USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 117 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 8 ASN : amide:sc= -4.75! C(o=-4.8!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 77 N ARG A 6 15.319 6.139 2.824 1.00 0.00 N ATOM 78 CA ARG A 6 16.081 5.111 3.599 1.00 0.00 C ATOM 79 C ARG A 6 15.603 3.695 3.232 1.00 0.00 C ATOM 80 O ARG A 6 16.259 2.721 3.545 1.00 0.00 O ATOM 81 CB ARG A 6 15.875 5.377 5.113 1.00 0.00 C ATOM 82 CG ARG A 6 14.363 5.411 5.493 1.00 0.00 C ATOM 83 CD ARG A 6 13.783 6.846 5.359 1.00 0.00 C ATOM 84 NE ARG A 6 13.258 7.283 6.692 1.00 0.00 N ATOM 85 CZ ARG A 6 14.043 7.801 7.605 1.00 0.00 C ATOM 86 NH1 ARG A 6 15.323 7.963 7.398 1.00 0.00 N ATOM 87 NH2 ARG A 6 13.531 8.162 8.748 1.00 0.00 N ATOM 0 HA ARG A 6 17.141 5.179 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.378 4.601 5.690 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.339 6.326 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.808 4.730 4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.234 5.058 6.516 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.555 7.534 5.014 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.986 6.863 4.616 1.00 0.00 H new ATOM 0 HE ARG A 6 12.264 7.175 6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.735 7.684 6.508 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.910 8.369 8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.533 8.040 8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.128 8.567 9.469 1.00 0.00 H new ATOM 101 N ARG A 7 14.469 3.637 2.575 1.00 0.00 N ATOM 102 CA ARG A 7 13.877 2.337 2.153 1.00 0.00 C ATOM 103 C ARG A 7 14.545 1.898 0.851 1.00 0.00 C ATOM 104 O ARG A 7 14.819 0.726 0.672 1.00 0.00 O ATOM 105 CB ARG A 7 12.351 2.541 1.971 1.00 0.00 C ATOM 106 CG ARG A 7 11.696 1.354 1.214 1.00 0.00 C ATOM 107 CD ARG A 7 11.570 1.695 -0.294 1.00 0.00 C ATOM 108 NE ARG A 7 11.831 0.460 -1.095 1.00 0.00 N ATOM 109 CZ ARG A 7 10.920 -0.474 -1.226 1.00 0.00 C ATOM 110 NH1 ARG A 7 9.747 -0.367 -0.660 1.00 0.00 N ATOM 111 NH2 ARG A 7 11.190 -1.532 -1.937 1.00 0.00 N ATOM 0 H ARG A 7 13.921 4.456 2.310 1.00 0.00 H new ATOM 0 HA ARG A 7 14.039 1.558 2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.880 2.653 2.948 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.171 3.466 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.296 0.453 1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.711 1.144 1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.574 2.081 -0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.280 2.476 -0.564 1.00 0.00 H new ATOM 0 HE ARG A 7 12.737 0.341 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.523 0.457 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.055 -1.107 -0.777 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.102 -1.627 -2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.490 -2.265 -2.046 1.00 0.00 H new ATOM 125 N ASN A 8 14.787 2.850 -0.018 1.00 0.00 N ATOM 126 CA ASN A 8 15.436 2.494 -1.312 1.00 0.00 C ATOM 127 C ASN A 8 16.932 2.253 -1.071 1.00 0.00 C ATOM 128 O ASN A 8 17.550 1.462 -1.757 1.00 0.00 O ATOM 129 CB ASN A 8 15.198 3.653 -2.334 1.00 0.00 C ATOM 130 CG ASN A 8 16.118 4.865 -2.132 1.00 0.00 C ATOM 131 OD1 ASN A 8 15.675 5.940 -1.785 1.00 0.00 O ATOM 132 ND2 ASN A 8 17.400 4.740 -2.340 1.00 0.00 N ATOM 0 H ASN A 8 14.567 3.838 