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= -0.724 K(o=-0.72,f=-3.8!) 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 -25:sc= 0.421 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.315 -3.394 4.446 1.00 0.00 N ATOM 70 CA ASP A 11 -4.802 -4.539 3.710 1.00 0.00 C ATOM 71 C ASP A 11 -4.201 -4.126 2.369 1.00 0.00 C ATOM 72 O ASP A 11 -3.789 -4.980 1.584 1.00 0.00 O ATOM 73 CB ASP A 11 -5.914 -5.564 3.483 1.00 0.00 C ATOM 74 CG ASP A 11 -6.127 -6.461 4.687 1.00 0.00 C ATOM 75 OD1 ASP A 11 -6.270 -5.927 5.807 1.00 0.00 O ATOM 76 OD2 ASP A 11 -6.150 -7.698 4.508 1.00 0.00 O ATOM 0 HA ASP A 11 -4.010 -4.986 4.311 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.843 -5.043 3.252 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.668 -6.177 2.616 1.00 0.00 H new ATOM 81 N ILE A 12 -4.143 -2.821 2.100 1.00 0.00 N ATOM 82 CA ILE A 12 -3.577 -2.350 0.835 1.00 0.00 C ATOM 83 C ILE A 12 -2.067 -2.154 0.923 1.00 0.00 C ATOM 84 O ILE A 12 -1.457 -1.571 0.026 1.00 0.00 O ATOM 85 CB ILE A 12 -4.228 -1.038 0.355 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.714 0.149 1.170 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.742 -1.139 0.436 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.681 0.979 0.441 1.00 0.00 C ATOM 0 H ILE A 12 -4.473 -2.086 2.725 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.792 -3.133 0.108 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.952 -0.874 -0.687 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.556 0.786 1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.282 -0.219 2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.188 -0.205 0.094 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.086 -1.958 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.039 -1.326 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.361 1.803 1.078 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.821 0.356 0.195 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.115 1.377 -0.476 1.00 0.00 H new ATOM 100 N ASN A 13 -1.464 -2.634 2.003 1.00 0.00 N ATOM 101 CA ASN A 13 -0.028 -2.498 2.190 1.00 0.00 C ATOM 102 C ASN A 13 0.746 -3.530 1.394 1.00 0.00 C ATOM 103 O ASN A 13 1.972 -3.549 1.434 1.00 0.00 O ATOM 104 CB ASN A 13 0.330 -2.604 3.665 1.00 0.00 C ATOM 105 CG ASN A 13 -0.548 -1.733 4.541 1.00 0.00 C ATOM 106 OD1 ASN A 13 -1.439 -1.037 4.051 1.00 0.00 O ATOM 107 ND2 ASN A 13 -0.303 -1.766 5.845 1.00 0.00 N ATOM 0 H ASN A 13 -1.946 -3.119 2.760 1.00 0.00 H new ATOM 0 HA ASN A 13 0.254 -1.512 1.821 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.239 -3.642 3.984 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.373 -2.318 3.804 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.863 -1.201 6.484 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.445 -2.357 6.209 1.00 0.00 H new ATOM 138 N TYR A 15 1.529 -3.392 -1.315 1.00 0.00 N ATOM 139 CA TYR A 15 2.394 -2.638 -2.203 1.00 0.00 C ATOM 140 C TYR A 15 3.825 -2.781 -1.705 1.00 0.00 C ATOM 141 O TYR A 15 4.785 -2.721 -2.471 1.00 0.00 O ATOM 142 CB TYR A 15 1.962 -1.165 -2.222 1.00 0.00 C ATOM 143 CG TYR A 15 2.596 -0.315 -1.141 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.455 -0.644 0.201 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.333 0.819 -1.465 1.00 0.00 C ATOM 146 CE1 TYR A 15 3.031 0.131 1.190 1.00 0.00 C ATOM 147 CE2 TYR A 15 3.912 1.598 -0.481 1.00 0.00 C ATOM 148 CZ TYR A 15 3.757 1.251 0.844 1.00 0.00 C ATOM 149 OH TYR A 15 4.331 2.025 1.826 1.00 0.00 O ATOM 0 HA TYR A 15 2.325 -3.018 -3.222 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.209 -0.739 -3.194 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.878 -1.115 -2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.886 -1.520 0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.455 1.095 -2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.913 -0.139 2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.483 2.475 -0.749 1.00 0.00 H new ATOM 0 HH TYR A 15 4.808 2.775 1.414 1.00 0.00 H new ATOM 159 N THR A 16 3.929 -2.999 -0.397 1.00 0.00 N ATOM 160 CA THR A 16 5.197 -3.191 0.274 1.00 0.00 C ATOM 161 C THR A 16 5.583 -4.664 0.229 1.00 0.00 C ATOM 162 O THR A 16 6.763 -5.014 0.191 1.00 0.00 O ATOM 163 CB THR A 16 5.073 -2.721 1.725 1.00 0.00 C ATOM 164 OG1 THR A 16 6.345 -2.437 2.278 1.00 0.00 O ATOM 165 CG2 THR A 16 4.385 -3.723 2.632 1.00 0.00 C ATOM 