USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 66 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 13 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.101 -3.821 3.329 1.00 0.00 N ATOM 70 CA ASP A 11 -5.048 -4.692 2.168 1.00 0.00 C ATOM 71 C ASP A 11 -4.459 -3.960 0.967 1.00 0.00 C ATOM 72 O ASP A 11 -4.163 -4.578 -0.056 1.00 0.00 O ATOM 73 CB ASP A 11 -6.443 -5.212 1.822 1.00 0.00 C ATOM 74 CG ASP A 11 -6.813 -6.450 2.616 1.00 0.00 C ATOM 75 OD1 ASP A 11 -6.846 -6.367 3.863 1.00 0.00 O ATOM 76 OD2 ASP A 11 -7.067 -7.501 1.992 1.00 0.00 O ATOM 0 HA ASP A 11 -4.405 -5.537 2.413 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.177 -4.429 2.012 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.489 -5.440 0.757 1.00 0.00 H new ATOM 81 N ILE A 12 -4.279 -2.643 1.089 1.00 0.00 N ATOM 82 CA ILE A 12 -3.713 -1.870 -0.014 1.00 0.00 C ATOM 83 C ILE A 12 -2.190 -1.829 0.051 1.00 0.00 C ATOM 84 O ILE A 12 -1.543 -1.175 -0.765 1.00 0.00 O ATOM 85 CB ILE A 12 -4.282 -0.434 -0.090 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.653 0.474 0.965 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.796 -0.454 0.057 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.342 1.094 0.534 1.00 0.00 C ATOM 0 H ILE A 12 -4.511 -2.101 1.921 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.009 -2.389 -0.925 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.030 -0.027 -1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.356 1.269 1.212 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.490 -0.102 1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.180 0.564 0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.232 -1.051 -0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.062 -0.890 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.957 1.725 1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.622 0.306 0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.502 1.698 -0.359 1.00 0.00 H new ATOM 100 N ASN A 13 -1.622 -2.529 1.027 1.00 0.00 N ATOM 101 CA ASN A 13 -0.179 -2.567 1.194 1.00 0.00 C ATOM 102 C ASN A 13 0.458 -3.646 0.343 1.00 0.00 C ATOM 103 O ASN A 13 1.668 -3.839 0.397 1.00 0.00 O ATOM 104 CB ASN A 13 0.182 -2.786 2.657 1.00 0.00 C ATOM 105 CG ASN A 13 -0.355 -1.692 3.558 1.00 0.00 C ATOM 106 OD1 ASN A 13 -0.219 -0.505 3.263 1.00 0.00 O ATOM 107 ND2 ASN A 13 -0.970 -2.088 4.667 1.00 0.00 N ATOM 0 H ASN A 13 -2.141 -3.077 1.713 1.00 0.00 H new ATOM 0 HA ASN A 13 0.210 -1.604 0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.212 -3.748 2.985 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.266 -2.835 2.757 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.352 -1.397 5.313 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.060 -3.083 4.872 1.00 0.00 H new ATOM 138 N TYR A 15 1.362 -3.466 -2.309 1.00 0.00 N ATOM 139 CA TYR A 15 2.369 -2.794 -3.110 1.00 0.00 C ATOM 140 C TYR A 15 3.738 -3.127 -2.532 1.00 0.00 C ATOM 141 O TYR A 15 4.750 -3.134 -3.231 1.00 0.00 O ATOM 142 CB TYR A 15 2.121 -1.280 -3.090 1.00 0.00 C ATOM 143 CG TYR A 15 2.772 -0.558 -1.929 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.513 -0.935 -0.618 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.645 0.502 -2.146 1.00 0.00 C ATOM 146 CE1 TYR A 15 3.103 -0.278 0.445 1.00 0.00 C ATOM 147 CE2 TYR A 15 4.240 1.165 -1.089 1.00 0.00 C ATOM 148 CZ TYR A 15 3.966 0.771 0.204 1.00 0.00 C ATOM 149 OH TYR A 15 4.557 1.429 1.259 1.00 0.00 O ATOM 0 HA TYR A 15 2.321 -3.129 -4.146 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.489 -0.851 -4.022 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.046 -1.100 -3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.838 -1.756 -0.426 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.862 0.813 -3.157 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.890 -0.584 1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.916 1.987 -1.275 1.00 0.00 H new ATOM 0 HH TYR A 15 5.137 2.141 0.917 1.00 0.00 H new ATOM 159 N THR A 16 3.729 -3.420 -1.235 1.00 0.00 N ATOM 160 CA THR A 16 4.921 -3.783 -0.497 1.00 0.00 C ATOM 161 C THR A 16 5.161 -5.283 -0.602 1.00 0.00 C ATOM 162 O THR A 16 6.301 -5.749 -0.592 1.00 0.00 O ATOM 163 CB THR A 16 4.741 -3.380 0.970 1.00 0.00 C ATOM 164 OG1 THR A 16 5.993 -3.235 1.614 1.00 0.00 O ATOM 165 CG2 THR A 16 3.915 -4.364 1.776 1.00 0.00 C ATOM 0 H THR