USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 53 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 11 CYS SG : rot 68:sc= 0.231 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0792 K(o=-0.079,f=-1.7) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -15.628 10.057 -2.631 1.00 25.00 N ATOM 113 CA PRO A 9 -15.215 10.924 -3.745 1.00 25.00 C ATOM 114 C PRO A 9 -15.747 10.597 -5.138 1.00 25.00 C ATOM 115 O PRO A 9 -15.180 9.791 -5.886 1.00 25.00 O ATOM 116 CB PRO A 9 -13.706 10.855 -3.623 1.00 25.00 C ATOM 117 CG PRO A 9 -13.533 11.037 -2.112 1.00 25.00 C ATOM 118 CD PRO A 9 -14.758 10.332 -1.466 1.00 25.00 C ATOM 0 HA PRO A 9 -15.645 11.922 -3.657 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.306 9.904 -3.973 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -13.209 11.639 -4.194 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -12.599 10.594 -1.768 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -13.502 12.093 -1.845 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -14.472 9.416 -0.949 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -15.252 10.970 -0.733 1.00 25.00 H new ATOM 126 N GLY A 10 -16.887 11.210 -5.434 1.00 25.00 N ATOM 127 CA GLY A 10 -17.660 10.891 -6.621 1.00 25.00 C ATOM 128 C GLY A 10 -18.790 9.951 -6.237 1.00 25.00 C ATOM 129 O GLY A 10 -19.092 8.998 -6.960 1.00 25.00 O ATOM 0 H GLY A 10 -17.299 11.942 -4.855 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -18.062 11.802 -7.064 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -17.022 10.426 -7.372 1.00 25.00 H new ATOM 133 N CYS A 11 -19.382 10.181 -5.067 1.00 25.00 N ATOM 134 CA CYS A 11 -20.378 9.262 -4.507 1.00 25.00 C ATOM 135 C CYS A 11 -21.624 9.148 -5.379 1.00 25.00 C ATOM 136 O CYS A 11 -22.065 8.040 -5.692 1.00 25.00 O ATOM 137 CB CYS A 11 -20.793 9.693 -3.093 1.00 25.00 C ATOM 138 SG CYS A 11 -19.436 9.976 -1.893 1.00 25.00 S ATOM 0 H CYS A 11 -19.191 10.997 -4.485 1.00 25.00 H new ATOM 0 HA CYS A 11 -19.899 8.284 -4.469 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.375 10.611 -3.173 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -21.456 8.930 -2.685 1.00 25.00 H new ATOM 0 HG CYS A 11 -18.754 11.024 -2.248 1.00 25.00 H new ATOM 143 N THR A 12 -22.170 10.284 -5.791 1.00 25.00 N ATOM 144 CA THR A 12 -23.324 10.303 -6.696 1.00 25.00 C ATOM 145 C THR A 12 -23.138 11.401 -7.751 1.00 25.00 C ATOM 146 O THR A 12 -22.875 11.088 -8.914 1.00 25.00 O ATOM 147 CB THR A 12 -24.693 10.382 -5.932 1.00 25.00 C ATOM 148 OG1 THR A 12 -25.756 10.539 -6.875 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.766 11.531 -4.927 1.00 25.00 C ATOM 0 H THR A 12 -21.836 11.208 -5.516 1.00 25.00 H new ATOM 0 HA THR A 12 -23.370 9.350 -7.223 1.00 25.00 H new ATOM 0 HB THR A 12 -24.786 9.452 -5.372 1.00 25.00 H new ATOM 0 HG1 THR A 12 -26.611 10.587 -6.399 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.739 11.524 -4.437 1.00 25.00 H new ATOM 0 HG22 THR A 12 -23.982 11.411 -4.179 1.00 25.00 H new ATOM 0 HG23 THR A 12 -24.628 12.479 -5.447 1.00 25.00 H new ATOM 181 N GLY A 15 -26.526 15.874 -6.464 1.00 25.00 N ATOM 182 CA GLY A 15 -26.815 16.585 -5.227 1.00 25.00 C ATOM 183 C GLY A 15 -26.524 15.717 -4.016 1.00 25.00 C ATOM 184 O GLY A 15 -26.246 14.522 -4.167 1.00 25.00 O ATOM 0 HA2 GLY A 15 -26.216 17.495 -5.178 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -27.861 16.891 -5.216 1.00 25.00 H new ATOM 188 N GLY A 16 -26.599 16.301 -2.826 1.00 25.00 N ATOM 189 CA GLY A 16 -26.309 15.572 -1.593 1.00 25.00 C ATOM 190 C GLY A 16 -25.361 16.330 -0.681 1.00 25.00 C ATOM 191 O GLY A 16 -25.206 15.989 0.496 1.00 25.00 O ATOM 0 H GLY A 16 -26.858 17.278 -2.687 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -27.241 15.377 -1.062 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -25.874 