USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 54 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 GLN :FLIP amide:sc= -0.495 F(o=-2.4,f=-0.49) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.069 -2.001 2.035 1.00 0.00 N ATOM 120 CA GLN A 8 -6.842 -1.209 1.979 1.00 0.00 C ATOM 121 C GLN A 8 -5.657 -2.018 2.497 1.00 0.00 C ATOM 122 O GLN A 8 -5.136 -1.753 3.581 1.00 0.00 O ATOM 123 CB GLN A 8 -7.001 0.059 2.821 1.00 0.00 C ATOM 124 CG GLN A 8 -8.158 0.892 2.268 1.00 0.00 C ATOM 125 CD GLN A 8 -7.810 1.407 0.875 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.569 1.384 0.472 1.00 0.00 O flip ATOM 127 NE2 GLN A 8 -8.691 1.843 0.134 1.00 0.00 N flip ATOM 0 HA GLN A 8 -6.655 -0.936 0.940 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.192 -0.203 3.862 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.079 0.640 2.803 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.064 0.288 2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.364 1.730 2.934 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.661 1.861 0.450 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.451 2.187 -0.796 1.00 0.00 H new ATOM 136 N PRO A 9 -5.229 -2.994 1.744 1.00 0.00 N ATOM 137 CA PRO A 9 -4.081 -3.872 2.117 1.00 0.00 C ATOM 138 C PRO A 9 -2.757 -3.101 2.118 1.00 0.00 C ATOM 139 O PRO A 9 -2.378 -2.515 1.104 1.00 0.00 O ATOM 140 CB PRO A 9 -4.082 -4.949 1.015 1.00 0.00 C ATOM 141 CG PRO A 9 -5.407 -4.838 0.340 1.00 0.00 C ATOM 142 CD PRO A 9 -5.788 -3.378 0.447 1.00 0.00 C ATOM 0 HA PRO A 9 -4.179 -4.281 3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.268 -4.786 0.308 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.941 -5.943 1.440 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.345 -5.153 -0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.149 -5.475 0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.365 -2.789 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.868 -3.238 0.414 1.00 0.00 H new ATOM 150 N PRO A 10 -2.046 -3.091 3.221 1.00 0.00 N ATOM 151 CA PRO A 10 -0.743 -2.380 3.331 1.00 0.00 C ATOM 152 C PRO A 10 0.426 -3.268 2.920 1.00 0.00 C ATOM 153 O PRO A 10 0.606 -4.357 3.464 1.00 0.00 O ATOM 154 CB PRO A 10 -0.673 -2.067 4.818 1.00 0.00 C ATOM 155 CG PRO A 10 -1.284 -3.266 5.460 1.00 0.00 C ATOM 156 CD PRO A 10 -2.394 -3.743 4.500 1.00 0.00 C ATOM 0 HA PRO A 10 -0.679 -1.506 2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.355 -1.916 5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.223 -1.158 5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.540 -4.047 5.615 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.695 -3.018 6.439 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.405 -4.829 4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.382 -3.443 4.848 1.00 0.00 H new ATOM 164 N ALA A 11 1.220 -2.801 1.967 1.00 0.00 N ATOM 165 CA ALA A 11 2.363 -3.577 1.514 1.00 0.00 C ATOM 166 C ALA A 11 3.635 -3.131 2.241 1.00 0.00 C ATOM 167 O ALA A 11 3.968 -1.946 2.239 1.00 0.00 O ATOM 168 CB ALA A 11 2.547 -3.404 0.005 1.00 0.00 C ATOM 0 H ALA A 11 1.096 -1.903 1.499 1.00 0.00 H new ATOM 0 HA ALA A 11 2.179 -4.628 1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.405 -3.989 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.652 -3.749 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.715 -2.351 -0.223 1.00 0.00 H new ATOM 174 N PRO A 12 4.352 -4.043 2.855 1.00 0.00 N ATOM 175 CA PRO A 12 5.605 -3.707 3.583 1.00 0.00 C ATOM 176 C PRO A 12 6.776 -3.466 2.624 1.00 0.00 C ATOM 177 O PRO A 12 7.102 -4.333 1.814 1.00 0.00 O ATOM 178 CB PRO A 12 5.869 -4.945 4.447 1.00 0.00 C ATOM 179 CG PRO A 12 5.170 -6.077 3.773 1.00 0.00 C ATOM 180 CD PRO A 12 4.051 -5.483 2.922 1.00 0.00 C ATOM 0 HA PRO A 12 5.506 -2.788 4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.938 -5.141 4.530 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.492 -4.801 5.459 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.865 -6.642 3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.765 -6.771 4.510 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.031 -5.929 1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.074 -5.662 3.372 1.00 0.00 H new ATOM 188 N PRO A 13 7.418 -2.323 2.700 1.00 0.00 N ATOM 189 CA PRO A 13 8.582 -2.001 1.815 1.00 0.00 C ATOM 190 C PRO A 13 9.644 -3.104 1.839 1.00 0.00 C ATOM 191 O PRO A 13 10.170 -3.436 2.901 1.00 0.00 O ATOM 192 CB PRO A 13 9.146 -0.721 2.436 1.00 0.00 C ATOM 193 CG PRO A 13 7.969 -0.072 3.060 1.00 0.00 C ATOM 194 CD PRO A 13 7.108 -1.205 3.607 1.00 0.00 C ATOM 0 HA PRO A 13 8.288 -1.899 0.770 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.917 -0.942 3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.602 -0.079 1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.274 0.607 3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.417 0.521 2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.361 -1.442 4.641 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.048 -0.952 3.588 1.00 0.00 H new ATOM 202 N PRO A 14 9.978 -3.670 0.703 1.00 0.00 N ATOM 203 CA PRO A 14 11.006 -4.743 0.619 1.00 0.00 C ATOM 204 C PRO A 14 12.422 -4.179 0.545 1.00 0.00 C ATOM 205 O PRO A 14 12.683 -3.222 -0.183 1.00 0.00 O ATOM 206 CB PRO A 14 10.640 -5.476 -0.669 1.00 0.00 C ATOM 207 CG PRO A 14 9.996 -4.448 -1.543 1.00 0.00 C ATOM 208 CD PRO A 14 9.411 -3.368 -0.625 1.00 0.00 C ATOM 0 HA PRO A 14 11.009 -5.386 1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.525 -5.898 -1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.960 -6.304 -0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.725 -4.016 -2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.213 -4.899 -2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.690 -2.369 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.322 -3.406 -0.610 1.00 0.00 H new ATOM 216 N ASN A 15 13.333 -4.780 1.304 1.00 0.00 N ATOM 217 CA ASN A 15 14.720 -4.330 1.316 1.00 0.00 C ATOM 218 C ASN A 15 15.361 -4.532 -0.053 1.00 0.00 C ATOM 219 O ASN A 15 14.830 -5.255 -0.897 1.00 0.00 O ATOM 220 CB ASN A 15 15.511 -5.103 2.372 1.00 0.00 C ATOM 221 CG ASN A 15 17.007 -4.974 2.100 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.617 -5.884 1.538 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.637 -3.892 2.467 1.00 0.00 N ATOM 0 H ASN A 15 13.138 -5.574 1.914 1.00 0.00 H new ATOM 0 HA ASN A 15 14.735 -3.267 1.558 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.279 -4.719 3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.220 -6.153 2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.637 -3.799 2.288 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.130 -3.139 2.932 1.00 0.00 H new