USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 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 -148:sc=-0.00794 (180deg=-0.181) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 13 MET CE :methyl -157:sc= 0 (180deg=-0.772) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -7.449 -1.700 -3.332 1.00 0.00 N ATOM 110 CA CYS A 7 -6.301 -1.629 -2.434 1.00 0.00 C ATOM 111 C CYS A 7 -6.596 -2.342 -1.117 1.00 0.00 C ATOM 112 O CYS A 7 -6.991 -1.712 -0.136 1.00 0.00 O ATOM 113 CB CYS A 7 -5.924 -0.172 -2.166 1.00 0.00 C ATOM 114 SG CYS A 7 -5.300 0.717 -3.630 1.00 0.00 S ATOM 0 HA CYS A 7 -5.462 -2.129 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.798 0.353 -1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.164 -0.142 -1.385 1.00 0.00 H new ATOM 119 N PRO A 8 -6.407 -3.672 -1.077 1.00 0.00 N ATOM 120 CA PRO A 8 -6.655 -4.470 0.130 1.00 0.00 C ATOM 121 C PRO A 8 -5.928 -3.913 1.349 1.00 0.00 C ATOM 122 O PRO A 8 -5.237 -2.899 1.264 1.00 0.00 O ATOM 123 CB PRO A 8 -6.107 -5.850 -0.237 1.00 0.00 C ATOM 124 CG PRO A 8 -6.178 -5.907 -1.723 1.00 0.00 C ATOM 125 CD PRO A 8 -5.936 -4.502 -2.201 1.00 0.00 C ATOM 0 HA PRO A 8 -7.709 -4.477 0.406 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.083 -5.975 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.699 -6.644 0.218 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.429 -6.590 -2.124 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.151 -6.270 -2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.882 -4.327 -2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.488 -4.289 -3.117 1.00 0.00 H new ATOM 133 N ASP A 9 -6.090 -4.585 2.485 1.00 0.00 N ATOM 134 CA ASP A 9 -5.447 -4.158 3.722 1.00 0.00 C ATOM 135 C ASP A 9 -3.931 -4.135 3.570 1.00 0.00 C ATOM 136 O ASP A 9 -3.302 -5.169 3.343 1.00 0.00 O ATOM 137 CB ASP A 9 -5.841 -5.088 4.872 1.00 0.00 C ATOM 138 CG ASP A 9 -5.903 -4.366 6.204 1.00 0.00 C ATOM 139 OD1 ASP A 9 -6.939 -3.728 6.485 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.917 -4.439 6.966 1.00 0.00 O ATOM 0 H ASP A 9 -6.660 -5.426 2.574 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.786 -3.147 3.947 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.812 -5.534 4.658 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.122 -5.905 4.938 1.00 0.00 H new ATOM 145 N GLY A 10 -3.347 -2.946 3.693 1.00 0.00 N ATOM 146 CA GLY A 10 -1.907 -2.808 3.565 1.00 0.00 C ATOM 147 C GLY A 10 -1.515 -1.773 2.531 1.00 0.00 C ATOM 148 O GLY A 10 -0.453 -1.157 2.630 1.00 0.00 O ATOM 0 H GLY A 10 -3.846 -2.076 3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.484 -2.531 4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.475 -3.771 3.293 1.00 0.00 H new ATOM 152 N MET A 11 -2.373 -1.579 1.534 1.00 0.00 N ATOM 153 CA MET A 11 -2.111 -0.610 0.476 1.00 0.00 C ATOM 154 C MET A 11 -3.108 0.544 0.538 1.00 0.00 C ATOM 155 O MET A 11 -4.316 0.329 0.620 1.00 0.00 O ATOM 156 CB MET A 11 -2.182 -1.286 -0.894 1.00 0.00 C ATOM 157 CG MET A 11 -3.378 -2.209 -1.056 1.00 0.00 C ATOM 158 SD MET A 11 -3.043 -3.887 -0.487 1.00 0.00 S ATOM 159 CE MET A 11 -2.006 -4.496 -1.814 1.00 0.00 C ATOM 0 H MET A 11 -3.256 -2.080 1.437 1.00 0.00 H new ATOM 0 HA MET A 11 -1.108 -0.210 0.624 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.219 -0.518 -1.667 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.268 -1.858 -1.056 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.223 -1.803 -0.500 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.671 -2.237 -2.106 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.170 -5.566 -1.942 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.257 -3.977 -2.739 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.959 -4.316 -1.569 1.00 0.00 H new ATOM 169 N GLN A 12 -2.591 1.767 0.498 1.00 0.00 N ATOM 170 CA GLN A 12 -3.434 2.955 0.549 1.00 0.00 C ATOM 171 C GLN A 12 -3.155 3.872 -0.638 1.00 0.00 C ATOM 172 O GLN A 12 -2.017 3.992 -1.088 1.00 0.00 O ATOM 173 CB GLN A 12 -3.206 3.713 1.858 1.00 0.00 C ATOM 174 CG GLN A 12 -4.465 4.353 2.418 1.00 0.00 C ATOM 175 CD GLN A 12 -4.679 5.764 1.904 1.00 0.00 C ATOM 176 OE1 GLN A 12 -3.816 6.629 2.055 1.00 0.00 O ATOM 177 NE2 GLN