USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.051 X(o=-0.051,f=-0.46) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 18 LYS NZ :NH3+ -108:sc= 2.2 (180deg=-1.5!) USER MOD Single : A 22 ASN : amide:sc= -0.155 K(o=-0.15,f=-0.75) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -0.348 9.870 8.530 1.00 0.00 N ATOM 153 CA SER A 10 0.357 11.131 8.756 1.00 0.00 C ATOM 154 C SER A 10 0.857 11.278 10.155 1.00 0.00 C ATOM 155 O SER A 10 1.202 12.377 10.572 1.00 0.00 O ATOM 156 CB SER A 10 -0.489 12.384 8.351 1.00 0.00 C ATOM 157 OG SER A 10 -0.129 12.787 7.032 1.00 0.00 O ATOM 0 HA SER A 10 1.223 11.085 8.096 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.552 12.149 8.395 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.313 13.199 9.054 1.00 0.00 H new ATOM 0 HG SER A 10 -0.658 13.571 6.774 1.00 0.00 H new ATOM 163 N GLN A 11 0.984 10.173 10.919 1.00 0.00 N ATOM 164 CA GLN A 11 1.258 10.217 12.348 1.00 0.00 C ATOM 165 C GLN A 11 2.726 10.367 12.702 1.00 0.00 C ATOM 166 O GLN A 11 3.064 10.578 13.860 1.00 0.00 O ATOM 167 CB GLN A 11 0.597 9.029 13.080 1.00 0.00 C ATOM 168 CG GLN A 11 1.110 7.610 12.763 1.00 0.00 C ATOM 169 CD GLN A 11 2.214 7.177 13.747 1.00 0.00 C ATOM 170 OE1 GLN A 11 2.037 7.283 14.958 1.00 0.00 O ATOM 171 NE2 GLN A 11 3.350 6.640 13.234 1.00 0.00 N ATOM 0 H GLN A 11 0.897 9.227 10.548 1.00 0.00 H new ATOM 0 HA GLN A 11 0.797 11.137 12.708 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.708 9.193 14.152 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.471 9.055 12.863 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.281 6.903 12.810 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.497 7.581 11.744 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.468 6.565 12.224 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.086 6.311 13.859 1.00 0.00 H new ATOM 180 N ASP A 12 3.614 10.315 11.669 1.00 0.00 N ATOM 181 CA ASP A 12 5.052 10.574 11.788 1.00 0.00 C ATOM 182 C ASP A 12 5.325 12.002 11.326 1.00 0.00 C ATOM 183 O ASP A 12 6.221 12.708 11.793 1.00 0.00 O ATOM 184 CB ASP A 12 5.865 9.565 10.911 1.00 0.00 C ATOM 185 CG ASP A 12 7.257 9.235 11.495 1.00 0.00 C ATOM 186 OD1 ASP A 12 7.281 8.659 12.614 1.00 0.00 O ATOM 187 OD2 ASP A 12 8.301 9.497 10.830 1.00 0.00 O ATOM 0 H ASP A 12 3.330 10.086 10.717 1.00 0.00 H new ATOM 0 HA ASP A 12 5.362 10.448 12.825 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.294 8.642 10.806 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.987 9.980 9.910 1.00 0.00 H new ATOM 192 N ALA A 13 4.467 12.464 10.376 1.00 0.00 N ATOM 193 CA ALA A 13 4.563 13.682 9.587 1.00 0.00 C ATOM 194 C ALA A 13 3.978 14.860 10.320 1.00 0.00 C ATOM 195 O ALA A 13 4.392 15.996 10.111 1.00 0.00 O ATOM 196 CB ALA A 13 3.799 13.545 8.239 1.00 0.00 C ATOM 0 H ALA A 13 3.627 11.936 10.137 1.00 0.00 H new ATOM 0 HA ALA A 13 5.625 13.843 9.404 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.890 14.472 7.673 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.224 12.724 7.662 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.746 13.343 8.436 1.00 0.00 H new ATOM 202 N GLU A 14 2.996 14.583 11.227 1.00 0.00 N ATOM 203 CA GLU A 14 2.409 15.540 12.158 1.00 0.00 C ATOM 204 C GLU A 14 3.163 15.568 13.478 1.00 0.00 C ATOM 205 O GLU A 14 2.999 16.473 14.295 1.00 0.00 O ATOM 206 CB GLU A 14 0.896 15.272 12.388 1.00 0.00 C ATOM 207 CG GLU A 14 0.507 13.927 13.076 1.00 0.00 C ATOM 208 CD GLU A 14 -0.291 14.093 14.359 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.496 15.254 14.797 