.624 1.00 0.00 H new ATOM 0 HG LEU A 5 7.339 1.682 8.503 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.005 0.764 10.787 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.756 0.166 9.669 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.110 -0.889 10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.308 1.247 9.948 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.419 -0.406 9.299 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.704 0.990 8.233 1.00 0.00 H new ATOM 78 N ALA A 6 9.412 -1.143 5.290 1.00 0.00 N ATOM 79 CA ALA A 6 10.764 -1.671 4.960 1.00 0.00 C ATOM 80 C ALA A 6 11.291 -0.988 3.693 1.00 0.00 C ATOM 81 O ALA A 6 12.473 -0.738 3.564 1.00 0.00 O ATOM 82 CB ALA A 6 10.680 -3.181 4.727 1.00 0.00 C ATOM 0 H ALA A 6 8.632 -1.726 4.987 1.00 0.00 H new ATOM 0 HA ALA A 6 11.442 -1.467 5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.670 -3.567 4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.310 -3.668 5.629 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.999 -3.384 3.900 1.00 0.00 H new ATOM 105 N ASN A 8 11.571 1.715 3.071 1.00 0.00 N ATOM 106 CA ASN A 8 12.427 2.799 3.610 1.00 0.00 C ATOM 107 C ASN A 8 13.897 2.410 3.437 1.00 0.00 C ATOM 108 O ASN A 8 14.709 3.186 2.977 1.00 0.00 O ATOM 109 CB ASN A 8 12.124 2.928 5.102 1.00 0.00 C ATOM 110 CG ASN A 8 12.317 4.373 5.556 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.983 5.301 4.845 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.840 4.599 6.728 1.00 0.00 N ATOM 0 HA ASN A 8 12.234 3.737 3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.101 2.610 5.302 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.779 2.269 5.672 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.971 5.557 7.052 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.119 3.818 7.321 1.00 0.00 H new ATOM 119 N GLN A 9 14.240 1.206 3.809 1.00 0.00 N ATOM 120 CA GLN A 9 15.651 0.752 3.677 1.00 0.00 C ATOM 121 C GLN A 9 15.967 0.483 2.205 1.00 0.00 C ATOM 122 O GLN A 9 17.039 0.795 1.723 1.00 0.00 O ATOM 123 CB GLN A 9 15.837 -0.536 4.480 1.00 0.00 C ATOM 124 CG GLN A 9 17.181 -0.498 5.205 1.00 0.00 C ATOM 125 CD GLN A 9 17.267 -1.671 6.184 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.547 -1.715 7.161 1.00 0.00 O ATOM 127 NE2 GLN A 9 18.123 -2.630 5.959 1.00 0.00 N ATOM 0 H GLN A 9 13.599 0.516 4.200 1.00 0.00 H new ATOM 0 HA GLN A 9 16.322 1.524 4.054 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.027 -0.648 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.795 -1.400 3.816 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.997 -0.552 4.484 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.291 0.445 5.740 1.00 0.00 H new ATOM 0 HE21 GLN A 9 18.727 -2.592 5.138 1.00 0.00 H new ATOM 0 HE22 GLN A 9 18.188 -3.418 6.604 1.00 0.00 H new ATOM 153 N PHE A 11 14.830 1.940 -0.159 1.00 0.00 N ATOM 154 CA PHE A 11 14.818 3.254 -0.838 1.00 0.00 C ATOM 155 C PHE A 11 16.158 3.962 -0.632 1.00 0.00 C ATOM 156 O PHE A 11 16.565 4.786 -1.426 1.00 0.00 O ATOM 157 CB PHE A 11 13.703 4.075 -0.221 1.00 0.00 C ATOM 158 CG PHE A 11 13.628 5.427 -0.888 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.344 5.518 -2.255 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.841 6.590 -0.139 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.274 6.772 -2.874 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.771 7.844 -0.757 1.00 0.00 C ATOM 163 CZ PHE A 11 13.487 7.935 -2.125 1.00 0.00 C ATOM 0 HA PHE A 11 14.659 3.130 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.752 3.553 -0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.878 4.197 0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.179 4.621 -2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.059 6.520 0.916 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.056 6.842 -3.929 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.936 8.741 -0.179 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.432 8.902 -2.602 1.00 0.00 H new ATOM 173 N ALA A 12 16.846 3.650 0.432 1.00 0.00 N ATOM 174 CA ALA A 12 18.156 4.310 0.693 1.00 0.00 C ATOM 175 C ALA A 12 19.258 3.617 -0.114 1.00 0.00 C ATOM 176 O ALA A 12 20.148 4.256 -0.637 1.00 0.00 O ATOM 177 CB ALA A 12 18.483 4.217 2.184 1.00 0.00 C ATOM 0 H