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 25:sc= 0.118 USER MOD Single : A 11 GLN : amide:sc= -0.0096 X(o=-0.0096,f=-0.14) USER MOD Single : A 15 GLN : amide:sc= -0.0243 K(o=-0.024,f=-1.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0141 X(o=-0.014,f=-0.29) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0625 USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= 0.424 (180deg=-0.371) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -1.213 12.863 9.818 1.00 0.00 N ATOM 153 CA SER A 10 -1.633 12.840 11.197 1.00 0.00 C ATOM 154 C SER A 10 -0.309 12.782 11.914 1.00 0.00 C ATOM 155 O SER A 10 0.684 13.287 11.381 1.00 0.00 O ATOM 156 CB SER A 10 -2.540 11.605 11.518 1.00 0.00 C ATOM 157 OG SER A 10 -3.624 11.532 10.596 1.00 0.00 O ATOM 0 HA SER A 10 -2.252 13.690 11.486 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.950 10.690 11.469 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.924 11.682 12.535 1.00 0.00 H new ATOM 0 HG SER A 10 -3.375 11.983 9.762 1.00 0.00 H new ATOM 163 N GLN A 11 -0.210 12.087 13.086 1.00 0.00 N ATOM 164 CA GLN A 11 0.932 12.025 13.999 1.00 0.00 C ATOM 165 C GLN A 11 2.190 11.404 13.405 1.00 0.00 C ATOM 166 O GLN A 11 3.307 11.645 13.837 1.00 0.00 O ATOM 167 CB GLN A 11 0.587 11.342 15.356 1.00 0.00 C ATOM 168 CG GLN A 11 0.120 9.864 15.286 1.00 0.00 C ATOM 169 CD GLN A 11 0.278 9.272 16.681 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.424 9.133 17.103 1.00 0.00 O ATOM 171 NE2 GLN A 11 -0.799 8.933 17.434 1.00 0.00 N ATOM 0 H GLN A 11 -0.989 11.523 13.425 1.00 0.00 H new ATOM 0 HA GLN A 11 1.162 13.074 14.185 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.467 11.392 15.997 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.195 11.925 15.842 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.918 9.804 14.959 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.715 9.307 14.562 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.741 9.057 17.062 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.667 8.554 18.372 1.00 0.00 H new ATOM 180 N ASP A 12 2.045 10.647 12.298 1.00 0.00 N ATOM 181 CA ASP A 12 3.118 9.997 11.569 1.00 0.00 C ATOM 182 C ASP A 12 3.752 10.904 10.527 1.00 0.00 C ATOM 183 O ASP A 12 4.739 10.550 9.880 1.00 0.00 O ATOM 184 CB ASP A 12 2.538 8.790 10.771 1.00 0.00 C ATOM 185 CG ASP A 12 1.894 7.740 11.674 1.00 0.00 C ATOM 186 OD1 ASP A 12 2.637 6.939 12.305 1.00 0.00 O ATOM 187 OD2 ASP A 12 0.625 7.770 11.762 1.00 0.00 O ATOM 0 H ASP A 12 1.130 10.474 11.881 1.00 0.00 H new ATOM 0 HA ASP A 12 3.861 9.708 12.312 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.798 9.153 10.058 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.336 8.325 10.192 1.00 0.00 H new ATOM 192 N ALA A 13 3.216 12.135 10.372 1.00 0.00 N ATOM 193 CA ALA A 13 3.943 13.228 9.757 1.00 0.00 C ATOM 194 C ALA A 13 4.186 14.242 10.834 1.00 0.00 C ATOM 195 O ALA A 13 5.264 14.829 10.879 1.00 0.00 O ATOM 196 CB ALA A 13 3.215 13.883 8.561 1.00 0.00 C ATOM 0 H ALA A 13 2.273 12.381 10.673 1.00 0.00 H new ATOM 0 HA ALA A 13 4.868 12.833 9.336 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.828 14.691 8.160 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.046 13.137 7.785 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.258 14.284 8.893 1.00 0.00 H new ATOM 202 N GLU A 14 3.178 14.458 11.725 1.00 0.00 N ATOM 203 CA GLU A 14 3.100 15.531 12.708 1.00 0.00 C ATOM 204 C GLU A 14 4.013 15.369 13.921 1.00 0.00 C ATOM 205 O GLU A 14 4.452 16.366 14.486 1.00 0.00 O ATOM 206 CB GLU A 14 1.631 15.766 13.176 1.00 0.00 C ATOM 