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 30:sc= 0.00209 USER MOD Single : A 11 GLN : amide:sc= -0.0567 K(o=-0.057,f=-1.9!) USER MOD Single : A 15 GLN : amide:sc= 0.35 X(o=0.35,f=-0.059) USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.237) USER MOD Single : A 22 ASN : amide:sc= -0.28 X(o=-0.28,f=-0.48) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0283 USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0837 (180deg=-0.391) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 1.280 11.263 7.419 1.00 0.00 N ATOM 153 CA SER A 10 0.535 10.496 8.388 1.00 0.00 C ATOM 154 C SER A 10 1.028 11.068 9.680 1.00 0.00 C ATOM 155 O SER A 10 1.630 12.146 9.682 1.00 0.00 O ATOM 156 CB SER A 10 0.824 8.961 8.296 1.00 0.00 C ATOM 157 OG SER A 10 0.434 8.429 7.029 1.00 0.00 O ATOM 0 HA SER A 10 -0.544 10.566 8.249 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.887 8.780 8.456 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.289 8.441 9.090 1.00 0.00 H new ATOM 0 HG SER A 10 0.522 9.122 6.342 1.00 0.00 H new ATOM 163 N GLN A 11 0.889 10.323 10.813 1.00 0.00 N ATOM 164 CA GLN A 11 1.174 10.791 12.171 1.00 0.00 C ATOM 165 C GLN A 11 2.653 10.998 12.443 1.00 0.00 C ATOM 166 O GLN A 11 3.030 11.760 13.318 1.00 0.00 O ATOM 167 CB GLN A 11 0.480 9.947 13.283 1.00 0.00 C ATOM 168 CG GLN A 11 0.700 8.416 13.247 1.00 0.00 C ATOM 169 CD GLN A 11 -0.282 7.727 14.213 1.00 0.00 C ATOM 170 OE1 GLN A 11 -1.232 8.342 14.688 1.00 0.00 O ATOM 171 NE2 GLN A 11 -0.078 6.418 14.498 1.00 0.00 N ATOM 0 H GLN A 11 0.566 9.356 10.790 1.00 0.00 H new ATOM 0 HA GLN A 11 0.718 11.780 12.219 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.822 10.315 14.250 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.592 10.136 13.231 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.552 8.041 12.234 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.727 8.180 13.527 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.718 5.926 14.092 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.720 5.925 15.118 1.00 0.00 H new ATOM 180 N ASP A 12 3.531 10.443 11.566 1.00 0.00 N ATOM 181 CA ASP A 12 4.952 10.748 11.435 1.00 0.00 C ATOM 182 C ASP A 12 5.255 12.147 10.859 1.00 0.00 C ATOM 183 O ASP A 12 6.323 12.705 11.100 1.00 0.00 O ATOM 184 CB ASP A 12 5.686 9.707 10.530 1.00 0.00 C ATOM 185 CG ASP A 12 5.633 8.305 11.151 1.00 0.00 C ATOM 186 OD1 ASP A 12 6.225 8.142 12.252 1.00 0.00 O ATOM 187 OD2 ASP A 12 4.974 7.421 10.533 1.00 0.00 O ATOM 0 H ASP A 12 3.233 9.731 10.900 1.00 0.00 H new ATOM 0 HA ASP A 12 5.318 10.711 12.461 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.225 9.689 9.543 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.724 10.008 10.391 1.00 0.00 H new ATOM 192 N ALA A 13 4.316 12.796 10.110 1.00 0.00 N ATOM 193 CA ALA A 13 4.530 14.131 9.524 1.00 0.00 C ATOM 194 C ALA A 13 3.920 15.174 10.420 1.00 0.00 C ATOM 195 O ALA A 13 4.182 16.371 10.296 1.00 0.00 O ATOM 196 CB ALA A 13 3.927 14.276 8.095 1.00 0.00 C ATOM 0 H ALA A 13 3.399 12.401 9.903 1.00 0.00 H new ATOM 0 HA ALA A 13 5.608 14.268 9.437 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.118 15.281 7.720 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.388 13.546 7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.852 14.102 8.134 1.00 0.00 H new ATOM 202 N GLU A 14 3.081 14.693 11.361 1.00 0.00 N ATOM 203 CA GLU A 14 2.457 15.413 12.432 1.00 0.00 C ATOM 204 C GLU A 14 3.312 15.393 13.699 1.00 0.00 C ATOM 205 O GLU A 14 3.348 16.393 14.400 1.00 0.00 O ATOM 206 CB GLU A 14 1.026 14.880 12.669 1.00 0.00 C