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= -0.422 X(o=-0.42,f=-0.29) USER MOD Single : A 15 ASN : amide:sc= -0.062 X(o=-0.062,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.050 -1.943 2.116 1.00 0.00 N ATOM 120 CA GLN A 8 -6.810 -1.190 1.944 1.00 0.00 C ATOM 121 C GLN A 8 -5.622 -1.989 2.472 1.00 0.00 C ATOM 122 O GLN A 8 -5.064 -1.670 3.523 1.00 0.00 O ATOM 123 CB GLN A 8 -6.901 0.143 2.691 1.00 0.00 C ATOM 124 CG GLN A 8 -7.732 1.128 1.867 1.00 0.00 C ATOM 125 CD GLN A 8 -7.002 1.468 0.572 1.00 0.00 C ATOM 126 OE1 GLN A 8 -7.581 1.370 -0.511 1.00 0.00 O ATOM 127 NE2 GLN A 8 -5.758 1.862 0.617 1.00 0.00 N ATOM 0 HA GLN A 8 -6.665 -1.002 0.880 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.357 -0.006 3.670 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.903 0.546 2.862 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.707 0.695 1.642 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.911 2.036 2.443 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.281 1.942 1.515 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.264 2.089 -0.246 1.00 0.00 H new ATOM 136 N PRO A 9 -5.232 -3.013 1.763 1.00 0.00 N ATOM 137 CA PRO A 9 -4.086 -3.886 2.154 1.00 0.00 C ATOM 138 C PRO A 9 -2.759 -3.120 2.126 1.00 0.00 C ATOM 139 O PRO A 9 -2.383 -2.566 1.093 1.00 0.00 O ATOM 140 CB PRO A 9 -4.100 -4.991 1.080 1.00 0.00 C ATOM 141 CG PRO A 9 -5.447 -4.920 0.450 1.00 0.00 C ATOM 142 CD PRO A 9 -5.837 -3.459 0.507 1.00 0.00 C ATOM 0 HA PRO A 9 -4.179 -4.268 3.170 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.313 -4.831 0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.926 -5.971 1.524 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.420 -5.280 -0.578 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.165 -5.540 0.986 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.451 -2.903 -0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.919 -3.329 0.510 1.00 0.00 H new ATOM 150 N PRO A 10 -2.044 -3.080 3.226 1.00 0.00 N ATOM 151 CA PRO A 10 -0.738 -2.371 3.310 1.00 0.00 C ATOM 152 C PRO A 10 0.427 -3.275 2.924 1.00 0.00 C ATOM 153 O PRO A 10 0.604 -4.349 3.500 1.00 0.00 O ATOM 154 CB PRO A 10 -0.663 -2.013 4.787 1.00 0.00 C ATOM 155 CG PRO A 10 -1.276 -3.189 5.466 1.00 0.00 C ATOM 156 CD PRO A 10 -2.389 -3.693 4.525 1.00 0.00 C ATOM 0 HA PRO A 10 -0.673 -1.518 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.366 -1.856 5.109 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.209 -1.095 5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.534 -3.967 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.684 -2.909 6.437 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.402 -4.781 4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.376 -3.381 4.867 1.00 0.00 H new ATOM 164 N ALA A 11 1.220 -2.841 1.957 1.00 0.00 N ATOM 165 CA ALA A 11 2.360 -3.634 1.524 1.00 0.00 C ATOM 166 C ALA A 11 3.634 -3.173 2.237 1.00 0.00 C ATOM 167 O ALA A 11 3.964 -1.986 2.212 1.00 0.00 O ATOM 168 CB ALA A 11 2.543 -3.506 0.011 1.00 0.00 C ATOM 0 H ALA A 11 1.099 -1.957 1.463 1.00 0.00 H new ATOM 0 HA ALA A 11 2.171 -4.677 1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.399 -4.103 -0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.646 -3.862 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.715 -2.461 -0.248 1.00 0.00 H new ATOM 174 N PRO A 12 4.357 -4.071 2.863 1.00 0.00 N ATOM 175 CA PRO A 12 5.613 -3.720 3.580 1.00 0.00 C ATOM 176 C PRO A 12 6.774 -3.480 2.610 1.00 0.00 C ATOM 177 O PRO A 12 7.101 -4.354 1.806 1.00 0.00 O ATOM 178 CB PRO A 12 5.890 -4.947 4.455 1.00 0.00 C ATOM 179 CG PRO A 12 5.189 -6.089 3.803 1.00 0.00 C ATOM 180 CD PRO A 12 4.059 -5.510 2.955 1.00 0.00 C ATOM 0 HA PRO A 12 5.514 -2.797 4.151 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.960 -5.139 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.523 -4.793 5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.880 -6.659 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.793 -6.774 4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.029 -5.972 1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.088 -5.684 3.418 1.00 0.00 H new ATOM 188 N PRO A 13 7.410 -2.333 2.670 1.00 0.00 N ATOM 189 CA PRO A 13 8.565 -2.013 1.773 1.00 0.00 C ATOM 190 C PRO A 13 9.635 -3.109 1.801 1.00 0.00 C ATOM 191 O PRO A 13 10.170 -3.427 2.862 1.00 0.00 O ATOM 192 CB PRO A 13 9.125 -0.723 2.379 1.00 0.00 C ATOM 193 CG PRO A 13 7.949 -0.075 3.004 1.00 0.00 C ATOM 194 CD PRO A 13 7.097 -1.208 3.567 1.00 0.00 C ATOM 0 HA PRO A 13 8.264 -1.924 0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.902 -0.933 3.114 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.572 -0.086 1.616 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.255 0.612 3.793 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.390 0.508 2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.356 -1.432 4.602 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.035 -0.962 3.550 1.00 0.00 H new ATOM 202 N PRO A 14 9.964 -3.683 0.667 1.00 0.00 N ATOM 203 CA PRO A 14 10.997 -4.749 0.586 1.00 0.00 C ATOM 204 C PRO A 14 12.409 -4.178 0.500 1.00 0.00 C ATOM 205 O PRO A 14 12.603 -3.035 0.088 1.00 0.00 O ATOM 206 CB PRO A 14 10.629 -5.496 -0.694 1.00 0.00 C ATOM 207 CG PRO A 14 9.971 -4.480 -1.573 1.00 0.00 C ATOM 208 CD PRO A 14 9.385 -3.396 -0.659 1.00 0.00 C ATOM 0 HA PRO A 14 11.008 -5.384 1.472 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.514 -5.915 -1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.957 -6.328 -0.484 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.692 -4.048 -2.268 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.187 -4.941 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.655 -2.398 -1.003 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.296 -3.442 -0.636 1.00 0.00 H new ATOM 216 N ASN A 15 13.393 -4.981 0.892 1.00 0.00 N ATOM 217 CA ASN A 15 14.784 -4.545 0.855 1.00 0.00 C ATOM 218 C ASN A 15 15.235 -4.321 -0.587 1.00 0.00 C ATOM 219 O ASN A 15 14.717 -4.947 -1.511 1.00 0.00 O ATOM 220 CB ASN A 15 15.677 -5.598 1.516 1.00 0.00 C ATOM 221 CG ASN A 15 15.139 -5.941 2.901 1.00 0.00 C ATOM 222 OD1 ASN A 15 14.454 -6.950 3.070 1.00 0.00 O ATOM 223 ND2 ASN A 15 15.410 -5.158 3.909 1.00 0.00 N ATOM 0 H ASN A 15 13.254 -5.931 1.237 1.00 0.00 H new ATOM 0 HA ASN A 15 14.868 -3.605 1.400 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.714 -6.495 0.898 1.00 0.00 H new ATOM 0 HB3 ASN A 15 16.698 -5.224 1.595 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.054 -5.382 4.838 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.978 -4.322 3.768 1.00 0.00 H new