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= -0.315 K(o=-0.32,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 116 N MET A 10 -1.608 -12.284 -2.578 1.00 0.00 N ATOM 117 CA MET A 10 -2.793 -11.472 -2.871 1.00 0.00 C ATOM 118 C MET A 10 -3.082 -10.477 -1.767 1.00 0.00 C ATOM 119 O MET A 10 -3.567 -9.397 -2.064 1.00 0.00 O ATOM 120 CB MET A 10 -4.092 -12.312 -3.039 1.00 0.00 C ATOM 121 CG MET A 10 -4.124 -13.114 -4.363 1.00 0.00 C ATOM 122 SD MET A 10 -5.718 -13.990 -4.476 1.00 0.00 S ATOM 123 CE MET A 10 -5.548 -14.761 -6.116 1.00 0.00 C ATOM 0 HA MET A 10 -2.545 -10.974 -3.808 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.184 -13.002 -2.200 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.956 -11.648 -3.001 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.000 -12.444 -5.214 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.299 -13.825 -4.394 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.445 -15.338 -6.341 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.417 -13.986 -6.871 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.681 -15.421 -6.119 1.00 0.00 H new ATOM 133 N ASN A 11 -2.818 -10.820 -0.486 1.00 0.00 N ATOM 134 CA ASN A 11 -3.160 -9.912 0.608 1.00 0.00 C ATOM 135 C ASN A 11 -2.067 -8.885 0.813 1.00 0.00 C ATOM 136 O ASN A 11 -2.394 -7.743 1.089 1.00 0.00 O ATOM 137 CB ASN A 11 -3.456 -10.680 1.925 1.00 0.00 C ATOM 138 CG ASN A 11 -4.844 -11.287 1.896 1.00 0.00 C ATOM 139 OD1 ASN A 11 -5.695 -10.841 2.650 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.123 -12.294 1.041 1.00 0.00 N ATOM 0 H ASN A 11 -2.381 -11.696 -0.199 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.075 -9.390 0.327 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.714 -11.466 2.067 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.369 -10.002 2.774 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.060 -12.697 1.016 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.397 -12.651 0.420 1.00 0.00 H new ATOM 147 N THR A 12 -0.770 -9.241 0.692 1.00 0.00 N ATOM 148 CA THR A 12 0.278 -8.244 0.904 1.00 0.00 C ATOM 149 C THR A 12 0.233 -7.230 -0.213 1.00 0.00 C ATOM 150 O THR A 12 0.302 -6.047 0.074 1.00 0.00 O ATOM 151 CB THR A 12 1.695 -8.875 0.980 1.00 0.00 C ATOM 152 OG1 THR A 12 1.884 -9.674 -0.200 1.00 0.00 O ATOM 153 CG2 THR A 12 1.871 -9.726 2.266 1.00 0.00 C ATOM 0 H THR A 12 -0.441 -10.177 0.457 1.00 0.00 H new ATOM 0 HA THR A 12 0.088 -7.766 1.865 1.00 0.00 H new ATOM 0 HB THR A 12 2.448 -8.088 1.026 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.774 -10.084 -0.178 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.874 -10.152 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.728 -9.094 3.143 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.135 -10.530 2.274 1.00 0.00 H new ATOM 161 N ILE A 13 0.120 -7.643 -1.494 1.00 0.00 N ATOM 162 CA ILE A 13 0.065 -6.644 -2.566 1.00 0.00 C ATOM 163 C ILE A 13 -1.050 -5.658 -2.304 1.00 0.00 C ATOM 164 O ILE A 13 -0.878 -4.489 -2.615 1.00 0.00 O ATOM 165 CB ILE A 13 -0.036 -7.215 -4.019 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.341 -8.029 -4.291 1.00 0.00 C ATOM 167 CG2 ILE A 13 1.227 -8.062 -4.354 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.532 -7.184 -4.820 1.00 0.00 C ATOM 0 H ILE A 13 0.068 -8.616 -1.796 1.00 0.00 H new ATOM 0 HA ILE A 13 1.034 -6.145 -2.535 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.085 -6.352 -4.684 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.120 -8.814 -5.014 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.645 -8.523 -3.368 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.144 -8.454 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.116 -7.436 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.306 -8.891 -3.650 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.394 -7.831 -4.980 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.786 -6.416 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.253 -6.711 -5.762 1.00 0.00 H new ATOM 180 N LEU A 14 -2.205 -6.086 -1.742 1.00 0.00 N ATOM 181 CA LEU A 14 -3.316 -5.149 -1.562 1.00 0.00 C ATOM 182 C LEU A 14 -3.029 -4.333 -0.320 1.00 0.00 C ATOM 183 O LEU A 14 -2.992 -3.116 -0.396 1.00 0.00 O ATOM 184 CB LEU A 14 -4.689 -5.890 -1.507 1.00 0.00 C ATOM 185 CG LEU A 14 -5.894 -5.161 -2.184 1.00 0.00 C ATOM 186 CD1 LEU A 14 -6.116 -3.733 -1.621 1.00 0.00 C ATOM 187 CD2 LEU A 14 -5.786 -5.128 -3.739 1.00 0.00 C ATOM 0 H LEU A 14 -2.380 -7.038 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.396 -4.478 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.571 -6.866 -1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.940 -6.069 -0.462 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.770 -5.758 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.965 -3.271 -2.125 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.317 -3.791 -0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.222 -3.132 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.651 -4.609 -4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.875 -4.604 -4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.756 -6.148 -4.123 1.00 0.00 H new ATOM 199 N ASP A 15 -2.812 -4.980 0.846 1.00 0.00 N ATOM 200 CA ASP A 15 -2.575 -4.223 2.074 1.00 0.00 C ATOM 201 C ASP A 15 -1.388 -3.296 1.921 1.00 0.00 C ATOM 202 O ASP A 15 -1.508 -2.108 2.181 1.00 0.00 O ATOM 203 CB ASP A 15 -2.312 -5.173 3.275 1.00 0.00 C ATOM 204 CG ASP A 15 -2.015 -4.379 4.521 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.981 -4.020 5.248 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.812 -4.104 4.785 1.00 0.00 O ATOM 0 H ASP A 15 -2.798 -5.994 0.953 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.473 -3.636 2.265 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.182 -5.809 3.441 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.474 -5.832 3.048 1.00 0.00 H new ATOM 211 N ASN A 16 -0.225 -3.845 1.514 1.00 0.00 N ATOM 212 CA ASN A 16 1.004 -3.055 1.485 1.00 0.00 C ATOM 213 C ASN A 16 1.019 -2.122 0.294 1.00 0.00 C ATOM 214 O ASN A 16 1.363 -0.965 0.480 1.00 0.00 O ATOM 215 CB ASN A 16 2.249 -3.988 1.463 1.00 0.00 C ATOM 216 CG ASN A 16 3.555 -3.273 1.732 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.638 -2.072 1.537 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.603 -4.000 2.181 1.00 0.00 N ATOM 0 H ASN A 16 -0.120 -4.812 1.209 1.00 0.00 H new ATOM 0 HA ASN A 16 1.040 -2.449 2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.116 -4.773 2.207 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.307 -4.477 0.491 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.497 -3.545 2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.500 -5.003 2.334 1.00 0.00 H new ATOM 225 N LEU A 17 0.668 -2.602 -0.925 1.00 0.00 N ATOM 226 CA LEU A 17 0.877 -1.802 -2.137 1.00 0.00 C ATOM 227 C LEU A 17 -0.435 -1.205 -2.611 1.00 0.00 C ATOM 228 O LEU A 17 -0.804 -1.380 -3.760 1.00 0.00 O ATOM 229 CB LEU A 17 1.613 -2.682 -3.199 1.00 0.00 C ATOM 230 CG LEU A 17 2.704 -1.934 -4.024 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.399 -2.919 -5.006 1.00 0.00 C ATOM 232 CD2 LEU A 17 2.127 -0.721 -4.806 1.00 0.00 C ATOM 0 H LEU A 17 0.249 -3.518 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 17 1.520 -0.945 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.077 -3.527 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.873 -3.091 -3.887 1.00 0.00 H new ATOM 0 HG LEU A 17 3.435 -1.544 -3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.159 -2.387 -5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.867 -3.725 -4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.658 -3.336 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.927 -0.234 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.359 -1.066 -5.498 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.690 -0.011 -4.104 1.00 0.00 H new ATOM 244 N ALA A 18 -1.155 -0.473 -1.725 1.00 0.00 N ATOM 245 CA ALA A 18 -2.403 0.183 -2.135 1.00 0.00 C ATOM 246 C ALA A 18 -2.846 1.204 -1.106 1.00 0.00 C ATOM 247 O ALA A 18 -3.110 2.335 -1.484 1.00 0.00 O ATOM 248 CB ALA A 18 -3.580 -0.795 -2.364 1.00 0.00 C ATOM 0 H ALA A 18 -0.895 -0.329 -0.749 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.165 0.659 -3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.465 -0.235 -2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.316 -1.504 -3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.789 -1.336 -1.441 1.00 0.00 H new ATOM 254 N ALA A 19 -2.924 0.838 0.196 1.00 0.00 N ATOM 255 CA ALA A 19 -3.185 1.847 1.221 1.00 0.00 C ATOM 256 C ALA A 19 -2.256 3.021 1.006 1.00 0.00 C ATOM 257 O ALA A 19 -2.692 4.157 1.115 1.00 0.00 O ATOM 258 CB ALA A 19 -2.927 1.290 2.646 1.00 0.00 C ATOM 0 H ALA A 19 -2.813 -0.115 0.542 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.230 2.145 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.131 2.067 3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.581 0.437 2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.887 0.974 2.730 1.00 0.00 H new