ATOM 207 CG GLU A 14 0.164 15.904 13.408 1.00 0.00 C ATOM 208 CD GLU A 14 -1.268 15.430 13.581 1.00 0.00 C ATOM 209 OE1 GLU A 14 -1.667 14.392 12.982 1.00 0.00 O ATOM 210 OE2 GLU A 14 -1.957 16.138 14.363 1.00 0.00 O ATOM 0 H GLU A 14 2.817 13.708 11.370 1.00 0.00 H new ATOM 0 HA GLU A 14 2.373 16.461 12.146 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.564 14.636 11.712 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.071 13.956 13.246 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.599 16.104 14.387 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.169 16.845 12.858 1.00 0.00 H new ATOM 217 N GLN A 15 4.039 14.273 13.989 1.00 0.00 N ATOM 218 CA GLN A 15 4.907 14.071 15.150 1.00 0.00 C ATOM 219 C GLN A 15 6.280 14.692 14.968 1.00 0.00 C ATOM 220 O GLN A 15 6.786 15.389 15.843 1.00 0.00 O ATOM 221 CB GLN A 15 5.086 12.556 15.461 1.00 0.00 C ATOM 222 CG GLN A 15 5.922 12.159 16.700 1.00 0.00 C ATOM 223 CD GLN A 15 5.142 12.469 17.973 1.00 0.00 C ATOM 224 OE1 GLN A 15 4.033 11.980 18.178 1.00 0.00 O ATOM 225 NE2 GLN A 15 5.713 13.310 18.870 1.00 0.00 N ATOM 0 H GLN A 15 4.022 13.457 13.378 1.00 0.00 H new ATOM 0 HA GLN A 15 4.409 14.568 15.983 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.094 12.120 15.575 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.541 12.088 14.588 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.164 11.097 16.661 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.867 12.702 16.701 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.634 13.706 18.683 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.222 13.546 19.732 1.00 0.00 H new ATOM 234 N ALA A 16 6.909 14.529 13.767 1.00 0.00 N ATOM 235 CA ALA A 16 8.259 15.022 13.460 1.00 0.00 C ATOM 236 C ALA A 16 8.286 16.530 13.188 1.00 0.00 C ATOM 237 O ALA A 16 9.333 17.159 13.079 1.00 0.00 O ATOM 238 CB ALA A 16 8.905 14.245 12.279 1.00 0.00 C ATOM 0 H ALA A 16 6.474 14.042 12.983 1.00 0.00 H new ATOM 0 HA ALA A 16 8.855 14.840 14.354 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.902 14.641 12.085 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.978 13.188 12.535 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.289 14.360 11.387 1.00 0.00 H new ATOM 244 N ALA A 17 7.065 17.125 13.158 1.00 0.00 N ATOM 245 CA ALA A 17 6.739 18.535 13.194 1.00 0.00 C ATOM 246 C ALA A 17 6.543 19.015 14.618 1.00 0.00 C ATOM 247 O ALA A 17 6.627 20.206 14.895 1.00 0.00 O ATOM 248 CB ALA A 17 5.441 18.831 12.390 1.00 0.00 C ATOM 0 H ALA A 17 6.219 16.557 13.103 1.00 0.00 H new ATOM 0 HA ALA A 17 7.578 19.065 12.742 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.221 19.898 12.435 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.581 18.532 11.351 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.611 18.271 12.820 1.00 0.00 H new ATOM 254 N LYS A 18 6.259 18.081 15.567 1.00 0.00 N ATOM 255 CA LYS A 18 5.957 18.342 16.972 1.00 0.00 C ATOM 256 C LYS A 18 7.204 18.319 17.805 1.00 0.00 C ATOM 257 O LYS A 18 7.306 18.988 18.828 1.00 0.00 O ATOM 258 CB LYS A 18 4.875 17.421 17.592 1.00 0.00 C ATOM 259 CG LYS A 18 3.493 17.931 17.208 1.00 0.00 C ATOM 260 CD LYS A 18 2.366 16.914 17.408 1.00 0.00 C ATOM 261 CE LYS A 18 0.969 17.539 17.285 1.00 0.00 C ATOM 262 NZ LYS A 18 0.892 18.489 16.146 1.00 0.00 N ATOM 0 H LYS A 18 6.238 17.085 15.347 1.00 0.00 H new ATOM 0 HA LYS A 18 5.525 19.343 16.980 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.008 16.398 17.240 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.978 17.400 18.677 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.271 18.821 17.796 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.509 18.236 16.162 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.468 16.117 16.672 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.468 16.455 18.391 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.228 16.751 17.153 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.720 18.059 18.