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.694 13.070 14.960 1.00 0.00 O ATOM 0 H GLU A 14 2.592 13.651 11.317 1.00 0.00 H new ATOM 0 HA GLU A 14 2.501 16.524 11.699 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.496 16.088 12.990 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.395 15.314 11.421 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.074 13.328 12.375 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.416 13.368 13.296 1.00 0.00 H new ATOM 217 N GLN A 15 4.031 14.537 13.700 1.00 0.00 N ATOM 218 CA GLN A 15 4.864 14.328 14.885 1.00 0.00 C ATOM 219 C GLN A 15 6.209 14.987 14.728 1.00 0.00 C ATOM 220 O GLN A 15 6.764 15.557 15.664 1.00 0.00 O ATOM 221 CB GLN A 15 5.089 12.824 15.228 1.00 0.00 C ATOM 222 CG GLN A 15 4.658 12.420 16.647 1.00 0.00 C ATOM 223 CD GLN A 15 5.462 13.087 17.753 1.00 0.00 C ATOM 224 OE1 GLN A 15 4.847 13.807 18.534 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.796 12.885 17.850 1.00 0.00 N ATOM 0 H GLN A 15 4.162 13.799 13.008 1.00 0.00 H new ATOM 0 HA GLN A 15 4.310 14.783 15.706 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.541 12.215 14.509 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.146 12.591 15.103 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.604 12.666 16.779 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.748 11.338 16.749 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.270 12.279 17.181 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.328 13.339 18.593 1.00 0.00 H new ATOM 234 N ALA A 16 6.770 14.963 13.483 1.00 0.00 N ATOM 235 CA ALA A 16 8.099 15.492 13.145 1.00 0.00 C ATOM 236 C ALA A 16 8.217 17.008 13.274 1.00 0.00 C ATOM 237 O ALA A 16 9.298 17.561 13.461 1.00 0.00 O ATOM 238 CB ALA A 16 8.508 15.077 11.713 1.00 0.00 C ATOM 0 H ALA A 16 6.288 14.563 12.678 1.00 0.00 H new ATOM 0 HA ALA A 16 8.774 15.054 13.880 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.495 15.480 11.485 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.535 13.990 11.643 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.783 15.468 11.000 1.00 0.00 H new ATOM 244 N ALA A 17 7.034 17.680 13.251 1.00 0.00 N ATOM 245 CA ALA A 17 6.850 19.095 13.524 1.00 0.00 C ATOM 246 C ALA A 17 6.650 19.356 15.013 1.00 0.00 C ATOM 247 O ALA A 17 6.839 20.477 15.478 1.00 0.00 O ATOM 248 CB ALA A 17 5.670 19.698 12.716 1.00 0.00 C ATOM 0 H ALA A 17 6.156 17.211 13.030 1.00 0.00 H new ATOM 0 HA ALA A 17 7.766 19.591 13.203 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.571 20.757 12.953 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.862 19.581 11.649 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.747 19.180 12.978 1.00 0.00 H new ATOM 254 N LYS A 18 6.326 18.306 15.830 1.00 0.00 N ATOM 255 CA LYS A 18 6.116 18.421 17.272 1.00 0.00 C ATOM 256 C LYS A 18 7.457 18.404 17.977 1.00 0.00 C ATOM 257 O LYS A 18 7.679 19.118 18.945 1.00 0.00 O ATOM 258 CB LYS A 18 5.152 17.340 17.856 1.00 0.00 C ATOM 259 CG LYS A 18 3.698 17.591 17.419 1.00 0.00 C ATOM 260 CD LYS A 18 2.732 16.438 17.744 1.00 0.00 C ATOM 261 CE LYS A 18 1.252 16.782 17.479 1.00 0.00 C ATOM 262 NZ LYS A 18 0.967 16.906 16.023 1.00 0.00 N ATOM 0 H LYS A 18 6.207 17.355 15.482 1.00 0.00 H new ATOM 0 HA LYS A 18 5.615 19.373 17.451 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.468 16.351 17.524 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.213 17.346 18.944 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.337 18.499 17.902 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.680 17.773 16.344 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.006 15.566 17.150 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.850 16.160 18.791 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.616 16.009 17.910 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.000 17.717 17.