USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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 Set 1.1: A 22 ASN : amide:sc= 1.61 K(o=2.8,f=-11!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -145:sc= 1.19 (180deg=-0.612) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0187 K(o=-0.019,f=-0.81) USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= 1.06 (180deg=0.682) USER MOD Single : A 24 SER OG : rot -45:sc= 0.0185 USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -0.596 13.061 8.951 1.00 0.00 N ATOM 153 CA SER A 10 -1.080 12.038 9.852 1.00 0.00 C ATOM 154 C SER A 10 -0.195 12.256 11.035 1.00 0.00 C ATOM 155 O SER A 10 0.567 13.231 11.036 1.00 0.00 O ATOM 156 CB SER A 10 -0.935 10.566 9.336 1.00 0.00 C ATOM 157 OG SER A 10 -1.949 10.299 8.372 1.00 0.00 O ATOM 0 HA SER A 10 -2.153 12.129 10.020 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.050 10.420 8.893 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.017 9.868 10.169 1.00 0.00 H new ATOM 0 HG SER A 10 -1.858 9.379 8.048 1.00 0.00 H new ATOM 163 N GLN A 11 -0.230 11.310 12.030 1.00 0.00 N ATOM 164 CA GLN A 11 0.468 11.336 13.320 1.00 0.00 C ATOM 165 C GLN A 11 1.973 11.486 13.219 1.00 0.00 C ATOM 166 O GLN A 11 2.593 12.197 13.997 1.00 0.00 O ATOM 167 CB GLN A 11 0.135 10.105 14.215 1.00 0.00 C ATOM 168 CG GLN A 11 0.655 8.719 13.730 1.00 0.00 C ATOM 169 CD GLN A 11 0.217 7.619 14.697 1.00 0.00 C ATOM 170 OE1 GLN A 11 -0.381 6.610 14.344 1.00 0.00 O ATOM 171 NE2 GLN A 11 0.512 7.803 16.004 1.00 0.00 N ATOM 0 H GLN A 11 -0.788 10.463 11.925 1.00 0.00 H new ATOM 0 HA GLN A 11 0.082 12.239 13.793 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.540 10.290 15.210 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.948 10.044 14.318 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.272 8.508 12.732 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.742 8.736 13.657 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.010 8.642 16.301 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.237 7.103 16.692 1.00 0.00 H new ATOM 180 N ASP A 12 2.550 10.904 12.135 1.00 0.00 N ATOM 181 CA ASP A 12 3.937 10.925 11.692 1.00 0.00 C ATOM 182 C ASP A 12 4.393 12.240 11.124 1.00 0.00 C ATOM 183 O ASP A 12 5.584 12.441 10.906 1.00 0.00 O ATOM 184 CB ASP A 12 4.137 9.890 10.556 1.00 0.00 C ATOM 185 CG ASP A 12 4.035 8.527 11.208 1.00 0.00 C ATOM 186 OD1 ASP A 12 5.004 8.145 11.911 1.00 0.00 O ATOM 187 OD2 ASP A 12 2.944 7.914 11.077 1.00 0.00 O ATOM 0 H ASP A 12 1.979 10.354 11.493 1.00 0.00 H new ATOM 0 HA ASP A 12 4.516 10.711 12.590 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.379 10.010 9.782 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.107 10.021 10.076 1.00 0.00 H new ATOM 192 N ALA A 13 3.447 13.180 10.889 1.00 0.00 N ATOM 193 CA ALA A 13 3.739 14.523 10.419 1.00 0.00 C ATOM 194 C ALA A 13 3.625 15.465 11.583 1.00 0.00 C ATOM 195 O ALA A 13 4.278 16.502 11.611 1.00 0.00 O ATOM 196 CB ALA A 13 2.770 14.993 9.308 1.00 0.00 C ATOM 0 H ALA A 13 2.451 13.008 11.027 1.00 0.00 H new ATOM 0 HA ALA A 13 4.743 14.516 9.996 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.036 16.003 8.996 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.841 14.319 8.454 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.749 14.989 9.690 1.00 0.00 H new ATOM 202 N GLU A 14 2.784 15.104 12.588 1.00 0.00 N ATOM 203 CA GLU A 14 2.425 15.912 13.735 1.00 0.00 C ATOM 204 C GLU A 14 3.438 15.697 14.851 1.00 0.00 C ATOM 205 O GLU A 14 3.755 16.602 15.616 1.00 0.00 O ATOM 206 CB GLU A 14 0.983 