USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -5.44! C(o=-5.4!,f=-5.6!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.159 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -1.489 -6.840 0.189 1.00 0.00 N ATOM 110 CA ILE A 7 -1.847 -5.533 -0.413 1.00 0.00 C ATOM 111 C ILE A 7 -0.875 -4.477 0.122 1.00 0.00 C ATOM 112 O ILE A 7 -1.101 -3.840 1.130 1.00 0.00 O ATOM 113 CB ILE A 7 -3.296 -5.273 0.017 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.919 -4.227 -0.905 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.352 -4.772 1.460 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.417 -4.135 -0.618 1.00 0.00 C ATOM 0 HA ILE A 7 -1.775 -5.509 -1.500 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.851 -6.209 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.446 -3.258 -0.748 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.752 -4.498 -1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.389 -4.594 1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.918 -5.521 2.122 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.788 -3.843 1.545 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.868 -3.390 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.882 -5.104 -0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.571 -3.845 0.421 1.00 0.00 H new ATOM 128 N ARG A 8 0.237 -4.306 -0.533 1.00 0.00 N ATOM 129 CA ARG A 8 1.231 -3.317 -0.036 1.00 0.00 C ATOM 130 C ARG A 8 0.809 -1.900 -0.410 1.00 0.00 C ATOM 131 O ARG A 8 1.581 -1.141 -0.960 1.00 0.00 O ATOM 132 CB ARG A 8 2.540 -3.696 -0.720 1.00 0.00 C ATOM 133 CG ARG A 8 3.185 -4.842 0.055 1.00 0.00 C ATOM 134 CD ARG A 8 3.924 -5.765 -0.916 1.00 0.00 C ATOM 135 NE ARG A 8 5.099 -4.972 -1.370 1.00 0.00 N ATOM 136 CZ ARG A 8 5.005 -4.219 -2.431 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.457 -4.688 -3.519 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.458 -2.995 -2.402 1.00 0.00 N ATOM 0 H ARG A 8 0.500 -4.803 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 8 1.322 -3.334 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.354 -3.995 -1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.211 -2.838 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.879 -4.447 0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.423 -5.402 0.597 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.234 -6.688 -0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.289 -6.047 -1.755 1.00 0.00 H new ATOM 0 HE ARG A 8 5.977 -5.017 -0.852 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.102 -5.644 -3.540 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.384 -4.098 -4.348 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.885 -2.629 -1.551 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.385 -2.405 -3.231 1.00 0.00 H new ATOM 152 N CYS A 9 -0.409 -1.546 -0.093 1.00 0.00 N ATOM 153 CA CYS A 9 -0.919 -0.178 -0.405 1.00 0.00 C ATOM 154 C CYS A 9 -0.279 0.358 -1.685 1.00 0.00 C ATOM 155 O CYS A 9 0.638 1.154 -1.641 1.00 0.00 O ATOM 156 CB CYS A 9 -0.513 0.677 0.796 1.00 0.00 C ATOM 157 SG CYS A 9 -1.095 2.374 0.553 1.00 0.00 S ATOM 0 H CYS A 9 -1.081 -2.155 0.375 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.996 -0.171 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.937 0.263 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.571 0.666 0.914 1.00 0.00 H new ATOM 162 N TRP A 10 -0.741 -0.072 -2.826 1.00 0.00 N ATOM 163 CA TRP A 10 -0.129 0.425 -4.093 1.00 0.00 C ATOM 164 C TRP A 10 -0.006 1.953 -4.064 1.00 0.00 C ATOM 165 O TRP A 10 0.784 2.532 -4.783 1.00 0.00 O ATOM 166 CB TRP A 10 -1.053 -0.032 -5.215 1.00 0.00 C ATOM 167 CG TRP A 10 -2.356 0.663 -5.090 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.425 0.174 -4.438 1.00 0.00 C ATOM 169 CD2 TRP A 10 -2.748 1.963 -5.614 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.452 1.086 -4.523 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.087 2.209 -5.240 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.081 2.943 -6.370 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.744 3.385 -5.600 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -2.736 4.129 -6.736 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.067 4.349 -6.352 1.00 0.00 C ATOM 0 H TRP A 10 -1.506 -0.737 -2.938 1.00 0.00 H new ATOM 0 HA TRP A 10 0.878 0.034 -4.235 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.603 0.186 -6.184 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.197 -1.111 -5.166 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.470 -0.778 -3.931 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.373 0.949 -4.106 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.057 2.782 -6.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.768 3.550 -5.