USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 MET CE :methyl 153:sc= -3.53 (180deg=-3.83!) USER MOD Single : A 16 SER OG : rot 180:sc=-0.00194 USER MOD Single : A 20 GLN : amide:sc= -0.248 K(o=-0.25,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 128 N ALA A 10 -1.241 1.480 -3.123 1.00 0.00 N ATOM 129 CA ALA A 10 -2.356 2.112 -2.460 1.00 0.00 C ATOM 130 C ALA A 10 -2.245 1.903 -0.959 1.00 0.00 C ATOM 131 O ALA A 10 -1.703 0.897 -0.502 1.00 0.00 O ATOM 132 CB ALA A 10 -3.673 1.556 -2.982 1.00 0.00 C ATOM 0 HA ALA A 10 -2.334 3.181 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.502 2.044 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.747 1.742 -4.053 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.714 0.483 -2.796 1.00 0.00 H new ATOM 138 N PRO A 11 -2.749 2.852 -0.169 1.00 0.00 N ATOM 139 CA PRO A 11 -2.704 2.782 1.289 1.00 0.00 C ATOM 140 C PRO A 11 -3.928 2.089 1.862 1.00 0.00 C ATOM 141 O PRO A 11 -4.913 2.731 2.228 1.00 0.00 O ATOM 142 CB PRO A 11 -2.717 4.249 1.637 1.00 0.00 C ATOM 143 CG PRO A 11 -3.737 4.765 0.689 1.00 0.00 C ATOM 144 CD PRO A 11 -3.412 4.093 -0.617 1.00 0.00 C ATOM 0 HA PRO A 11 -1.858 2.217 1.680 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.997 4.422 2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.743 4.716 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.746 4.521 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.684 5.850 0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.307 3.888 -1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.757 4.704 -1.238 1.00 0.00 H new ATOM 152 N ALA A 12 -3.862 0.777 1.929 1.00 0.00 N ATOM 153 CA ALA A 12 -4.984 -0.010 2.454 1.00 0.00 C ATOM 154 C ALA A 12 -6.264 0.324 1.700 1.00 0.00 C ATOM 155 O ALA A 12 -7.305 0.582 2.299 1.00 0.00 O ATOM 156 CB ALA A 12 -5.166 0.270 3.931 1.00 0.00 C ATOM 0 H ALA A 12 -3.056 0.226 1.632 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.763 -1.068 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.001 -0.318 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.256 -0.000 4.467 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.372 1.330 4.078 1.00 0.00 H new ATOM 162 N CYS A 13 -6.167 0.324 0.381 1.00 0.00 N ATOM 163 CA CYS A 13 -7.285 0.643 -0.478 1.00 0.00 C ATOM 164 C CYS A 13 -7.915 -0.648 -1.033 1.00 0.00 C ATOM 165 O CYS A 13 -7.231 -1.488 -1.615 1.00 0.00 O ATOM 166 CB CYS A 13 -6.751 1.520 -1.617 1.00 0.00 C ATOM 167 SG CYS A 13 -8.016 2.184 -2.737 1.00 0.00 S ATOM 0 H CYS A 13 -5.307 0.102 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.060 1.173 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.198 2.353 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.041 0.936 -2.202 1.00 0.00 H new ATOM 172 N MET A 14 -9.225 -0.792 -0.822 1.00 0.00 N ATOM 173 CA MET A 14 -9.993 -1.965 -1.260 1.00 0.00 C ATOM 174 C MET A 14 -11.271 -1.485 -1.944 1.00 0.00 C ATOM 175 O MET A 14 -11.970 -0.643 -1.389 1.00 0.00 O ATOM 176 CB MET A 14 -10.356 -2.807 -0.031 1.00 0.00 C ATOM 177 CG MET A 14 -9.190 -3.593 0.526 1.00 0.00 C ATOM 178 SD MET A 14 -9.048 -3.462 2.319 1.00 0.00 S ATOM 179 CE MET A 14 -7.913 -2.086 2.469 1.00 0.00 C ATOM 0 H MET A 14 -9.790 -0.093 -0.339 1.00 0.00 H new ATOM 0 HA MET A 14 -9.406 -2.566 -1.955 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.747 -2.151 0.747 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.156 -3.498 -0.297 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.301 -4.642 0.251 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.267 -3.239 0.067 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.081 -1.578 3.419 1.00 0.00 H new ATOM 0 HE2 MET A 14 -6.888 -2.454 2.431 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.078 -1.387 1.649 1.00 0.00 H new ATOM 189 N ALA A 15 -11.560 -1.946 -3.163 1.00 0.00 N ATOM 190 CA ALA A 15 -12.738 -1.446 -3.872 1.00 0.00 C ATOM 191 C ALA A 15 -14.015 -1.411 -3.013 1.00 0.00 C ATOM 192 O ALA A 15 -14.742 -0.416 -3.003 1.00 0.00 O ATOM 193 CB ALA A 15 -13.019 -2.244 -5.135 1.00 0.00 C ATOM 0 H ALA A 15 -11.013 -2.644 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.483 -0.418 -4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.901 -1.840 -5.