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 : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0242 F(o=-0.57,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.068 -1.995 2.195 1.00 0.00 N ATOM 120 CA GLN A 8 -6.835 -1.236 1.999 1.00 0.00 C ATOM 121 C GLN A 8 -5.631 -2.036 2.488 1.00 0.00 C ATOM 122 O GLN A 8 -5.063 -1.743 3.540 1.00 0.00 O ATOM 123 CB GLN A 8 -6.912 0.088 2.761 1.00 0.00 C ATOM 124 CG GLN A 8 -8.081 0.915 2.221 1.00 0.00 C ATOM 125 CD GLN A 8 -7.633 1.718 1.005 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.790 2.607 1.123 1.00 0.00 O ATOM 127 NE2 GLN A 8 -8.150 1.457 -0.164 1.00 0.00 N ATOM 0 HA GLN A 8 -6.717 -1.037 0.934 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.046 -0.100 3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.979 0.640 2.649 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.907 0.258 1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.450 1.587 2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.848 0.720 -0.260 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.856 1.990 -0.982 1.00 0.00 H new ATOM 136 N PRO A 9 -5.239 -3.035 1.744 1.00 0.00 N ATOM 137 CA PRO A 9 -4.077 -3.906 2.095 1.00 0.00 C ATOM 138 C PRO A 9 -2.763 -3.119 2.106 1.00 0.00 C ATOM 139 O PRO A 9 -2.395 -2.509 1.102 1.00 0.00 O ATOM 140 CB PRO A 9 -4.073 -4.958 0.970 1.00 0.00 C ATOM 141 CG PRO A 9 -5.430 -4.898 0.362 1.00 0.00 C ATOM 142 CD PRO A 9 -5.855 -3.451 0.482 1.00 0.00 C ATOM 0 HA PRO A 9 -4.163 -4.337 3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.302 -4.739 0.231 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.863 -5.953 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.409 -5.217 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.124 -5.557 0.883 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.499 -2.854 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.940 -3.349 0.509 1.00 0.00 H new ATOM 150 N PRO A 10 -2.049 -3.121 3.207 1.00 0.00 N ATOM 151 CA PRO A 10 -0.754 -2.397 3.327 1.00 0.00 C ATOM 152 C PRO A 10 0.423 -3.262 2.895 1.00 0.00 C ATOM 153 O PRO A 10 0.615 -4.362 3.413 1.00 0.00 O ATOM 154 CB PRO A 10 -0.682 -2.112 4.820 1.00 0.00 C ATOM 155 CG PRO A 10 -1.278 -3.329 5.440 1.00 0.00 C ATOM 156 CD PRO A 10 -2.385 -3.801 4.475 1.00 0.00 C ATOM 0 HA PRO A 10 -0.703 -1.510 2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.345 -1.957 5.149 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.240 -1.214 5.084 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.525 -4.105 5.579 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.689 -3.104 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.384 -4.885 4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.376 -3.519 4.832 1.00 0.00 H new ATOM 164 N ALA A 11 1.211 -2.767 1.952 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.521 1.479 1.00 0.00 C ATOM 166 C ALA A 11 3.630 -3.083 2.216 1.00 0.00 C ATOM 167 O ALA A 11 3.967 -1.899 2.221 1.00 0.00 O ATOM 168 CB ALA A 11 2.543 -3.310 -0.025 1.00 0.00 C ATOM 0 H ALA A 11 1.078 -1.860 1.505 1.00 0.00 H new ATOM 0 HA ALA A 11 2.185 -4.578 1.677 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.407 -3.878 -0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.651 -3.650 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.701 -2.251 -0.227 1.00 0.00 H new ATOM 174 N PRO A 12 4.340 -4.001 2.830 1.00 0.00 N ATOM 175 CA PRO A 12 5.590 -3.674 3.568 1.00 0.00 C ATOM 176 C PRO A 12 6.770 -3.444 2.618 1.00 0.00 C ATOM 177 O PRO A 12 7.091 -4.314 1.808 1.00 0.00 O ATOM 178 CB PRO A 12 5.835 -4.913 4.436 1.00 0.00 C ATOM 179 CG PRO A 12 5.139 -6.041 3.753 1.00 0.00 C ATOM 180 CD PRO A 12 4.033 -5.440 2.888 1.00 0.00 C ATOM 0 HA PRO A 12 5.496 -2.753 4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.902 -5.115 4.534 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.444 -4.767 5.443 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.839 -6.609 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.721 -6.733 4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.025 -5.883 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.050 -5.617 3.324 1.00 0.00 H new ATOM 188 N PRO A 13 7.425 -2.309 2.700 1.00 0.00 N ATOM 189 CA PRO A 13 8.598 -1.999 1.822 1.00 0.00 C ATOM 190 C PRO A 13 9.644 -3.117 1.849 1.00 0.00 C ATOM 191 O PRO A 13 10.159 -3.461 2.913 1.00 0.00 O ATOM 192 CB PRO A 13 9.174 -0.729 2.453 1.00 0.00 C ATOM 193 CG PRO A 13 8.003 -0.067 3.071 1.00 0.00 C ATOM 194 CD PRO A 13 7.121 -1.189 3.607 1.00 0.00 C ATOM 0 HA PRO A 13 8.314 -1.888 0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.937 -0.964 3.196 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.644 -0.090 1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.312 0.603 3.873 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.465 0.537 2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.360 -1.431 4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.065 -0.921 3.578 1.00 0.00 H new ATOM 202 N PRO A 14 9.976 -3.684 0.712 1.00 0.00 N ATOM 203 CA PRO A 14 10.988 -4.771 0.630 1.00 0.00 C ATOM 204 C PRO A 14 12.415 -4.229 0.574 1.00 0.00 C ATOM 205 O PRO A 14 12.689 -3.246 -0.115 1.00 0.00 O ATOM 206 CB PRO A 14 10.624 -5.491 -0.665 1.00 0.00 C ATOM 207 CG PRO A 14 10.000 -4.450 -1.538 1.00 0.00 C ATOM 208 CD PRO A 14 9.422 -3.367 -0.618 1.00 0.00 C ATOM 0 HA PRO A 14 10.972 -5.419 1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.508 -5.921 -1.137 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.932 -6.312 -0.477 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.740 -4.023 -2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.216 -4.887 -2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.717 -2.370 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.332 -3.391 -0.611 1.00 0.00 H new ATOM 216 N ASN A 15 13.317 -4.876 1.303 1.00 0.00 N ATOM 217 CA ASN A 15 14.712 -4.451 1.329 1.00 0.00 C ATOM 218 C ASN A 15 15.316 -4.510 -0.071 1.00 0.00 C ATOM 219 O ASN A 15 14.813 -5.218 -0.944 1.00 0.00 O ATOM 220 CB ASN A 15 15.513 -5.352 2.273 1.00 0.00 C ATOM 221 CG ASN A 15 16.041 -6.565 1.514 1.00 0.00 C ATOM 222 OD1 ASN A 15 15.211 -7.314 0.841 1.00 0.00 O flip ATOM 223 ND2 ASN A 15 17.241 -6.838 1.535 1.00 0.00 N flip ATOM 0 H ASN A 15 13.110 -5.691 1.880 1.00 0.00 H new ATOM 0 HA ASN A 15 14.754 -3.422 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 15 16.343 -4.793 2.705 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.883 -5.677 3.101 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.888 -6.251 2.062 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.588 -7.651 1.026 1.00 0.00 H new