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=-0.00963 X(o=-0.0096,f=0) USER MOD Single : A 15 GLN : amide:sc= 1.07 K(o=1.1,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.818 K(o=0.82,f=-3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= 1.05 (180deg=0.511) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 0.766 13.076 6.747 1.00 0.00 N ATOM 153 CA SER A 10 0.625 11.772 7.352 1.00 0.00 C ATOM 154 C SER A 10 1.349 12.027 8.631 1.00 0.00 C ATOM 155 O SER A 10 1.803 13.156 8.852 1.00 0.00 O ATOM 156 CB SER A 10 1.275 10.576 6.544 1.00 0.00 C ATOM 157 OG SER A 10 0.515 10.262 5.372 1.00 0.00 O ATOM 0 HA SER A 10 -0.411 11.440 7.427 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.294 10.839 6.259 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.340 9.696 7.184 1.00 0.00 H new ATOM 0 HG SER A 10 0.942 9.521 4.894 1.00 0.00 H new ATOM 163 N GLN A 11 1.567 10.958 9.453 1.00 0.00 N ATOM 164 CA GLN A 11 2.186 10.973 10.772 1.00 0.00 C ATOM 165 C GLN A 11 3.686 11.239 10.767 1.00 0.00 C ATOM 166 O GLN A 11 4.320 11.387 11.810 1.00 0.00 O ATOM 167 CB GLN A 11 1.866 9.697 11.594 1.00 0.00 C ATOM 168 CG GLN A 11 1.956 8.386 10.786 1.00 0.00 C ATOM 169 CD GLN A 11 2.285 7.240 11.731 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.477 6.385 12.078 1.00 0.00 O ATOM 171 NE2 GLN A 11 3.570 7.183 12.155 1.00 0.00 N ATOM 0 H GLN A 11 1.291 10.016 9.176 1.00 0.00 H new ATOM 0 HA GLN A 11 1.726 11.830 11.265 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.554 9.639 12.437 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.862 9.787 12.008 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.012 8.193 10.276 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.723 8.471 10.016 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.236 7.898 11.862 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.872 6.425 12.767 1.00 0.00 H new ATOM 180 N ASP A 12 4.238 11.414 9.538 1.00 0.00 N ATOM 181 CA ASP A 12 5.579 11.844 9.203 1.00 0.00 C ATOM 182 C ASP A 12 5.693 13.360 9.241 1.00 0.00 C ATOM 183 O ASP A 12 6.764 13.915 9.470 1.00 0.00 O ATOM 184 CB ASP A 12 5.950 11.330 7.779 1.00 0.00 C ATOM 185 CG ASP A 12 7.438 11.042 7.703 1.00 0.00 C ATOM 186 OD1 ASP A 12 7.884 10.321 8.632 1.00 0.00 O ATOM 187 OD2 ASP A 12 8.127 11.493 6.754 1.00 0.00 O ATOM 0 H ASP A 12 3.689 11.236 8.697 1.00 0.00 H new ATOM 0 HA ASP A 12 6.267 11.429 9.940 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.384 10.427 7.550 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.677 12.075 7.032 1.00 0.00 H new ATOM 192 N ALA A 13 4.537 14.076 9.100 1.00 0.00 N ATOM 193 CA ALA A 13 4.475 15.517 9.308 1.00 0.00 C ATOM 194 C ALA A 13 3.953 15.815 10.684 1.00 0.00 C ATOM 195 O ALA A 13 4.220 16.887 11.210 1.00 0.00 O ATOM 196 CB ALA A 13 3.593 16.262 8.285 1.00 0.00 C ATOM 0 H ALA A 13 3.644 13.656 8.842 1.00 0.00 H new ATOM 0 HA ALA A 13 5.496 15.875 9.179 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.599 17.329 8.508 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.984 16.099 7.281 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.572 15.885 8.342 1.00 0.00 H new ATOM 202 N GLU A 14 3.220 14.860 11.316 1.00 0.00 N ATOM 203 CA GLU A 14 2.563 14.988 12.604 1.00 0.00 C ATOM 204 C GLU A 14 3.526 14.793 13.750 1.00 0.00 C ATOM 205 O GLU A 14 3.443 15.482 14.763 1.00 0.00 O ATOM 206 CB GLU A 14 1.471 13.911 12.723 1.00 0.00 C ATOM 207 CG GLU A 14 0.340 14.117 13.743 1.00 0.00 C ATOM 208 CD GLU A 14 -0.621 12.927 13.612 