0.111 1.00 0.00 H new ATOM 0 HA ASN A 8 15.006 1.581 -1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.339 3.267 -3.344 1.00 0.00 H new ATOM 0 HB3 ASN A 8 14.161 3.981 -2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 8 18.018 5.541 -2.211 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.784 3.841 -2.632 1.00 0.00 H new ATOM 139 N ARG A 9 17.453 2.954 -0.092 1.00 0.00 N ATOM 140 CA ARG A 9 18.896 2.833 0.274 1.00 0.00 C ATOM 141 C ARG A 9 19.115 1.459 0.906 1.00 0.00 C ATOM 142 O ARG A 9 20.019 0.738 0.532 1.00 0.00 O ATOM 143 CB ARG A 9 19.262 3.952 1.283 1.00 0.00 C ATOM 144 CG ARG A 9 20.432 4.816 0.749 1.00 0.00 C ATOM 145 CD ARG A 9 20.000 5.649 -0.479 1.00 0.00 C ATOM 146 NE ARG A 9 18.822 6.493 -0.106 1.00 0.00 N ATOM 147 CZ ARG A 9 18.335 7.387 -0.931 1.00 0.00 C ATOM 148 NH1 ARG A 9 18.854 7.581 -2.114 1.00 0.00 N ATOM 149 NH2 ARG A 9 17.308 8.097 -0.558 1.00 0.00 N ATOM 0 H ARG A 9 16.927 3.617 0.478 1.00 0.00 H new ATOM 0 HA ARG A 9 19.528 2.937 -0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.392 4.583 1.464 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.539 3.509 2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.784 5.482 1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.268 4.172 0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.823 6.279 -0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.744 4.991 -1.309 1.00 0.00 H new ATOM 0 HE ARG A 9 18.389 6.370 0.809 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.658 7.030 -2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.455 8.284 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.896 7.953 0.364 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.916 8.797 -1.188 1.00 0.00 H new ATOM 163 N ALA A 10 18.262 1.145 1.849 1.00 0.00 N ATOM 164 CA ALA A 10 18.351 -0.167 2.556 1.00 0.00 C ATOM 165 C ALA A 10 18.213 -1.302 1.547 1.00 0.00 C ATOM 166 O ALA A 10 18.917 -2.290 1.626 1.00 0.00 O ATOM 167 CB ALA A 10 17.232 -0.252 3.600 1.00 0.00 C ATOM 0 H ALA A 10 17.501 1.748 2.161 1.00 0.00 H new ATOM 0 HA ALA A 10 19.317 -0.254 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.291 -1.208 4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.343 0.560 4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.265 -0.168 3.104 1.00 0.00 H new ATOM 173 N ARG A 11 17.305 -1.109 0.626 1.00 0.00 N ATOM 174 CA ARG A 11 17.062 -2.132 -0.429 1.00 0.00 C ATOM 175 C ARG A 11 18.296 -2.204 -1.339 1.00 0.00 C ATOM 176 O ARG A 11 18.565 -3.237 -1.916 1.00 0.00 O ATOM 177 CB ARG A 11 15.801 -1.709 -1.218 1.00 0.00 C ATOM 178 CG ARG A 11 15.686 -2.493 -2.548 1.00 0.00 C ATOM 179 CD ARG A 11 14.278 -2.333 -3.148 1.00 0.00 C ATOM 180 NE ARG A 11 13.911 -0.881 -3.186 1.00 0.00 N ATOM 181 CZ ARG A 11 14.433 -0.055 -4.059 1.00 0.00 C ATOM 182 NH1 ARG A 11 15.306 -0.456 -4.945 1.00 0.00 N ATOM 183 NH2 ARG A 11 14.067 1.195 -4.038 1.00 0.00 N ATOM 0 H ARG A 11 16.717 -0.278 0.561 1.00 0.00 H new ATOM 0 HA ARG A 11 16.898 -3.121 -0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.913 -1.884 -0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.840 -0.640 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.432 -2.132 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.896 -3.548 -2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.250 -2.752 -4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.552 -2.887 -2.552 1.00 0.00 H new ATOM 0 HE ARG A 11 13.234 -0.524 -2.512 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.597 -1.433 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.697 0.208 -5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.385 1.515 -3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.462 1.853 -4.709 1.00 0.00 H new ATOM 197 N ARG A 12 19.005 -1.105 -1.433 1.00 0.00 N ATOM 198 CA ARG A 12 20.230 -1.056 -2.288 1.00 0.00 C ATOM 199 C ARG A 12 21.342 -1.916 -1.690 1.00 0.00 C ATOM 200 O ARG A 12 21.926 -2.726 -2.384 1.00 0.00 O ATOM 201 CB ARG A 12 20.705 0.414 -2.412 1.00 0.00 C ATOM 202 CG ARG A 12 21.267 0.668 -3.830 1.00 0.00 C ATOM 203 CD ARG A 12 20.115 0.861 -4.850 1.00 0.00 C ATOM 204 NE ARG A 12 20.044 -0.350 -5.732 1.00 0.00 N ATOM 205 CZ ARG A 12 19.075 -1.231 -5.650 1.00 0.00 C ATOM 206 NH1 ARG A 12 18.100 -1.119 -4.788 1.00 0.00 N ATOM 207 NH2 ARG A 12 19.085 -2.257 -6.455 1.00 0.00 N ATOM 0 H ARG A 12 18.785 -0.234 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 12 19.990 -1.450 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.874 1.092 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.471 0.622 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.904 1.553 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.892 -0.171 -4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.169 1.004 -4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.287 1.755 -5.449 1.00 0.00 H new ATOM 0 HE ARG A 12 20.779 -0.495 -6.424 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.074 -0.325 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.365 -1.825 -4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.838 -2.365 -7.134 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.340 -2.952 -6.405 1.00 0.00 H new ATOM 221 N TRP A 13 21.601 -1.718 -0.422 1.00 0.00 N ATOM 222 CA TRP A 13 22.677 -2.519 0.243 1.00 0.00 C ATOM 223 C TRP A 13 22.247 -3.983 0.300 1.00 0.00 C ATOM 224 O TRP A 13 23.057 -4.873 0.138 1.00 0.00 O ATOM 225 CB TRP A 13 22.936 -2.078 1.700 1.00 0.00 C ATOM 226 CG TRP A 13 22.556 -0.632 2.019 1.00 0.00 C ATOM 227 CD1 TRP A 13 22.845 0.483 1.283 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.869 -0.254 3.129 1.00 0.00 C ATOM 229 NE1 TRP A 13 22.324 1.466 1.981 1.00 0.00 N ATOM 230 CE2 TRP A 13 21.718 1.131 3.102 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.348 -0.999 4.189 1.00 0.00 C ATOM 232 CZ2 TRP A 13 21.046 1.775 4.139 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.677 -0.352 5.224 1.00 0.00 C ATOM 234 CH2 TRP A 13 20.526 1.033 5.198 1.00 0.00 C ATOM 0 H TRP A 13 21.121 -1.045 0.176 1.00 0.00 H new ATOM 0 HA TRP A 13 23.584 -2.368 -0.342 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.381 -2.738 2.367 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.994 -2.216 1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 13 23.378 0.542 0.345 1.00 0.00 H new ATOM 0 HE1 TRP A 13 22.385 2.436 1.672 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.465 -2.073 4.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 20.928 2.848 4.