USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 Set 1.1: A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -10.162 2.687 -2.365 1.00 0.00 N ATOM 108 CA LEU A 6 -9.429 1.549 -1.827 1.00 0.00 C ATOM 109 C LEU A 6 -8.133 2.006 -1.164 1.00 0.00 C ATOM 110 O LEU A 6 -7.121 1.305 -1.202 1.00 0.00 O ATOM 111 CB LEU A 6 -9.124 0.544 -2.937 1.00 0.00 C ATOM 112 CG LEU A 6 -9.035 -0.915 -2.483 1.00 0.00 C ATOM 113 CD1 LEU A 6 -10.366 -1.620 -2.692 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.924 -1.641 -3.227 1.00 0.00 C ATOM 0 HA LEU A 6 -10.051 1.067 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.897 0.624 -3.701 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.180 0.820 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.801 -0.929 -1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.284 -2.656 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.140 -1.116 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.629 -1.594 -3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.877 -2.677 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.127 -1.617 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.971 -1.151 -3.027 1.00 0.00 H new ATOM 126 N VAL A 7 -8.172 3.190 -0.559 1.00 0.00 N ATOM 127 CA VAL A 7 -7.004 3.751 0.112 1.00 0.00 C ATOM 128 C VAL A 7 -6.579 2.903 1.312 1.00 0.00 C ATOM 129 O VAL A 7 -5.422 2.493 1.404 1.00 0.00 O ATOM 130 CB VAL A 7 -7.263 5.195 0.580 1.00 0.00 C ATOM 131 CG1 VAL A 7 -5.978 5.834 1.081 1.00 0.00 C ATOM 132 CG2 VAL A 7 -7.872 6.019 -0.544 1.00 0.00 C ATOM 0 H VAL A 7 -9.003 3.781 -0.520 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.198 3.752 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.973 5.167 1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.182 6.854 1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.587 5.256 1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.242 5.850 0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.048 7.036 -0.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.188 6.040 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.817 5.572 -0.852 1.00 0.00 H new ATOM 142 N PRO A 8 -7.501 2.630 2.258 1.00 0.00 N ATOM 143 CA PRO A 8 -7.189 1.833 3.450 1.00 0.00 C ATOM 144 C PRO A 8 -6.611 0.463 3.109 1.00 0.00 C ATOM 145 O PRO A 8 -5.940 -0.158 3.933 1.00 0.00 O ATOM 146 CB PRO A 8 -8.544 1.681 4.161 1.00 0.00 C ATOM 147 CG PRO A 8 -9.570 2.072 3.151 1.00 0.00 C ATOM 148 CD PRO A 8 -8.904 3.073 2.254 1.00 0.00 C ATOM 0 HA PRO A 8 -6.427 2.317 4.061 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.697 0.656 4.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.598 2.319 5.043 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.910 1.205 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.448 2.503 3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.329 3.063 1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.009 4.089 2.634 1.00 0.00 H new ATOM 156 N VAL A 9 -6.872 -0.007 1.892 1.00 0.00 N ATOM 157 CA VAL A 9 -6.372 -1.307 1.456 1.00 0.00 C ATOM 158 C VAL A 9 -5.056 -1.167 0.699 1.00 0.00 C ATOM 159 O VAL A 9 -4.211 -2.058 0.737 1.00 0.00 O ATOM 160 CB VAL A 9 -7.384 -2.039 0.553 1.00 0.00 C ATOM 161 CG1 VAL A 9 -7.113 -3.535 0.555 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.812 -1.750 0.992 1.00 0.00 C ATOM 0 H VAL A 9 -7.424 0.490 1.193 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.215 -1.893 2.361 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.264 -1.668 -0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.837 -4.037 -0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.106 -3.723 0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.202 -3.920 1.571 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.507 -2.278 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.952 -2.087 2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.001 -0.678 0.932 1.00 0.00 H new ATOM 172 N ALA A 10 -4.889 -0.042 0.007 1.00 0.00 N ATOM 173 CA ALA A 10 -3.675 0.210 -0.761 1.00 0.00 C ATOM 174 C ALA A 10 -2.429 -0.039 0.081 1.00 0.00 C ATOM 175 O ALA A 10 -1.412 -0.513 -0.423 1.00 0.00 O ATOM 176 CB ALA A 10 -3.670 1.632 -1.301 1.00 0.00 C ATOM 0 H ALA A 10 -5.579 0.708 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.661 -0.485 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.757 1.801 -1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.534 1.778 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.715 2.337 -0.471 1.00 0.00 H new ATOM 182 N ILE A 11 -2.514 0.277 1.367 1.00 0.00 N ATOM 183 CA ILE A 11 -1.389 0.084 2.272 1.00 0.00 C ATOM 184 C ILE A 11 -1.442 -1.287 2.941 1.00 0.00 C ATOM 185 O ILE A 11 -0.822 -1.504 3.983 1.00 0.00 O ATOM 186 CB ILE A 11 -1.340 1.173 3.364 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.743 2.533 2.786 1.00 0.00 C ATOM 188 CG2 ILE A 11 0.051 1.246 3.977 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.126 2.984 3.209 