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 Set 1.1: A 20 CYS SG : rot -38:sc= 0.541 USER MOD Set 1.2: A 23 CYS SG : rot 88:sc= 1.61 USER MOD Single : A 11 CYS SG : rot 150:sc= 0 USER MOD Single : A 12 THR OG1 : rot -42:sc= 0.259 USER MOD Single : A 19 ASN : amide:sc= -0.0062 X(o=-0.0062,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.077 10.530 -2.845 1.00 25.00 N ATOM 113 CA PRO A 9 -15.196 10.737 -4.015 1.00 25.00 C ATOM 114 C PRO A 9 -15.610 10.307 -5.438 1.00 25.00 C ATOM 115 O PRO A 9 -15.879 11.186 -6.264 1.00 25.00 O ATOM 116 CB PRO A 9 -13.888 10.162 -3.506 1.00 25.00 C ATOM 117 CG PRO A 9 -13.903 10.695 -1.969 1.00 25.00 C ATOM 118 CD PRO A 9 -15.389 11.070 -1.656 1.00 25.00 C ATOM 0 HA PRO A 9 -15.194 11.793 -4.286 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.863 9.074 -3.567 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -13.028 10.532 -4.064 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.543 9.926 -1.286 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -13.249 11.559 -1.849 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.743 10.612 -0.732 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -15.529 12.146 -1.553 1.00 25.00 H new ATOM 126 N GLY A 10 -15.783 9.023 -5.723 1.00 25.00 N ATOM 127 CA GLY A 10 -16.471 8.614 -6.949 1.00 25.00 C ATOM 128 C GLY A 10 -17.969 8.715 -6.685 1.00 25.00 C ATOM 129 O GLY A 10 -18.681 7.710 -6.598 1.00 25.00 O ATOM 0 H GLY A 10 -15.463 8.254 -5.134 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.184 9.255 -7.783 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.197 7.595 -7.221 1.00 25.00 H new ATOM 133 N CYS A 11 -18.396 9.921 -6.345 1.00 25.00 N ATOM 134 CA CYS A 11 -19.646 10.132 -5.633 1.00 25.00 C ATOM 135 C CYS A 11 -20.889 10.235 -6.508 1.00 25.00 C ATOM 136 O CYS A 11 -20.824 10.631 -7.672 1.00 25.00 O ATOM 137 CB CYS A 11 -19.478 11.366 -4.753 1.00 25.00 C ATOM 138 SG CYS A 11 -20.423 11.409 -3.180 1.00 25.00 S ATOM 0 H CYS A 11 -17.887 10.780 -6.555 1.00 25.00 H new ATOM 0 HA CYS A 11 -19.834 9.238 -5.038 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -18.419 11.469 -4.514 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.759 12.240 -5.340 1.00 25.00 H new ATOM 0 HG CYS A 11 -19.765 12.100 -2.297 1.00 25.00 H new ATOM 143 N THR A 12 -22.027 9.904 -5.912 1.00 25.00 N ATOM 144 CA THR A 12 -23.327 9.961 -6.587 1.00 25.00 C ATOM 145 C THR A 12 -23.904 11.388 -6.518 1.00 25.00 C ATOM 146 O THR A 12 -24.996 11.673 -7.012 1.00 25.00 O ATOM 147 CB THR A 12 -24.306 8.931 -5.941 1.00 25.00 C ATOM 148 OG1 THR A 12 -25.503 8.837 -6.717 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.676 9.318 -4.516 1.00 25.00 C ATOM 0 H THR A 12 -22.080 9.587 -4.944 1.00 25.00 H new ATOM 0 HA THR A 12 -23.196 9.701 -7.637 1.00 25.00 H new ATOM 0 HB THR A 12 -23.793 7.970 -5.918 1.00 25.00 H new ATOM 0 HG1 THR A 12 -25.780 9.733 -7.001 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.359 8.575 -4.103 1.00 25.00 H new ATOM 0 HG22 THR A 12 -23.774 9.362 -3.905 1.00 25.00 H new ATOM 0 HG23 THR A 12 -25.160 10.294 -4.518 1.00 25.00 H new ATOM 181 N GLY A 15 -26.284 15.987 -9.878 1.00 25.00 N ATOM 182 CA GLY A 15 -27.732 16.078 -9.797 1.00 25.00 C ATOM 183 C GLY A 15 -28.081 17.096 -8.735 1.00 25.00 C ATOM 184 O GLY A 15 -27.177 17.722 -8.176 1.00 25.00 O ATOM 0 HA2 GLY A 15 -28.149 16.374 -10.760 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -28.161 15.107 -9.549 1.00 25.00 H new ATOM 188 N GLY A 16 -29.368 17.291 -8.475 1.00 25.00 N ATOM 189 CA GLY A 16 -29.791 18.254 -7.470 1.00 25.00 C ATOM 190 C GLY A 16 -29.240 19.632 -7.770 1.00 25.00 C ATOM 191 O GLY A 16 -29.137 20.026 -8.935 1.00 25.00 O ATOM 0 H GLY A 16 -30.130 16.799 -8.942 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -30.880 18.294 -7.435 