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.213 4.875 -7.316 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.568 5.262 -6.637 1.00 0.00 H new ATOM 186 N ALA A 11 -0.772 2.614 -3.237 1.00 0.00 N ATOM 187 CA ALA A 11 -0.680 4.101 -3.168 1.00 0.00 C ATOM 188 C ALA A 11 0.588 4.513 -2.411 1.00 0.00 C ATOM 189 O ALA A 11 1.023 5.645 -2.480 1.00 0.00 O ATOM 190 CB ALA A 11 -1.925 4.546 -2.401 1.00 0.00 C ATOM 0 H ALA A 11 -1.455 2.190 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.629 4.556 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.927 5.632 -2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.817 4.225 -2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.919 4.099 -1.407 1.00 0.00 H new ATOM 196 N CYS A 12 1.182 3.601 -1.690 1.00 0.00 N ATOM 197 CA CYS A 12 2.421 3.939 -0.930 1.00 0.00 C ATOM 198 C CYS A 12 3.532 2.938 -1.261 1.00 0.00 C ATOM 199 O CYS A 12 4.621 3.311 -1.648 1.00 0.00 O ATOM 200 CB CYS A 12 2.027 3.830 0.543 1.00 0.00 C ATOM 201 SG CYS A 12 0.486 4.736 0.825 1.00 0.00 S ATOM 0 H CYS A 12 0.864 2.637 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 12 2.799 4.931 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.902 2.783 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.819 4.234 1.173 1.00 0.00 H new ATOM 206 N GLY A 13 3.264 1.670 -1.110 1.00 0.00 N ATOM 207 CA GLY A 13 4.304 0.647 -1.415 1.00 0.00 C ATOM 208 C GLY A 13 4.745 -0.038 -0.120 1.00 0.00 C ATOM 209 O GLY A 13 5.899 -0.378 0.049 1.00 0.00 O ATOM 0 H GLY A 13 2.370 1.298 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.909 -0.091 -2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.160 1.117 -1.899 1.00 0.00 H new ATOM 213 N LYS A 14 3.838 -0.245 0.794 1.00 0.00 N ATOM 214 CA LYS A 14 4.211 -0.911 2.074 1.00 0.00 C ATOM 215 C LYS A 14 3.233 -2.048 2.382 1.00 0.00 C ATOM 216 O LYS A 14 2.035 -1.900 2.256 1.00 0.00 O ATOM 217 CB LYS A 14 4.112 0.185 3.138 1.00 0.00 C ATOM 218 CG LYS A 14 5.516 0.677 3.495 1.00 0.00 C ATOM 219 CD LYS A 14 5.425 2.057 4.151 1.00 0.00 C ATOM 220 CE LYS A 14 5.414 1.899 5.673 1.00 0.00 C ATOM 221 NZ LYS A 14 6.171 3.074 6.188 1.00 0.00 N ATOM 0 H LYS A 14 2.856 0.018 0.710 1.00 0.00 H new ATOM 0 HA LYS A 14 5.208 -1.350 2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.508 1.013 2.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.613 -0.200 4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.998 -0.028 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.133 0.730 2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.270 2.673 3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.521 2.569 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.395 1.885 6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.884 0.963 5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.207 3.036 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.139 3.057 5.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.697 3.950 5.890 1.00 0.00 H new ATOM 235 N GLU A 15 3.741 -3.180 2.789 1.00 0.00 N ATOM 236 CA GLU A 15 2.854 -4.337 3.110 1.00 0.00 C ATOM 237 C GLU A 15 2.221 -4.136 4.492 1.00 0.00 C ATOM 238 O GLU A 15 2.909 -4.056 5.490 1.00 0.00 O ATOM 239 CB GLU A 15 3.800 -5.547 3.101 1.00 0.00 C ATOM 240 CG GLU A 15 3.299 -6.632 4.061 1.00 0.00 C ATOM 241 CD GLU A 15 4.173 -7.879 3.920 1.00 0.00 C ATOM 242 OE1 GLU A 15 5.383 -7.743 4.005 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.619 -8.948 3.727 1.00 0.00 O ATOM 0 H GLU A 15 4.738 -3.355 2.914 1.00 0.00 H new ATOM 0 HA GLU A 15 2.030 -4.459 2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.871 -5.952 2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.803 -5.233 3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.330 -6.267 5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.260 -6.876 3.841 1.00 0.00 H new ATOM 250 N GLY A 16 0.918 -4.059 4.562 1.00 0.00 N ATOM 251 CA GLY A 16 0.266 -3.865 5.889 1.00 0.00 C ATOM 252 C GLY A 16 -1.095 -3.181 5.728 1.00 0.00 C ATOM 253 O GLY A 16 -1.983 -3.368 6.535 1.00 0.00 O ATOM 0 H GLY A 16 0.283 -4.121 3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.138 -4.829 6.381 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.908 -3.262 6.531 1.00 0.00 H new ATOM 257 N HIS A 17 -1.276 -2.386 4.707 1.00 0.00 N ATOM 258 CA HIS A 17 -2.594 -1.700 4.541 1.00 0.00 C ATOM 259 C HIS A 17 -2.951 -1.526 3.066 1.00 0.00 C ATOM 260 O HIS A 17 -2.164 -1.799 2.182 1.00 0.00 O ATOM 261 CB HIS A 17 -2.418 -0.332 5.204 1.00 0.00 C ATOM 262 CG HIS A 17 -1.211 0.356 4.626 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.079 -0.048 4.928 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.079 1.422 3.764 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.925 0.760 4.263 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.272 