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= -0.0635 K(o=-0.063,f=-0.6) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.35! C(o=-1.3!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.304 0.001 5.419 1.00 0.00 N ATOM 60 CA LEU A 5 8.319 0.193 6.487 1.00 0.00 C ATOM 61 C LEU A 5 9.677 -0.317 6.002 1.00 0.00 C ATOM 62 O LEU A 5 10.703 0.280 6.258 1.00 0.00 O ATOM 63 CB LEU A 5 7.903 -0.596 7.728 1.00 0.00 C ATOM 64 CG LEU A 5 8.407 0.120 8.977 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.961 -0.648 10.222 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.937 0.191 8.942 1.00 0.00 C ATOM 0 HA LEU A 5 8.392 1.253 6.729 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.818 -0.693 7.764 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.312 -1.606 7.684 1.00 0.00 H new ATOM 0 HG LEU A 5 7.996 1.129 9.007 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.322 -0.136 11.114 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.872 -0.699 10.248 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.371 -1.658 10.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.298 0.703 9.834 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.347 -0.818 8.911 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.256 0.739 8.055 1.00 0.00 H new ATOM 78 N ALA A 6 9.693 -1.423 5.311 1.00 0.00 N ATOM 79 CA ALA A 6 10.987 -1.972 4.822 1.00 0.00 C ATOM 80 C ALA A 6 11.412 -1.230 3.550 1.00 0.00 C ATOM 81 O ALA A 6 12.559 -0.857 3.398 1.00 0.00 O ATOM 82 CB ALA A 6 10.825 -3.463 4.517 1.00 0.00 C ATOM 0 H ALA A 6 8.867 -1.969 5.065 1.00 0.00 H new ATOM 0 HA ALA A 6 11.751 -1.839 5.588 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.772 -3.866 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.526 -3.989 5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.061 -3.597 3.751 1.00 0.00 H new ATOM 105 N ASN A 8 11.441 1.444 2.971 1.00 0.00 N ATOM 106 CA ASN A 8 12.191 2.608 3.505 1.00 0.00 C ATOM 107 C ASN A 8 13.685 2.432 3.223 1.00 0.00 C ATOM 108 O ASN A 8 14.341 3.319 2.713 1.00 0.00 O ATOM 109 CB ASN A 8 11.978 2.636 5.018 1.00 0.00 C ATOM 110 CG ASN A 8 12.075 4.068 5.539 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.532 4.983 4.953 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.746 4.295 6.633 1.00 0.00 N ATOM 0 HA ASN A 8 11.844 3.530 3.038 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.002 2.218 5.263 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.724 2.012 5.509 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.817 5.244 7.000 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.200 3.524 7.122 1.00 0.00 H new ATOM 119 N GLN A 9 14.229 1.296 3.566 1.00 0.00 N ATOM 120 CA GLN A 9 15.681 1.062 3.335 1.00 0.00 C ATOM 121 C GLN A 9 15.934 0.779 1.853 1.00 0.00 C ATOM 122 O GLN A 9 16.821 1.345 1.248 1.00 0.00 O ATOM 123 CB GLN A 9 16.130 -0.138 4.171 1.00 0.00 C ATOM 124 CG GLN A 9 17.484 0.164 4.815 1.00 0.00 C ATOM 125 CD GLN A 9 17.814 -0.924 5.839 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.976 -2.075 5.488 1.00 0.00 O ATOM 127 NE2 GLN A 9 17.918 -0.607 7.101 1.00 0.00 N ATOM 0 H GLN A 9 13.728 0.519 3.997 1.00 0.00 H new ATOM 0 HA GLN A 9 16.245 1.948 3.626 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.390 -0.355 4.941 1.00 0.00 H new ATOM 0 HB3 GLN A 9 16.205 -1.025 3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 9 18.261 0.208 4.051 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.459 1.140 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 9 17.782 0.360 7.397 1.00 0.00 H new ATOM 0 HE22 GLN A 9 18.135 -1.326 7.791 1.00 0.00 H new ATOM 153 N PHE A 11 14.872 1.905 -0.440 1.00 0.00 N ATOM 154 CA PHE A 11 14.868 3.204 -1.145 1.00 0.00 C ATOM 155 C PHE A 11 16.207 3.911 -0.931 1.00 0.00 C ATOM 156 O PHE A 11 16.721 4.571 -1.812 1.00 0.00 O ATOM 157 CB PHE A 11 13.742 4.033 -0.561 1.00 0.00 C ATOM 158 CG PHE A 11 13.643 5.357 -1.281 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.369 5.389 -2.654 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.820 6.553 -0.575 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.274 6.617 -3.320 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.725 7.781 -1.242 1.00 0.00 C ATOM 163 CZ PHE A 11 13.452 7.813 -2.614 1.00 0.00 C ATOM 0 HA PHE A 11 14.723 3.065 -2.216 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.800 3.492 -0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.917 4.201 0.502 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.231 4.467 -3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.030 6.529 0.484 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.063 6.642 -4.379 