USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=0 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 : amide:sc= -0.163 K(o=-0.16,f=-1.4) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.059 -1.956 2.224 1.00 0.00 N ATOM 120 CA GLN A 8 -6.820 -1.219 1.989 1.00 0.00 C ATOM 121 C GLN A 8 -5.618 -2.017 2.482 1.00 0.00 C ATOM 122 O GLN A 8 -5.039 -1.709 3.524 1.00 0.00 O ATOM 123 CB GLN A 8 -6.870 0.129 2.714 1.00 0.00 C ATOM 124 CG GLN A 8 -8.010 0.971 2.138 1.00 0.00 C ATOM 125 CD GLN A 8 -7.685 1.377 0.705 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.517 1.558 0.359 1.00 0.00 O ATOM 127 NE2 GLN A 8 -8.654 1.533 -0.155 1.00 0.00 N ATOM 0 HA GLN A 8 -6.716 -1.054 0.917 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.020 -0.025 3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.921 0.653 2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.940 0.404 2.162 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.163 1.859 2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.621 1.383 0.133 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.445 1.805 -1.115 1.00 0.00 H new ATOM 136 N PRO A 9 -5.240 -3.034 1.754 1.00 0.00 N ATOM 137 CA PRO A 9 -4.082 -3.906 2.112 1.00 0.00 C ATOM 138 C PRO A 9 -2.764 -3.124 2.110 1.00 0.00 C ATOM 139 O PRO A 9 -2.396 -2.530 1.096 1.00 0.00 O ATOM 140 CB PRO A 9 -4.086 -4.971 1.000 1.00 0.00 C ATOM 141 CG PRO A 9 -5.448 -4.919 0.403 1.00 0.00 C ATOM 142 CD PRO A 9 -5.870 -3.468 0.506 1.00 0.00 C ATOM 0 HA PRO A 9 -4.167 -4.325 3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.322 -4.760 0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.872 -5.961 1.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.437 -5.253 -0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.139 -5.569 0.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.523 -2.884 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.954 -3.364 0.543 1.00 0.00 H new ATOM 150 N PRO A 10 -2.047 -3.116 3.208 1.00 0.00 N ATOM 151 CA PRO A 10 -0.747 -2.396 3.316 1.00 0.00 C ATOM 152 C PRO A 10 0.426 -3.274 2.897 1.00 0.00 C ATOM 153 O PRO A 10 0.615 -4.365 3.434 1.00 0.00 O ATOM 154 CB PRO A 10 -0.674 -2.089 4.803 1.00 0.00 C ATOM 155 CG PRO A 10 -1.273 -3.294 5.443 1.00 0.00 C ATOM 156 CD PRO A 10 -2.381 -3.778 4.486 1.00 0.00 C ATOM 0 HA PRO A 10 -0.691 -1.519 2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.354 -1.932 5.129 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.230 -1.185 5.053 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.522 -4.069 5.594 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.683 -3.052 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.380 -4.864 4.388 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.371 -3.491 4.840 1.00 0.00 H new ATOM 164 N ALA A 11 1.213 -2.797 1.944 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.562 1.483 1.00 0.00 C ATOM 166 C ALA A 11 3.631 -3.112 2.209 1.00 0.00 C ATOM 167 O ALA A 11 3.969 -1.928 2.193 1.00 0.00 O ATOM 168 CB ALA A 11 2.540 -3.378 -0.026 1.00 0.00 C ATOM 0 H ALA A 11 1.081 -1.898 1.481 1.00 0.00 H new ATOM 0 HA ALA A 11 2.185 -4.615 1.701 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.402 -3.954 -0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.646 -3.726 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.700 -2.323 -0.247 1.00 0.00 H new ATOM 174 N PRO A 12 4.343 -4.018 2.837 1.00 0.00 N ATOM 175 CA PRO A 12 5.594 -3.678 3.567 1.00 0.00 C ATOM 176 C PRO A 12 6.768 -3.454 2.609 1.00 0.00 C ATOM 177 O PRO A 12 7.092 -4.332 1.810 1.00 0.00 O ATOM 178 CB PRO A 12 5.848 -4.906 4.449 1.00 0.00 C ATOM 179 CG PRO A 12 5.147 -6.043 3.788 1.00 0.00 C ATOM 180 CD PRO A 12 4.036 -5.456 2.921 1.00 0.00 C ATOM 0 HA PRO A 12 5.498 -2.752 4.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.916 -5.106 4.540 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.467 -4.747 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.843 -6.621 3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.733 -6.723 4.532 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.021 -5.916 1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.056 -5.626 3.366 1.00 0.00 H new ATOM 188 N PRO A 13 7.417 -2.314 2.674 1.00 0.00 N ATOM 189 CA PRO A 13 8.585 -2.009 1.788 1.00 0.00 C ATOM 190 C PRO A 13 9.640 -3.118 1.827 1.00 0.00 C ATOM 191 O PRO A 13 10.162 -3.440 2.894 1.00 0.00 O ATOM 192 CB PRO A 13 9.154 -0.726 2.396 1.00 0.00 C ATOM 193 CG PRO A 13 7.980 -0.062 3.009 1.00 0.00 C ATOM 194 CD PRO A 13 7.110 -1.183 3.567 1.00 0.00 C ATOM 0 HA PRO A 13 8.295 -1.917 0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.921 -0.944 3.139 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.616 -0.096 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.287 0.624 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.434 0.526 2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.358 -1.408 4.604 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.052 -0.924 3.541 1.00 0.00 H new ATOM 202 N PRO A 14 9.973 -3.699 0.697 1.00 0.00 N ATOM 203 CA PRO A 14 10.993 -4.778 0.627 1.00 0.00 C ATOM 204 C PRO A 14 12.413 -4.225 0.549 1.00 0.00 C ATOM 205 O PRO A 14 12.636 -3.129 0.033 1.00 0.00 O ATOM 206 CB PRO A 14 10.626 -5.524 -0.653 1.00 0.00 C ATOM 207 CG PRO A 14 9.989 -4.502 -1.540 1.00 0.00 C ATOM 208 CD PRO A 14 9.410 -3.407 -0.635 1.00 0.00 C ATOM 0 HA PRO A 14 10.989 -5.410 1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.510 -5.956 -1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.941 -6.346 -0.446 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.721 -4.082 -2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.204 -4.955 -2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.697 -2.413 -0.979 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.320 -3.437 -0.622 1.00 0.00 H new ATOM 216 N ASN A 15 13.371 -4.989 1.065 1.00 0.00 N ATOM 217 CA ASN A 15 14.766 -4.564 1.048 1.00 0.00 C ATOM 218 C ASN A 15 15.227 -4.295 -0.380 1.00 0.00 C ATOM 219 O ASN A 15 14.571 -4.698 -1.341 1.00 0.00 O ATOM 220 CB ASN A 15 15.648 -5.644 1.676 1.00 0.00 C ATOM 221 CG ASN A 15 17.116 -5.349 1.389 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.671 -4.383 1.910 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.783 -6.132 0.584 1.00 0.00 N ATOM 0 H ASN A 15 13.209 -5.899 1.497 1.00 0.00 H new ATOM 0 HA ASN A 15 14.853 -3.643 1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.480 -5.682 2.752 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.380 -6.622 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.766 -5.943 0.387 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.321 -6.933 0.153 1.00 0.00 H new