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.815 17.906 15.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.773 16.538 15.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.113 16.361 15.789 1.00 0.00 H new ATOM 276 N ASP A 19 8.450 17.680 17.403 1.00 0.00 N ATOM 277 CA ASP A 19 9.831 17.628 17.877 1.00 0.00 C ATOM 278 C ASP A 19 10.677 18.776 17.314 1.00 0.00 C ATOM 279 O ASP A 19 11.860 18.926 17.606 1.00 0.00 O ATOM 280 CB ASP A 19 10.446 16.220 17.593 1.00 0.00 C ATOM 281 CG ASP A 19 11.287 15.744 18.777 1.00 0.00 C ATOM 282 OD1 ASP A 19 10.819 15.887 19.941 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.389 15.191 18.528 1.00 0.00 O ATOM 0 H ASP A 19 8.294 17.105 16.575 1.00 0.00 H new ATOM 0 HA ASP A 19 9.831 17.772 18.957 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.649 15.503 17.397 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.064 16.263 16.696 1.00 0.00 H new ATOM 288 N ALA A 20 10.011 19.671 16.524 1.00 0.00 N ATOM 289 CA ALA A 20 10.474 20.998 16.147 1.00 0.00 C ATOM 290 C ALA A 20 10.005 22.036 17.149 1.00 0.00 C ATOM 291 O ALA A 20 10.743 22.974 17.446 1.00 0.00 O ATOM 292 CB ALA A 20 10.018 21.442 14.728 1.00 0.00 C ATOM 0 H ALA A 20 9.097 19.455 16.126 1.00 0.00 H new ATOM 0 HA ALA A 20 11.562 20.930 16.139 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.401 22.441 14.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.403 20.742 13.986 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.929 21.455 14.683 1.00 0.00 H new ATOM 298 N GLU A 21 8.748 21.894 17.690 1.00 0.00 N ATOM 299 CA GLU A 21 8.101 22.861 18.586 1.00 0.00 C ATOM 300 C GLU A 21 8.482 22.615 20.030 1.00 0.00 C ATOM 301 O GLU A 21 8.903 23.529 20.732 1.00 0.00 O ATOM 302 CB GLU A 21 6.543 22.952 18.440 1.00 0.00 C ATOM 303 CG GLU A 21 5.674 21.908 19.191 1.00 0.00 C ATOM 304 CD GLU A 21 4.254 21.913 18.674 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.052 21.369 17.556 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.375 22.451 19.397 1.00 0.00 O ATOM 0 H GLU A 21 8.163 21.081 17.498 1.00 0.00 H new ATOM 0 HA GLU A 21 8.484 23.830 18.267 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.235 23.943 18.773 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.303 22.883 17.379 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.106 20.915 19.069 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.677 22.128 20.259 1.00 0.00 H new ATOM 313 N ASN A 22 8.452 21.317 20.471 1.00 0.00 N ATOM 314 CA ASN A 22 8.806 20.748 21.774 1.00 0.00 C ATOM 315 C ASN A 22 10.259 20.899 22.095 1.00 0.00 C ATOM 316 O ASN A 22 10.652 20.695 23.237 1.00 0.00 O ATOM 317 CB ASN A 22 8.548 19.199 21.899 1.00 0.00 C ATOM 318 CG ASN A 22 7.067 18.825 21.850 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.204 19.586 22.274 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.756 17.600 21.349 1.00 0.00 N ATOM 0 H ASN A 22 8.142 20.580 19.837 1.00 0.00 H new ATOM 0 HA ASN A 22 8.162 21.310 22.451 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.072 18.685 21.093 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.975 18.841 22.836 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.784 17.293 21.319 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.495 