USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 11 MET CE :methyl -160:sc= -0.76 (180deg=-2.38) USER MOD Single : A 12 GLN : amide:sc= -1.13 K(o=-1.1,f=-4!) USER MOD Single : A 13 MET CE :methyl -166:sc=-0.00163 (180deg=-0.0989) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.572 F(o=-1.2,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.967 -0.370 -1.813 1.00 0.00 N ATOM 110 CA CYS A 7 -7.891 -0.420 -0.828 1.00 0.00 C ATOM 111 C CYS A 7 -7.912 -1.739 -0.058 1.00 0.00 C ATOM 112 O CYS A 7 -8.363 -1.791 1.086 1.00 0.00 O ATOM 113 CB CYS A 7 -8.009 0.753 0.147 1.00 0.00 C ATOM 114 SG CYS A 7 -7.947 2.391 -0.650 1.00 0.00 S ATOM 0 HA CYS A 7 -6.943 -0.348 -1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.947 0.663 0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.204 0.686 0.879 1.00 0.00 H new ATOM 119 N PRO A 8 -7.424 -2.828 -0.676 1.00 0.00 N ATOM 120 CA PRO A 8 -7.389 -4.150 -0.044 1.00 0.00 C ATOM 121 C PRO A 8 -6.462 -4.182 1.167 1.00 0.00 C ATOM 122 O PRO A 8 -5.787 -3.199 1.471 1.00 0.00 O ATOM 123 CB PRO A 8 -6.854 -5.076 -1.146 1.00 0.00 C ATOM 124 CG PRO A 8 -7.001 -4.306 -2.415 1.00 0.00 C ATOM 125 CD PRO A 8 -6.867 -2.860 -2.038 1.00 0.00 C ATOM 0 HA PRO A 8 -8.370 -4.443 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.812 -5.341 -0.965 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.418 -6.008 -1.184 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.237 -4.594 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.968 -4.500 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.828 -2.531 -2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.420 -2.211 -2.717 1.00 0.00 H new ATOM 133 N ASP A 9 -6.432 -5.320 1.854 1.00 0.00 N ATOM 134 CA ASP A 9 -5.585 -5.481 3.029 1.00 0.00 C ATOM 135 C ASP A 9 -4.112 -5.501 2.634 1.00 0.00 C ATOM 136 O ASP A 9 -3.509 -6.567 2.509 1.00 0.00 O ATOM 137 CB ASP A 9 -5.945 -6.767 3.772 1.00 0.00 C ATOM 138 CG ASP A 9 -5.904 -7.986 2.870 1.00 0.00 C ATOM 139 OD1 ASP A 9 -6.826 -8.141 2.041 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.952 -8.785 2.993 1.00 0.00 O ATOM 0 H ASP A 9 -6.985 -6.144 1.617 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.755 -4.631 3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.254 -6.909 4.603 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.942 -6.669 4.201 1.00 0.00 H new ATOM 145 N GLY A 10 -3.540 -4.319 2.436 1.00 0.00 N ATOM 146 CA GLY A 10 -2.143 -4.225 2.055 1.00 0.00 C ATOM 147 C GLY A 10 -1.835 -2.962 1.273 1.00 0.00 C ATOM 148 O GLY A 10 -0.685 -2.525 1.218 1.00 0.00 O ATOM 0 H GLY A 10 -4.019 -3.424 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.523 -4.253 2.951 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.875 -5.094 1.454 1.00 0.00 H new ATOM 152 N MET A 11 -2.861 -2.372 0.666 1.00 0.00 N ATOM 153 CA MET A 11 -2.689 -1.153 -0.113 1.00 0.00 C ATOM 154 C MET A 11 -3.109 0.067 0.699 1.00 0.00 C ATOM 155 O MET A 11 -4.261 0.181 1.115 1.00 0.00 O ATOM 156 CB MET A 11 -3.505 -1.228 -1.404 1.00 0.00 C ATOM 157 CG MET A 11 -3.141 -2.410 -2.287 1.00 0.00 C ATOM 158 SD MET A 11 -3.205 -2.012 -4.044 1.00 0.00 S ATOM 159 CE MET A 11 -4.500 -3.122 -4.593 1.00 0.00 C ATOM 0 H MET A 11 -3.819 -2.719 0.700 1.00 0.00 H new ATOM 0 HA MET A 11 -1.633 -1.056 -0.367 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.564 -1.286 -1.152 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.362 -0.306 -1.968 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.138 -2.753 -2.033 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.822 -3.236 -2.081 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.424 -3.264 -5.671 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.392 -4.084 -4.091 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.473 -2.694 -4.351 1.00 0.00 H new ATOM 169 N GLN A 12 -2.165 0.974 0.923 1.00 0.00 N ATOM 170 CA GLN A 12 -2.440 2.183 1.689 1.00 0.00 C ATOM 171 C GLN A 12 -2.639 3.380 0.765 1.00 0.00 C ATOM 172 O GLN A 12 -2.073 3.437 -0.326 1.00 0.00 O ATOM 173 CB GLN A 12 -1.297 2.463 2.666 1.00 0.00 C ATOM 174 CG GLN A 12 0.062 2.587 1.995 1.00 0.00 C ATOM 175 CD GLN A 12 0.665 3.970 2.145 1.00 0.00 C ATOM 176 OE1 GLN A 12 -0.027 4.926 2.496 1.00 0.00 