USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 12 ASN : amide:sc= 0.335 K(o=1.2,f=-3.2!) USER MOD Set 1.2: A 15 THR OG1 : rot -169:sc= 0.91 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= -0.02 (180deg=-0.264) USER MOD Single : A 19 GLN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -7.620 -4.024 9.228 1.00 0.00 N ATOM 110 CA ILE A 8 -8.691 -3.021 8.995 1.00 0.00 C ATOM 111 C ILE A 8 -8.950 -2.256 10.271 1.00 0.00 C ATOM 112 O ILE A 8 -9.363 -2.846 11.250 1.00 0.00 O ATOM 113 CB ILE A 8 -9.957 -3.762 8.535 1.00 0.00 C ATOM 114 CG1 ILE A 8 -9.730 -4.095 7.049 1.00 0.00 C ATOM 115 CG2 ILE A 8 -11.237 -2.983 8.751 1.00 0.00 C ATOM 116 CD1 ILE A 8 -10.091 -2.953 6.128 1.00 0.00 C ATOM 0 HA ILE A 8 -8.391 -2.309 8.226 1.00 0.00 H new ATOM 0 HB ILE A 8 -10.101 -4.659 9.137 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.684 -4.361 6.897 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -10.323 -4.970 6.784 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.085 -3.572 8.402 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.357 -2.768 9.813 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.192 -2.047 8.194 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.910 -3.248 5.094 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -11.144 -2.703 6.254 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.480 -2.083 6.370 1.00 0.00 H new ATOM 128 N ILE A 9 -8.708 -0.976 10.291 1.00 0.00 N ATOM 129 CA ILE A 9 -8.993 -0.275 11.555 1.00 0.00 C ATOM 130 C ILE A 9 -10.488 -0.042 11.455 1.00 0.00 C ATOM 131 O ILE A 9 -11.071 0.244 10.425 1.00 0.00 O ATOM 132 CB ILE A 9 -8.178 1.031 11.592 1.00 0.00 C ATOM 133 CG1 ILE A 9 -6.865 0.786 12.371 1.00 0.00 C ATOM 134 CG2 ILE A 9 -8.941 2.217 12.133 1.00 0.00 C ATOM 135 CD1 ILE A 9 -7.108 0.900 13.860 1.00 0.00 C ATOM 0 H ILE A 9 -8.343 -0.413 9.523 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.726 -0.808 12.467 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.950 1.303 10.561 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.473 -0.203 12.134 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.111 1.510 12.062 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.298 3.097 12.126 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.816 2.402 11.510 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.261 2.009 13.154 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.175 0.725 14.395 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.478 1.898 14.093 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.846 0.159 14.166 1.00 0.00 H new ATOM 147 N TYR A 10 -11.027 -0.188 12.612 1.00 0.00 N ATOM 148 CA TYR A 10 -12.470 -0.040 12.838 1.00 0.00 C ATOM 149 C TYR A 10 -12.657 0.946 13.973 1.00 0.00 C ATOM 150 O TYR A 10 -12.753 0.532 15.114 1.00 0.00 O ATOM 151 CB TYR A 10 -13.004 -1.433 13.185 1.00 0.00 C ATOM 152 CG TYR A 10 -14.436 -1.517 12.712 1.00 0.00 C ATOM 153 CD1 TYR A 10 -14.670 -1.600 11.357 1.00 0.00 C ATOM 154 CD2 TYR A 10 -15.489 -1.509 13.598 1.00 0.00 C ATOM 155 CE1 TYR A 10 -15.948 -1.675 10.888 1.00 0.00 C ATOM 156 CE2 TYR A 10 -16.775 -1.584 13.121 1.00 0.00 C ATOM 157 CZ TYR A 10 -16.998 -1.667 11.764 1.00 0.00 C ATOM 158 OH TYR A 10 -18.278 -1.744 11.260 1.00 0.00 O ATOM 0 H TYR A 10 -10.498 -0.416 13.454 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.009 0.340 11.970 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.399 -2.203 12.706 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.947 -1.606 14.260 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.840 -1.606 10.666 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.306 -1.444 14.660 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.131 -1.741 9.826 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.609 -1.578 13.808 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.922 -1.729 11.999 1.00 0.00 H new ATOM 168 N CYS A 11 -12.706 2.222 13.694 1.00 0.00 N ATOM 169 CA CYS A 11 -12.889 3.176 14.804 1.00 0.00 C ATOM 170 C CYS A 11 -14.313 3.679 14.863 1.00 0.00 C ATOM 171 O CYS A 11 -14.843 4.198 13.897 1.00 0.00 O ATOM 172 CB CYS A 11 -11.998 4.338 14.607 1.00 0.00 C ATOM 173 SG CYS A 11 -10.230 4.083 14.335 1.00 0.00 S ATOM 0 H CYS A 11 -12.628 2.630 12.762 1.00 0.00 H new ATOM 0 HA CYS A 11 -12.653 2.657 15.733 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.380 4.899 13.754 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -12.102 4.979 15.482 1.00 0.00 H new ATOM 178 N ASN A 12 -14.897 3.526 16.013 1.00 0.00 N ATOM 179 CA ASN A 12 -16.293 3.985 16.193 1.00 0.00 C ATOM 180 C ASN A 12 -16.231 5.290 16.932 1.00 0.00 C ATOM 181 O ASN A 12 -16.630 5.402 18.075 1.00 0.00 O ATOM 182 CB ASN A 12 -17.103 2.999 17.001 1.00 0.00 C ATOM 183 CG ASN A 12 -18.565 3.470 16.967 1.00 0.00 C ATOM 184 OD1 ASN A 12 -19.170 3.742 15.946 1.00 0.00 O ATOM 185 ND2 ASN A 12 -19.212 3.597 18.077 1.00 0.00 N ATOM 0 H ASN A 12 -14.467 3.103 16.835 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.774 4.085 15.220 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.013 1.996 16.585 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -16.738 2.952 18.027 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -20.182 3.912 18.069 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -18.753 3.382 18.962 1.00 0.00 H new ATOM 192 N ARG A 13 -15.696 6.243 16.214 1.00 0.00 N ATOM 193 CA ARG A 13 -15.534 7.635 16.732 1.00 0.00 C ATOM 194 C ARG A 13 -16.720 8.003 17.638 1.00 0.00 C ATOM 195 O ARG A 13 -16.547 8.641 18.653 1.00 0.00 O ATOM 196 CB ARG A 13 -15.428 8.601 15.525 1.00 0.00 C ATOM 197 CG ARG A 13 -14.245 8.190 14.585 1.00 0.00 C ATOM 198 CD ARG A 13 -12.917 8.076 15.388 1.00 0.00 C ATOM 199 NE ARG A 13 -11.812 7.698 14.454 1.00 0.00 N ATOM 200 CZ ARG A 13 -10.769 8.466 14.334 1.00 0.00 C ATOM 201 NH1 ARG A 13 -9.798 8.310 15.182 1.00 0.00 N ATOM 202 NH2 ARG A 13 -10.758 9.345 13.379 1.00 0.00 N ATOM 0 H ARG A 13 -15.355 6.110 15.262 1.00 0.00 H new ATOM 0 HA ARG A 13 -14.627 7.712 17.331 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -16.363 8.594 14.965 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -15.278 9.620 15.881 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.469 7.237 14.106 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.133 8.927 13.790 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.690 9.024 15.875 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.016 7.329 16.175 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.876 6.837 13.911 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.868 7.602 15.913 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.965 8.895 15.117 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.554 9.420 12.746 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.953 9.960 13.262 1.00 0.00 H new ATOM 216 N ARG A 14 -17.881 7.568 17.210 1.00 0.00 N ATOM 217 CA ARG A 14 -19.161 7.809 17.945 1.00 0.00 C ATOM 218 C ARG A 14 -18.949 7.508 19.444 1.00 0.00 C ATOM 219 O ARG A 14 -19.238 8.327 20.291 1.00 0.00 O ATOM 220 CB ARG A 14 -20.245 6.887 17.305 1.00 0.00 C ATOM 221 CG ARG A 14 -20.640 7.443 15.900 1.00 0.00 C ATOM 222 CD ARG A 14 -21.681 6.523 15.195 1.00 0.00 C ATOM 223 NE ARG A 14 -20.990 5.355 14.542 1.00 0.00 N ATOM 224 CZ ARG A 14 -21.180 5.120 13.274 1.00 0.00 C ATOM 225 NH1 ARG A 14 -22.168 4.343 12.944 1.00 0.00 N ATOM 226 NH2 ARG A 14 -20.370 5.680 12.426 1.00 0.00 N ATOM 0 H ARG A 14 -17.996 7.035 16.348 1.00 0.00 H new ATOM 0 HA ARG A 14 -19.488 8.846 17.869 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -19.863 5.870 17.211 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -21.123 6.840 17.949 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -21.053 8.446 16.007 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -19.749 7.530 15.278 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -22.409 6.163 15.922 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -22.232 7.093 14.447 1.00 0.00 H new ATOM 0 HE ARG A 14 -20.377 4.751 15.089 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -22.764 3.940 13.667 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -22.348 4.136 11.962 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -19.616 6.280 12.761 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.488 5.519 11.426 1.00 0.00 H new ATOM 240 N THR A 15 -18.448 