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=-0.00703 X(o=-0.007,f=-0.007) USER MOD Single : A 15 ASN : amide:sc= -0.0341 X(o=-0.034,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.055 -2.047 1.972 1.00 0.00 N ATOM 120 CA GLN A 8 -6.849 -1.220 1.978 1.00 0.00 C ATOM 121 C GLN A 8 -5.659 -2.014 2.508 1.00 0.00 C ATOM 122 O GLN A 8 -5.139 -1.729 3.586 1.00 0.00 O ATOM 123 CB GLN A 8 -7.069 0.017 2.854 1.00 0.00 C ATOM 124 CG GLN A 8 -8.067 0.954 2.170 1.00 0.00 C ATOM 125 CD GLN A 8 -7.345 1.836 1.157 1.00 0.00 C ATOM 126 OE1 GLN A 8 -7.442 1.606 -0.048 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.624 2.838 1.577 1.00 0.00 N ATOM 0 HA GLN A 8 -6.638 -0.909 0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.444 -0.280 3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.123 0.533 3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.841 0.372 1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.565 1.575 2.915 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.545 3.026 2.576 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.139 3.434 0.906 1.00 0.00 H new ATOM 136 N PRO A 9 -5.229 -3.000 1.768 1.00 0.00 N ATOM 137 CA PRO A 9 -4.077 -3.868 2.154 1.00 0.00 C ATOM 138 C PRO A 9 -2.754 -3.096 2.135 1.00 0.00 C ATOM 139 O PRO A 9 -2.380 -2.530 1.108 1.00 0.00 O ATOM 140 CB PRO A 9 -4.080 -4.965 1.071 1.00 0.00 C ATOM 141 CG PRO A 9 -5.407 -4.868 0.399 1.00 0.00 C ATOM 142 CD PRO A 9 -5.788 -3.406 0.479 1.00 0.00 C ATOM 0 HA PRO A 9 -4.171 -4.257 3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.269 -4.814 0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.936 -5.951 1.513 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.349 -5.203 -0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.147 -5.495 0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.365 -2.831 -0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.868 -3.266 0.444 1.00 0.00 H new ATOM 150 N PRO A 10 -2.039 -3.064 3.235 1.00 0.00 N ATOM 151 CA PRO A 10 -0.736 -2.350 3.327 1.00 0.00 C ATOM 152 C PRO A 10 0.431 -3.247 2.929 1.00 0.00 C ATOM 153 O PRO A 10 0.610 -4.327 3.491 1.00 0.00 O ATOM 154 CB PRO A 10 -0.661 -2.009 4.807 1.00 0.00 C ATOM 155 CG PRO A 10 -1.271 -3.194 5.474 1.00 0.00 C ATOM 156 CD PRO A 10 -2.383 -3.691 4.527 1.00 0.00 C ATOM 0 HA PRO A 10 -0.674 -1.488 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.368 -1.853 5.130 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.209 -1.095 5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.527 -3.972 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.680 -2.926 6.448 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.393 -4.779 4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.371 -3.385 4.872 1.00 0.00 H new ATOM 164 N ALA A 11 1.223 -2.798 1.967 1.00 0.00 N ATOM 165 CA ALA A 11 2.364 -3.585 1.523 1.00 0.00 C ATOM 166 C ALA A 11 3.640 -3.132 2.240 1.00 0.00 C ATOM 167 O ALA A 11 3.970 -1.947 2.230 1.00 0.00 O ATOM 168 CB ALA A 11 2.544 -3.437 0.012 1.00 0.00 C ATOM 0 H ALA A 11 1.100 -1.907 1.485 1.00 0.00 H new ATOM 0 HA ALA A 11 2.177 -4.631 1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.400 -4.029 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.646 -3.788 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.714 -2.389 -0.233 1.00 0.00 H new ATOM 174 N PRO A 12 4.363 -4.041 2.853 1.00 0.00 N ATOM 175 CA PRO A 12 5.621 -3.701 3.571 1.00 0.00 C ATOM 176 C PRO A 12 6.786 -3.472 2.601 1.00 0.00 C ATOM 177 O PRO A 12 7.103 -4.347 1.796 1.00 0.00 O ATOM 178 CB PRO A 12 5.887 -4.932 4.444 1.00 0.00 C ATOM 179 CG PRO A 12 5.190 -6.068 3.777 1.00 0.00 C ATOM 180 CD PRO A 12 4.064 -5.481 2.930 1.00 0.00 C ATOM 0 HA PRO A 12 5.529 -2.777 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.956 -5.126 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.509 -4.782 5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.885 -6.632 3.154 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.791 -6.761 4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.038 -5.933 1.939 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.091 -5.659 3.387 1.00 0.00 H new ATOM 188 N PRO A 13 7.435 -2.332 2.663 1.00 0.00 N ATOM 189 CA PRO A 13 8.593 -2.023 1.765 1.00 0.00 C ATOM 190 C PRO A 13 9.649 -3.132 1.790 1.00 0.00 C ATOM 191 O PRO A 13 10.184 -3.456 2.850 1.00 0.00 O ATOM 192 CB PRO A 13 9.167 -0.742 2.372 1.00 0.00 C ATOM 193 CG PRO A 13 7.999 -0.081 3.001 1.00 0.00 C ATOM 194 CD PRO A 13 7.136 -1.205 3.563 1.00 0.00 C ATOM 0 HA PRO A 13 8.293 -1.927 0.722 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.943 -0.962 3.106 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.620 -0.108 1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.314 0.601 3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.445 0.510 2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.394 -1.434 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.077 -0.947 3.549 1.00 0.00 H new ATOM 202 N PRO A 14 9.967 -3.709 0.655 1.00 0.00 N ATOM 203 CA PRO A 14 10.989 -4.788 0.569 1.00 0.00 C ATOM 204 C PRO A 14 12.407 -4.233 0.455 1.00 0.00 C ATOM 205 O PRO A 14 12.600 -3.052 0.168 1.00 0.00 O ATOM 206 CB PRO A 14 10.592 -5.539 -0.700 1.00 0.00 C ATOM 207 CG PRO A 14 9.949 -4.517 -1.580 1.00 0.00 C ATOM 208 CD PRO A 14 9.388 -3.417 -0.669 1.00 0.00 C ATOM 0 HA PRO A 14 11.008 -5.415 1.460 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.463 -5.982 -1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.903 -6.354 -0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.674 -4.103 -2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.153 -4.967 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.676 -2.426 -1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.299 -3.441 -0.641 1.00 0.00 H new ATOM 216 N ASN A 15 13.393 -5.094 0.681 1.00 0.00 N ATOM 217 CA ASN A 15 14.790 -4.681 0.599 1.00 0.00 C ATOM 218 C ASN A 15 15.126 -4.212 -0.814 1.00 0.00 C ATOM 219 O ASN A 15 14.375 -4.465 -1.756 1.00 0.00 O ATOM 220 CB ASN A 15 15.702 -5.846 0.987 1.00 0.00 C ATOM 221 CG ASN A 15 17.069 -5.683 0.332 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.695 -4.630 0.454 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.572 -6.668 -0.361 1.00 0.00 N ATOM 0 H ASN A 15 13.253 -6.076 0.921 1.00 0.00 H new ATOM 0 HA ASN A 15 14.948 -3.853 1.290 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.812 -5.886 2.071 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.252 -6.789 0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.486 -6.566 -0.803 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.051 -7.539 -0.461 1.00 0.00 H new