O ATOM 177 NE2 GLN A 12 1.960 4.082 1.878 1.00 0.00 N ATOM 0 H GLN A 12 -1.205 0.895 0.586 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.360 2.025 2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.511 3.385 3.207 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.257 1.662 3.404 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.742 1.850 2.422 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.038 2.352 0.935 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.494 3.262 1.590 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.421 4.988 1.961 1.00 0.00 H new ATOM 186 N MET A 13 -3.448 4.335 1.212 1.00 0.00 N ATOM 187 CA MET A 13 -3.723 5.533 0.425 1.00 0.00 C ATOM 188 C MET A 13 -2.460 6.370 0.252 1.00 0.00 C ATOM 189 O MET A 13 -1.552 6.320 1.082 1.00 0.00 O ATOM 190 CB MET A 13 -4.815 6.368 1.095 1.00 0.00 C ATOM 191 CG MET A 13 -6.039 5.561 1.500 1.00 0.00 C ATOM 192 SD MET A 13 -6.716 6.072 3.090 1.00 0.00 S ATOM 193 CE MET A 13 -5.477 5.424 4.209 1.00 0.00 C ATOM 0 H MET A 13 -3.924 4.303 2.113 1.00 0.00 H new ATOM 0 HA MET A 13 -4.068 5.220 -0.561 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.400 6.851 1.980 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.123 7.161 0.414 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.807 5.664 0.733 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.774 4.505 1.546 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.865 5.436 5.228 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.231 4.401 3.926 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.580 6.041 4.155 1.00 0.00 H new ATOM 203 N LEU A 14 -2.406 7.138 -0.832 1.00 0.00 N ATOM 204 CA LEU A 14 -1.250 7.984 -1.112 1.00 0.00 C ATOM 205 C LEU A 14 -1.658 9.450 -1.222 1.00 0.00 C ATOM 206 O LEU A 14 -2.820 9.800 -1.019 1.00 0.00 O ATOM 207 CB LEU A 14 -0.558 7.532 -2.398 1.00 0.00 C ATOM 208 CG LEU A 14 -1.344 7.786 -3.686 1.00 0.00 C ATOM 209 CD1 LEU A 14 -0.396 7.979 -4.860 1.00 0.00 C ATOM 210 CD2 LEU A 14 -2.305 6.639 -3.958 1.00 0.00 C ATOM 0 H LEU A 14 -3.148 7.192 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.551 7.885 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.403 8.040 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.349 6.465 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.925 8.699 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.973 8.158 -5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.253 8.834 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.212 7.083 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.856 6.836 -4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.743 5.711 -4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.006 6.547 -3.128 1.00 0.00 H new ATOM 222 N ARG A 15 -0.691 10.304 -1.544 1.00 0.00 N ATOM 223 CA ARG A 15 -0.942 11.736 -1.679 1.00 0.00 C ATOM 224 C ARG A 15 -1.992 12.012 -2.751 1.00 0.00 C ATOM 225 O ARG A 15 -2.865 12.862 -2.575 1.00 0.00 O ATOM 226 CB ARG A 15 0.353 12.472 -2.019 1.00 0.00 C ATOM 227 CG ARG A 15 1.409 12.383 -0.927 1.00 0.00 C ATOM 228 CD ARG A 15 2.759 12.895 -1.406 1.00 0.00 C ATOM 229 NE ARG A 15 2.637 14.109 -2.212 1.00 0.00 N ATOM 230 CZ ARG A 15 2.512 14.114 -3.537 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.487 12.975 -4.219 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.408 15.266 -4.186 1.00 0.00 N ATOM 0 H ARG A 15 0.276 10.029 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.322 12.101 -0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.762 12.062 -2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.126 13.521 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.087 12.962 -0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.508 11.348 -0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.396 13.096 -0.544 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.252 12.120 -1.993 1.00 0.00 H new ATOM 0 HE ARG A 15 2.648 15.007 -1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.564 12.085 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.391 12.991 -5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.424 16.146 -3.670 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.312 15.272 -5.201 1.00 0.00 H new ATOM 