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= -0.167 F(o=-1.2!,f=-0.17) USER MOD Single : A 15 ASN : amide:sc= -0.878! C(o=-0.88!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.064 -1.973 2.161 1.00 0.00 N ATOM 120 CA GLN A 8 -6.826 -1.215 1.984 1.00 0.00 C ATOM 121 C GLN A 8 -5.630 -2.018 2.486 1.00 0.00 C ATOM 122 O GLN A 8 -5.070 -1.722 3.542 1.00 0.00 O ATOM 123 CB GLN A 8 -6.911 0.107 2.749 1.00 0.00 C ATOM 124 CG GLN A 8 -8.062 0.944 2.185 1.00 0.00 C ATOM 125 CD GLN A 8 -7.581 1.748 0.982 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.376 2.249 0.984 1.00 0.00 O flip ATOM 127 NE2 GLN A 8 -8.323 1.926 0.016 1.00 0.00 N flip ATOM 0 HA GLN A 8 -6.694 -1.013 0.921 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.070 -0.083 3.810 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.972 0.653 2.661 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.886 0.294 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.444 1.616 2.953 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.264 1.533 0.017 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.996 2.466 -0.785 1.00 0.00 H new ATOM 136 N PRO A 9 -5.236 -3.022 1.750 1.00 0.00 N ATOM 137 CA PRO A 9 -4.081 -3.895 2.115 1.00 0.00 C ATOM 138 C PRO A 9 -2.761 -3.117 2.112 1.00 0.00 C ATOM 139 O PRO A 9 -2.390 -2.527 1.098 1.00 0.00 O ATOM 140 CB PRO A 9 -4.084 -4.966 1.007 1.00 0.00 C ATOM 141 CG PRO A 9 -5.435 -4.895 0.385 1.00 0.00 C ATOM 142 CD PRO A 9 -5.843 -3.442 0.486 1.00 0.00 C ATOM 0 HA PRO A 9 -4.170 -4.309 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.303 -4.771 0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.894 -5.957 1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.408 -5.225 -0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.143 -5.540 0.906 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.470 -2.858 -0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.927 -3.326 0.499 1.00 0.00 H new ATOM 150 N PRO A 10 -2.046 -3.107 3.213 1.00 0.00 N ATOM 151 CA PRO A 10 -0.746 -2.389 3.321 1.00 0.00 C ATOM 152 C PRO A 10 0.426 -3.270 2.904 1.00 0.00 C ATOM 153 O PRO A 10 0.612 -4.361 3.445 1.00 0.00 O ATOM 154 CB PRO A 10 -0.673 -2.078 4.807 1.00 0.00 C ATOM 155 CG PRO A 10 -1.276 -3.280 5.450 1.00 0.00 C ATOM 156 CD PRO A 10 -2.386 -3.763 4.492 1.00 0.00 C ATOM 0 HA PRO A 10 -0.689 -1.513 2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.355 -1.923 5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.226 -1.172 5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.527 -4.057 5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.686 -3.034 6.430 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.390 -4.849 4.398 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.375 -3.470 4.843 1.00 0.00 H new ATOM 164 N ALA A 11 1.216 -2.798 1.952 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.567 1.494 1.00 0.00 C ATOM 166 C ALA A 11 3.633 -3.119 2.220 1.00 0.00 C ATOM 167 O ALA A 11 3.969 -1.935 2.209 1.00 0.00 O ATOM 168 CB ALA A 11 2.544 -3.388 -0.015 1.00 0.00 C ATOM 0 H ALA A 11 1.088 -1.899 1.487 1.00 0.00 H new ATOM 0 HA ALA A 11 2.179 -4.619 1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.404 -3.968 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.650 -3.734 -0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.708 -2.334 -0.239 1.00 0.00 H new ATOM 174 N PRO A 12 4.346 -4.027 2.844 1.00 0.00 N ATOM 175 CA PRO A 12 5.598 -3.689 3.573 1.00 0.00 C ATOM 176 C PRO A 12 6.771 -3.458 2.616 1.00 0.00 C ATOM 177 O PRO A 12 7.095 -4.332 1.811 1.00 0.00 O ATOM 178 CB PRO A 12 5.854 -4.921 4.448 1.00 0.00 C ATOM 179 CG PRO A 12 5.154 -6.056 3.783 1.00 0.00 C ATOM 180 CD PRO A 12 4.040 -5.465 2.922 1.00 0.00 C ATOM 0 HA PRO A 12 5.502 -2.765 4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.922 -5.120 4.537 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.474 -4.767 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.849 -6.629 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.743 -6.741 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.022 -5.920 1.932 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.061 -5.637 3.369 1.00 0.00 H new ATOM 188 N PRO A 13 7.418 -2.318 2.686 1.00 0.00 N ATOM 189 CA PRO A 13 8.584 -2.006 1.800 1.00 0.00 C ATOM 190 C PRO A 13 9.641 -3.114 1.832 1.00 0.00 C ATOM 191 O PRO A 13 10.164 -3.442 2.898 1.00 0.00 O ATOM 192 CB PRO A 13 9.151 -0.725 2.415 1.00 0.00 C ATOM 193 CG PRO A 13 7.978 -0.067 3.033 1.00 0.00 C ATOM 194 CD PRO A 13 7.109 -1.192 3.585 1.00 0.00 C ATOM 0 HA PRO A 13 8.293 -1.909 0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.920 -0.946 3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.611 -0.090 1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.286 0.614 3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.431 0.525 2.299 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.357 -1.423 4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.050 -0.934 3.560 1.00 0.00 H new ATOM 202 N PRO A 14 9.973 -3.688 0.700 1.00 0.00 N ATOM 203 CA PRO A 14 10.996 -4.765 0.623 1.00 0.00 C ATOM 204 C PRO A 14 12.415 -4.209 0.548 1.00 0.00 C ATOM 205 O PRO A 14 12.650 -3.158 -0.048 1.00 0.00 O ATOM 206 CB PRO A 14 10.628 -5.504 -0.660 1.00 0.00 C ATOM 207 CG PRO A 14 9.991 -4.479 -1.542 1.00 0.00 C ATOM 208 CD PRO A 14 9.409 -3.390 -0.631 1.00 0.00 C ATOM 0 HA PRO A 14 10.995 -5.402 1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.511 -5.934 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.943 -6.327 -0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.723 -4.054 -2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.207 -4.930 -2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.694 -2.394 -0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.320 -3.423 -0.618 1.00 0.00 H new ATOM 216 N ASN A 15 13.358 -4.922 1.157 1.00 0.00 N ATOM 217 CA ASN A 15 14.751 -4.491 1.152 1.00 0.00 C ATOM 218 C ASN A 15 15.356 -4.653 -0.241 1.00 0.00 C ATOM 219 O ASN A 15 14.926 -5.509 -1.015 1.00 0.00 O ATOM 220 CB ASN A 15 15.553 -5.317 2.161 1.00 0.00 C ATOM 221 CG ASN A 15 14.848 -5.318 3.513 1.00 0.00 C ATOM 222 OD1 ASN A 15 13.633 -5.506 3.579 1.00 0.00 O ATOM 223 ND2 ASN A 15 15.540 -5.117 4.600 1.00 0.00 N ATOM 0 H ASN A 15 13.184 -5.794 1.657 1.00 0.00 H new ATOM 0 HA ASN A 15 14.791 -3.438 1.431 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.665 -6.339 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 15 16.556 -4.904 2.265 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.075 -5.115 5.508 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.546 -4.962 4.542 1.00 0.00 H new