1.00 0.00 C ATOM 0 H ILE A 11 -3.348 0.667 1.806 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.488 0.154 1.662 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.051 0.909 4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.014 3.281 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.703 2.483 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.070 2.019 4.746 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.303 0.284 4.423 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.778 1.488 3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.345 3.954 2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.865 2.256 2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.165 3.067 4.295 1.00 0.00 H new ATOM 201 N ASN A 12 -2.180 -2.214 2.337 1.00 0.00 N ATOM 202 CA ASN A 12 -2.302 -3.560 2.877 1.00 0.00 C ATOM 203 C ASN A 12 -1.535 -4.555 2.011 1.00 0.00 C ATOM 204 O ASN A 12 -0.945 -5.509 2.518 1.00 0.00 O ATOM 205 CB ASN A 12 -3.773 -3.963 2.960 1.00 0.00 C ATOM 206 CG ASN A 12 -3.964 -5.360 3.519 1.00 0.00 C ATOM 207 OD1 ASN A 12 -4.209 -6.310 2.776 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.851 -5.490 4.836 1.00 0.00 N ATOM 0 H ASN A 12 -2.701 -2.056 1.475 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.875 -3.570 3.880 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.307 -3.249 3.587 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.217 -3.909 1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.968 -6.406 5.270 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.647 -4.674 5.413 1.00 0.00 H new ATOM 215 N THR A 13 -1.550 -4.325 0.701 1.00 0.00 N ATOM 216 CA THR A 13 -0.859 -5.202 -0.237 1.00 0.00 C ATOM 217 C THR A 13 0.188 -4.439 -1.051 1.00 0.00 C ATOM 218 O THR A 13 1.025 -5.048 -1.718 1.00 0.00 O ATOM 219 CB THR A 13 -1.863 -5.867 -1.177 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.856 -6.559 -0.443 1.00 0.00 O ATOM 221 CG2 THR A 13 -1.226 -6.855 -2.130 1.00 0.00 C ATOM 0 H THR A 13 -2.033 -3.539 0.266 1.00 0.00 H new ATOM 0 HA THR A 13 -0.344 -5.968 0.344 1.00 0.00 H new ATOM 0 HB THR A 13 -2.297 -5.053 -1.758 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.490 -6.976 -1.063 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.994 -7.291 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.489 -6.342 -2.747 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.736 -7.645 -1.561 1.00 0.00 H new ATOM 229 N VAL A 14 0.144 -3.109 -0.997 1.00 0.00 N ATOM 230 CA VAL A 14 1.097 -2.287 -1.733 1.00 0.00 C ATOM 231 C VAL A 14 2.143 -1.691 -0.796 1.00 0.00 C ATOM 232 O VAL A 14 3.194 -1.225 -1.239 1.00 0.00 O ATOM 233 CB VAL A 14 0.395 -1.145 -2.499 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.297 -0.604 -3.596 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.932 -1.619 -3.078 1.00 0.00 C ATOM 0 H VAL A 14 -0.539 -2.581 -0.453 1.00 0.00 H new ATOM 0 HA VAL A 14 1.586 -2.942 -2.454 1.00 0.00 H new ATOM 0 HB VAL A 14 0.189 -0.338 -1.796 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.785 0.200 -4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.217 -0.220 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.537 -1.404 -4.297 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.409 -0.798 -3.613 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.754 -2.446 -3.765 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.583 -1.952 -2.270 1.00 0.00 H new ATOM 245 N ALA A 15 1.850 -1.707 0.501 1.00 0.00 N ATOM 246 CA ALA A 15 2.757 -1.170 1.502 1.00 0.00 C ATOM 247 C ALA A 15 3.932 -2.111 1.749 1.00 0.00 C ATOM 248 O ALA A 15 5.037 -1.671 2.071 1.00 0.00 O ATOM 249 CB ALA A 15 2.007 -0.908 2.799 1.00 0.00 C ATOM 0 H ALA A 15 0.985 -2.090 0.882 1.00 0.00 H new ATOM 0 HA ALA A 15 3.158 -0.229 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.695 -0.506 3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.208 -0.189 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.580 -1.841 3.167 1.00 0.00 H new ATOM 255 N ALA A 16 3.687 -3.410 1.607 1.00 0.00 N ATOM 256 CA ALA A 16 4.725 -4.412 1.824 1.00 0.00 C ATOM 257 C ALA A 16 5.584 -4.607 0.579 1.00 0.00 C ATOM 258 O ALA A 16 6.738 -5.024 0.672 1.00 0.00 O ATOM 259 CB ALA A 16 4.100 -5.733 2.245 1.00 0.00 C ATOM 0 H ALA A 16 2.779 -3.793 1.343 1.00 0.00 H new ATOM 0 HA ALA A 16 5.374 -4.053 2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.885 -6.473 2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.541 -5.593 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.426 -6.082 1.463 1.00 0.00 H new ATOM 265 N GLY A 17 5.017 -4.311 -0.586 1.00 0.00 N ATOM 266 CA GLY A 17 5.752 -4.471 -1.827 1.00 0.00 C ATOM 267 C GLY A 17 6.327 -3.166 -2.346 1.00 0.00 C ATOM 268 O GLY A 17 7.532 -2.931 -2.258 1.00 0.00 O ATOM 0 H GLY A 17 4.064 -3.964 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.562 -5.184 -1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.091 -4.897 -2.582 1.00 0.00 H new