USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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= -0.176 K(o=-0.18,f=-1.4!) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.032 F(o=-1.8!,f=-0.032) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.731 F(o=-5.6!,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 6.685 -0.182 4.587 1.00 0.00 N ATOM 60 CA LEU A 5 7.337 0.500 5.738 1.00 0.00 C ATOM 61 C LEU A 5 8.829 0.165 5.750 1.00 0.00 C ATOM 62 O LEU A 5 9.644 0.936 6.214 1.00 0.00 O ATOM 63 CB LEU A 5 6.697 0.016 7.039 1.00 0.00 C ATOM 64 CG LEU A 5 6.618 1.177 8.030 1.00 0.00 C ATOM 65 CD1 LEU A 5 5.861 0.729 9.282 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.032 1.615 8.420 1.00 0.00 C ATOM 0 HA LEU A 5 7.208 1.578 5.645 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.699 -0.377 6.842 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.283 -0.799 7.464 1.00 0.00 H new ATOM 0 HG LEU A 5 6.094 2.013 7.567 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.805 1.557 9.989 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.853 0.418 9.006 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.385 -0.108 9.744 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.975 2.443 9.127 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.557 0.779 8.882 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.572 1.935 7.529 1.00 0.00 H new ATOM 78 N ALA A 6 9.192 -0.982 5.244 1.00 0.00 N ATOM 79 CA ALA A 6 10.632 -1.367 5.228 1.00 0.00 C ATOM 80 C ALA A 6 11.339 -0.668 4.059 1.00 0.00 C ATOM 81 O ALA A 6 12.479 -0.263 4.171 1.00 0.00 O ATOM 82 CB ALA A 6 10.751 -2.883 5.063 1.00 0.00 C ATOM 0 H ALA A 6 8.554 -1.669 4.841 1.00 0.00 H new ATOM 0 HA ALA A 6 11.099 -1.064 6.165 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.804 -3.166 5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.251 -3.380 5.894 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.283 -3.185 4.126 1.00 0.00 H new ATOM 105 N ASN A 8 11.419 2.012 3.328 1.00 0.00 N ATOM 106 CA ASN A 8 11.984 3.230 3.954 1.00 0.00 C ATOM 107 C ASN A 8 13.501 3.076 4.087 1.00 0.00 C ATOM 108 O ASN A 8 14.261 3.946 3.710 1.00 0.00 O ATOM 109 CB ASN A 8 11.376 3.354 5.349 1.00 0.00 C ATOM 110 CG ASN A 8 11.256 4.824 5.744 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.981 5.670 4.917 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.444 5.161 6.989 1.00 0.00 N ATOM 0 HA ASN A 8 11.763 4.110 3.350 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.393 2.883 5.368 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.997 2.825 6.072 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.360 6.138 7.271 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.675 4.448 7.681 1.00 0.00 H new ATOM 119 N GLN A 9 13.946 1.974 4.623 1.00 0.00 N ATOM 120 CA GLN A 9 15.409 1.757 4.786 1.00 0.00 C ATOM 121 C GLN A 9 16.041 1.473 3.423 1.00 0.00 C ATOM 122 O GLN A 9 17.067 2.025 3.077 1.00 0.00 O ATOM 123 CB GLN A 9 15.639 0.560 5.709 1.00 0.00 C ATOM 124 CG GLN A 9 16.820 0.853 6.635 1.00 0.00 C ATOM 125 CD GLN A 9 16.920 -0.242 7.698 1.00 0.00 C ATOM 126 OE1 GLN A 9 15.933 -1.082 7.843 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 17.904 -0.331 8.406 1.00 0.00 N flip ATOM 0 H GLN A 9 13.356 1.212 4.956 1.00 0.00 H new ATOM 0 HA GLN A 9 15.864 2.649 5.217 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.742 0.362 6.296 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.838 -0.335 5.120 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.744 0.901 6.059 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.690 1.825 7.110 1.00 0.00 H new ATOM 0 HE21 GLN A 9 18.676 0.326 8.292 1.00 0.00 H new ATOM 0 HE22 GLN A 9 17.958 -1.063 9.114 1.00 0.00 H new ATOM 153 N PHE A 11 15.588 2.621 0.889 1.00 0.00 N ATOM 154 CA PHE A 11 15.791 3.922 0.203 1.00 0.00 C ATOM 155 C PHE A 11 17.287 4.185 0.004 1.00 0.00 C ATOM 156 O PHE A 11 17.697 4.754 -0.988 1.00 0.00 O ATOM 157 CB PHE A 11 15.197 5.014 1.081 1.00 0.00 C ATOM 158 CG PHE A 11 15.041 6.287 0.283 1.00 0.00 C ATOM 159 CD1 PHE A 11 16.172 6.994 -0.142 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.761 6.763 -0.030 1.00 0.00 C ATOM 161 CE1 PHE A 11 16.026 8.174 -0.880 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.615 7.944 -0.767 1.00 0.00 C ATOM 163 CZ PHE A 11 14.747 8.650 -1.192 1.00 0.00 C ATOM 0 HA PHE A 11 15.308 3.908 -0.774 1.00 0.00 H new ATOM 0 HB2 PHE A 11 14.229 4.696 1.467 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.841 5.191 1.942 1.00 0.00 H new ATOM 0 HD1 PHE A 11 17.159 6.628 0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.887 6.219 0.297 1.00 0.00 H new ATOM 0 HE1 PHE A 11 16.900 8.717 -1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.628 8.311 -1.008 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.633 9.561 -1.760 1.00 0.00 H new ATOM 173 N ALA A 12 18.103 3.788 0.941 1.00 0.00 N ATOM 174 CA ALA A 12 19.569 4.032 0.803 1.00 0.00 C ATOM 175 C ALA A 12 20.168 3.068 -0.224 1.00 0.00 C ATOM 176 O ALA A 12 21.177 3.351 -0.838 1.00 0.00 O ATOM 177 CB ALA A 12 20.248 3.821 2.158 1.00 0.00 C ATOM 0 H ALA A 12 17.820 3.306 1.795 1.00 0.00 H new ATOM 0 HA ALA A 12 19.731 5.056 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 12 21.319 3.999 2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.830 4.516 2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 12 20.079 2.798 2.494 1.00 0.00 H new ATOM 183 N ARG A 13 19.563 1.927 -0.415 1.00 0.00 N ATOM 184 CA ARG A 13 20.111 0.948 -1.400 1.00 0.00 C ATOM 185 C ARG A 13 19.576 1.257 -2.801 1.00 0.00 C ATOM 186 O ARG A 13 20.265 1.081 -3.787 1.00 0.00 O ATOM 187 CB ARG A 13 19.694 -0.467 -0.997 1.00 0.00 C ATOM 188 CG ARG A 13 20.804 -1.114 -0.164 1.00 0.00 C ATOM 189 CD ARG A 13 21.870 -1.697 -1.094 1.00 0.00 C ATOM 190 NE ARG A 13 21.249 -2.727 -1.973 1.00 0.00 N ATOM 191 CZ ARG A 13 21.982 -3.384 -2.829 1.00 0.00 C ATOM 192 NH1 ARG A 13 22.739 -4.367 -2.423 1.00 0.00 N ATOM 193 NH2 ARG A 13 21.959 -3.060 -4.093 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.715 1.630 0.067 1.00 0.00 H new ATOM 0 HA ARG A 13 21.198 1.022 -1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.768 -0.434 -0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.497 -1.066 -1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.252 -0.375 0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.388 -1.900 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.313 -0.906 -1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.676 -2.140 -0.509 1.00 0.00 H new ATOM 0 HE ARG A 13 20.249 -2.919 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.758 -4.622 -1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.312 -4.880 -3.093 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.368 -2.293 -4.412 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.532 -3.574 -4.762 1.00 0.00 H new ATOM 224 N LEU A 15 19.469 3.776 -4.392 1.00 0.00 N ATOM 225 CA LEU A 15 20.458 4.613 -5.128 1.00 0.00 C ATOM 226 C LEU A 15 21.346 3.701 -5.974 1.00 0.00 C ATOM 227 O LEU A 15 21.772 4.056 -7.056 1.00 0.00 O ATOM 228 CB LEU A 15 21.321 5.386 -4.126 1.00 0.00 C ATOM 229 CG LEU A 15 22.136 4.406 -3.275 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.403 3.980 -4.027 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.532 5.086 -1.961 1.00 0.00 C ATOM 0 HA LEU A 15 19.937 5.321 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.990 6.064 -4.656 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.688 5.999 -3.484 1.00 0.00 H new ATOM 0 HG LEU A 15 21.530 3.523 -3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.974 3.284 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.125 3.495 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.012 4.858 -4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.112 4.392 -1.353 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.133 5.970 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.634 5.381 -1.419 1.00 0.00 H new ATOM 243 N ALA A 16 21.624 2.524 -5.486 1.00 0.00 N ATOM 244 CA ALA A 16 22.481 1.578 -6.252 1.00 0.00 C ATOM 245 C ALA A 16 21.974 1.481 -7.690 1.00 0.00 C ATOM 246 O ALA A 16 22.740 1.492 -8.633 1.00 0.00 O ATOM 247 CB ALA A 16 22.413 0.197 -5.599 1.00 0.00 C ATOM 0 H ALA A 16 21.293 2.176 -4.586 1.00 0.00 H new ATOM 0 HA ALA A 16 23.510 1.936 -6.252 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.039 -0.500 -6.156 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.769 0.263 -4.571 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.382 -0.157 -5.604 1.00 0.00 H new ATOM 253 N ASN A 17 20.685 1.382 -7.864 1.00 0.00 N ATOM 254 CA ASN A 17 20.123 1.280 -9.240 1.00 0.00 C ATOM 255 C ASN A 17 19.652 2.661 -9.701 1.00 0.00 C ATOM 256 O ASN A 17 20.439 3.577 -9.830 1.00 0.00 O ATOM 257 CB ASN A 17 18.938 0.311 -9.231 1.00 0.00 C ATOM 258 CG ASN A 17 19.386 -1.033 -8.656 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.616 -1.174 -8.244 1.00 0.00 O flip ATOM 260 ND2 ASN A 17 18.609 -1.964 -8.579 1.00 0.00 N flip ATOM 0 H ASN A 17 19.996 1.367 -7.112 1.00 0.00 H new ATOM 0 HA ASN A 17 20.889 0.913 -9.923 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.123 0.721 -8.634 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.556 0.177 -10.243 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.647 -1.854 -8.901 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.918 -2.856 -8.192 1.00 0.00 H new