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 X(o=0,f=-0.47) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 17 ASN : amide:sc=-0.00846 X(o=-0.0085,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 6.623 -0.125 4.877 1.00 0.00 N ATOM 60 CA LEU A 5 7.506 0.516 5.888 1.00 0.00 C ATOM 61 C LEU A 5 8.951 0.064 5.669 1.00 0.00 C ATOM 62 O LEU A 5 9.887 0.763 6.001 1.00 0.00 O ATOM 63 CB LEU A 5 7.056 0.098 7.289 1.00 0.00 C ATOM 64 CG LEU A 5 7.220 1.275 8.247 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.645 0.903 9.615 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.707 1.610 8.392 1.00 0.00 C ATOM 0 HA LEU A 5 7.444 1.600 5.787 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.015 -0.225 7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.646 -0.751 7.634 1.00 0.00 H new ATOM 0 HG LEU A 5 6.689 2.141 7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.762 1.743 10.299 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.587 0.663 9.512 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.176 0.037 10.010 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.826 2.450 9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.238 0.744 8.786 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.117 1.875 7.417 1.00 0.00 H new ATOM 78 N ALA A 6 9.140 -1.103 5.117 1.00 0.00 N ATOM 79 CA ALA A 6 10.526 -1.601 4.887 1.00 0.00 C ATOM 80 C ALA A 6 11.088 -0.990 3.598 1.00 0.00 C ATOM 81 O ALA A 6 12.260 -0.679 3.515 1.00 0.00 O ATOM 82 CB ALA A 6 10.507 -3.126 4.763 1.00 0.00 C ATOM 0 H ALA A 6 8.396 -1.732 4.816 1.00 0.00 H new ATOM 0 HA ALA A 6 11.157 -1.312 5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.521 -3.490 4.595 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.113 -3.561 5.682 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.874 -3.415 3.924 1.00 0.00 H new ATOM 105 N ASN A 8 11.252 1.658 2.765 1.00 0.00 N ATOM 106 CA ASN A 8 11.998 2.838 3.258 1.00 0.00 C ATOM 107 C ASN A 8 13.500 2.553 3.205 1.00 0.00 C ATOM 108 O ASN A 8 14.268 3.304 2.639 1.00 0.00 O ATOM 109 CB ASN A 8 11.587 3.055 4.712 1.00 0.00 C ATOM 110 CG ASN A 8 11.530 4.545 5.033 1.00 0.00 C ATOM 111 OD1 ASN A 8 12.290 5.328 4.499 1.00 0.00 O ATOM 112 ND2 ASN A 8 10.654 4.969 5.899 1.00 0.00 N ATOM 0 HA ASN A 8 11.780 3.715 2.648 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.613 2.600 4.893 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.297 2.561 5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.605 5.961 6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.017 4.309 6.345 1.00 0.00 H new ATOM 119 N GLN A 9 13.922 1.472 3.803 1.00 0.00 N ATOM 120 CA GLN A 9 15.370 1.131 3.805 1.00 0.00 C ATOM 121 C GLN A 9 15.836 0.810 2.383 1.00 0.00 C ATOM 122 O GLN A 9 16.873 1.265 1.944 1.00 0.00 O ATOM 123 CB GLN A 9 15.600 -0.089 4.695 1.00 0.00 C ATOM 124 CG GLN A 9 16.933 0.060 5.425 1.00 0.00 C ATOM 125 CD GLN A 9 17.287 -1.256 6.121 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.374 -2.287 5.485 1.00 0.00 O ATOM 127 NE2 GLN A 9 17.497 -1.263 7.408 1.00 0.00 N ATOM 0 H GLN A 9 13.322 0.808 4.292 1.00 0.00 H new ATOM 0 HA GLN A 9 15.936 1.982 4.185 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.787 -0.186 5.415 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.602 -0.997 4.092 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.717 0.332 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.870 0.865 6.157 1.00 0.00 H new ATOM 0 HE21 GLN A 9 17.424 -0.397 7.941 1.00 0.00 H new ATOM 0 HE22 GLN A 9 17.735 -2.135 7.881 1.00 0.00 H new ATOM 153 N PHE A 11 15.205 1.975 -0.292 1.00 0.00 N ATOM 154 CA PHE A 11 15.523 3.263 -0.953 1.00 0.00 C ATOM 155 C PHE A 11 16.990 3.657 -0.740 1.00 0.00 C ATOM 156 O PHE A 11 17.708 3.944 -1.676 1.00 0.00 O ATOM 157 CB PHE A 11 14.626 4.308 -0.321 1.00 0.00 C ATOM 158 CG PHE A 11 14.704 5.602 -1.098 1.00 0.00 C ATOM 159 CD1 PHE A 11 14.292 5.644 -2.436 1.00 0.00 C ATOM 160 CD2 PHE A 11 15.189 6.760 -0.479 1.00 0.00 C ATOM 161 CE1 PHE A 11 14.365 6.844 -3.154 1.00 0.00 C ATOM 162 CE2 PHE A 11 15.261 7.960 -1.197 1.00 0.00 C ATOM 163 CZ PHE A 11 14.850 8.002 -2.534 1.00 0.00 C ATOM 0 HA PHE A 11 15.362 3.180 -2.028 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.597 3.950 -0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.926 4.478 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.918 4.751 -2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 11 15.508 6.728 0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.047 6.876 -4.186 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.634 8.854 