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.163 -2.177 -5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.195 -3.288 -4.874 1.00 0.00 H new ATOM 199 N SER A 16 -14.299 -2.529 -2.334 1.00 0.00 N ATOM 200 CA SER A 16 -15.506 -2.673 -1.510 1.00 0.00 C ATOM 201 C SER A 16 -15.610 -1.604 -0.432 1.00 0.00 C ATOM 202 O SER A 16 -16.696 -1.111 -0.126 1.00 0.00 O ATOM 203 CB SER A 16 -15.514 -4.054 -0.850 1.00 0.00 C ATOM 204 OG SER A 16 -14.468 -4.172 0.098 1.00 0.00 O ATOM 0 H SER A 16 -13.702 -3.356 -2.340 1.00 0.00 H new ATOM 0 HA SER A 16 -16.363 -2.556 -2.173 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.473 -4.221 -0.360 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.407 -4.826 -1.612 1.00 0.00 H new ATOM 0 HG SER A 16 -14.496 -5.062 0.507 1.00 0.00 H new ATOM 210 N CYS A 17 -14.472 -1.244 0.117 1.00 0.00 N ATOM 211 CA CYS A 17 -14.365 -0.244 1.125 1.00 0.00 C ATOM 212 C CYS A 17 -13.873 1.066 0.549 1.00 0.00 C ATOM 213 O CYS A 17 -13.821 2.071 1.254 1.00 0.00 O ATOM 214 CB CYS A 17 -13.457 -0.682 2.286 1.00 0.00 C ATOM 215 SG CYS A 17 -13.316 0.570 3.607 1.00 0.00 S ATOM 0 H CYS A 17 -13.576 -1.658 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.369 -0.099 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.845 -1.607 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.463 -0.903 1.897 1.00 0.00 H new ATOM 220 N ALA A 18 -13.532 1.083 -0.726 1.00 0.00 N ATOM 221 CA ALA A 18 -13.074 2.299 -1.321 1.00 0.00 C ATOM 222 C ALA A 18 -14.265 3.174 -1.634 1.00 0.00 C ATOM 223 O ALA A 18 -15.381 2.682 -1.807 1.00 0.00 O ATOM 224 CB ALA A 18 -12.217 2.040 -2.548 1.00 0.00 C ATOM 0 H ALA A 18 -13.566 0.277 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.430 2.822 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.889 2.990 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.346 1.449 -2.265 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.800 1.495 -3.290 1.00 0.00 H new ATOM 230 N PRO A 19 -14.061 4.488 -1.672 1.00 0.00 N ATOM 231 CA PRO A 19 -12.757 5.129 -1.473 1.00 0.00 C ATOM 232 C PRO A 19 -12.528 5.633 -0.051 1.00 0.00 C ATOM 233 O PRO A 19 -11.705 6.514 0.184 1.00 0.00 O ATOM 234 CB PRO A 19 -12.914 6.329 -2.374 1.00 0.00 C ATOM 235 CG PRO A 19 -14.308 6.756 -2.057 1.00 0.00 C ATOM 236 CD PRO A 19 -15.094 5.483 -1.958 1.00 0.00 C ATOM 0 HA PRO A 19 -11.927 4.451 -1.669 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.185 7.108 -2.151 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.793 6.071 -3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.346 7.316 -1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.708 7.406 -2.835 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.842 5.529 -1.166 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.624 5.261 -2.884 1.00 0.00 H new ATOM 244 N GLN A 20 -13.111 4.967 0.904 1.00 0.00 N ATOM 245 CA GLN A 20 -12.855 5.313 2.292 1.00 0.00 C ATOM 246 C GLN A 20 -11.613 4.610 2.820 1.00 0.00 C ATOM 247 O GLN A 20 -10.755 5.271 3.408 1.00 0.00 O ATOM 248 CB GLN A 20 -14.080 5.082 3.141 1.00 0.00 C ATOM 249 CG GLN A 20 -15.242 5.893 2.677 1.00 0.00 C ATOM 250 CD GLN A 20 -16.291 5.053 1.967 