USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= -0.757 K(o=-0.76,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -92:sc= 0.764 USER MOD Single : A 17 GLN : amide:sc= -0.604 K(o=-0.6,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -5.969 -1.437 3.002 1.00 0.00 N ATOM 77 CA PHE A 7 -5.190 -2.641 2.594 1.00 0.00 C ATOM 78 C PHE A 7 -4.192 -2.274 1.493 1.00 0.00 C ATOM 79 O PHE A 7 -2.994 -2.365 1.672 1.00 0.00 O ATOM 80 CB PHE A 7 -6.231 -3.629 2.070 1.00 0.00 C ATOM 81 CG PHE A 7 -6.783 -4.437 3.220 1.00 0.00 C ATOM 82 CD1 PHE A 7 -7.699 -3.859 4.107 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.377 -5.765 3.400 1.00 0.00 C ATOM 84 CE1 PHE A 7 -8.209 -4.609 5.173 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.888 -6.515 4.466 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.804 -5.937 5.353 1.00 0.00 C ATOM 0 HA PHE A 7 -4.613 -3.060 3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.037 -3.093 1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.780 -4.291 1.330 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.012 -2.835 3.969 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.670 -6.211 2.716 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.916 -4.163 5.857 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.576 -7.540 4.604 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.198 -6.515 6.176 1.00 0.00 H new ATOM 96 N PHE A 8 -4.677 -1.856 0.354 1.00 0.00 N ATOM 97 CA PHE A 8 -3.751 -1.483 -0.753 1.00 0.00 C ATOM 98 C PHE A 8 -2.839 -0.339 -0.304 1.00 0.00 C ATOM 99 O PHE A 8 -1.647 -0.346 -0.551 1.00 0.00 O ATOM 100 CB PHE A 8 -4.657 -1.032 -1.898 1.00 0.00 C ATOM 101 CG PHE A 8 -3.912 -1.148 -3.206 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.848 -0.283 -3.485 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.285 -2.121 -4.140 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.156 -0.391 -4.697 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.595 -2.229 -5.354 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.531 -1.363 -5.632 1.00 0.00 C ATOM 0 H PHE A 8 -5.670 -1.757 0.143 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.106 -2.309 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.558 -1.644 -1.925 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.976 -0.002 -1.739 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.560 0.469 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.106 -2.789 -3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.333 0.275 -4.911 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.884 -2.980 -6.075 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.999 -1.445 -6.568 1.00 0.00 H new ATOM 116 N ARG A 9 -3.389 0.643 0.356 1.00 0.00 N ATOM 117 CA ARG A 9 -2.553 1.786 0.825 1.00 0.00 C ATOM 118 C ARG A 9 -1.403 1.271 1.693 1.00 0.00 C ATOM 119 O ARG A 9 -0.258 1.635 1.505 1.00 0.00 O ATOM 120 CB ARG A 9 -3.501 2.658 1.650 1.00 0.00 C ATOM 121 CG ARG A 9 -2.800 3.967 2.020 1.00 0.00 C ATOM 122 CD ARG A 9 -3.825 5.103 2.053 1.00 0.00 C ATOM 123 NE ARG A 9 -4.075 5.438 0.625 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.348 6.343 0.029 1.00 0.00 C ATOM 125 NH1 ARG A 9 -2.187 6.676 0.524 1.00 0.00 N ATOM 126 NH2 ARG A 9 -3.782 6.916 -1.060 1.00 0.00 N ATOM 0 H ARG A 9 -4.380 0.704 0.591 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.107 2.341 -0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.407 2.867 1.082 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.806 2.129 2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.316 3.871 2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.017 4.190 1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.743 4.792 2.552 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.442 5.965 2.599 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.815 4.960 0.111 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.849 6.229 1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.618 7.383 0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.690 6.657 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.213 7.623 -1.525 1.00 0.00 H new ATOM 140 N LEU A 10 -1.697 