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.862 8.703 -0.697 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.379 8.760 -3.128 1.00 0.00 H new ATOM 173 N ALA A 12 16.780 3.775 0.234 1.00 0.00 N ATOM 174 CA ALA A 12 18.087 4.435 0.504 1.00 0.00 C ATOM 175 C ALA A 12 19.197 3.697 -0.249 1.00 0.00 C ATOM 176 O ALA A 12 20.125 4.298 -0.750 1.00 0.00 O ATOM 177 CB ALA A 12 18.377 4.397 2.005 1.00 0.00 C ATOM 0 H ALA A 12 16.398 3.235 1.010 1.00 0.00 H new ATOM 0 HA ALA A 12 18.047 5.471 0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.334 4.880 2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.587 4.923 2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.417 3.361 2.342 1.00 0.00 H new ATOM 183 N ARG A 13 19.110 2.396 -0.330 1.00 0.00 N ATOM 184 CA ARG A 13 20.163 1.624 -1.049 1.00 0.00 C ATOM 185 C ARG A 13 19.886 1.653 -2.552 1.00 0.00 C ATOM 186 O ARG A 13 20.779 1.494 -3.360 1.00 0.00 O ATOM 187 CB ARG A 13 20.161 0.175 -0.563 1.00 0.00 C ATOM 188 CG ARG A 13 21.245 -0.611 -1.303 1.00 0.00 C ATOM 189 CD ARG A 13 21.371 -2.004 -0.688 1.00 0.00 C ATOM 190 NE ARG A 13 22.418 -2.776 -1.414 1.00 0.00 N ATOM 191 CZ ARG A 13 22.753 -3.967 -0.998 1.00 0.00 C ATOM 192 NH1 ARG A 13 21.954 -4.978 -1.200 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 23.888 -4.145 -0.379 1.00 0.00 N ATOM 0 H ARG A 13 18.357 1.836 0.070 1.00 0.00 H new ATOM 0 HA ARG A 13 21.135 2.074 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.341 0.140 0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.185 -0.277 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.994 -0.690 -2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.198 -0.086 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.629 -1.925 0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.415 -2.525 -0.744 1.00 0.00 H new ATOM 0 HE ARG A 13 22.872 -2.375 -2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.067 -4.838 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.216 -5.908 -0.875 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.512 -3.354 -0.221 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.151 -5.075 -0.053 1.00 0.00 H new ATOM 224 N LEU A 15 19.670 3.919 -4.459 1.00 0.00 N ATOM 225 CA LEU A 15 20.637 4.856 -5.095 1.00 0.00 C ATOM 226 C LEU A 15 21.877 4.073 -5.533 1.00 0.00 C ATOM 227 O LEU A 15 22.519 4.403 -6.509 1.00 0.00 O ATOM 228 CB LEU A 15 21.041 5.934 -4.084 1.00 0.00 C ATOM 229 CG LEU A 15 21.892 5.304 -2.977 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.359 5.230 -3.421 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.784 6.152 -1.709 1.00 0.00 C ATOM 0 HA LEU A 15 20.177 5.330 -5.962 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.602 6.724 -4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.152 6.397 -3.655 1.00 0.00 H new ATOM 0 HG LEU A 15 21.530 4.296 -2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.957 4.781 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.436 4.622 -4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.727 6.235 -3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.389 5.705 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.143 7.161 -1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.743 6.195 -1.388 1.00 0.00 H new ATOM 243 N ALA A 16 22.214 3.037 -4.814 1.00 0.00 N ATOM 244 CA ALA A 16 23.410 2.225 -5.182 1.00 0.00 C ATOM 245 C ALA A 16 23.416 1.980 -6.692 1.00 0.00 C ATOM 246 O ALA A 16 24.452 1.779 -7.295 1.00 0.00 O ATOM 247 CB ALA A 16 23.358 0.883 -4.447 1.00 0.00 C ATOM 0 H ALA A 16 21.712 2.717 -3.986 1.00 0.00 H new ATOM 0 HA ALA A 16 24.316 2.761 -4.899 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.231 0.288 -4.714 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.353 1.057 -3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.453 0.347 -4.732 1.00 0.00 H new ATOM 253 N ASN A 17 22.266 1.995 -7.309 1.00 0.00 N ATOM 254 CA ASN A 17 22.204 1.765 -8.780 1.00 0.00 C ATOM 255 C ASN A 17 21.983 3.099 -9.495 1.00 0.00 C ATOM 256 O ASN A 17 22.796 3.522 -10.291 1.00 0.00 O ATOM 257 CB ASN A 17 21.047 0.816 -9.100 1.00 0.00 C ATOM 258 CG ASN A 17 20.879 0.709 -10.617 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.595 1.687 -11.280 1.00 0.00 O ATOM 260 ND2 ASN A 17 21.045 -0.448 -11.200 1.00 0.00 N ATOM 0 H ASN A 17 21.366 2.157 -6.857 1.00 0.00 H new ATOM 0 HA ASN A 17 23.141 1.322 -9.119 1.00 0.00 H new ATOM 0 HB2 ASN A 17 21.242 -0.169 -8.675 1.00 0.00 H new ATOM 0 HB3 ASN A 17 20.126 1.182 -8.646 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.936 -0.530 -12.211 1.00 0.00 H new ATOM 0 HD22 ASN A 17 21.283 -1.270 -10.644 1.00 0.00 H new