14.604 -1.841 1.00 25.00 H new ATOM 195 N GLY A 17 -24.744 17.375 -1.217 1.00 25.00 N ATOM 196 CA GLY A 17 -23.839 18.212 -0.444 1.00 25.00 C ATOM 197 C GLY A 17 -22.415 17.684 -0.411 1.00 25.00 C ATOM 198 O GLY A 17 -22.129 16.572 -0.876 1.00 25.00 O ATOM 0 H GLY A 17 -24.855 17.663 -2.189 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -23.837 19.218 -0.864 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -24.213 18.294 0.577 1.00 25.00 H new ATOM 211 N ASN A 19 -19.568 18.303 -2.044 1.00 25.00 N ATOM 212 CA ASN A 19 -18.885 18.004 -3.316 1.00 25.00 C ATOM 213 C ASN A 19 -18.859 16.494 -3.584 1.00 25.00 C ATOM 214 O ASN A 19 -17.805 15.905 -3.818 1.00 25.00 O ATOM 215 CB ASN A 19 -17.469 18.587 -3.303 1.00 25.00 C ATOM 216 CG ASN A 19 -16.858 18.653 -4.683 1.00 25.00 C ATOM 217 OD1 ASN A 19 -17.394 18.124 -5.651 1.00 25.00 O ATOM 218 ND2 ASN A 19 -15.743 19.308 -4.786 1.00 25.00 N ATOM 0 HA ASN A 19 -19.443 18.471 -4.128 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -17.496 19.588 -2.873 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -16.835 17.979 -2.657 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -15.285 19.395 -5.693 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -15.325 19.736 -3.960 1.00 25.00 H new ATOM 225 N CYS A 20 -20.032 15.875 -3.508 1.00 25.00 N ATOM 226 CA CYS A 20 -20.202 14.438 -3.749 1.00 25.00 C ATOM 227 C CYS A 20 -19.143 13.562 -3.062 1.00 25.00 C ATOM 228 O CYS A 20 -18.609 12.619 -3.658 1.00 25.00 O ATOM 229 CB CYS A 20 -20.228 14.168 -5.257 1.00 25.00 C ATOM 230 SG CYS A 20 -21.501 15.162 -6.108 1.00 25.00 S ATOM 0 H CYS A 20 -20.901 16.356 -3.276 1.00 25.00 H new ATOM 0 HA CYS A 20 -21.154 14.156 -3.299 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -19.250 14.391 -5.682 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -20.418 13.109 -5.432 1.00 25.00 H new ATOM 0 HG CYS A 20 -21.479 14.897 -7.381 1.00 25.00 H new ATOM 244 N PHE A 22 -16.081 14.609 -1.669 1.00 25.00 N ATOM 245 CA PHE A 22 -14.737 15.224 -1.639 1.00 25.00 C ATOM 246 C PHE A 22 -14.595 16.166 -0.444 1.00 25.00 C ATOM 247 O PHE A 22 -13.530 16.250 0.159 1.00 25.00 O ATOM 248 CB PHE A 22 -14.437 15.979 -2.927 1.00 25.00 C ATOM 249 CG PHE A 22 -14.030 15.090 -4.069 1.00 25.00 C ATOM 250 CD1 PHE A 22 -12.686 14.700 -4.211 1.00 25.00 C ATOM 251 CD2 PHE A 22 -14.972 14.650 -5.020 1.00 25.00 C ATOM 252 CE1 PHE A 22 -12.281 13.883 -5.292 1.00 25.00 C ATOM 253 CE2 PHE A 22 -14.579 13.827 -6.100 1.00 25.00 C ATOM 254 CZ PHE A 22 -13.233 13.444 -6.233 1.00 25.00 C ATOM 0 HA PHE A 22 -14.016 14.413 -1.541 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -15.320 16.548 -3.218 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -13.641 16.700 -2.738 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -11.955 15.028 -3.487 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -16.006 14.945 -4.923 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -11.245 13.596 -5.396 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -15.311 13.493 -6.821 1.00 25.00 H new ATOM 0 HZ PHE A 22 -12.929 12.814 -7.056 1.00 25.00 H new ATOM 264 N CYS A 23 -15.677 16.841 -0.077 1.00 25.00 N ATOM 265 CA CYS A 23 -15.668 17.713 1.098 1.00 25.00 C ATOM 266 C CYS A 23 -16.133 16.910 2.317 1.00 25.00 C ATOM 267 O CYS A 23 -15.648 17.092 3.434 1.00 25.00 O ATOM 268 CB CYS A 23 -16.560 18.941 0.869 1.00 25.00 C ATOM 269 SG CYS A 23 -17.951 19.104 2.042 1.00 25.00 S ATOM 0 H CYS A 23 -16.569 16.804 -0.571 1.00 25.00 H new ATOM 0 HA CYS A 23 -14.656 18.077 1.276 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -15.943 19.838 0.931 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -16.960 18.899 -0.144 1.00 25.00 H new ATOM 0 HG CYS A 23 -18.635 20.173 1.759 1.00 25.00 H new