1.674 3.539 1.00 0.00 N ATOM 0 H HIS A 17 -0.580 -2.183 3.989 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.401 -2.281 4.987 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.308 0.278 5.045 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.301 -0.451 6.281 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.897 1.977 3.329 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.001 0.680 4.309 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.676 2.400 2.948 1.00 0.00 H new ATOM 274 N SER A 18 -4.144 -1.070 2.807 1.00 0.00 N ATOM 275 CA SER A 18 -4.583 -0.864 1.400 1.00 0.00 C ATOM 276 C SER A 18 -4.604 0.627 1.070 1.00 0.00 C ATOM 277 O SER A 18 -4.777 1.461 1.936 1.00 0.00 O ATOM 278 CB SER A 18 -5.996 -1.439 1.343 1.00 0.00 C ATOM 279 OG SER A 18 -6.475 -1.371 0.006 1.00 0.00 O ATOM 0 H SER A 18 -4.838 -0.830 3.515 1.00 0.00 H new ATOM 0 HA SER A 18 -3.915 -1.342 0.683 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.995 -2.472 1.689 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.656 -0.881 2.007 1.00 0.00 H new ATOM 0 HG SER A 18 -7.382 -1.741 -0.036 1.00 0.00 H new ATOM 285 N ALA A 19 -4.436 0.972 -0.174 1.00 0.00 N ATOM 286 CA ALA A 19 -4.454 2.411 -0.551 1.00 0.00 C ATOM 287 C ALA A 19 -5.677 3.097 0.060 1.00 0.00 C ATOM 288 O ALA A 19 -5.626 4.248 0.445 1.00 0.00 O ATOM 289 CB ALA A 19 -4.539 2.416 -2.073 1.00 0.00 C ATOM 0 H ALA A 19 -4.287 0.321 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.576 2.948 -0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.557 3.445 -2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.672 1.902 -2.488 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.449 1.905 -2.388 1.00 0.00 H new ATOM 295 N ARG A 20 -6.776 2.399 0.158 1.00 0.00 N ATOM 296 CA ARG A 20 -7.997 3.014 0.752 1.00 0.00 C ATOM 297 C ARG A 20 -7.654 3.641 2.107 1.00 0.00 C ATOM 298 O ARG A 20 -8.313 4.551 2.568 1.00 0.00 O ATOM 299 CB ARG A 20 -8.987 1.861 0.925 1.00 0.00 C ATOM 300 CG ARG A 20 -9.645 1.542 -0.420 1.00 0.00 C ATOM 301 CD ARG A 20 -11.097 1.113 -0.195 1.00 0.00 C ATOM 302 NE ARG A 20 -11.028 0.051 0.846 1.00 0.00 N ATOM 303 CZ ARG A 20 -10.814 -1.189 0.500 1.00 0.00 C ATOM 304 NH1 ARG A 20 -11.393 -1.677 -0.564 1.00 0.00 N ATOM 305 NH2 ARG A 20 -10.025 -1.939 1.218 1.00 0.00 N ATOM 0 H ARG A 20 -6.881 1.431 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.410 3.805 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.471 0.980 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.747 2.128 1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.611 2.417 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.095 0.748 -0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.709 1.952 0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.544 0.736 -1.115 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.148 0.293 1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.011 -1.089 -1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.227 -2.646 -0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.575 -1.556 2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.858 -2.908 0.948 1.00 0.00 H new ATOM 319 N GLN A 21 -6.618 3.162 2.742 1.00 0.00 N ATOM 320 CA GLN A 21 -6.216 3.728 4.062 1.00 0.00 C ATOM 321 C GLN A 21 -4.795 4.289 3.974 1.00 0.00 C ATOM 322 O GLN A 21 -4.211 4.689 4.962 1.00 0.00 O ATOM 323 CB GLN A 21 -6.265 2.548 5.033 1.00 0.00 C ATOM 324 CG GLN A 21 -7.710 2.308 5.478 1.00 0.00 C ATOM 325 CD GLN A 21 -7.739 2.016 6.980 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.839 0.876 7.387 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.658 3.006 7.827 1.00 0.00 N ATOM 0 H GLN A 21 -6.031 2.400 2.402 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.867 4.542 4.381 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.868 1.653 4.554 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.636 2.751 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.321 3.183 5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.138 1.471 4.926 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.574 3.964 7.486 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.679 2.822 8.830 1.00 0.00 H new ATOM 336 N CYS A 22 -4.232 4.314 2.797 1.00 0.00 N ATOM 337 CA CYS A 22 -2.848 4.839 2.638 1.00 0.00 C ATOM 338 C CYS A 22 -2.691 6.172 3.374 1.00 0.00 C ATOM 339 O CYS A 22 -3.081 7.212 2.884 1.00 0.00 O ATOM 340 CB CYS A 22 -2.671 5.039 1.132 1.00 0.00 C ATOM 341 SG CYS A 22 -1.099 4.314 0.607 1.00 0.00 S ATOM 0 H CYS A 22 -4.674 3.992 1.936 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.104 4.160 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.496 4.573 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.692 6.102 0.891 1.00 0.00 H new