207 CG GLU A 14 1.315 17.151 13.769 1.00 0.00 C ATOM 208 CD GLU A 14 -0.108 17.163 14.329 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.315 16.440 15.341 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.996 17.872 13.784 1.00 0.00 O ATOM 0 H GLU A 14 2.364 13.845 11.763 1.00 0.00 H new ATOM 0 HA GLU A 14 3.468 16.408 12.176 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.971 15.600 12.325 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.385 15.011 13.922 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.028 17.390 14.558 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.420 17.918 13.001 1.00 0.00 H new ATOM 217 N GLN A 15 4.404 14.125 14.349 1.00 0.00 N ATOM 218 CA GLN A 15 5.259 13.875 15.519 1.00 0.00 C ATOM 219 C GLN A 15 6.710 14.220 15.219 1.00 0.00 C ATOM 220 O GLN A 15 7.450 14.675 16.089 1.00 0.00 O ATOM 221 CB GLN A 15 5.184 12.400 16.049 1.00 0.00 C ATOM 222 CG GLN A 15 5.658 12.162 17.511 1.00 0.00 C ATOM 223 CD GLN A 15 4.667 12.786 18.504 1.00 0.00 C ATOM 224 OE1 GLN A 15 3.477 12.843 18.202 1.00 0.00 O ATOM 225 NE2 GLN A 15 5.118 13.289 19.685 1.00 0.00 N ATOM 0 H GLN A 15 4.121 13.269 13.872 1.00 0.00 H new ATOM 0 HA GLN A 15 4.871 14.525 16.303 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.152 12.060 15.966 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.782 11.770 15.390 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.748 11.092 17.701 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.648 12.596 17.654 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.109 13.232 19.918 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.465 13.723 20.337 1.00 0.00 H new ATOM 234 N ALA A 16 7.085 14.102 13.914 1.00 0.00 N ATOM 235 CA ALA A 16 8.398 14.399 13.357 1.00 0.00 C ATOM 236 C ALA A 16 8.584 15.859 12.965 1.00 0.00 C ATOM 237 O ALA A 16 9.678 16.264 12.585 1.00 0.00 O ATOM 238 CB ALA A 16 8.682 13.524 12.110 1.00 0.00 C ATOM 0 H ALA A 16 6.431 13.779 13.201 1.00 0.00 H new ATOM 0 HA ALA A 16 9.101 14.175 14.159 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.668 13.765 11.713 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.651 12.471 12.390 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.927 13.720 11.349 1.00 0.00 H new ATOM 244 N ALA A 17 7.499 16.683 13.038 1.00 0.00 N ATOM 245 CA ALA A 17 7.571 18.146 13.014 1.00 0.00 C ATOM 246 C ALA A 17 7.678 18.703 14.413 1.00 0.00 C ATOM 247 O ALA A 17 8.264 19.755 14.663 1.00 0.00 O ATOM 248 CB ALA A 17 6.361 18.817 12.325 1.00 0.00 C ATOM 0 H ALA A 17 6.545 16.330 13.116 1.00 0.00 H new ATOM 0 HA ALA A 17 8.463 18.375 12.431 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.485 19.900 12.346 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.298 18.479 11.291 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.446 18.546 12.852 1.00 0.00 H new ATOM 254 N LYS A 18 7.076 17.976 15.396 1.00 0.00 N ATOM 255 CA LYS A 18 6.762 18.459 16.732 1.00 0.00 C ATOM 256 C LYS A 18 7.986 18.448 17.614 1.00 0.00 C ATOM 257 O LYS A 18 8.054 19.183 18.590 1.00 0.00 O ATOM 258 CB LYS A 18 5.619 17.646 17.427 1.00 0.00 C ATOM 259 CG LYS A 18 4.844 18.399 18.531 1.00 0.00 C ATOM 260 CD LYS A 18 3.832 17.489 19.264 1.00 0.00 C ATOM 261 CE LYS A 18 2.716 18.203 20.056 1.00 0.00 C ATOM 262 NZ LYS A 18 1.672 18.796 19.165 1.00 0.00 N ATOM 0 H LYS A 18 6.794 17.006 15.254 1.00 0.00 H new ATOM 0 HA LYS A 18 6.408 19.482 16.601 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.910 17.325 16.664 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.051 16.744 17.861 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.551 18.808 19.253 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.316 19.244 18.089 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.364 16.836 18.528 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.384 16.849 19.953 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.247 17.493 20.737 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.156 18.990 20.