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= -0.0303 X(o=-0.03,f=-0.0017) USER MOD Single : A 15 ASN : amide:sc= -0.166 X(o=-0.17,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.060 -1.941 2.135 1.00 0.00 N ATOM 120 CA GLN A 8 -6.819 -1.188 1.958 1.00 0.00 C ATOM 121 C GLN A 8 -5.629 -1.990 2.476 1.00 0.00 C ATOM 122 O GLN A 8 -5.067 -1.678 3.525 1.00 0.00 O ATOM 123 CB GLN A 8 -6.906 0.141 2.710 1.00 0.00 C ATOM 124 CG GLN A 8 -8.047 0.979 2.128 1.00 0.00 C ATOM 125 CD GLN A 8 -7.582 1.685 0.860 1.00 0.00 C ATOM 126 OE1 GLN A 8 -8.086 1.405 -0.228 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.644 2.590 0.935 1.00 0.00 N ATOM 0 HA GLN A 8 -6.679 -0.996 0.894 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.077 -0.039 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.963 0.682 2.626 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.902 0.340 1.906 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.380 1.713 2.861 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.228 2.820 1.838 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.327 3.067 0.091 1.00 0.00 H new ATOM 136 N PRO A 9 -5.242 -3.009 1.757 1.00 0.00 N ATOM 137 CA PRO A 9 -4.092 -3.884 2.137 1.00 0.00 C ATOM 138 C PRO A 9 -2.766 -3.117 2.116 1.00 0.00 C ATOM 139 O PRO A 9 -2.392 -2.553 1.087 1.00 0.00 O ATOM 140 CB PRO A 9 -4.107 -4.978 1.053 1.00 0.00 C ATOM 141 CG PRO A 9 -5.457 -4.907 0.429 1.00 0.00 C ATOM 142 CD PRO A 9 -5.851 -3.447 0.501 1.00 0.00 C ATOM 0 HA PRO A 9 -4.182 -4.276 3.150 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.324 -4.808 0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.927 -5.962 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.433 -5.258 -0.603 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.171 -5.534 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.471 -2.883 -0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.934 -3.320 0.510 1.00 0.00 H new ATOM 150 N PRO A 10 -2.049 -3.088 3.214 1.00 0.00 N ATOM 151 CA PRO A 10 -0.742 -2.379 3.304 1.00 0.00 C ATOM 152 C PRO A 10 0.423 -3.281 2.914 1.00 0.00 C ATOM 153 O PRO A 10 0.599 -4.358 3.483 1.00 0.00 O ATOM 154 CB PRO A 10 -0.670 -2.030 4.782 1.00 0.00 C ATOM 155 CG PRO A 10 -1.281 -3.211 5.454 1.00 0.00 C ATOM 156 CD PRO A 10 -2.392 -3.712 4.508 1.00 0.00 C ATOM 0 HA PRO A 10 -0.675 -1.522 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.359 -1.872 5.107 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.218 -1.115 5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.537 -3.989 5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.691 -2.938 6.426 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.401 -4.800 4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.380 -3.406 4.852 1.00 0.00 H new ATOM 164 N ALA A 11 1.219 -2.840 1.951 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.630 1.517 1.00 0.00 C ATOM 166 C ALA A 11 3.632 -3.173 2.238 1.00 0.00 C ATOM 167 O ALA A 11 3.959 -1.986 2.227 1.00 0.00 O ATOM 168 CB ALA A 11 2.550 -3.489 0.005 1.00 0.00 C ATOM 0 H ALA A 11 1.098 -1.953 1.462 1.00 0.00 H new ATOM 0 HA ALA A 11 2.172 -4.675 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.407 -4.084 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.655 -3.841 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.723 -2.442 -0.244 1.00 0.00 H new ATOM 174 N PRO A 12 4.354 -4.077 2.859 1.00 0.00 N ATOM 175 CA PRO A 12 5.605 -3.729 3.584 1.00 0.00 C ATOM 176 C PRO A 12 6.772 -3.480 2.621 1.00 0.00 C ATOM 177 O PRO A 12 7.105 -4.347 1.814 1.00 0.00 O ATOM 178 CB PRO A 12 5.881 -4.963 4.450 1.00 0.00 C ATOM 179 CG PRO A 12 5.187 -6.101 3.784 1.00 0.00 C ATOM 180 CD PRO A 12 4.060 -5.518 2.936 1.00 0.00 C ATOM 0 HA PRO A 12 5.500 -2.810 4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.952 -5.152 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.508 -4.819 5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.883 -6.664 3.162 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.790 -6.795 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.036 -5.970 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.087 -5.699 3.393 1.00 0.00 H new ATOM 188 N PRO A 13 7.404 -2.332 2.692 1.00 0.00 N ATOM 189 CA PRO A 13 8.564 -2.002 1.804 1.00 0.00 C ATOM 190 C PRO A 13 9.637 -3.094 1.833 1.00 0.00 C ATOM 191 O PRO A 13 10.167 -3.416 2.897 1.00 0.00 O ATOM 192 CB PRO A 13 9.115 -0.713 2.420 1.00 0.00 C ATOM 193 CG PRO A 13 7.934 -0.074 3.042 1.00 0.00 C ATOM 194 CD PRO A 13 7.084 -1.213 3.596 1.00 0.00 C ATOM 0 HA PRO A 13 8.269 -1.908 0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.889 -0.924 3.158 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.563 -0.070 1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.233 0.611 3.835 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.375 0.510 2.310 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.341 -1.443 4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.022 -0.970 3.578 1.00 0.00 H new ATOM 202 N PRO A 14 9.976 -3.663 0.699 1.00 0.00 N ATOM 203 CA PRO A 14 11.013 -4.725 0.620 1.00 0.00 C ATOM 204 C PRO A 14 12.425 -4.145 0.546 1.00 0.00 C ATOM 205 O PRO A 14 12.658 -3.137 -0.119 1.00 0.00 O ATOM 206 CB PRO A 14 10.658 -5.466 -0.665 1.00 0.00 C ATOM 207 CG PRO A 14 10.000 -4.451 -1.543 1.00 0.00 C ATOM 208 CD PRO A 14 9.404 -3.371 -0.630 1.00 0.00 C ATOM 0 HA PRO A 14 11.020 -5.365 1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.549 -5.877 -1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.989 -6.303 -0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.722 -4.014 -2.233 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.221 -4.915 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.674 -2.371 -0.968 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.315 -3.420 -0.614 1.00 0.00 H new ATOM 216 N ASN A 15 13.361 -4.791 1.234 1.00 0.00 N ATOM 217 CA ASN A 15 14.745 -4.330 1.240 1.00 0.00 C ATOM 218 C ASN A 15 15.276 -4.214 -0.187 1.00 0.00 C ATOM 219 O ASN A 15 14.797 -4.896 -1.093 1.00 0.00 O ATOM 220 CB ASN A 15 15.616 -5.305 2.034 1.00 0.00 C ATOM 221 CG ASN A 15 17.088 -5.057 1.728 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.840 -6.002 1.484 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.548 -3.836 1.725 1.00 0.00 N ATOM 0 H ASN A 15 13.189 -5.628 1.790 1.00 0.00 H new ATOM 0 HA ASN A 15 14.780 -3.347 1.710 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.432 -5.183 3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.351 -6.331 1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.532 -3.662 1.520 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.924 -3.055 1.927 1.00 0.00 H new