A 12 -5.833 6.003 1.293 1.00 0.00 N ATOM 0 H GLN A 12 -1.592 1.961 0.430 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.474 2.633 0.500 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.797 3.026 2.599 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.457 4.488 1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.327 3.740 2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.406 4.372 3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.520 5.256 1.190 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.033 6.934 0.927 1.00 0.00 H new ATOM 186 N MET A 13 -4.204 4.519 -1.139 1.00 0.00 N ATOM 187 CA MET A 13 -4.071 5.424 -2.273 1.00 0.00 C ATOM 188 C MET A 13 -3.593 6.800 -1.817 1.00 0.00 C ATOM 189 O MET A 13 -3.912 7.245 -0.715 1.00 0.00 O ATOM 190 CB MET A 13 -5.407 5.554 -3.008 1.00 0.00 C ATOM 191 CG MET A 13 -5.261 5.680 -4.516 1.00 0.00 C ATOM 192 SD MET A 13 -6.759 5.206 -5.401 1.00 0.00 S ATOM 193 CE MET A 13 -7.298 6.795 -6.029 1.00 0.00 C ATOM 0 H MET A 13 -5.154 4.432 -0.777 1.00 0.00 H new ATOM 0 HA MET A 13 -3.328 5.007 -2.954 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.023 4.683 -2.782 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.938 6.427 -2.628 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.005 6.709 -4.768 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.433 5.055 -4.850 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.368 6.762 -6.232 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.093 7.568 -5.288 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.761 7.023 -6.950 1.00 0.00 H new ATOM 203 N LEU A 14 -2.827 7.469 -2.672 1.00 0.00 N ATOM 204 CA LEU A 14 -2.305 8.794 -2.356 1.00 0.00 C ATOM 205 C LEU A 14 -3.024 9.869 -3.165 1.00 0.00 C ATOM 206 O LEU A 14 -3.912 9.570 -3.963 1.00 0.00 O ATOM 207 CB LEU A 14 -0.800 8.852 -2.628 1.00 0.00 C ATOM 208 CG LEU A 14 -0.330 8.067 -3.854 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.875 8.743 -4.491 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.003 6.633 -3.469 1.00 0.00 C ATOM 0 H LEU A 14 -2.554 7.116 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.482 8.984 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.509 9.895 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.274 8.475 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.139 8.050 -4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.195 8.171 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.605 9.753 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.690 8.791 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.336 6.087 -4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.796 6.632 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.884 6.151 -3.058 1.00 0.00 H new ATOM 222 N ARG A 15 -2.634 11.121 -2.953 1.00 0.00 N ATOM 223 CA ARG A 15 -3.241 12.242 -3.661 1.00 0.00 C ATOM 224 C ARG A 15 -3.062 12.098 -5.169 1.00 0.00 C ATOM 225 O ARG A 15 -3.936 12.475 -5.947 1.00 0.00 O ATOM 226 CB ARG A 15 -2.632 13.563 -3.187 1.00 0.00 C ATOM 227 CG ARG A 15 -3.103 13.990 -1.807 1.00 0.00 C ATOM 228 CD ARG A 15 -1.988 14.659 -1.018 1.00 0.00 C ATOM 229 NE ARG A 15 -0.866 13.755 -0.784 1.00 0.00 N ATOM 230 CZ ARG A 15 0.061 13.951 0.153 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.003 15.018 0.941 1.00 0.00 N ATOM 232 NH2 ARG A 15 1.048 13.078 0.301 1.00 0.00 N ATOM 0 H ARG A 15 -1.900 11.385 -2.296 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.308 12.242 -3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.546 13.470 -3.178 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.879 14.346 -3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.943 14.677 -1.905 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.465 13.120 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.638 15.538 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.379 15.007 -0.062 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.787 12.925 -1.372 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.754 15.693 0.831 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.715 15.163 1.657 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.097 12.257 -0.302 