16.988 21.003 1.00 0.00 H new ATOM 327 N ALA A 23 11.088 21.321 21.107 1.00 0.00 N ATOM 328 CA ALA A 23 12.516 21.566 21.222 1.00 0.00 C ATOM 329 C ALA A 23 12.823 22.865 21.946 1.00 0.00 C ATOM 330 O ALA A 23 13.836 22.981 22.623 1.00 0.00 O ATOM 331 CB ALA A 23 13.199 21.608 19.831 1.00 0.00 C ATOM 0 H ALA A 23 10.742 21.504 20.165 1.00 0.00 H new ATOM 0 HA ALA A 23 12.912 20.734 21.804 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.266 21.793 19.955 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.053 20.654 19.325 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.759 22.407 19.234 1.00 0.00 H new ATOM 337 N SER A 24 11.931 23.887 21.827 1.00 0.00 N ATOM 338 CA SER A 24 12.031 25.185 22.491 1.00 0.00 C ATOM 339 C SER A 24 11.330 25.218 23.833 1.00 0.00 C ATOM 340 O SER A 24 11.653 26.021 24.712 1.00 0.00 O ATOM 341 CB SER A 24 11.508 26.305 21.520 1.00 0.00 C ATOM 342 OG SER A 24 11.767 27.635 21.955 1.00 0.00 O ATOM 0 H SER A 24 11.099 23.811 21.242 1.00 0.00 H new ATOM 0 HA SER A 24 13.081 25.372 22.717 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.965 26.161 20.541 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.433 26.182 21.390 1.00 0.00 H new ATOM 0 HG SER A 24 11.413 28.269 21.297 1.00 0.00 H new ATOM 348 N LYS A 25 10.364 24.294 24.057 1.00 0.00 N ATOM 349 CA LYS A 25 9.407 24.291 25.164 1.00 0.00 C ATOM 350 C LYS A 25 10.024 24.015 26.541 1.00 0.00 C ATOM 351 O LYS A 25 9.487 24.420 27.573 1.00 0.00 O ATOM 352 CB LYS A 25 8.311 23.230 24.867 1.00 0.00 C ATOM 353 CG LYS A 25 7.337 23.585 23.733 1.00 0.00 C ATOM 354 CD LYS A 25 6.352 24.744 23.962 1.00 0.00 C ATOM 355 CE LYS A 25 5.320 24.783 22.811 1.00 0.00 C ATOM 356 NZ LYS A 25 4.349 25.901 22.935 1.00 0.00 N ATOM 0 H LYS A 25 10.234 23.497 23.434 1.00 0.00 H new ATOM 0 HA LYS A 25 8.996 25.299 25.222 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.800 22.287 24.621 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.736 23.063 25.778 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.927 23.819 22.847 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.755 22.693 23.502 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.842 24.618 24.917 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.892 25.689 24.012 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.847 24.872 21.861 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.776 23.839 22.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.684 25.874 22.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.822 25.806 23.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.860 26.807 22.930 1.00 0.00 H new ATOM 370 N GLU A 26 11.215 23.357 26.522 1.00 0.00 N ATOM 371 CA GLU A 26 12.100 23.092 27.659 1.00 0.00 C ATOM 372 C GLU A 26 13.015 24.284 27.979 1.00 0.00 C ATOM 373 O GLU A 26 13.477 24.452 29.105 1.00 0.00 O ATOM 374 CB GLU A 26 12.919 21.766 27.437 1.00 0.00 C ATOM 375 CG GLU A 26 14.066 21.485 28.454 1.00 0.00 C ATOM 376 CD GLU A 26 14.464 20.003 28.620 1.00 0.00 C ATOM 377 OE1 GLU A 26 14.271 19.209 27.662 1.00 0.00 O ATOM 378 OE2 GLU A 26 14.980 19.653 29.713 1.00 0.00 O ATOM 0 H GLU A 26 11.594 22.980 25.653 1.00 0.00 H new ATOM 0 HA GLU A 26 11.467 22.951 28.535 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.225 20.926 27.464 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.348 21.793 26.436 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.947 22.046 28.144 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.767 21.873 29.428 1.00 0.00 H new