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.221 11.943 12.931 1.00 0.00 O ATOM 210 OE2 GLU A 14 -1.739 12.994 14.177 1.00 0.00 O ATOM 0 H GLU A 14 3.076 13.939 10.902 1.00 0.00 H new ATOM 0 HA GLU A 14 2.146 15.993 12.660 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.013 13.794 11.741 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.962 12.967 12.960 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.742 14.176 14.755 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.182 15.055 13.552 1.00 0.00 H new ATOM 217 N GLN A 15 4.496 13.838 13.600 1.00 0.00 N ATOM 218 CA GLN A 15 5.466 13.499 14.643 1.00 0.00 C ATOM 219 C GLN A 15 6.652 14.450 14.645 1.00 0.00 C ATOM 220 O GLN A 15 7.144 14.859 15.699 1.00 0.00 O ATOM 221 CB GLN A 15 5.939 12.019 14.553 1.00 0.00 C ATOM 222 CG GLN A 15 6.034 11.281 15.901 1.00 0.00 C ATOM 223 CD GLN A 15 7.339 11.560 16.636 1.00 0.00 C ATOM 224 OE1 GLN A 15 8.349 10.920 16.370 1.00 0.00 O ATOM 225 NE2 GLN A 15 7.321 12.496 17.609 1.00 0.00 N ATOM 0 H GLN A 15 4.611 13.293 12.745 1.00 0.00 H new ATOM 0 HA GLN A 15 4.945 13.615 15.593 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.253 11.473 13.905 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.918 11.995 14.073 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.196 11.577 16.532 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.941 10.209 15.730 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.463 13.011 17.805 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.166 12.688 18.148 1.00 0.00 H new ATOM 234 N ALA A 16 7.061 14.927 13.438 1.00 0.00 N ATOM 235 CA ALA A 16 8.184 15.824 13.182 1.00 0.00 C ATOM 236 C ALA A 16 7.838 17.273 13.490 1.00 0.00 C ATOM 237 O ALA A 16 8.698 18.147 13.564 1.00 0.00 O ATOM 238 CB ALA A 16 8.633 15.719 11.698 1.00 0.00 C ATOM 0 H ALA A 16 6.576 14.671 12.578 1.00 0.00 H new ATOM 0 HA ALA A 16 8.994 15.514 13.842 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.471 16.394 11.523 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.940 14.696 11.482 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.803 15.994 11.047 1.00 0.00 H new ATOM 244 N ALA A 17 6.521 17.524 13.701 1.00 0.00 N ATOM 245 CA ALA A 17 5.939 18.740 14.229 1.00 0.00 C ATOM 246 C ALA A 17 5.802 18.711 15.738 1.00 0.00 C ATOM 247 O ALA A 17 5.650 19.753 16.371 1.00 0.00 O ATOM 248 CB ALA A 17 4.547 19.000 13.600 1.00 0.00 C ATOM 0 H ALA A 17 5.810 16.825 13.487 1.00 0.00 H new ATOM 0 HA ALA A 17 6.624 19.546 13.966 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.128 19.919 14.011 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.649 19.099 12.519 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.884 18.165 13.827 1.00 0.00 H new ATOM 254 N LYS A 18 5.858 17.494 16.351 1.00 0.00 N ATOM 255 CA LYS A 18 5.644 17.289 17.772 1.00 0.00 C ATOM 256 C LYS A 18 6.965 17.395 18.492 1.00 0.00 C ATOM 257 O LYS A 18 7.084 18.107 19.476 1.00 0.00 O ATOM 258 CB LYS A 18 4.946 15.945 18.110 1.00 0.00 C ATOM 259 CG LYS A 18 4.327 15.947 19.521 1.00 0.00 C ATOM 260 CD LYS A 18 4.421 14.604 20.243 1.00 0.00 C ATOM 261 CE LYS A 18 3.882 14.698 21.678 1.00 0.00 C ATOM 262 NZ LYS A 18 4.024 13.388 22.349 1.00 0.00 N ATOM 0 H LYS A 18 6.057 16.631 15.845 1.00 0.00 H new ATOM 0 HA LYS A 18 4.961 18.069 18.110 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.167 15.748 17.374 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.669 15.133 18.034 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.824 16.707 20.123 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.278 16.235 19.446 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.858 13.852 19.690 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.459 14.273 20.264 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.427 15.463 22.232 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.835 14.999 21.