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.946 19.264 19.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.112 19.494 18.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.231 18.044 18.598 1.00 0.00 H new ATOM 276 N ASP A 19 9.026 17.645 17.250 1.00 0.00 N ATOM 277 CA ASP A 19 10.279 17.535 17.994 1.00 0.00 C ATOM 278 C ASP A 19 11.311 18.550 17.509 1.00 0.00 C ATOM 279 O ASP A 19 12.383 18.716 18.084 1.00 0.00 O ATOM 280 CB ASP A 19 10.832 16.074 17.987 1.00 0.00 C ATOM 281 CG ASP A 19 11.514 15.719 19.315 1.00 0.00 C ATOM 282 OD1 ASP A 19 10.801 15.870 20.348 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.683 15.242 19.315 1.00 0.00 O ATOM 0 H ASP A 19 9.000 17.055 16.418 1.00 0.00 H new ATOM 0 HA ASP A 19 10.063 17.779 19.034 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.015 15.377 17.799 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.544 15.958 17.170 1.00 0.00 H new ATOM 288 N ALA A 20 10.954 19.322 16.443 1.00 0.00 N ATOM 289 CA ALA A 20 11.654 20.498 15.945 1.00 0.00 C ATOM 290 C ALA A 20 11.138 21.782 16.582 1.00 0.00 C ATOM 291 O ALA A 20 11.922 22.683 16.867 1.00 0.00 O ATOM 292 CB ALA A 20 11.608 20.590 14.399 1.00 0.00 C ATOM 0 H ALA A 20 10.122 19.112 15.892 1.00 0.00 H new ATOM 0 HA ALA A 20 12.698 20.382 16.237 1.00 0.00 H new ATOM 0 HB1 ALA A 20 12.142 21.482 14.072 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.078 19.706 13.968 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.571 20.647 14.069 1.00 0.00 H new ATOM 298 N GLU A 21 9.793 21.878 16.832 1.00 0.00 N ATOM 299 CA GLU A 21 9.090 23.004 17.458 1.00 0.00 C ATOM 300 C GLU A 21 9.183 22.946 18.989 1.00 0.00 C ATOM 301 O GLU A 21 9.199 23.981 19.662 1.00 0.00 O ATOM 302 CB GLU A 21 7.581 23.090 17.034 1.00 0.00 C ATOM 303 CG GLU A 21 7.310 23.395 15.530 1.00 0.00 C ATOM 304 CD GLU A 21 5.829 23.128 15.190 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.432 21.963 15.480 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.102 24.029 14.677 1.00 0.00 O ATOM 0 H GLU A 21 9.154 21.123 16.582 1.00 0.00 H new ATOM 0 HA GLU A 21 9.594 23.901 17.098 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.099 22.145 17.285 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.099 23.863 17.633 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.559 24.433 15.311 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.952 22.775 14.904 1.00 0.00 H new ATOM 313 N ASN A 22 9.343 21.705 19.567 1.00 0.00 N ATOM 314 CA ASN A 22 9.586 21.405 20.998 1.00 0.00 C ATOM 315 C ASN A 22 10.909 21.944 21.552 1.00 0.00 C ATOM 316 O ASN A 22 11.051 22.104 22.763 1.00 0.00 O ATOM 317 CB ASN A 22 9.545 19.872 21.378 1.00 0.00 C ATOM 318 CG ASN A 22 8.154 19.410 21.826 1.00 0.00 C ATOM 319 OD1 ASN A 22 7.503 20.080 22.630 1.00 0.00 O ATOM 320 ND2 ASN A 22 7.687 18.226 21.363 1.00 0.00 N ATOM 0 H ASN A 22 9.301 20.855 19.005 1.00 0.00 H new ATOM 0 HA ASN A 22 8.743 21.926 21.453 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.860 19.280 20.519 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.262 19.681 22.177 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.783 17.875 21.679 