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.097 3.854 1.775 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.413 5.655 1.564 1.00 0.00 N ATOM 0 H GLN A 20 -13.758 4.192 0.762 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.640 6.380 2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.343 4.025 3.117 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.855 5.331 4.178 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.698 6.391 3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.890 6.674 2.004 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.548 6.651 1.737 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.135 5.118 1.084 1.00 0.00 H new ATOM 261 N CYS A 21 -11.462 3.329 2.597 1.00 0.00 N ATOM 262 CA CYS A 21 -10.246 2.670 3.054 1.00 0.00 C ATOM 263 C CYS A 21 -9.024 3.184 2.254 1.00 0.00 C ATOM 264 O CYS A 21 -7.891 2.775 2.497 1.00 0.00 O ATOM 265 CB CYS A 21 -10.376 1.147 2.964 1.00 0.00 C ATOM 266 SG CYS A 21 -11.407 0.394 4.270 1.00 0.00 S ATOM 0 H CYS A 21 -12.136 2.731 2.119 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.092 2.918 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.797 0.888 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.380 0.707 3.007 1.00 0.00 H new ATOM 271 N CYS A 22 -9.282 4.099 1.306 1.00 0.00 N ATOM 272 CA CYS A 22 -8.274 4.716 0.446 1.00 0.00 C ATOM 273 C CYS A 22 -8.211 6.196 0.844 1.00 0.00 C ATOM 274 O CYS A 22 -7.709 7.049 0.113 1.00 0.00 O ATOM 275 CB CYS A 22 -8.666 4.613 -1.005 1.00 0.00 C ATOM 276 SG CYS A 22 -9.361 2.995 -1.464 1.00 0.00 S ATOM 0 H CYS A 22 -10.226 4.436 1.116 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.314 4.215 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.397 5.389 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.790 4.811 -1.623 1.00 0.00 H new ATOM 281 N GLY A 23 -8.715 6.447 2.047 1.00 0.00 N ATOM 282 CA GLY A 23 -8.732 7.778 2.635 1.00 0.00 C ATOM 283 C GLY A 23 -9.692 8.738 1.957 1.00 0.00 C ATOM 284 O GLY A 23 -10.539 9.341 2.617 1.00 0.00 O ATOM 0 H GLY A 23 -9.125 5.728 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.000 7.696 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.726 8.196 2.593 1.00 0.00 H new ATOM 288 N ARG A 24 -9.562 8.887 0.650 1.00 0.00 N ATOM 289 CA ARG A 24 -10.439 9.798 -0.102 1.00 0.00 C ATOM 290 C ARG A 24 -11.842 9.212 -0.240 1.00 0.00 C ATOM 291 O ARG A 24 -12.375 9.202 -1.371 1.00 0.00 O ATOM 292 CB ARG A 24 -9.869 10.140 -1.494 1.00 0.00 C ATOM 293 CG ARG A 24 -9.775 8.955 -2.448 1.00 0.00 C ATOM 294 CD ARG A 24 -8.498 8.158 -2.235 1.00 0.00 C ATOM 295 NE ARG A 24 -7.740 7.997 -3.473 1.00 0.00 N ATOM 296 CZ ARG A 24 -8.040 7.108 -4.417 1.00 0.00 C ATOM 297 NH1 ARG A 24 -9.082 6.298 -4.267 1.00 0.00 N ATOM 298 NH2 ARG A 24 -7.299 7.028 -5.513 1.00 0.00 N ATOM 299 OXT ARG A 24 -12.401 8.776 0.788 1.00 0.00 O ATOM 0 H ARG A 24 -8.868 8.399 0.083 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.494 10.725 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.494 10.908 -1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.875 10.570 -1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.638 8.304 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.813 9.313 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.877 8.660 -1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.746 7.176 -1.832 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.933 8.602 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.656 6.356 -3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.308 5.618 -4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.498 7.648 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.530 6.346 -6.236 1.00 0.00 H new