15.565 14.204 1.00 0.00 C ATOM 207 CG GLU A 14 0.265 16.755 14.867 1.00 0.00 C ATOM 208 CD GLU A 14 -0.851 16.261 15.778 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.457 15.706 16.840 1.00 0.00 O ATOM 210 OE2 GLU A 14 -2.053 16.472 15.490 1.00 0.00 O ATOM 0 H GLU A 14 2.327 14.192 12.600 1.00 0.00 H new ATOM 0 HA GLU A 14 2.441 16.966 13.458 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.400 15.227 13.348 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.026 14.735 14.909 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.979 17.344 15.443 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.146 17.412 14.101 1.00 0.00 H new ATOM 217 N GLN A 15 4.011 14.459 14.891 1.00 0.00 N ATOM 218 CA GLN A 15 5.024 13.920 15.788 1.00 0.00 C ATOM 219 C GLN A 15 6.414 14.305 15.323 1.00 0.00 C ATOM 220 O GLN A 15 7.336 14.458 16.118 1.00 0.00 O ATOM 221 CB GLN A 15 4.951 12.362 15.870 1.00 0.00 C ATOM 222 CG GLN A 15 5.818 11.668 16.944 1.00 0.00 C ATOM 223 CD GLN A 15 5.307 12.033 18.330 1.00 0.00 C ATOM 224 OE1 GLN A 15 4.097 12.080 18.544 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.212 12.316 19.296 1.00 0.00 N ATOM 0 H GLN A 15 3.728 13.753 14.212 1.00 0.00 H new ATOM 0 HA GLN A 15 4.826 14.343 16.773 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.912 12.082 16.042 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.233 11.959 14.897 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.787 10.587 16.807 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.859 11.973 16.838 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.210 12.269 19.090 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.896 12.576 20.230 1.00 0.00 H new ATOM 234 N ALA A 16 6.586 14.522 13.997 1.00 0.00 N ATOM 235 CA ALA A 16 7.811 15.015 13.381 1.00 0.00 C ATOM 236 C ALA A 16 7.848 16.535 13.267 1.00 0.00 C ATOM 237 O ALA A 16 8.823 17.108 12.785 1.00 0.00 O ATOM 238 CB ALA A 16 8.000 14.360 11.994 1.00 0.00 C ATOM 0 H ALA A 16 5.845 14.349 13.318 1.00 0.00 H new ATOM 0 HA ALA A 16 8.637 14.736 14.035 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.917 14.732 11.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.065 13.278 12.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.151 14.607 11.356 1.00 0.00 H new ATOM 244 N ALA A 17 6.761 17.233 13.706 1.00 0.00 N ATOM 245 CA ALA A 17 6.712 18.666 13.981 1.00 0.00 C ATOM 246 C ALA A 17 7.059 18.968 15.433 1.00 0.00 C ATOM 247 O ALA A 17 7.440 20.081 15.797 1.00 0.00 O ATOM 248 CB ALA A 17 5.296 19.243 13.703 1.00 0.00 C ATOM 0 H ALA A 17 5.866 16.775 13.879 1.00 0.00 H new ATOM 0 HA ALA A 17 7.444 19.130 13.320 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.290 20.312 13.917 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.036 19.081 12.657 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.567 18.742 14.340 1.00 0.00 H new ATOM 254 N LYS A 18 6.886 17.954 16.328 1.00 0.00 N ATOM 255 CA LYS A 18 6.653 18.089 17.767 1.00 0.00 C ATOM 256 C LYS A 18 7.959 18.173 18.524 1.00 0.00 C ATOM 257 O LYS A 18 8.044 18.691 19.636 1.00 0.00 O ATOM 258 CB LYS A 18 5.752 16.921 18.277 1.00 0.00 C ATOM 259 CG LYS A 18 4.323 17.356 18.653 1.00 0.00 C ATOM 260 CD LYS A 18 3.339 16.172 18.820 1.00 0.00 C ATOM 261 CE LYS A 18 1.928 16.540 19.330 1.00 0.00 C ATOM 262 NZ LYS A 18 1.060 17.171 18.295 1.00 0.00 N ATOM 0 H LYS A 18 6.909 16.977 16.034 1.00 0.00 H new ATOM 0 HA LYS A 18 6.123 19.023 17.952 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.697 16.154 17.505 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.223 16.464 19.147 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.358 17.923 19.583 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.942 18.028 17.884 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.238 15.669 17.858 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.779 15.453 19.511 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.439 15.639 19.701 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.024 17.221 20.