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 Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.44 K(o=-0.44,f=-3!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -0.316! (180deg=-1.73!) USER MOD Single : A 22 ASN : amide:sc= 1.12 K(o=1.1,f=-0.047) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= 2.11 (180deg=-1.68!) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -0.419 11.960 9.105 1.00 0.00 N ATOM 153 CA SER A 10 -1.332 11.802 10.209 1.00 0.00 C ATOM 154 C SER A 10 -0.426 12.315 11.282 1.00 0.00 C ATOM 155 O SER A 10 0.489 13.089 10.976 1.00 0.00 O ATOM 156 CB SER A 10 -1.786 10.323 10.509 1.00 0.00 C ATOM 157 OG SER A 10 -2.673 9.853 9.499 1.00 0.00 O ATOM 0 HA SER A 10 -2.294 12.293 10.065 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.912 9.673 10.564 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.278 10.278 11.481 1.00 0.00 H new ATOM 0 HG SER A 10 -2.942 8.933 9.702 1.00 0.00 H new ATOM 163 N GLN A 11 -0.584 11.824 12.540 1.00 0.00 N ATOM 164 CA GLN A 11 0.128 12.221 13.747 1.00 0.00 C ATOM 165 C GLN A 11 1.578 11.761 13.743 1.00 0.00 C ATOM 166 O GLN A 11 2.464 12.464 14.220 1.00 0.00 O ATOM 167 CB GLN A 11 -0.633 11.777 15.028 1.00 0.00 C ATOM 168 CG GLN A 11 -0.822 10.248 15.247 1.00 0.00 C ATOM 169 CD GLN A 11 -0.004 9.761 16.444 1.00 0.00 C ATOM 170 OE1 GLN A 11 0.823 10.508 16.956 1.00 0.00 O ATOM 171 NE2 GLN A 11 -0.255 8.522 16.943 1.00 0.00 N ATOM 0 H GLN A 11 -1.265 11.089 12.732 1.00 0.00 H new ATOM 0 HA GLN A 11 0.160 13.310 13.756 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.104 12.179 15.892 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.619 12.241 15.013 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.877 10.028 15.409 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.518 9.708 14.350 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.949 7.923 16.496 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.250 8.191 17.765 1.00 0.00 H new ATOM 180 N ASP A 12 1.855 10.626 13.040 1.00 0.00 N ATOM 181 CA ASP A 12 3.170 10.041 12.804 1.00 0.00 C ATOM 182 C ASP A 12 3.907 10.659 11.620 1.00 0.00 C ATOM 183 O ASP A 12 4.998 10.214 11.269 1.00 0.00 O ATOM 184 CB ASP A 12 3.115 8.506 12.541 1.00 0.00 C ATOM 185 CG ASP A 12 2.440 7.769 13.685 1.00 0.00 C ATOM 186 OD1 ASP A 12 1.187 7.895 13.763 1.00 0.00 O ATOM 187 OD2 ASP A 12 3.147 7.074 14.460 1.00 0.00 O ATOM 0 H ASP A 12 1.112 10.078 12.606 1.00 0.00 H new ATOM 0 HA ASP A 12 3.706 10.252 13.729 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.575 8.314 11.614 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.126 8.122 12.406 1.00 0.00 H new ATOM 192 N ALA A 13 3.341 11.736 11.002 1.00 0.00 N ATOM 193 CA ALA A 13 4.105 12.684 10.199 1.00 0.00 C ATOM 194 C ALA A 13 4.309 13.938 10.998 1.00 0.00 C ATOM 195 O ALA A 13 5.249 14.687 10.747 1.00 0.00 O ATOM 196 CB ALA A 13 3.420 13.150 8.886 1.00 0.00 C ATOM 0 H ALA A 13 2.346 11.953 11.058 1.00 0.00 H new ATOM 0 HA ALA A 13 5.018 12.149 9.938 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.071 13.852 8.365 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.232 12.287 8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.475 13.639 9.122 1.00 0.00 H new ATOM 202 N GLU A 14 3.391 14.210 11.965 1.00 0.00 N ATOM 203 CA GLU A 14 3.177 15.492 12.603 1.00 0.00 C ATOM 204 C GLU A 14 4.108 15.629 13.775 1.00 0.00 C ATOM 205 O GLU A 14 4.794 16.631 13.923 1.00 0.00 O ATOM 206 CB GLU A 14 1.708 15.663 13.086 1.00 0.00 C ATOM 207 CG GLU A 14 1.322 17.131 13.293 1.00 0.00 C ATOM 208 CD GLU A 14 -0.024 17.243 13.996 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.176 16.695 15.128 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.872 18.023 13.506 1.00 0.00 O ATOM 0 H GLU A 14 2.761 13.491 12.322 1.00 0.00 H new ATOM 0 HA GLU A 14 3.378 16.269 11.865 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.035 15.214 12.356 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.572 15.120 14.021 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.088 17.633 13.883 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.278 17.639 12.330 1.00 0.00 H new ATOM 217 N GLN A 15 4.218 14.548 14.595 1.00 0.00 N ATOM 218 CA GLN A 15 4.984 14.365 15.827 1.00 0.00 C ATOM 219 C GLN A 15 6.488 14.432 15.603 1.00 0.00 C ATOM 220 O GLN A 15 7.267 14.799 16.483 1.00 0.00 O ATOM 221 CB GLN A 15 4.631 13.001 16.507 1.00 0.00 C ATOM 222 CG GLN A 15 5.121 12.831 17.961 1.00 0.00 C ATOM 223 CD GLN A 15 4.273 13.688 18.893 1.00 0.00 C ATOM 224 OE1 GLN A 15 3.140 13.361 19.222 1.00 0.00 O ATOM 225 NE2 GLN A 15 4.800 14.865 19.302 1.00 0.00 N ATOM 0 H GLN A 15 3.707 13.695 14.368 1.00 0.00 H new ATOM 0 HA GLN A 15 4.703 15.191 16.480 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.548 12.878 16.491 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.052 12.196 15.905 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.057 11.784 18.256 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.169 13.121 18.038 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.745 15.126 19.021 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.252 15.492 19.891 1.00 0.00 H new ATOM 234 N ALA A 16 6.886 14.129 14.339 1.00 0.00 N ATOM 235 CA ALA A 16 8.236 14.219 13.813 1.00 0.00 C ATOM 236 C ALA A 16 8.561 15.621 13.320 1.00 0.00 C ATOM 237 O ALA A 16 9.727 15.989 13.222 1.00 0.00 O ATOM 238 CB ALA A 16 8.451 13.218 12.652 1.00 0.00 C ATOM 0 H ALA A 16 6.223 13.800 13.638 1.00 0.00 H new ATOM 0 HA ALA A 16 8.905 13.972 14.637 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.471 13.308 12.278 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.285 12.203 13.012 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.749 13.438 11.848 1.00 0.00 H new ATOM 244 N ALA A 17 7.523 16.472 13.041 1.00 0.00 N ATOM 245 CA ALA A 17 7.711 17.899 12.760 1.00 0.00 C ATOM 246 C ALA A 17 7.626 18.706 14.042 1.00 0.00 C ATOM 247 O ALA A 17 8.172 19.803 14.152 1.00 0.00 O ATOM 248 CB ALA A 17 6.704 18.465 11.723 1.00 0.00 C ATOM 0 H ALA A 17 6.548 16.173 13.009 1.00 0.00 H new ATOM 0 HA ALA A 17 8.704 17.990 12.320 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.902 19.525 11.564 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.814 17.930 10.780 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.688 18.338 12.096 1.00 0.00 H new ATOM 254 N LYS A 18 6.918 18.142 15.068 1.00 0.00 N ATOM 255 CA LYS A 18 6.565 18.746 16.345 1.00 0.00 C ATOM 256 C LYS A 18 7.734 18.754 17.301 1.00 0.00 C ATOM 257 O LYS A 18 7.741 19.541 18.237 1.00 0.00 O ATOM 258 CB LYS A 18 5.375 18.047 17.076 1.00 0.00 C ATOM 259 CG LYS A 18 3.978 18.405 16.548 1.00 0.00 C ATOM 260 CD LYS A 18 2.865 17.696 17.350 1.00 0.00 C ATOM 261 CE LYS A 18 1.584 18.518 17.580 1.00 0.00 C ATOM 262 NZ LYS A 18 0.839 18.744 16.329 1.00 0.00 N ATOM 0 H LYS A 18 6.566 17.188 14.996 1.00 0.00 H new ATOM 0 HA LYS A 18 6.264 19.760 16.080 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.508 16.968 17.001 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.421 18.301 18.135 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.834 19.484 16.602 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.904 18.126 15.497 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.597 16.776 16.