ALA A 12 16.557 2.966 1.132 1.00 0.00 H new ATOM 0 HA ALA A 12 18.097 5.357 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.441 4.699 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.703 4.716 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.538 3.169 2.480 1.00 0.00 H new ATOM 183 N ARG A 13 19.208 2.317 -0.219 1.00 0.00 N ATOM 184 CA ARG A 13 20.258 1.593 -0.992 1.00 0.00 C ATOM 185 C ARG A 13 19.902 1.603 -2.479 1.00 0.00 C ATOM 186 O ARG A 13 20.757 1.458 -3.331 1.00 0.00 O ATOM 187 CB ARG A 13 20.357 0.147 -0.502 1.00 0.00 C ATOM 188 CG ARG A 13 21.413 -0.595 -1.324 1.00 0.00 C ATOM 189 CD ARG A 13 21.470 -2.060 -0.885 1.00 0.00 C ATOM 190 NE ARG A 13 22.039 -2.145 0.489 1.00 0.00 N ATOM 191 CZ ARG A 13 22.222 -3.310 1.048 1.00 0.00 C ATOM 192 NH1 ARG A 13 21.211 -3.946 1.574 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 23.414 -3.840 1.078 1.00 0.00 N ATOM 0 H ARG A 13 18.488 1.726 0.196 1.00 0.00 H new ATOM 0 HA ARG A 13 21.216 2.091 -0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.622 0.127 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.391 -0.348 -0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.172 -0.532 -2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.388 -0.127 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.471 -2.496 -0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.082 -2.635 -1.580 1.00 0.00 H new ATOM 0 HE ARG A 13 22.285 -1.293 0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.279 -3.532 1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.353 -4.857 2.011 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.203 -3.344 0.664 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.556 -4.751 1.515 1.00 0.00 H new ATOM 224 N LEU A 15 19.460 3.884 -4.437 1.00 0.00 N ATOM 225 CA LEU A 15 20.344 4.845 -5.150 1.00 0.00 C ATOM 226 C LEU A 15 21.571 4.093 -5.666 1.00 0.00 C ATOM 227 O LEU A 15 22.112 4.403 -6.709 1.00 0.00 O ATOM 228 CB LEU A 15 20.781 5.949 -4.184 1.00 0.00 C ATOM 229 CG LEU A 15 21.627 5.347 -3.055 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.080 5.186 -3.515 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.577 6.276 -1.840 1.00 0.00 C ATOM 0 HA LEU A 15 19.810 5.296 -5.986 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.356 6.705 -4.718 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.906 6.449 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 15 21.229 4.368 -2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.672 4.758 -2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.116 4.525 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.486 6.161 -3.786 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.177 5.853 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.974 7.254 -2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.545 6.383 -1.506 1.00 0.00 H new ATOM 243 N ALA A 16 22.007 3.101 -4.940 1.00 0.00 N ATOM 244 CA ALA A 16 23.193 2.314 -5.377 1.00 0.00 C ATOM 245 C ALA A 16 23.028 1.915 -6.844 1.00 0.00 C ATOM 246 O ALA A 16 23.982 1.858 -7.594 1.00 0.00 O ATOM 247 CB ALA A 16 23.305 1.054 -4.516 1.00 0.00 C ATOM 0 H ALA A 16 21.590 2.801 -4.059 1.00 0.00 H new ATOM 0 HA ALA A 16 24.094 2.917 -5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.172 0.474 -4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.419 1.337 -3.470 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.404 0.452 -4.633 1.00 0.00 H new ATOM 253 N ASN A 17 21.821 1.636 -7.263 1.00 0.00 N ATOM 254 CA ASN A 17 21.601 1.241 -8.682 1.00 0.00 C ATOM 255 C ASN A 17 21.913 2.429 -9.594 1.00 0.00 C ATOM 256 O ASN A 17 22.660 2.305 -10.543 1.00 0.00 O ATOM 257 CB ASN A 17 20.143 0.821 -8.878 1.00 0.00 C ATOM 258 CG ASN A 17 19.938 0.356 -10.321 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.522 -0.622 -10.743 1.00 0.00 O ATOM 260 ND2 ASN A 17 19.131 1.020 -11.101 1.00 0.00 N ATOM 0 H ASN A 17 20.982 1.665 -6.684 1.00 0.00 H new ATOM 0 HA ASN A 17 22.256 0.406 -8.931 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.888 0.018 -8.186 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.479 1.657 -8.656 1.00 0.00 H new ATOM 0 HD21 ASN A 17 18.990 0.718 -12.065 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.640 1.841 -10.747 1.00 0.00 H new