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.575 17.995 18.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.645 17.477 17.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.354 16.482 17.967 1.00 0.00 H new ATOM 276 N ASP A 19 9.026 17.682 17.878 1.00 0.00 N ATOM 277 CA ASP A 19 10.422 17.790 18.275 1.00 0.00 C ATOM 278 C ASP A 19 11.132 19.006 17.697 1.00 0.00 C ATOM 279 O ASP A 19 12.249 19.335 18.091 1.00 0.00 O ATOM 280 CB ASP A 19 11.167 16.444 17.990 1.00 0.00 C ATOM 281 CG ASP A 19 11.132 15.540 19.239 1.00 0.00 C ATOM 282 OD1 ASP A 19 10.769 16.011 20.349 1.00 0.00 O ATOM 283 OD2 ASP A 19 11.513 14.354 19.095 1.00 0.00 O ATOM 0 H ASP A 19 8.920 17.165 17.005 1.00 0.00 H new ATOM 0 HA ASP A 19 10.443 17.965 19.351 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.699 15.932 17.149 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.200 16.645 17.707 1.00 0.00 H new ATOM 288 N ALA A 20 10.473 19.739 16.754 1.00 0.00 N ATOM 289 CA ALA A 20 10.973 20.965 16.133 1.00 0.00 C ATOM 290 C ALA A 20 10.541 22.192 16.905 1.00 0.00 C ATOM 291 O ALA A 20 11.242 23.205 16.922 1.00 0.00 O ATOM 292 CB ALA A 20 10.532 21.117 14.655 1.00 0.00 C ATOM 0 H ALA A 20 9.553 19.470 16.406 1.00 0.00 H new ATOM 0 HA ALA A 20 12.059 20.881 16.155 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.934 22.045 14.249 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.908 20.274 14.075 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.444 21.138 14.600 1.00 0.00 H new ATOM 298 N GLU A 21 9.370 22.089 17.605 1.00 0.00 N ATOM 299 CA GLU A 21 8.854 23.094 18.529 1.00 0.00 C ATOM 300 C GLU A 21 9.506 22.915 19.879 1.00 0.00 C ATOM 301 O GLU A 21 9.865 23.876 20.544 1.00 0.00 O ATOM 302 CB GLU A 21 7.304 23.055 18.716 1.00 0.00 C ATOM 303 CG GLU A 21 6.731 21.630 18.918 1.00 0.00 C ATOM 304 CD GLU A 21 5.700 21.534 20.029 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.857 22.216 21.064 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.716 20.764 19.875 1.00 0.00 O ATOM 0 H GLU A 21 8.759 21.276 17.525 1.00 0.00 H new ATOM 0 HA GLU A 21 9.095 24.061 18.087 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.036 23.669 19.576 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.831 23.506 17.843 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.278 21.295 17.985 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.551 20.947 19.137 1.00 0.00 H new ATOM 313 N ASN A 22 9.783 21.644 20.290 1.00 0.00 N ATOM 314 CA ASN A 22 10.391 21.290 21.570 1.00 0.00 C ATOM 315 C ASN A 22 11.900 21.492 21.627 1.00 0.00 C ATOM 316 O ASN A 22 12.534 21.090 22.593 1.00 0.00 O ATOM 317 CB ASN A 22 10.022 19.854 22.072 1.00 0.00 C ATOM 318 CG ASN A 22 8.637 19.857 22.748 1.00 0.00 C ATOM 319 OD1 ASN A 22 8.371 20.596 23.697 1.00 0.00 O ATOM 320 ND2 ASN A 22 7.703 19.003 22.278 1.00 0.00 N ATOM 0 H ASN A 22 9.577 20.829 19.712 1.00 0.00 H new ATOM 0 HA ASN A 22 9.943 22.008 22.256 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.022 19.158 21.233 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.776 19.504 22.777 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.779 