0.423 2.641 1.00 0.00 N ATOM 141 CA LEU A 10 -0.618 -0.118 3.517 1.00 0.00 C ATOM 142 C LEU A 10 0.357 -0.957 2.689 1.00 0.00 C ATOM 143 O LEU A 10 1.559 -0.801 2.782 1.00 0.00 O ATOM 144 CB LEU A 10 -1.342 -0.992 4.542 1.00 0.00 C ATOM 145 CG LEU A 10 -1.348 -0.287 5.900 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.700 -0.501 6.582 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.237 -0.868 6.779 1.00 0.00 C ATOM 0 H LEU A 10 -2.636 0.082 2.847 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.036 0.670 3.994 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.364 -1.184 4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.847 -1.960 4.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.180 0.780 5.756 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.703 0.002 7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.492 -0.089 5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.870 -1.568 6.727 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.239 -0.367 7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.407 -1.935 6.922 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.727 -0.716 6.294 1.00 0.00 H new ATOM 159 N PHE A 11 -0.150 -1.844 1.877 1.00 0.00 N ATOM 160 CA PHE A 11 0.750 -2.689 1.042 1.00 0.00 C ATOM 161 C PHE A 11 1.714 -1.803 0.248 1.00 0.00 C ATOM 162 O PHE A 11 2.905 -2.039 0.215 1.00 0.00 O ATOM 163 CB PHE A 11 -0.182 -3.448 0.097 1.00 0.00 C ATOM 164 CG PHE A 11 -0.199 -4.911 0.472 1.00 0.00 C ATOM 165 CD1 PHE A 11 -1.106 -5.378 1.431 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.693 -5.799 -0.139 1.00 0.00 C ATOM 167 CE1 PHE A 11 -1.121 -6.733 1.779 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.678 -7.156 0.208 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.229 -7.623 1.167 1.00 0.00 C ATOM 0 H PHE A 11 -1.147 -2.020 1.756 1.00 0.00 H new ATOM 0 HA PHE A 11 1.358 -3.365 1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.189 -3.036 0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.153 -3.330 -0.933 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.794 -4.692 1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.393 -5.438 -0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.820 -7.093 2.519 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.366 -7.842 -0.264 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.241 -8.669 1.435 1.00 0.00 H new ATOM 179 N ASN A 12 1.207 -0.783 -0.391 1.00 0.00 N ATOM 180 CA ASN A 12 2.094 0.119 -1.180 1.00 0.00 C ATOM 181 C ASN A 12 3.032 0.885 -0.244 1.00 0.00 C ATOM 182 O ASN A 12 4.239 0.829 -0.376 1.00 0.00 O ATOM 183 CB ASN A 12 1.146 1.081 -1.897 1.00 0.00 C ATOM 184 CG ASN A 12 1.738 1.466 -3.253 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.014 1.743 -4.188 1.00 0.00 O ATOM 186 ND2 ASN A 12 3.035 1.495 -3.401 1.00 0.00 N ATOM 0 H ASN A 12 0.217 -0.536 -0.401 1.00 0.00 H new ATOM 0 HA ASN A 12 2.723 -0.429 -1.882 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.171 0.613 -2.034 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.989 1.973 -1.291 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.440 1.750 -4.302 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.643 1.262 -2.616 1.00 0.00 H new ATOM 193 N ARG A 13 2.488 1.600 0.702 1.00 0.00 N ATOM 194 CA ARG A 13 3.351 2.368 1.645 1.00 0.00 C ATOM 195 C ARG A 13 4.354 1.430 2.321 1.00 0.00 C ATOM 196 O ARG A 13 5.506 1.767 2.507 1.00 0.00 O ATOM 197 CB ARG A 13 2.387 2.956 2.677 1.00 0.00 C ATOM 198 CG ARG A 13 3.179 3.729 3.733 1.00 0.00 C ATOM 199 CD ARG A 13 2.641 3.390 5.125 1.00 0.00 C ATOM 200 NE ARG A 13 3.804 3.563 6.039 1.00 0.00 N ATOM 201 CZ ARG A 13 3.657 4.198 7.169 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.681 5.503 7.192 1.00 0.00 N ATOM 203 NH2 ARG A 13 3.487 3.529 8.276 1.00 0.00 N ATOM 0 H ARG A 13 1.484 1.686 0.863 1.00 0.00 H new ATOM 0 HA ARG A 13 3.928 3.143 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.672 3.617 2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.813 2.159 3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.237 3.474 3.668 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.098 