A 16 2.882 -3.410 -0.667 1.00 0.00 H new ATOM 0 HA THR A 16 5.784 -3.264 -0.915 1.00 0.00 H new ATOM 0 HB THR A 16 4.205 -2.432 0.936 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.852 -2.976 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.831 -4.012 2.804 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.920 -4.448 1.339 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.400 -5.340 1.765 1.00 0.00 H new ATOM 173 N SER A 17 4.066 -6.031 -0.695 1.00 0.00 N ATOM 174 CA SER A 17 4.134 -7.485 -0.792 1.00 0.00 C ATOM 175 C SER A 17 5.021 -7.937 -1.945 1.00 0.00 C ATOM 176 O SER A 17 5.510 -9.066 -1.958 1.00 0.00 O ATOM 177 CB SER A 17 2.732 -8.076 -0.947 1.00 0.00 C ATOM 178 OG SER A 17 2.732 -9.469 -0.683 1.00 0.00 O ATOM 0 H SER A 17 3.119 -5.653 -0.705 1.00 0.00 H new ATOM 0 HA SER A 17 4.579 -7.851 0.133 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.045 -7.574 -0.266 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.367 -7.895 -1.958 1.00 0.00 H new ATOM 0 HG SER A 17 1.824 -9.822 -0.788 1.00 0.00 H new ATOM 184 N GLU A 18 5.232 -7.053 -2.907 1.00 0.00 N ATOM 185 CA GLU A 18 6.070 -7.373 -4.055 1.00 0.00 C ATOM 186 C GLU A 18 7.537 -7.072 -3.750 1.00 0.00 C ATOM 187 O GLU A 18 8.374 -7.974 -3.766 1.00 0.00 O ATOM 188 CB GLU A 18 5.608 -6.605 -5.297 1.00 0.00 C ATOM 189 CG GLU A 18 5.094 -7.505 -6.410 1.00 0.00 C ATOM 190 CD GLU A 18 3.607 -7.340 -6.656 1.00 0.00 C ATOM 191 OE1 GLU A 18 3.208 -6.291 -7.204 1.00 0.00 O ATOM 192 OE2 GLU A 18 2.841 -8.260 -6.299 1.00 0.00 O ATOM 0 H GLU A 18 4.838 -6.112 -2.918 1.00 0.00 H new ATOM 0 HA GLU A 18 5.974 -8.439 -4.260 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.820 -5.908 -5.011 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.439 -6.010 -5.676 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.637 -7.285 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.303 -8.544 -6.157 1.00 0.00 H new ATOM 199 N PRO A 19 7.878 -5.799 -3.465 1.00 0.00 N ATOM 200 CA PRO A 19 9.245 -5.397 -3.157 1.00 0.00 C ATOM 201 C PRO A 19 9.652 -5.743 -1.725 1.00 0.00 C ATOM 202 O PRO A 19 10.194 -4.904 -1.006 1.00 0.00 O ATOM 203 CB PRO A 19 9.241 -3.871 -3.351 1.00 0.00 C ATOM 204 CG PRO A 19 7.873 -3.524 -3.844 1.00 0.00 C ATOM 205 CD PRO A 19 6.978 -4.651 -3.424 1.00 0.00 C ATOM 0 HA PRO A 19 9.961 -5.917 -3.794 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.461 -3.358 -2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.003 -3.566 -4.068 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.534 -2.579 -3.419 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.868 -3.406 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.567 -4.493 -2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.133 -4.773 -4.102 1.00 0.00 H new ATOM 213 N ALA A 20 9.387 -6.980 -1.312 1.00 0.00 N ATOM 214 CA ALA A 20 9.727 -7.427 0.037 1.00 0.00 C ATOM 215 C ALA A 20 11.162 -7.067 0.401 1.00 0.00 C ATOM 216 O ALA A 20 11.496 -6.895 1.572 1.00 0.00 O ATOM 217 CB ALA A 20 9.505 -8.926 0.171 1.00 0.00 C ATOM 0 H ALA A 20 8.939 -7.690 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 20 9.068 -6.909 0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.763 -9.243 1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.458 -9.158 -0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.135 -9.453 -0.546 1.00 0.00 H new ATOM 223 N GLN A 21 12.000 -6.950 -0.616 1.00 0.00 N ATOM 224 CA GLN A 21 13.404 -6.605 -0.419 1.00 0.00 C ATOM 225 C GLN A 21 13.590 -5.091 -0.384 1.00 0.00 C ATOM 226 O GLN A 21 14.489 -4.580 0.283 1.00 0.00 O ATOM 227 CB GLN A 21 14.261 -7.210 -1.533 1.00 0.00 C ATOM 228 CG GLN A 21 14.110 -8.717 -1.664 1.00 0.00 C ATOM 229 CD GLN A 21 15.379 -9.390 -2.149 1.00 0.00 C ATOM 230 OE1 GLN A 21 16.422 -9.317 -1.499 1.00 0.00 O ATOM 231 NE2 GLN A 21 15.297 -10.050 -3.299 1.00 0.00 N ATOM 0 H GLN A 21 11.734 -7.089 -1.591 1.00 0.00 H new ATOM 0 HA GLN A 21 13.723 -7.016 0.539 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.994 -6.742 -2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.308 -6.973 -1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.828 -9.135 -0.698 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.298 -8.938 -2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.412 -10.085 -3.805 1.00 0.00 H new ATOM 0 HE22 GLN A 21 16.119 -10.522 -3.676 1.00 0.00 H new