18.970 22.709 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.921 18.390 21.492 1.00 0.00 H new ATOM 327 N ALA A 23 12.489 22.216 20.633 1.00 0.00 N ATOM 328 CA ALA A 23 13.861 22.716 20.641 1.00 0.00 C ATOM 329 C ALA A 23 13.964 24.094 21.286 1.00 0.00 C ATOM 330 O ALA A 23 15.002 24.448 21.839 1.00 0.00 O ATOM 331 CB ALA A 23 14.487 22.802 19.213 1.00 0.00 C ATOM 0 H ALA A 23 11.988 22.467 19.781 1.00 0.00 H new ATOM 0 HA ALA A 23 14.418 21.987 21.229 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.507 23.180 19.285 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.499 21.810 18.761 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.893 23.476 18.595 1.00 0.00 H new ATOM 337 N SER A 24 12.879 24.928 21.248 1.00 0.00 N ATOM 338 CA SER A 24 12.830 26.272 21.831 1.00 0.00 C ATOM 339 C SER A 24 12.340 26.203 23.256 1.00 0.00 C ATOM 340 O SER A 24 12.799 26.901 24.164 1.00 0.00 O ATOM 341 CB SER A 24 12.042 27.301 20.952 1.00 0.00 C ATOM 342 OG SER A 24 10.636 27.065 20.938 1.00 0.00 O ATOM 0 H SER A 24 12.004 24.661 20.797 1.00 0.00 H new ATOM 0 HA SER A 24 13.847 26.663 21.849 1.00 0.00 H new ATOM 0 HB2 SER A 24 12.231 28.308 21.324 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.421 27.262 19.931 1.00 0.00 H new ATOM 0 HG SER A 24 10.466 26.107 20.817 1.00 0.00 H new ATOM 348 N LYS A 25 11.460 25.196 23.472 1.00 0.00 N ATOM 349 CA LYS A 25 10.847 24.768 24.708 1.00 0.00 C ATOM 350 C LYS A 25 11.751 23.841 25.510 1.00 0.00 C ATOM 351 O LYS A 25 11.288 23.073 26.343 1.00 0.00 O ATOM 352 CB LYS A 25 9.538 24.022 24.380 1.00 0.00 C ATOM 353 CG LYS A 25 8.534 24.796 23.516 1.00 0.00 C ATOM 354 CD LYS A 25 7.380 23.952 22.952 1.00 0.00 C ATOM 355 CE LYS A 25 6.269 23.477 23.900 1.00 0.00 C ATOM 356 NZ LYS A 25 6.706 22.349 24.756 1.00 0.00 N ATOM 0 H LYS A 25 11.144 24.619 22.693 1.00 0.00 H new ATOM 0 HA LYS A 25 10.659 25.656 25.312 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.789 23.092 23.870 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.051 23.750 25.317 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.114 25.607 24.111 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.070 25.254 22.685 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.909 24.530 22.157 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.816 23.067 22.488 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.952 24.308 24.531 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.401 23.172 23.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.907 21.702 24.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.480 21.837 24.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.038 22.716 25.671 1.00 0.00 H new ATOM 370 N GLU A 26 13.083 23.963 25.276 1.00 0.00 N ATOM 371 CA GLU A 26 14.205 23.494 26.073 1.00 0.00 C ATOM 372 C GLU A 26 14.555 24.612 27.050 1.00 0.00 C ATOM 373 O GLU A 26 14.875 24.392 28.213 1.00 0.00 O ATOM 374 CB GLU A 26 15.453 23.238 25.161 1.00 0.00 C ATOM 375 CG GLU A 26 16.712 22.622 25.828 1.00 0.00 C ATOM 376 CD GLU A 26 16.618 21.097 25.842 1.00 0.00 C ATOM 377 OE1 GLU A 26 16.472 20.533 24.725 1.00 0.00 O ATOM 378 OE2 GLU A 26 16.651 20.501 26.949 1.00 0.00 O ATOM 0 H GLU A 26 13.411 24.442 24.437 1.00 0.00 H new ATOM 0 HA GLU A 26 13.941 22.567 26.582 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.147 22.580 24.348 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.741 24.188 24.711 1.00 0.00 H new ATOM 0 HG2 GLU A 26 17.606 22.932 25.287 1.00 0.00 H new ATOM 0 HG3 GLU A 26 16.810 22.996 26.847 1.00 0.00 H new