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.658 13.454 23.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.486 12.669 21.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.028 13.118 22.375 1.00 0.00 H new ATOM 276 N ASP A 19 8.048 16.774 17.950 1.00 0.00 N ATOM 277 CA ASP A 19 9.395 16.866 18.528 1.00 0.00 C ATOM 278 C ASP A 19 10.159 18.052 17.950 1.00 0.00 C ATOM 279 O ASP A 19 11.369 18.185 18.109 1.00 0.00 O ATOM 280 CB ASP A 19 10.216 15.535 18.473 1.00 0.00 C ATOM 281 CG ASP A 19 9.678 14.568 19.541 1.00 0.00 C ATOM 282 OD1 ASP A 19 9.617 14.974 20.735 1.00 0.00 O ATOM 283 OD2 ASP A 19 9.300 13.415 19.196 1.00 0.00 O ATOM 0 H ASP A 19 8.001 16.202 17.106 1.00 0.00 H new ATOM 0 HA ASP A 19 9.252 17.045 19.594 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.136 15.085 17.484 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.273 15.737 18.647 1.00 0.00 H new ATOM 288 N ALA A 20 9.396 18.983 17.315 1.00 0.00 N ATOM 289 CA ALA A 20 9.746 20.343 16.954 1.00 0.00 C ATOM 290 C ALA A 20 9.395 21.357 18.031 1.00 0.00 C ATOM 291 O ALA A 20 10.147 22.317 18.201 1.00 0.00 O ATOM 292 CB ALA A 20 9.060 20.799 15.648 1.00 0.00 C ATOM 0 H ALA A 20 8.443 18.760 17.028 1.00 0.00 H new ATOM 0 HA ALA A 20 10.828 20.314 16.822 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.354 21.824 15.421 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.363 20.145 14.830 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.978 20.751 15.769 1.00 0.00 H new ATOM 298 N GLU A 21 8.237 21.174 18.768 1.00 0.00 N ATOM 299 CA GLU A 21 7.728 22.087 19.814 1.00 0.00 C ATOM 300 C GLU A 21 8.424 21.820 21.127 1.00 0.00 C ATOM 301 O GLU A 21 8.596 22.688 21.983 1.00 0.00 O ATOM 302 CB GLU A 21 6.171 21.991 20.122 1.00 0.00 C ATOM 303 CG GLU A 21 5.650 20.772 20.965 1.00 0.00 C ATOM 304 CD GLU A 21 4.219 20.909 21.469 1.00 0.00 C ATOM 305 OE1 GLU A 21 3.925 21.888 22.218 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.419 19.986 21.166 1.00 0.00 O ATOM 0 H GLU A 21 7.634 20.363 18.631 1.00 0.00 H new ATOM 0 HA GLU A 21 7.929 23.076 19.402 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.879 22.903 20.642 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.644 21.985 19.168 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.721 19.871 20.356 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.310 20.632 21.821 1.00 0.00 H new ATOM 313 N ASN A 22 8.814 20.523 21.282 1.00 0.00 N ATOM 314 CA ASN A 22 9.167 19.825 22.517 1.00 0.00 C ATOM 315 C ASN A 22 10.449 20.340 23.124 1.00 0.00 C ATOM 316 O ASN A 22 10.630 20.298 24.333 1.00 0.00 O ATOM 317 CB ASN A 22 9.264 18.271 22.313 1.00 0.00 C ATOM 318 CG ASN A 22 7.877 17.616 22.371 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.913 18.253 22.789 1.00 0.00 O ATOM 320 ND2 ASN A 22 7.748 16.322 21.991 1.00 0.00 N ATOM 0 H ASN A 22 8.890 19.905 20.474 1.00 0.00 H new ATOM 0 HA ASN A 22 8.354 20.032 23.212 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.731 18.056 21.352 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.905 17.840 23.082 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.840 15.861 22.050 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.559 