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.101 18.749 15.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.440 19.344 16.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.283 18.041 15.293 1.00 0.00 H new ATOM 276 N ASP A 19 8.238 17.575 17.367 1.00 0.00 N ATOM 277 CA ASP A 19 9.479 17.417 18.125 1.00 0.00 C ATOM 278 C ASP A 19 10.469 18.496 17.738 1.00 0.00 C ATOM 279 O ASP A 19 11.538 18.630 18.321 1.00 0.00 O ATOM 280 CB ASP A 19 10.103 15.989 18.027 1.00 0.00 C ATOM 281 CG ASP A 19 9.077 14.904 18.411 1.00 0.00 C ATOM 282 OD1 ASP A 19 8.012 15.226 19.012 1.00 0.00 O ATOM 283 OD2 ASP A 19 9.334 13.720 18.080 1.00 0.00 O ATOM 0 H ASP A 19 8.230 17.071 16.480 1.00 0.00 H new ATOM 0 HA ASP A 19 9.221 17.535 19.177 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.459 15.814 17.012 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.970 15.922 18.684 1.00 0.00 H new ATOM 288 N ALA A 20 10.067 19.349 16.763 1.00 0.00 N ATOM 289 CA ALA A 20 10.754 20.555 16.330 1.00 0.00 C ATOM 290 C ALA A 20 10.292 21.770 17.117 1.00 0.00 C ATOM 291 O ALA A 20 11.083 22.686 17.347 1.00 0.00 O ATOM 292 CB ALA A 20 10.573 20.819 14.812 1.00 0.00 C ATOM 0 H ALA A 20 9.206 19.190 16.240 1.00 0.00 H new ATOM 0 HA ALA A 20 11.814 20.389 16.523 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.104 21.730 14.535 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.975 19.979 14.246 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.513 20.934 14.587 1.00 0.00 H new ATOM 298 N GLU A 21 8.995 21.788 17.567 1.00 0.00 N ATOM 299 CA GLU A 21 8.381 22.853 18.360 1.00 0.00 C ATOM 300 C GLU A 21 8.546 22.597 19.849 1.00 0.00 C ATOM 301 O GLU A 21 8.358 23.498 20.659 1.00 0.00 O ATOM 302 CB GLU A 21 6.859 23.037 18.043 1.00 0.00 C ATOM 303 CG GLU A 21 6.077 21.708 18.051 1.00 0.00 C ATOM 304 CD GLU A 21 4.564 21.833 18.157 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.137 22.455 19.168 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.817 21.293 17.293 1.00 0.00 O ATOM 0 H GLU A 21 8.346 21.026 17.369 1.00 0.00 H new ATOM 0 HA GLU A 21 8.903 23.769 18.083 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.420 23.715 18.775 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.751 23.510 17.067 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.315 21.162 17.138 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.433 21.104 18.885 1.00 0.00 H new ATOM 313 N ASN A 22 8.949 21.350 20.231 1.00 0.00 N ATOM 314 CA ASN A 22 9.128 20.875 21.608 1.00 0.00 C ATOM 315 C ASN A 22 10.484 21.288 22.173 1.00 0.00 C ATOM 316 O ASN A 22 10.721 21.242 23.378 1.00 0.00 O ATOM 317 CB ASN A 22 8.914 19.328 21.787 1.00 0.00 C ATOM 318 CG ASN A 22 7.451 18.997 22.121 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.962 19.603 23.073 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.734 18.081 21.422 1.00 0.00 N ATOM 0 H ASN A 22 9.164 20.627 19.545 1.00 0.00 H new ATOM 0 HA ASN A 22 8.337 21.364 22.177 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.206 18.811 20.873 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.562 18.959 22.582 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.768 17.883 21.683 