USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.297 K(o=-0.3,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 116 N MET A 10 -1.438 -12.191 -2.634 1.00 0.00 N ATOM 117 CA MET A 10 -2.602 -11.373 -2.981 1.00 0.00 C ATOM 118 C MET A 10 -3.013 -10.495 -1.814 1.00 0.00 C ATOM 119 O MET A 10 -3.576 -9.437 -2.040 1.00 0.00 O ATOM 120 CB MET A 10 -3.825 -12.252 -3.375 1.00 0.00 C ATOM 121 CG MET A 10 -4.889 -11.450 -4.170 1.00 0.00 C ATOM 122 SD MET A 10 -6.408 -12.453 -4.311 1.00 0.00 S ATOM 123 CE MET A 10 -7.636 -11.303 -3.612 1.00 0.00 C ATOM 0 HA MET A 10 -2.307 -10.758 -3.831 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.486 -13.096 -3.975 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.280 -12.663 -2.474 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.105 -10.508 -3.665 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.509 -11.201 -5.161 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.621 -11.769 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.365 -11.061 -2.584 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.658 -10.389 -4.206 1.00 0.00 H new ATOM 133 N ASN A 11 -2.759 -10.912 -0.552 1.00 0.00 N ATOM 134 CA ASN A 11 -3.136 -10.074 0.585 1.00 0.00 C ATOM 135 C ASN A 11 -2.092 -9.002 0.821 1.00 0.00 C ATOM 136 O ASN A 11 -2.469 -7.871 1.086 1.00 0.00 O ATOM 137 CB ASN A 11 -3.323 -10.940 1.862 1.00 0.00 C ATOM 138 CG ASN A 11 -4.087 -12.220 1.594 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.631 -13.271 2.024 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.245 -12.191 0.898 1.00 0.00 N ATOM 0 H ASN A 11 -2.309 -11.795 -0.310 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.085 -9.589 0.356 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.345 -11.185 2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.851 -10.358 2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.756 -13.056 0.722 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.608 -11.304 0.548 1.00 0.00 H new ATOM 147 N THR A 12 -0.779 -9.326 0.740 1.00 0.00 N ATOM 148 CA THR A 12 0.236 -8.315 1.031 1.00 0.00 C ATOM 149 C THR A 12 0.145 -7.185 0.030 1.00 0.00 C ATOM 150 O THR A 12 0.236 -6.042 0.445 1.00 0.00 O ATOM 151 CB THR A 12 1.684 -8.877 1.000 1.00 0.00 C ATOM 152 OG1 THR A 12 1.890 -9.502 -0.276 1.00 0.00 O ATOM 153 CG2 THR A 12 1.935 -9.875 2.168 1.00 0.00 C ATOM 0 H THR A 12 -0.419 -10.246 0.485 1.00 0.00 H new ATOM 0 HA THR A 12 0.032 -7.963 2.042 1.00 0.00 H new ATOM 0 HB THR A 12 2.398 -8.064 1.135 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.800 -9.864 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.958 -10.248 2.115 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.783 -9.366 3.120 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.240 -10.711 2.088 1.00 0.00 H new ATOM 161 N ILE A 13 -0.034 -7.455 -1.284 1.00 0.00 N ATOM 162 CA ILE A 13 -0.141 -6.344 -2.237 1.00 0.00 C ATOM 163 C ILE A 13 -1.218 -5.378 -1.795 1.00 0.00 C ATOM 164 O ILE A 13 -1.061 -4.190 -2.019 1.00 0.00 O ATOM 165 CB ILE A 13 -0.363 -6.748 -3.734 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.697 -7.522 -3.984 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.856 -7.566 -4.258 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.919 -6.616 -4.303 1.00 0.00 C ATOM 0 H ILE A 13 -0.104 -8.389 -1.688 1.00 0.00 H new ATOM 0 HA ILE A 13 0.841 -5.871 -2.219 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.448 -5.817 -4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.550 -8.216 -4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.925 -8.121 -3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.689 -7.841 -5.300 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.760 -6.961 -4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.973 -8.469 -3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.801 -7.237 -4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.098 -5.939 -3.468 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.717 -6.036 -5.203 1.00 0.00 H new ATOM 180 N LEU A 14 -2.322 -5.845 -1.167 1.00 0.00 N ATOM 181 CA LEU A 14 -3.396 -4.926 -0.796 1.00 0.00 C ATOM 182 C LEU A 14 -2.955 -4.231 0.474 1.00 0.00 C ATOM 183 O LEU A 14 -2.843 -3.016 0.480 1.00 0.00 O ATOM 184 CB LEU A 14 -4.761 -5.679 -0.696 1.00 0.00 C ATOM 185 CG LEU A 14 -6.016 -4.802 -0.995 1.00 0.00 C ATOM 186 CD1 LEU A 14 -7.281 -5.701 -1.115 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.244 -3.710 0.088 1.00 0.00 C ATOM 0 H LEU A 14 -2.481 -6.821 -0.918 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.574 -4.164 -1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.748 -6.519 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.857 -6.096 0.306 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.835 -4.292 -1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.151 -5.079 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.143 -6.416 -1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.435 -6.239 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.129 -3.126 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.388 -4.185 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.376 -3.053 0.130 1.00 0.00 H new ATOM 199 N ASP A 15 -2.674 -4.972 1.570 1.00 0.00 N ATOM 200 CA ASP A 15 -2.306 -4.314 2.826 1.00 0.00 C ATOM 201 C ASP A 15 -1.157 -3.349 2.633 1.00 0.00 C ATOM 202 O ASP A 15 -1.240 -2.215 3.074 1.00 0.00 O ATOM 203 CB ASP A 15 -1.889 -5.358 3.901 1.00 0.00 C ATOM 204 CG ASP A 15 -1.516 -4.671 5.190 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.435 -4.125 5.858 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.304 -4.665 5.543 1.00 0.00 O ATOM 0 H ASP A 15 -2.696 -5.991 1.604 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.187 -3.766 3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.709 -6.054 4.077 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.045 -5.945 3.538 1.00 0.00 H new ATOM 211 N ASN A 16 -0.066 -3.808 1.982 1.00 0.00 N ATOM 212 CA ASN A 16 1.146 -2.999 1.870 1.00 0.00 C ATOM 213 C ASN A 16 1.044 -2.006 0.735 1.00 0.00 C ATOM 214 O ASN A 16 1.447 -0.869 0.930 1.00 0.00 O ATOM 215 CB ASN A 16 2.377 -3.931 1.670 1.00 0.00 C ATOM 216 CG ASN A 16 3.709 -3.238 1.844 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.780 -2.024 1.731 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.796 -3.995 2.123 1.00 0.00 N ATOM 0 H ASN A 16 -0.009 -4.723 1.535 1.00 0.00 H new ATOM 0 HA ASN A 16 1.268 -2.430 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.313 -4.757 2.379 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.333 -4.365 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.707 -3.553 2.245 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.704 -5.007 2.211 1.00 0.00 H new ATOM 225 N LEU A 17 0.526 -2.407 -0.454 1.00 0.00 N ATOM 226 CA LEU A 17 0.579 -1.541 -1.639 1.00 0.00 C ATOM 227 C LEU A 17 -0.789 -0.940 -1.894 1.00 0.00 C ATOM 228 O LEU A 17 -1.318 -1.067 -2.987 1.00 0.00 O ATOM 229 CB LEU A 17 1.186 -2.345 -2.836 1.00 0.00 C ATOM 230 CG LEU A 17 2.242 -1.562 -3.672 1.00 0.00 C ATOM 231 CD1 LEU A 17 2.857 -2.494 -4.756 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.647 -0.289 -4.342 1.00 0.00 C ATOM 0 H LEU A 17 0.076 -3.310 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 17 1.242 -0.689 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.648 -3.253 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.376 -2.655 -3.496 1.00 0.00 H new ATOM 0 HG LEU A 17 3.018 -1.231 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.594 -1.940 -5.337 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.339 -3.344 -4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.068 -2.852 -5.418 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.425 0.219 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.835 -0.575 -5.011 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.264 0.382 -3.573 1.00 0.00 H new ATOM 244 N ALA A 18 -1.367 -0.255 -0.877 1.00 0.00 N ATOM 245 CA ALA A 18 -2.665 0.409 -1.054 1.00 0.00 C ATOM 246 C ALA A 18 -2.922 1.363 0.092 1.00 0.00 C ATOM 247 O ALA A 18 -3.199 2.527 -0.158 1.00 0.00 O ATOM 248 CB ALA A 18 -3.869 -0.563 -1.158 1.00 0.00 C ATOM 0 H ALA A 18 -0.959 -0.153 0.052 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.592 0.935 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.788 0.009 -1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.730 -1.224 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.936 -1.157 -0.247 1.00 0.00 H new ATOM 254 N ALA A 19 -2.820 0.894 1.361 1.00 0.00 N ATOM 255 CA ALA A 19 -2.934 1.810 2.496 1.00 0.00 C ATOM 256 C ALA A 19 -1.999 2.972 2.270 1.00 0.00 C ATOM 257 O ALA A 19 -2.438 4.101 2.420 1.00 0.00 O ATOM 258 CB ALA A 19 -2.558 1.130 3.840 1.00 0.00 C ATOM 0 H ALA A 19 -2.664 -0.083 1.608 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.972 2.135 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.658 1.850 4.652 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.224 0.286 4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.528 0.777 3.793 1.00 0.00 H new