15.808 21.646 1.00 0.00 H new ATOM 327 N ALA A 23 11.315 20.964 22.284 1.00 0.00 N ATOM 328 CA ALA A 23 12.554 21.609 22.691 1.00 0.00 C ATOM 329 C ALA A 23 12.321 23.003 23.262 1.00 0.00 C ATOM 330 O ALA A 23 13.035 23.435 24.160 1.00 0.00 O ATOM 331 CB ALA A 23 13.575 21.697 21.526 1.00 0.00 C ATOM 0 H ALA A 23 11.150 21.024 21.279 1.00 0.00 H new ATOM 0 HA ALA A 23 12.969 20.977 23.476 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.485 22.186 21.875 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.814 20.693 21.175 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.145 22.274 20.708 1.00 0.00 H new ATOM 337 N SER A 24 11.270 23.732 22.788 1.00 0.00 N ATOM 338 CA SER A 24 10.864 25.054 23.251 1.00 0.00 C ATOM 339 C SER A 24 9.863 24.980 24.376 1.00 0.00 C ATOM 340 O SER A 24 9.638 25.964 25.068 1.00 0.00 O ATOM 341 CB SER A 24 10.286 25.942 22.118 1.00 0.00 C ATOM 342 OG SER A 24 11.207 26.008 21.034 1.00 0.00 O ATOM 0 H SER A 24 10.670 23.382 22.041 1.00 0.00 H new ATOM 0 HA SER A 24 11.781 25.517 23.616 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.335 25.534 21.774 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.085 26.944 22.497 1.00 0.00 H new ATOM 0 HG SER A 24 10.834 26.569 20.322 1.00 0.00 H new ATOM 348 N LYS A 25 9.273 23.771 24.619 1.00 0.00 N ATOM 349 CA LYS A 25 8.520 23.416 25.817 1.00 0.00 C ATOM 350 C LYS A 25 9.422 23.235 27.022 1.00 0.00 C ATOM 351 O LYS A 25 9.132 23.749 28.100 1.00 0.00 O ATOM 352 CB LYS A 25 7.714 22.100 25.603 1.00 0.00 C ATOM 353 CG LYS A 25 6.366 22.312 24.912 1.00 0.00 C ATOM 354 CD LYS A 25 5.440 23.131 25.821 1.00 0.00 C ATOM 355 CE LYS A 25 3.963 23.150 25.424 1.00 0.00 C ATOM 356 NZ LYS A 25 3.822 23.633 24.036 1.00 0.00 N ATOM 0 H LYS A 25 9.323 23.004 23.949 1.00 0.00 H new ATOM 0 HA LYS A 25 7.837 24.245 26.005 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.313 21.410 25.009 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.546 21.625 26.570 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.510 22.829 23.964 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.908 21.349 24.684 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.519 22.740 26.835 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.803 24.158 25.846 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.540 22.149 25.515 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.404 23.795 26.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.829 23.885 23.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.423 24.470 23.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.114 22.884 23.376 1.00 0.00 H new ATOM 370 N GLU A 26 10.585 22.554 26.792 1.00 0.00 N ATOM 371 CA GLU A 26 11.707 22.464 27.730 1.00 0.00 C ATOM 372 C GLU A 26 12.460 23.784 27.870 1.00 0.00 C ATOM 373 O GLU A 26 12.506 24.376 28.946 1.00 0.00 O ATOM 374 CB GLU A 26 12.740 21.361 27.335 1.00 0.00 C ATOM 375 CG GLU A 26 12.164 19.929 27.224 1.00 0.00 C ATOM 376 CD GLU A 26 13.219 18.989 26.606 1.00 0.00 C ATOM 377 OE1 GLU A 26 13.840 19.428 25.598 1.00 0.00 O ATOM 378 OE2 GLU A 26 13.441 17.862 27.133 1.00 0.00 O ATOM 0 H GLU A 26 10.755 22.047 25.924 1.00 0.00 H new ATOM 0 HA GLU A 26 11.245 22.202 28.682 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.188 21.631 26.378 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.543 21.357 28.072 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.873 19.566 28.210 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.264 19.936 26.609 1.00 0.00 H new