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.269 17.407 18.320 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.944 17.999 18.294 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.845 19.478 18.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.274 19.613 16.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.508 18.842 15.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.208 17.937 16.150 1.00 0.00 H new ATOM 276 N ASP A 19 8.764 17.907 17.047 1.00 0.00 N ATOM 277 CA ASP A 19 9.993 17.773 17.837 1.00 0.00 C ATOM 278 C ASP A 19 11.001 18.849 17.465 1.00 0.00 C ATOM 279 O ASP A 19 11.800 19.290 18.284 1.00 0.00 O ATOM 280 CB ASP A 19 10.649 16.343 17.740 1.00 0.00 C ATOM 281 CG ASP A 19 11.461 15.980 19.013 1.00 0.00 C ATOM 282 OD1 ASP A 19 10.817 16.036 20.099 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.665 15.603 18.921 1.00 0.00 O ATOM 0 H ASP A 19 8.750 17.274 16.247 1.00 0.00 H new ATOM 0 HA ASP A 19 9.696 17.906 18.877 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.869 15.598 17.584 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.305 16.305 16.870 1.00 0.00 H new ATOM 288 N ALA A 20 10.930 19.365 16.210 1.00 0.00 N ATOM 289 CA ALA A 20 11.835 20.371 15.650 1.00 0.00 C ATOM 290 C ALA A 20 11.406 21.791 15.989 1.00 0.00 C ATOM 291 O ALA A 20 12.227 22.698 16.135 1.00 0.00 O ATOM 292 CB ALA A 20 11.945 20.237 14.110 1.00 0.00 C ATOM 0 H ALA A 20 10.212 19.074 15.547 1.00 0.00 H new ATOM 0 HA ALA A 20 12.807 20.184 16.106 1.00 0.00 H new ATOM 0 HB1 ALA A 20 12.624 20.998 13.726 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.328 19.248 13.857 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.960 20.370 13.662 1.00 0.00 H new ATOM 298 N GLU A 21 10.071 21.993 16.154 1.00 0.00 N ATOM 299 CA GLU A 21 9.468 23.221 16.639 1.00 0.00 C ATOM 300 C GLU A 21 9.319 23.234 18.158 1.00 0.00 C ATOM 301 O GLU A 21 8.944 24.262 18.721 1.00 0.00 O ATOM 302 CB GLU A 21 8.101 23.488 15.947 1.00 0.00 C ATOM 303 CG GLU A 21 7.046 22.356 16.115 1.00 0.00 C ATOM 304 CD GLU A 21 5.711 22.844 16.666 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.529 24.079 16.798 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.848 22.002 17.017 1.00 0.00 O ATOM 0 H GLU A 21 9.382 21.272 15.941 1.00 0.00 H new ATOM 0 HA GLU A 21 10.150 24.030 16.376 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.685 24.414 16.344 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.275 23.647 14.883 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.879 21.880 15.149 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.447 21.592 16.781 1.00 0.00 H new ATOM 313 N ASN A 22 9.617 22.094 18.857 1.00 0.00 N ATOM 314 CA ASN A 22 9.602 21.916 20.307 1.00 0.00 C ATOM 315 C ASN A 22 10.908 22.351 20.936 1.00 0.00 C ATOM 316 O ASN A 22 10.958 22.637 22.129 1.00 0.00 O ATOM 317 CB ASN A 22 9.263 20.454 20.782 1.00 0.00 C ATOM 318 CG ASN A 22 7.879 20.434 21.435 1.00 0.00 C ATOM 319 OD1 ASN A 22 7.764 20.952 22.540 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.817 19.902 20.780 1.00 0.00 N ATOM 0 H ASN A 22 9.887 21.237 18.374 1.00 0.00 H new ATOM 0 HA ASN A 22 8.789 22.558 20.647 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.286 19.771 19.933 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.015 20.107 21.490 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.891 19.926 21.206 