4.801 3.551 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.819 4.050 5.402 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.257 2.370 5.163 1.00 0.00 H new ATOM 0 HE ARG A 13 4.716 3.185 5.781 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.815 6.026 6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.566 6.000 8.075 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.469 2.509 8.258 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.372 4.026 9.159 1.00 0.00 H new ATOM 217 N SER A 14 3.925 0.253 2.688 1.00 0.00 N ATOM 218 CA SER A 14 4.854 -0.707 3.350 1.00 0.00 C ATOM 219 C SER A 14 5.941 -1.151 2.368 1.00 0.00 C ATOM 220 O SER A 14 7.118 -1.118 2.672 1.00 0.00 O ATOM 221 CB SER A 14 3.979 -1.892 3.754 1.00 0.00 C ATOM 222 OG SER A 14 4.805 -2.944 4.234 1.00 0.00 O ATOM 0 H SER A 14 2.972 -0.085 2.558 1.00 0.00 H new ATOM 0 HA SER A 14 5.362 -0.266 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.271 -1.589 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.394 -2.234 2.901 1.00 0.00 H new ATOM 0 HG SER A 14 4.246 -3.705 4.496 1.00 0.00 H new ATOM 228 N PHE A 15 5.557 -1.565 1.192 1.00 0.00 N ATOM 229 CA PHE A 15 6.570 -2.010 0.191 1.00 0.00 C ATOM 230 C PHE A 15 7.561 -0.879 -0.095 1.00 0.00 C ATOM 231 O PHE A 15 8.762 -1.066 -0.056 1.00 0.00 O ATOM 232 CB PHE A 15 5.765 -2.348 -1.064 1.00 0.00 C ATOM 233 CG PHE A 15 5.873 -3.827 -1.349 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.391 -4.756 -0.418 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.454 -4.269 -2.543 1.00 0.00 C ATOM 236 CE1 PHE A 15 5.491 -6.127 -0.683 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.554 -5.640 -2.808 1.00 0.00 C ATOM 238 CZ PHE A 15 6.073 -6.569 -1.877 1.00 0.00 C ATOM 0 H PHE A 15 4.587 -1.615 0.880 1.00 0.00 H new ATOM 0 HA PHE A 15 7.152 -2.862 0.543 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.721 -2.069 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.138 -1.775 -1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.943 -4.415 0.503 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.825 -3.552 -3.260 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.119 -6.844 0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.002 -5.981 -3.730 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.151 -7.627 -2.080 1.00 0.00 H new ATOM 248 N THR A 16 7.069 0.296 -0.384 1.00 0.00 N ATOM 249 CA THR A 16 7.983 1.437 -0.672 1.00 0.00 C ATOM 250 C THR A 16 8.812 1.777 0.569 1.00 0.00 C ATOM 251 O THR A 16 10.007 1.981 0.493 1.00 0.00 O ATOM 252 CB THR A 16 7.060 2.602 -1.036 1.00 0.00 C ATOM 253 OG1 THR A 16 5.893 2.549 -0.227 1.00 0.00 O ATOM 254 CG2 THR A 16 6.667 2.502 -2.511 1.00 0.00 C ATOM 0 H THR A 16 6.074 0.514 -0.433 1.00 0.00 H new ATOM 0 HA THR A 16 8.688 1.210 -1.472 1.00 0.00 H new ATOM 0 HB THR A 16 7.579 3.545 -0.865 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.195 2.042 -0.692 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.010 3.332 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.563 2.543 -3.130 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.148 1.560 -2.686 1.00 0.00 H new ATOM 262 N GLN A 17 8.186 1.837 1.714 1.00 0.00 N ATOM 263 CA GLN A 17 8.939 2.163 2.959 1.00 0.00 C ATOM 264 C GLN A 17 10.069 1.152 3.173 1.00 0.00 C ATOM 265 O GLN A 17 11.203 1.516 3.416 1.00 0.00 O ATOM 266 CB GLN A 17 7.908 2.063 4.083 1.00 0.00 C ATOM 267 CG GLN A 17 8.548 2.496 5.404 1.00 0.00 C ATOM 268 CD GLN A 17 8.992 3.956 5.301 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.543 4.680 4.434 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.862 4.422 6.155 1.00 0.00 N ATOM 0 H GLN A 17 7.187 1.675 1.841 1.00 0.00 H new ATOM 0 HA GLN A 17 9.400 3.150 2.917 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.048 2.694 3.859 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.540 1.040 4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.836 2.378 6.221 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.403 1.860 5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.239 3.814 6.882 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.165 5.394 6.095 1.00 0.00 H new