0 H THR A 16 3.123 -3.047 0.227 1.00 0.00 H new ATOM 0 HA THR A 16 5.972 -2.611 -0.227 1.00 0.00 H new ATOM 0 HB THR A 16 4.457 -1.823 1.678 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.239 -2.137 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.333 -3.322 3.644 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.376 -3.913 2.265 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.950 -4.655 2.640 1.00 0.00 H new ATOM 173 N SER A 17 4.565 -5.522 0.245 1.00 0.00 N ATOM 174 CA SER A 17 4.779 -6.965 0.216 1.00 0.00 C ATOM 175 C SER A 17 5.308 -7.434 -1.136 1.00 0.00 C ATOM 176 O SER A 17 5.719 -8.585 -1.282 1.00 0.00 O ATOM 177 CB SER A 17 3.482 -7.702 0.554 1.00 0.00 C ATOM 178 OG SER A 17 3.675 -9.107 0.542 1.00 0.00 O ATOM 0 H SER A 17 3.585 -5.242 0.278 1.00 0.00 H new ATOM 0 HA SER A 17 5.533 -7.198 0.967 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.128 -7.389 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.709 -7.432 -0.165 1.00 0.00 H new ATOM 0 HG SER A 17 4.429 -9.329 -0.044 1.00 0.00 H new ATOM 184 N GLU A 18 5.308 -6.544 -2.119 1.00 0.00 N ATOM 185 CA GLU A 18 5.801 -6.885 -3.447 1.00 0.00 C ATOM 186 C GLU A 18 7.311 -6.661 -3.531 1.00 0.00 C ATOM 187 O GLU A 18 8.063 -7.588 -3.830 1.00 0.00 O ATOM 188 CB GLU A 18 5.076 -6.072 -4.522 1.00 0.00 C ATOM 189 CG GLU A 18 4.383 -6.930 -5.569 1.00 0.00 C ATOM 190 CD GLU A 18 3.232 -6.210 -6.245 1.00 0.00 C ATOM 191 OE1 GLU A 18 2.144 -6.129 -5.638 1.00 0.00 O ATOM 192 OE2 GLU A 18 3.420 -5.728 -7.382 1.00 0.00 O ATOM 0 H GLU A 18 4.974 -5.585 -2.023 1.00 0.00 H new ATOM 0 HA GLU A 18 5.598 -7.941 -3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.337 -5.430 -4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.794 -5.418 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.109 -7.234 -6.323 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.011 -7.840 -5.099 1.00 0.00 H new ATOM 199 N PRO A 19 7.780 -5.425 -3.268 1.00 0.00 N ATOM 200 CA PRO A 19 9.204 -5.089 -3.317 1.00 0.00 C ATOM 201 C PRO A 19 10.001 -5.678 -2.153 1.00 0.00 C ATOM 202 O PRO A 19 10.841 -4.998 -1.564 1.00 0.00 O ATOM 203 CB PRO A 19 9.226 -3.554 -3.236 1.00 0.00 C ATOM 204 CG PRO A 19 7.812 -3.123 -3.420 1.00 0.00 C ATOM 205 CD PRO A 19 6.973 -4.257 -2.916 1.00 0.00 C ATOM 0 HA PRO A 19 9.667 -5.496 -4.216 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.616 -3.218 -2.276 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.869 -3.130 -4.008 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.607 -2.207 -2.865 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.600 -2.915 -4.469 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.802 -4.190 -1.842 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.993 -4.281 -3.393 1.00 0.00 H new ATOM 213 N ALA A 20 9.742 -6.940 -1.822 1.00 0.00 N ATOM 214 CA ALA A 20 10.447 -7.599 -0.729 1.00 0.00 C ATOM 215 C ALA A 20 11.954 -7.576 -0.951 1.00 0.00 C ATOM 216 O ALA A 20 12.737 -7.684 -0.007 1.00 0.00 O ATOM 217 CB ALA A 20 9.954 -9.029 -0.566 1.00 0.00 C ATOM 0 H ALA A 20 9.052 -7.524 -2.294 1.00 0.00 H new ATOM 0 HA ALA A 20 10.236 -7.049 0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.490 -9.507 0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.886 -9.023 -0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.132 -9.583 -1.488 1.00 0.00 H new ATOM 223 N GLN A 21 12.350 -7.432 -2.206 1.00 0.00 N ATOM 224 CA GLN A 21 13.762 -7.386 -2.567 1.00 0.00 C ATOM 225 C GLN A 21 14.303 -5.964 -2.470 1.00 0.00 C ATOM 226 O GLN A 21 15.498 -5.756 -2.263 1.00 0.00 O ATOM 227 CB GLN A 21 13.965 -7.925 -3.986 1.00 0.00 C ATOM 228 CG GLN A 21 13.283 -7.089 -5.056 1.00 0.00 C ATOM 229 CD GLN A 21 13.288 -7.764 -6.414 1.00 0.00 C ATOM 230 OE1 GLN A 21 14.257 -7.660 -7.167 1.00 0.00 O ATOM 231 NE2 GLN A 21 12.205 -8.461 -6.732 1.00 0.00 N ATOM 0 H GLN A 21 11.711 -7.344 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 21 14.311 -8.013 -1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.033 -7.972 -4.199 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.585 -8.945 -4.036 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.254 -6.891 -4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.784 -6.124 -5.132 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.426 -8.520 -6.077 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.152 -8.938 -7.632 1.00 0.00 H new