6.339 19.740 1.00 0.00 N ATOM 241 CA THR A 15 -18.199 5.962 21.164 1.00 0.00 C ATOM 242 C THR A 15 -16.673 5.856 21.271 1.00 0.00 C ATOM 243 O THR A 15 -16.154 5.011 21.976 1.00 0.00 O ATOM 244 CB THR A 15 -18.872 4.602 21.458 1.00 0.00 C ATOM 245 OG1 THR A 15 -18.195 3.653 20.641 1.00 0.00 O ATOM 246 CG2 THR A 15 -20.280 4.596 20.918 1.00 0.00 C ATOM 0 H THR A 15 -18.199 5.625 19.055 1.00 0.00 H new ATOM 0 HA THR A 15 -18.604 6.679 21.878 1.00 0.00 H new ATOM 0 HB THR A 15 -18.850 4.402 22.529 1.00 0.00 H new ATOM 0 HG1 THR A 15 -18.686 2.805 20.650 1.00 0.00 H new ATOM 0 HG21 THR A 15 -20.747 3.634 21.130 1.00 0.00 H new ATOM 0 HG22 THR A 15 -20.855 5.391 21.393 1.00 0.00 H new ATOM 0 HG23 THR A 15 -20.257 4.759 19.841 1.00 0.00 H new ATOM 254 N GLY A 16 -16.051 6.741 20.534 1.00 0.00 N ATOM 255 CA GLY A 16 -14.568 6.904 20.414 1.00 0.00 C ATOM 256 C GLY A 16 -13.775 5.708 20.859 1.00 0.00 C ATOM 257 O GLY A 16 -12.945 5.797 21.745 1.00 0.00 O ATOM 0 H GLY A 16 -16.561 7.414 19.962 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.321 7.122 19.375 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.261 7.768 21.003 1.00 0.00 H new ATOM 261 N LYS A 17 -14.055 4.609 20.214 1.00 0.00 N ATOM 262 CA LYS A 17 -13.338 3.367 20.565 1.00 0.00 C ATOM 263 C LYS A 17 -12.978 2.753 19.234 1.00 0.00 C ATOM 264 O LYS A 17 -13.818 2.554 18.380 1.00 0.00 O ATOM 265 CB LYS A 17 -14.266 2.453 21.361 1.00 0.00 C ATOM 266 CG LYS A 17 -13.431 1.339 22.033 1.00 0.00 C ATOM 267 CD LYS A 17 -14.315 0.467 22.972 1.00 0.00 C ATOM 268 CE LYS A 17 -14.720 1.240 24.254 1.00 0.00 C ATOM 269 NZ LYS A 17 -13.515 1.546 25.093 1.00 0.00 N ATOM 0 H LYS A 17 -14.744 4.524 19.467 1.00 0.00 H new ATOM 0 HA LYS A 17 -12.456 3.537 21.182 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -14.802 3.028 22.116 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.016 2.015 20.703 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.976 0.709 21.268 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.617 1.785 22.605 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.211 0.151 22.439 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -13.772 -0.437 23.248 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.224 2.167 23.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.431 0.649 24.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.818 1.812 26.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.905 0.705 25.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.986 2.333 24.666 1.00 0.00 H new ATOM 283 N CYS A 18 -11.725 2.489 19.083 1.00 0.00 N ATOM 284 CA CYS A 18 -11.221 1.874 17.828 1.00 0.00 C ATOM 285 C CYS A 18 -10.418 0.638 18.160 1.00 0.00 C ATOM 286 O CYS A 18 -10.042 0.359 19.283 1.00 0.00 O ATOM 287 CB CYS A 18 -10.320 2.850 17.081 1.00 0.00 C ATOM 288 SG CYS A 18 -9.827 2.413 15.399 1.00 0.00 S ATOM 0 H CYS A 18 -11.009 2.674 19.786 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.075 1.616 17.202 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.828 3.814 17.043 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.414 2.990 17.671 1.00 0.00 H new ATOM 293 N GLN A 19 -10.178 -0.078 17.115 1.00 0.00 N ATOM 294 CA GLN A 19 -9.402 -1.341 17.191 1.00 0.00 C ATOM 295 C GLN A 19 -9.153 -1.668 15.734 1.00 0.00 C ATOM 296 O GLN A 19 -9.625 -0.989 14.845 1.00 0.00 O ATOM 297 CB GLN A 19 -10.240 -2.445 17.834 1.00 0.00 C ATOM 298 CG GLN A 19 -9.416 -3.591 18.496 1.00 0.00 C ATOM 299 CD GLN A 19 -8.813 -3.206 19.859 1.00 0.00 C ATOM 300 OE1 GLN A 19 -8.187 -4.018 20.505 1.00 0.00 O ATOM 301 NE2 GLN A 19 -8.946 -2.019 20.371 1.00 0.00 N ATOM 0 H GLN A 19 -10.496 0.163 16.176 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.493 -1.253 17.785 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.886 -1.998 18.590 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.891 -2.877 17.074 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.059 -4.462 18.625 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.612 -3.885 17.822 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.464 -1.301 19.865 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.532 -1.806 21.278 1.00 0.00 H new