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.274 -0.924 6.047 1.00 0.00 H new ATOM 0 HH2 TRP A 13 20.004 1.533 6.001 1.00 0.00 H new ATOM 245 N ARG A 14 20.971 -4.168 0.529 1.00 0.00 N ATOM 246 CA ARG A 14 20.395 -5.538 0.617 1.00 0.00 C ATOM 247 C ARG A 14 20.379 -6.205 -0.767 1.00 0.00 C ATOM 248 O ARG A 14 20.472 -7.414 -0.863 1.00 0.00 O ATOM 249 CB ARG A 14 18.975 -5.405 1.199 1.00 0.00 C ATOM 250 CG ARG A 14 18.482 -6.783 1.713 1.00 0.00 C ATOM 251 CD ARG A 14 17.283 -7.317 0.887 1.00 0.00 C ATOM 252 NE ARG A 14 17.495 -7.032 -0.572 1.00 0.00 N ATOM 253 CZ ARG A 14 16.777 -6.152 -1.230 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.825 -5.463 -0.657 1.00 0.00 N ATOM 255 NH2 ARG A 14 17.023 -5.962 -2.496 1.00 0.00 N ATOM 0 H ARG A 14 20.297 -3.414 0.660 1.00 0.00 H new ATOM 0 HA ARG A 14 21.000 -6.174 1.263 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.973 -4.682 2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.294 -5.027 0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.301 -7.501 1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.191 -6.696 2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.172 -8.390 1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.359 -6.848 1.227 1.00 0.00 H new ATOM 0 HE ARG A 14 18.225 -7.542 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.620 -5.601 0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.287 -4.787 -1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.762 -6.493 -2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.476 -5.283 -3.025 1.00 0.00 H new ATOM 269 N ALA A 15 20.264 -5.397 -1.795 1.00 0.00 N ATOM 270 CA ALA A 15 20.243 -5.936 -3.193 1.00 0.00 C ATOM 271 C ALA A 15 21.659 -6.443 -3.498 1.00 0.00 C ATOM 272 O ALA A 15 21.846 -7.395 -4.230 1.00 0.00 O ATOM 273 CB ALA A 15 19.852 -4.813 -4.167 1.00 0.00 C ATOM 0 H ALA A 15 20.183 -4.383 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 15 19.518 -6.743 -3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.836 -5.203 -5.185 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.863 -4.435 -3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.579 -4.004 -4.100 1.00 0.00 H new ATOM 279 N ARG A 16 22.607 -5.763 -2.903 1.00 0.00 N ATOM 280 CA ARG A 16 24.056 -6.098 -3.059 1.00 0.00 C ATOM 281 C ARG A 16 24.485 -6.940 -1.838 1.00 0.00 C ATOM 282 O ARG A 16 25.639 -7.303 -1.717 1.00 0.00 O ATOM 283 CB ARG A 16 24.865 -4.780 -3.117 1.00 0.00 C ATOM 284 CG ARG A 16 25.124 -4.364 -4.582 1.00 0.00 C ATOM 285 CD ARG A 16 23.827 -3.851 -5.242 1.00 0.00 C ATOM 286 NE ARG A 16 23.103 -5.021 -5.826 1.00 0.00 N ATOM 287 CZ ARG A 16 22.049 -4.858 -6.583 1.00 0.00 C ATOM 288 NH1 ARG A 16 21.585 -3.669 -6.860 1.00 0.00 N ATOM 289 NH2 ARG A 16 21.452 -5.910 -7.071 1.00 0.00 N ATOM 0 H ARG A 16 22.429 -4.963 -2.296 1.00 0.00 H new ATOM 0 HA ARG A 16 24.236 -6.663 -3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.320 -3.990 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.814 -4.907 -2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 16 25.887 -3.586 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 16 25.512 -5.214 -5.143 1.00 0.00 H new ATOM 0 HD2 ARG A 16 23.201 -3.346 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 16 24.059 -3.122 -6.018 1.00 0.00 H new ATOM 0 HE ARG A 16 23.437 -5.965 -5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.046 -2.841 -6.483 1.00 0.00 H new ATOM 0 HH12 ARG A 16 20.761 -3.568 -7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 16 21.808 -6.842 -6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.629 -5.800 -7.663 1.00 0.00 H new