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.758 13.228 1.018 1.00 0.00 H new ATOM 246 N SER A 16 -1.923 11.545 -5.573 1.00 0.00 N ATOM 247 CA SER A 16 -1.628 11.352 -6.987 1.00 0.00 C ATOM 248 C SER A 16 -2.615 10.373 -7.618 1.00 0.00 C ATOM 249 O SER A 16 -2.934 10.475 -8.803 1.00 0.00 O ATOM 250 CB SER A 16 -0.198 10.839 -7.167 1.00 0.00 C ATOM 251 OG SER A 16 0.706 11.910 -7.367 1.00 0.00 O ATOM 0 H SER A 16 -1.190 11.223 -4.941 1.00 0.00 H new ATOM 0 HA SER A 16 -1.726 12.315 -7.488 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.100 10.267 -6.288 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.156 10.160 -8.019 1.00 0.00 H new ATOM 0 HG SER A 16 1.613 11.556 -7.478 1.00 0.00 H new ATOM 257 N GLY A 17 -3.096 9.428 -6.818 1.00 0.00 N ATOM 258 CA GLY A 17 -4.043 8.445 -7.316 1.00 0.00 C ATOM 259 C GLY A 17 -3.525 7.025 -7.190 1.00 0.00 C ATOM 260 O GLY A 17 -4.305 6.082 -7.058 1.00 0.00 O ATOM 0 H GLY A 17 -2.848 9.324 -5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.980 8.537 -6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.265 8.656 -8.362 1.00 0.00 H new ATOM 264 N GLN A 18 -2.206 6.873 -7.231 1.00 0.00 N ATOM 265 CA GLN A 18 -1.585 5.558 -7.121 1.00 0.00 C ATOM 266 C GLN A 18 -1.800 4.968 -5.731 1.00 0.00 C ATOM 267 O GLN A 18 -2.289 5.646 -4.827 1.00 0.00 O ATOM 268 CB GLN A 18 -0.087 5.651 -7.423 1.00 0.00 C ATOM 269 CG GLN A 18 0.249 5.477 -8.894 1.00 0.00 C ATOM 270 CD GLN A 18 1.447 4.575 -9.115 1.00 0.00 C ATOM 271 OE1 GLN A 18 1.312 3.454 -9.609 1.00 0.00 O ATOM 272 NE2 GLN A 18 2.629 5.060 -8.752 1.00 0.00 N ATOM 0 H GLN A 18 -1.546 7.643 -7.340 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.056 4.900 -7.851 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.283 6.619 -7.086 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.439 4.890 -6.846 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.615 5.062 -9.414 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.448 6.454 -9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.694 5.994 -8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.471 4.499 -8.879 1.00 0.00 H new ATOM 281 N CYS A 19 -1.427 3.702 -5.568 1.00 0.00 N ATOM 282 CA CYS A 19 -1.579 3.019 -4.288 1.00 0.00 C ATOM 283 C CYS A 19 -0.245 2.444 -3.818 1.00 0.00 C ATOM 284 O CYS A 19 0.290 1.519 -4.426 1.00 0.00 O ATOM 285 CB CYS A 19 -2.617 1.902 -4.402 1.00 0.00 C ATOM 286 SG CYS A 19 -3.678 1.720 -2.933 1.00 0.00 S ATOM 0 H CYS A 19 -1.018 3.129 -6.306 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.920 3.748 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.247 2.094 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.102 0.959 -4.584 1.00 0.00 H new ATOM 291 N VAL A 20 0.283 3.001 -2.733 1.00 0.00 N ATOM 292 CA VAL A 20 1.554 2.545 -2.182 1.00 0.00 C ATOM 293 C VAL A 20 1.333 1.618 -0.990 1.00 0.00 C ATOM 294 O VAL A 20 0.481 1.876 -0.140 1.00 0.00 O ATOM 295 CB VAL A 20 2.438 3.728 -1.744 1.00 0.00 C ATOM 296 CG1 VAL A 20 3.813 3.242 -1.315 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.552 4.753 -2.862 1.00 0.00 C ATOM 0 H VAL A 20 -0.149 3.768 -2.218 1.00 0.00 H new ATOM 0 HA VAL A 20 2.064 1.999 -2.975 1.00 0.00 H new ATOM 0 HB VAL A 20 1.967 4.209 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.421 4.094 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.710 2.551 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.295 2.732 -2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.180 5.581 -2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.997 4.286 -3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.560 5.128 -3.114 1.00 0.00 H new ATOM 307 N ALA A 21 2.109 0.540 -0.934 1.00 0.00 N ATOM 308 CA ALA A 21 2.001 -0.424 0.153 1.00 0.00 C ATOM 309 C ALA A 21 2.873 -0.019 1.336 1.00 0.00 C ATOM 310 O ALA A 21 4.064 0.249 1.179 1.00 0.00 O ATOM 311 CB ALA A 21 2.382 -1.813 -0.333 1.00 0.00 C ATOM 0 H ALA A 21 2.820 0.313 -1.630 1.00 0.00 H new ATOM 0 HA ALA A 21 0.964 -0.440 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.297 -2.523 0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.714 -2.112 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.409 -1.802 -0.697 1.00 0.00 H new