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.161 17.591 20.636 1.00 0.00 H new ATOM 327 N ALA A 23 11.405 21.774 21.294 1.00 0.00 N ATOM 328 CA ALA A 23 12.775 22.167 21.653 1.00 0.00 C ATOM 329 C ALA A 23 12.853 23.486 22.401 1.00 0.00 C ATOM 330 O ALA A 23 13.648 23.659 23.322 1.00 0.00 O ATOM 331 CB ALA A 23 13.705 22.257 20.416 1.00 0.00 C ATOM 0 H ALA A 23 11.201 21.901 20.303 1.00 0.00 H new ATOM 0 HA ALA A 23 13.114 21.371 22.316 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.706 22.551 20.734 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.751 21.285 19.924 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.313 22.998 19.719 1.00 0.00 H new ATOM 337 N SER A 24 11.966 24.447 22.032 1.00 0.00 N ATOM 338 CA SER A 24 11.794 25.742 22.661 1.00 0.00 C ATOM 339 C SER A 24 10.761 25.668 23.776 1.00 0.00 C ATOM 340 O SER A 24 10.614 26.574 24.585 1.00 0.00 O ATOM 341 CB SER A 24 11.461 26.830 21.613 1.00 0.00 C ATOM 342 OG SER A 24 10.525 26.341 20.660 1.00 0.00 O ATOM 0 H SER A 24 11.329 24.313 21.246 1.00 0.00 H new ATOM 0 HA SER A 24 12.738 26.032 23.122 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.054 27.710 22.112 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.373 27.145 21.106 1.00 0.00 H new ATOM 0 HG SER A 24 10.326 27.044 20.007 1.00 0.00 H new ATOM 348 N LYS A 25 10.083 24.506 23.872 1.00 0.00 N ATOM 349 CA LYS A 25 9.120 24.133 24.901 1.00 0.00 C ATOM 350 C LYS A 25 9.733 23.429 26.094 1.00 0.00 C ATOM 351 O LYS A 25 9.083 23.299 27.119 1.00 0.00 O ATOM 352 CB LYS A 25 7.955 23.301 24.321 1.00 0.00 C ATOM 353 CG LYS A 25 6.706 24.126 24.072 1.00 0.00 C ATOM 354 CD LYS A 25 6.916 25.359 23.172 1.00 0.00 C ATOM 355 CE LYS A 25 5.632 26.147 22.920 1.00 0.00 C ATOM 356 NZ LYS A 25 4.605 25.267 22.313 1.00 0.00 N ATOM 0 H LYS A 25 10.209 23.763 23.184 1.00 0.00 H new ATOM 0 HA LYS A 25 8.726 25.079 25.273 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.274 22.842 23.385 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.717 22.490 25.009 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.949 23.486 23.618 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.309 24.457 25.032 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.653 26.016 23.634 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.330 25.037 22.217 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.260 26.560 23.857 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.837 26.989 22.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.841 25.849 21.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.038 24.699 21.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.215 24.635 23.041 1.00 0.00 H new ATOM 370 N GLU A 26 11.025 23.003 25.991 1.00 0.00 N ATOM 371 CA GLU A 26 11.905 22.769 27.135 1.00 0.00 C ATOM 372 C GLU A 26 12.690 24.029 27.487 1.00 0.00 C ATOM 373 O GLU A 26 13.228 24.172 28.583 1.00 0.00 O ATOM 374 CB GLU A 26 12.919 21.616 26.890 1.00 0.00 C ATOM 375 CG GLU A 26 12.232 20.244 26.771 1.00 0.00 C ATOM 376 CD GLU A 26 13.249 19.132 27.008 1.00 0.00 C ATOM 377 OE1 GLU A 26 13.855 19.187 28.109 1.00 0.00 O ATOM 378 OE2 GLU A 26 13.427 18.232 26.143 1.00 0.00 O ATOM 0 H GLU A 26 11.473 22.815 25.094 1.00 0.00 H new ATOM 0 HA GLU A 26 11.249 22.485 27.958 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.481 21.818 25.978 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.639 21.589 27.708 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.422 20.169 27.497 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.785 20.136 25.783 1.00 0.00 H new