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.239 17.685 20.698 1.00 0.00 H new ATOM 327 N ALA A 23 11.877 22.300 20.660 1.00 0.00 N ATOM 328 CA ALA A 23 13.202 22.828 21.007 1.00 0.00 C ATOM 329 C ALA A 23 13.160 24.268 21.501 1.00 0.00 C ATOM 330 O ALA A 23 13.934 24.693 22.359 1.00 0.00 O ATOM 331 CB ALA A 23 14.183 22.764 19.807 1.00 0.00 C ATOM 0 H ALA A 23 11.739 22.220 19.653 1.00 0.00 H new ATOM 0 HA ALA A 23 13.553 22.186 21.815 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.151 23.164 20.107 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.301 21.728 19.489 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.786 23.354 18.981 1.00 0.00 H new ATOM 337 N SER A 24 12.194 25.053 20.968 1.00 0.00 N ATOM 338 CA SER A 24 11.875 26.411 21.363 1.00 0.00 C ATOM 339 C SER A 24 10.816 26.461 22.457 1.00 0.00 C ATOM 340 O SER A 24 10.519 27.523 22.992 1.00 0.00 O ATOM 341 CB SER A 24 11.428 27.240 20.113 1.00 0.00 C ATOM 342 OG SER A 24 10.829 26.430 19.095 1.00 0.00 O ATOM 0 H SER A 24 11.595 24.722 20.212 1.00 0.00 H new ATOM 0 HA SER A 24 12.778 26.855 21.782 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.718 28.006 20.426 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.293 27.757 19.697 1.00 0.00 H new ATOM 0 HG SER A 24 10.567 26.996 18.339 1.00 0.00 H new ATOM 348 N LYS A 25 10.198 25.313 22.848 1.00 0.00 N ATOM 349 CA LYS A 25 9.074 25.244 23.764 1.00 0.00 C ATOM 350 C LYS A 25 9.532 25.102 25.194 1.00 0.00 C ATOM 351 O LYS A 25 8.818 25.485 26.126 1.00 0.00 O ATOM 352 CB LYS A 25 8.168 24.038 23.398 1.00 0.00 C ATOM 353 CG LYS A 25 6.973 23.756 24.318 1.00 0.00 C ATOM 354 CD LYS A 25 7.278 22.714 25.412 1.00 0.00 C ATOM 355 CE LYS A 25 6.241 22.747 26.539 1.00 0.00 C ATOM 356 NZ LYS A 25 6.419 24.001 27.327 1.00 0.00 N ATOM 0 H LYS A 25 10.492 24.396 22.513 1.00 0.00 H new ATOM 0 HA LYS A 25 8.515 26.175 23.672 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.788 24.195 22.389 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.791 23.144 23.369 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.659 24.687 24.790 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.135 23.406 23.716 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.300 21.718 24.969 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.269 22.901 25.825 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.234 22.702 26.125 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.359 21.877 27.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.601 23.762 28.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.224 24.538 26.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.556 24.578 27.261 1.00 0.00 H new ATOM 370 N GLU A 26 10.741 24.484 25.398 1.00 0.00 N ATOM 371 CA GLU A 26 11.341 24.122 26.686 1.00 0.00 C ATOM 372 C GLU A 26 11.811 25.337 27.469 1.00 0.00 C ATOM 373 O GLU A 26 11.979 25.306 28.683 1.00 0.00 O ATOM 374 CB GLU A 26 12.503 23.090 26.509 1.00 0.00 C ATOM 375 CG GLU A 26 13.776 23.575 25.768 1.00 0.00 C ATOM 376 CD GLU A 26 14.877 24.084 26.719 1.00 0.00 C ATOM 377 OE1 GLU A 26 15.575 23.234 27.342 1.00 0.00 O ATOM 378 OE2 GLU A 26 15.048 25.333 26.797 1.00 0.00 O ATOM 0 H GLU A 26 11.338 24.220 24.614 1.00 0.00 H new ATOM 0 HA GLU A 26 10.552 23.648 27.270 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.800 22.743 27.499 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.109 22.226 25.973 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.173 22.756 25.168 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.504 24.373 25.077 1.00 0.00 H new