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -29.452 17.930 -6.486 1.00 25.00 H new ATOM 195 N GLY A 17 -28.830 20.335 -6.725 1.00 25.00 N ATOM 196 CA GLY A 17 -28.183 21.628 -6.876 1.00 25.00 C ATOM 197 C GLY A 17 -27.094 21.772 -5.832 1.00 25.00 C ATOM 198 O GLY A 17 -26.911 22.840 -5.239 1.00 25.00 O ATOM 0 H GLY A 17 -28.935 20.029 -5.758 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -27.758 21.720 -7.876 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -28.915 22.428 -6.766 1.00 25.00 H new ATOM 211 N ASN A 19 -25.168 20.309 -2.134 1.00 25.00 N ATOM 212 CA ASN A 19 -25.442 19.977 -0.724 1.00 25.00 C ATOM 213 C ASN A 19 -25.368 18.490 -0.344 1.00 25.00 C ATOM 214 O ASN A 19 -25.540 18.158 0.823 1.00 25.00 O ATOM 215 CB ASN A 19 -26.799 20.545 -0.289 1.00 25.00 C ATOM 216 CG ASN A 19 -26.810 20.945 1.162 1.00 25.00 C ATOM 217 OD1 ASN A 19 -25.975 21.730 1.602 1.00 25.00 O ATOM 218 ND2 ASN A 19 -27.733 20.414 1.916 1.00 25.00 N ATOM 0 HA ASN A 19 -24.619 20.448 -0.186 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -27.042 21.411 -0.905 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -27.576 19.801 -0.465 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -27.778 20.647 2.908 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -28.410 19.765 1.514 1.00 25.00 H new ATOM 225 N CYS A 20 -25.073 17.601 -1.287 1.00 25.00 N ATOM 226 CA CYS A 20 -24.949 16.161 -0.986 1.00 25.00 C ATOM 227 C CYS A 20 -23.563 15.800 -0.412 1.00 25.00 C ATOM 228 O CYS A 20 -22.907 14.849 -0.842 1.00 25.00 O ATOM 229 CB CYS A 20 -25.228 15.329 -2.247 1.00 25.00 C ATOM 230 SG CYS A 20 -24.038 15.565 -3.617 1.00 25.00 S ATOM 0 H CYS A 20 -24.914 17.841 -2.265 1.00 25.00 H new ATOM 0 HA CYS A 20 -25.690 15.927 -0.222 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -25.236 14.274 -1.972 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -26.227 15.572 -2.609 1.00 25.00 H new ATOM 0 HG CYS A 20 -23.698 16.818 -3.686 1.00 25.00 H new ATOM 244 N PHE A 22 -20.466 16.238 -0.860 1.00 25.00 N ATOM 245 CA PHE A 22 -19.319 16.308 -1.793 1.00 25.00 C ATOM 246 C PHE A 22 -19.141 17.711 -2.398 1.00 25.00 C ATOM 247 O PHE A 22 -18.170 18.407 -2.079 1.00 25.00 O ATOM 248 CB PHE A 22 -19.458 15.249 -2.891 1.00 25.00 C ATOM 249 CG PHE A 22 -18.202 15.051 -3.696 1.00 25.00 C ATOM 250 CD1 PHE A 22 -17.066 14.463 -3.107 1.00 25.00 C ATOM 251 CD2 PHE A 22 -18.138 15.457 -5.042 1.00 25.00 C ATOM 252 CE1 PHE A 22 -15.876 14.283 -3.854 1.00 25.00 C ATOM 253 CE2 PHE A 22 -16.957 15.270 -5.802 1.00 25.00 C ATOM 254 CZ PHE A 22 -15.825 14.681 -5.204 1.00 25.00 C ATOM 0 HA PHE A 22 -18.418 16.100 -1.216 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -19.742 14.300 -2.436 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -20.268 15.536 -3.561 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -17.102 14.146 -2.075 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -19.000 15.917 -5.502 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -15.008 13.841 -3.388 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -16.924 15.578 -6.837 1.00 25.00 H new ATOM 0 HZ PHE A 22 -14.922 14.535 -5.779 1.00 25.00 H new ATOM 264 N CYS A 23 -20.116 18.164 -3.185 1.00 25.00 N ATOM 265 CA CYS A 23 -20.154 19.561 -3.658 1.00 25.00 C ATOM 266 C CYS A 23 -20.280 20.441 -2.405 1.00 25.00 C ATOM 267 O CYS A 23 -19.661 21.495 -2.254 1.00 25.00 O ATOM 268 CB CYS A 23 -21.356 19.765 -4.594 1.00 25.00 C ATOM 269 SG CYS A 23 -22.907 19.065 -3.925 1.00 25.00 S ATOM 0 H CYS A 23 -20.893 17.590 -3.512 1.00 25.00 H new ATOM 0 HA CYS A 23 -19.258 19.819 -4.222 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -21.493 20.831 -4.774 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -21.142 19.304 -5.558 1.00 25.00 H new ATOM 0 HG CYS A 23 -23.495 19.950 -3.176 1.00 25.00 H new