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.907 8.928 -3.088 1.00 0.00 H new ATOM 173 N ALA A 12 17.423 3.706 0.486 1.00 0.00 N ATOM 174 CA ALA A 12 18.829 4.121 0.776 1.00 0.00 C ATOM 175 C ALA A 12 19.833 3.354 -0.095 1.00 0.00 C ATOM 176 O ALA A 12 20.796 3.912 -0.572 1.00 0.00 O ATOM 177 CB ALA A 12 19.140 3.855 2.250 1.00 0.00 C ATOM 0 H ALA A 12 16.863 3.476 1.307 1.00 0.00 H new ATOM 0 HA ALA A 12 18.922 5.183 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.165 4.156 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.454 4.427 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.022 2.792 2.461 1.00 0.00 H new ATOM 183 N ARG A 13 19.648 2.081 -0.280 1.00 0.00 N ATOM 184 CA ARG A 13 20.630 1.301 -1.093 1.00 0.00 C ATOM 185 C ARG A 13 20.281 1.328 -2.579 1.00 0.00 C ATOM 186 O ARG A 13 21.130 1.515 -3.427 1.00 0.00 O ATOM 187 CB ARG A 13 20.612 -0.149 -0.628 1.00 0.00 C ATOM 188 CG ARG A 13 21.443 -0.301 0.647 1.00 0.00 C ATOM 189 CD ARG A 13 22.923 -0.442 0.283 1.00 0.00 C ATOM 190 NE ARG A 13 23.718 -0.660 1.524 1.00 0.00 N ATOM 191 CZ ARG A 13 25.011 -0.830 1.450 1.00 0.00 C ATOM 192 NH1 ARG A 13 25.619 -0.725 0.302 1.00 0.00 N ATOM 193 NH2 ARG A 13 25.694 -1.105 2.528 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.865 1.544 0.092 1.00 0.00 H new ATOM 0 HA ARG A 13 21.613 1.753 -0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.586 -0.467 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.010 -0.795 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.298 0.565 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.111 -1.175 1.207 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.062 -1.277 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 13 23.270 0.454 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 13 23.253 -0.677 2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.085 -0.510 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.629 -0.858 0.246 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.218 -1.187 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.704 -1.238 2.472 1.00 0.00 H new ATOM 224 N LEU A 15 19.294 3.391 -4.381 1.00 0.00 N ATOM 225 CA LEU A 15 19.892 4.603 -5.010 1.00 0.00 C ATOM 226 C LEU A 15 21.241 4.233 -5.631 1.00 0.00 C ATOM 227 O LEU A 15 21.629 4.759 -6.655 1.00 0.00 O ATOM 228 CB LEU A 15 20.087 5.694 -3.950 1.00 0.00 C ATOM 229 CG LEU A 15 21.169 5.277 -2.943 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.562 5.552 -3.522 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.989 6.090 -1.658 1.00 0.00 C ATOM 0 HA LEU A 15 19.226 4.980 -5.786 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.371 6.630 -4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.147 5.875 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 15 21.075 4.212 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.322 5.253 -2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.692 4.983 -4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.664 6.616 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.752 5.802 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.085 7.152 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.001 5.895 -1.240 1.00 0.00 H new ATOM 243 N ALA A 16 21.954 3.327 -5.020 1.00 0.00 N ATOM 244 CA ALA A 16 23.276 2.917 -5.574 1.00 0.00 C ATOM 245 C ALA A 16 23.159 2.723 -7.088 1.00 0.00 C ATOM 246 O ALA A 16 24.120 2.868 -7.817 1.00 0.00 O ATOM 247 CB ALA A 16 23.713 1.602 -4.924 1.00 0.00 C ATOM 0 H ALA A 16 21.678 2.852 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 16 24.014 3.691 -5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.679 1.300 -5.328 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.797 1.739 -3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.974 0.829 -5.135 1.00 0.00 H new ATOM 253 N ASN A 17 21.989 2.399 -7.567 1.00 0.00 N ATOM 254 CA ASN A 17 21.815 2.197 -9.033 1.00 0.00 C ATOM 255 C ASN A 17 23.018 1.433 -9.589 1.00 0.00 C ATOM 256 O ASN A 17 23.925 2.018 -10.148 1.00 0.00 O ATOM 257 CB ASN A 17 21.708 3.559 -9.725 1.00 0.00 C ATOM 258 CG ASN A 17 21.122 3.377 -11.127 1.00 0.00 C ATOM 259 OD1 ASN A 17 21.767 2.833 -12.002 1.00 0.00 O ATOM 260 ND2 ASN A 17 19.917 3.809 -11.378 1.00 0.00 N ATOM 0 H ASN A 17 21.147 2.266 -7.007 1.00 0.00 H new ATOM 0 HA ASN A 17 20.906 1.624 -9.217 1.00 0.00 H new ATOM 0 HB2 ASN A 17 21.076 4.227 -9.140 1.00 0.00 H new ATOM 0 HB3 ASN A 17 22.692 4.024 -9.788 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.516 3.690 -12.308 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.376 4.265 -10.644 1.00 0.00 H new