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.945 19.478 19.861 1.00 0.00 H new ATOM 327 N ALA A 23 11.990 22.498 20.124 1.00 0.00 N ATOM 328 CA ALA A 23 13.320 22.956 20.548 1.00 0.00 C ATOM 329 C ALA A 23 13.408 24.411 21.038 1.00 0.00 C ATOM 330 O ALA A 23 14.309 24.778 21.785 1.00 0.00 O ATOM 331 CB ALA A 23 14.373 22.775 19.425 1.00 0.00 C ATOM 0 H ALA A 23 11.947 22.291 19.126 1.00 0.00 H new ATOM 0 HA ALA A 23 13.528 22.317 21.406 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.344 23.125 19.776 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.442 21.721 19.158 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.074 23.352 18.550 1.00 0.00 H new ATOM 337 N SER A 24 12.443 25.284 20.643 1.00 0.00 N ATOM 338 CA SER A 24 12.280 26.653 21.122 1.00 0.00 C ATOM 339 C SER A 24 11.364 26.773 22.324 1.00 0.00 C ATOM 340 O SER A 24 11.336 27.794 23.012 1.00 0.00 O ATOM 341 CB SER A 24 11.785 27.599 19.986 1.00 0.00 C ATOM 342 OG SER A 24 12.496 27.339 18.778 1.00 0.00 O ATOM 0 H SER A 24 11.737 25.027 19.954 1.00 0.00 H new ATOM 0 HA SER A 24 13.274 26.962 21.446 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.717 27.456 19.825 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.926 28.638 20.282 1.00 0.00 H new ATOM 0 HG SER A 24 12.174 27.939 18.073 1.00 0.00 H new ATOM 348 N LYS A 25 10.545 25.710 22.557 1.00 0.00 N ATOM 349 CA LYS A 25 9.446 25.586 23.495 1.00 0.00 C ATOM 350 C LYS A 25 9.913 25.049 24.831 1.00 0.00 C ATOM 351 O LYS A 25 9.363 25.365 25.890 1.00 0.00 O ATOM 352 CB LYS A 25 8.392 24.663 22.846 1.00 0.00 C ATOM 353 CG LYS A 25 7.743 25.295 21.609 1.00 0.00 C ATOM 354 CD LYS A 25 6.570 24.467 21.074 1.00 0.00 C ATOM 355 CE LYS A 25 5.740 25.156 19.974 1.00 0.00 C ATOM 356 NZ LYS A 25 6.510 25.376 18.728 1.00 0.00 N ATOM 0 H LYS A 25 10.669 24.846 22.030 1.00 0.00 H new ATOM 0 HA LYS A 25 9.013 26.564 23.703 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.862 23.721 22.565 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.619 24.428 23.578 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.393 26.297 21.858 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.493 25.405 20.826 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.957 23.526 20.682 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.910 24.219 21.905 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.863 24.547 19.752 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.377 26.114 20.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.560 26.395 18.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.472 24.998 18.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.039 24.890 17.938 1.00 0.00 H new ATOM 370 N GLU A 26 11.065 24.312 24.816 1.00 0.00 N ATOM 371 CA GLU A 26 11.794 23.788 25.972 1.00 0.00 C ATOM 372 C GLU A 26 12.625 24.863 26.681 1.00 0.00 C ATOM 373 O GLU A 26 13.523 24.573 27.461 1.00 0.00 O ATOM 374 CB GLU A 26 12.702 22.563 25.590 1.00 0.00 C ATOM 375 CG GLU A 26 13.741 22.819 24.471 1.00 0.00 C ATOM 376 CD GLU A 26 14.618 21.588 24.204 1.00 0.00 C ATOM 377 OE1 GLU A 26 14.131 20.653 23.514 1.00 0.00 O ATOM 378 OE2 GLU A 26 15.784 21.575 24.687 1.00 0.00 O ATOM 0 H GLU A 26 11.520 24.064 23.938 1.00 0.00 H new ATOM 0 HA GLU A 26 11.032 23.445 26.671 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.232 22.235 26.484 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.058 21.740 25.281 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.223 23.100 23.554 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.374 23.661 24.751 1.00 0.00 H new