246 N SER A 16 -1.897 11.291 -3.861 1.00 0.00 N ATOM 247 CA SER A 16 -2.835 11.461 -4.965 1.00 0.00 C ATOM 248 C SER A 16 -4.264 11.168 -4.515 1.00 0.00 C ATOM 249 O SER A 16 -5.219 11.752 -5.029 1.00 0.00 O ATOM 250 CB SER A 16 -2.457 10.544 -6.127 1.00 0.00 C ATOM 251 OG SER A 16 -1.519 11.169 -6.986 1.00 0.00 O ATOM 0 H SER A 16 -1.180 10.583 -4.021 1.00 0.00 H new ATOM 0 HA SER A 16 -2.783 12.498 -5.297 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.038 9.615 -5.740 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.351 10.279 -6.691 1.00 0.00 H new ATOM 0 HG SER A 16 -1.292 10.561 -7.720 1.00 0.00 H new ATOM 257 N GLY A 17 -4.403 10.260 -3.555 1.00 0.00 N ATOM 258 CA GLY A 17 -5.716 9.906 -3.054 1.00 0.00 C ATOM 259 C GLY A 17 -6.016 8.430 -3.216 1.00 0.00 C ATOM 260 O GLY A 17 -6.660 7.821 -2.362 1.00 0.00 O ATOM 0 H GLY A 17 -3.628 9.763 -3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.784 10.175 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.472 10.488 -3.581 1.00 0.00 H new ATOM 264 N GLN A 18 -5.544 7.852 -4.316 1.00 0.00 N ATOM 265 CA GLN A 18 -5.760 6.436 -4.588 1.00 0.00 C ATOM 266 C GLN A 18 -5.084 5.575 -3.526 1.00 0.00 C ATOM 267 O GLN A 18 -4.671 6.076 -2.481 1.00 0.00 O ATOM 268 CB GLN A 18 -5.233 6.075 -5.978 1.00 0.00 C ATOM 269 CG GLN A 18 -6.248 5.346 -6.843 1.00 0.00 C ATOM 270 CD GLN A 18 -7.512 6.154 -7.064 1.00 0.00 C ATOM 271 OE1 GLN A 18 -8.496 5.961 -6.195 1.00 0.00 O flip ATOM 272 NE2 GLN A 18 -7.602 6.943 -8.006 1.00 0.00 N flip ATOM 0 H GLN A 18 -5.010 8.343 -5.033 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.832 6.240 -4.558 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.922 6.987 -6.488 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.345 5.452 -5.870 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.797 5.112 -7.807 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.505 4.397 -6.373 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.820 7.060 -8.650 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.459 7.480 -8.142 1.00 0.00 H new ATOM 281 N CYS A 19 -4.972 4.280 -3.801 1.00 0.00 N ATOM 282 CA CYS A 19 -4.344 3.353 -2.867 1.00 0.00 C ATOM 283 C CYS A 19 -3.236 2.556 -3.548 1.00 0.00 C ATOM 284 O CYS A 19 -3.489 1.794 -4.481 1.00 0.00 O ATOM 285 CB CYS A 19 -5.393 2.403 -2.285 1.00 0.00 C ATOM 286 SG CYS A 19 -5.974 2.866 -0.621 1.00 0.00 S ATOM 0 H CYS A 19 -5.308 3.849 -4.662 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.898 3.933 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.248 2.366 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.975 1.397 -2.245 1.00 0.00 H new ATOM 291 N VAL A 20 -2.007 2.738 -3.074 1.00 0.00 N ATOM 292 CA VAL A 20 -0.859 2.036 -3.636 1.00 0.00 C ATOM 293 C VAL A 20 -0.474 0.837 -2.776 1.00 0.00 C ATOM 294 O VAL A 20 -0.782 0.789 -1.585 1.00 0.00 O ATOM 295 CB VAL A 20 0.358 2.966 -3.773 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.475 2.278 -4.543 1.00 0.00 C ATOM 297 CG2 VAL A 20 -0.038 4.271 -4.448 1.00 0.00 C ATOM 0 H VAL A 20 -1.781 3.366 -2.302 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.155 1.691 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 20 0.726 3.198 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.327 2.953 -4.629 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.779 1.375 -4.014 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.120 2.013 -5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.837 4.915 -4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.435 4.061 -5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.800 4.773 -3.851 1.00 0.00 H new ATOM 307 N ALA A 21 0.204 -0.131 -3.387 1.00 0.00 N ATOM 308 CA ALA A 21 0.634 -1.329 -2.679 1.00 0.00 C ATOM 309 C ALA A 21 1.745 -1.011 -1.684 1.00 0.00 C ATOM 310 O ALA A 21 2.690 -0.291 -2.004 1.00 0.00 O ATOM 311 CB ALA A 21 1.095 -2.390 -3.667 1.00 0.00 C ATOM 0 H ALA A 21 0.467 -0.107 -4.372 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.218 -1.715 -2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.413 -3.280 -3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.273 -2.648 -4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.930 -2.004 -4.252 1.00 0.00 H new