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= 0.417 K(o=1.7,f=-1.3) USER MOD Set 1.2: A 15 THR OG1 : rot -103:sc= 1.28 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -113:sc= 1.66 (180deg=-3.39!) USER MOD Single : A 19 GLN : amide:sc= 0.235 X(o=0.24,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 4.154 -11.404 -6.568 1.00 0.00 N ATOM 110 CA ILE A 8 4.410 -12.402 -7.624 1.00 0.00 C ATOM 111 C ILE A 8 3.236 -13.330 -7.672 1.00 0.00 C ATOM 112 O ILE A 8 3.110 -14.250 -6.885 1.00 0.00 O ATOM 113 CB ILE A 8 5.716 -13.168 -7.316 1.00 0.00 C ATOM 114 CG1 ILE A 8 6.842 -12.218 -7.770 1.00 0.00 C ATOM 115 CG2 ILE A 8 5.825 -14.507 -8.015 1.00 0.00 C ATOM 116 CD1 ILE A 8 7.102 -12.264 -9.259 1.00 0.00 C ATOM 0 HA ILE A 8 4.533 -11.920 -8.594 1.00 0.00 H new ATOM 0 HB ILE A 8 5.764 -13.421 -6.257 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.584 -11.198 -7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.759 -12.474 -7.240 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.769 -14.981 -7.747 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.998 -15.146 -7.707 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.787 -14.358 -9.094 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.906 -11.572 -9.510 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.391 -13.275 -9.547 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.197 -11.979 -9.795 1.00 0.00 H new ATOM 128 N ILE A 9 2.352 -13.060 -8.587 1.00 0.00 N ATOM 129 CA ILE A 9 1.196 -13.971 -8.676 1.00 0.00 C ATOM 130 C ILE A 9 1.906 -15.197 -9.214 1.00 0.00 C ATOM 131 O ILE A 9 2.643 -15.185 -10.181 1.00 0.00 O ATOM 132 CB ILE A 9 0.184 -13.386 -9.651 1.00 0.00 C ATOM 133 CG1 ILE A 9 -0.919 -12.677 -8.856 1.00 0.00 C ATOM 134 CG2 ILE A 9 -0.367 -14.347 -10.678 1.00 0.00 C ATOM 135 CD1 ILE A 9 -1.891 -13.699 -8.305 1.00 0.00 C ATOM 0 H ILE A 9 2.378 -12.283 -9.247 1.00 0.00 H new ATOM 0 HA ILE A 9 0.625 -14.159 -7.767 1.00 0.00 H new ATOM 0 HB ILE A 9 0.724 -12.667 -10.268 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.480 -12.102 -8.040 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.445 -11.970 -9.497 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.077 -13.826 -11.320 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.450 -14.739 -11.284 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.871 -15.170 -10.172 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.673 -13.190 -7.741 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.340 -14.254 -9.128 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.360 -14.389 -7.649 1.00 0.00 H new ATOM 147 N TYR A 10 1.604 -16.214 -8.503 1.00 0.00 N ATOM 148 CA TYR A 10 2.129 -17.560 -8.729 1.00 0.00 C ATOM 149 C TYR A 10 0.971 -18.455 -9.110 1.00 0.00 C ATOM 150 O TYR A 10 0.346 -19.080 -8.270 1.00 0.00 O ATOM 151 CB TYR A 10 2.797 -17.977 -7.426 1.00 0.00 C ATOM 152 CG TYR A 10 3.755 -19.097 -7.764 1.00 0.00 C ATOM 153 CD1 TYR A 10 3.296 -20.350 -8.118 1.00 0.00 C ATOM 154 CD2 TYR A 10 5.107 -18.838 -7.735 1.00 0.00 C ATOM 155 CE1 TYR A 10 4.193 -21.332 -8.445 1.00 0.00 C ATOM 156 CE2 TYR A 10 5.999 -19.821 -8.062 1.00 0.00 C ATOM 157 CZ TYR A 10 5.539 -21.069 -8.417 1.00 0.00 C ATOM 158 OH TYR A 10 6.423 -22.070 -8.756 1.00 0.00 O ATOM 0 H TYR A 10 0.963 -16.161 -7.711 1.00 0.00 H new ATOM 0 HA TYR A 10 2.859 -17.618 -9.536 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.327 -17.137 -6.978 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.055 -18.309 -6.700 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.236 -20.555 -8.137 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.463 -17.858 -7.454 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.840 -22.314 -8.725 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.060 -19.619 -8.042 1.00 0.00 H new ATOM 0 HH TYR A 10 7.341 -21.732 -8.690 1.00 0.00 H new ATOM 168 N CYS A 11 0.692 -18.513 -10.379 1.00 0.00 N ATOM 169 CA CYS A 11 -0.425 -19.366 -10.812 1.00 0.00 C ATOM 170 C CYS A 11 0.010 -20.766 -11.229 1.00 0.00 C ATOM 171 O CYS A 11 0.989 -20.991 -11.914 1.00 0.00 O ATOM 172 CB CYS A 11 -1.110 -18.692 -11.956 1.00 0.00 C ATOM 173 SG CYS A 11 -1.814 -17.051 -11.678 1.00 0.00 S ATOM 0 H CYS A 11 1.184 -18.013 -11.119 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.095 -19.495 -9.962 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.394 -18.614 -12.774 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.913 -19.346 -12.296 1.00 0.00 H new ATOM 178 N ASN A 12 -0.797 -21.683 -10.784 1.00 0.00 N ATOM 179 CA ASN A 12 -0.624 -23.125 -11.037 1.00 0.00 C ATOM 180 C ASN A 12 -1.724 -23.425 -12.032 1.00 0.00 C ATOM 181 O ASN A 12 -2.587 -24.252 -11.808 1.00 0.00 O ATOM 182 CB ASN A 12 -0.832 -23.895 -9.750 1.00 0.00 C ATOM 183 CG ASN A 12 -0.463 -25.357 -9.921 1.00 0.00 C ATOM 184 OD1 ASN A 12 -1.232 -26.213 -9.549 1.00 0.00 O ATOM 185 ND2 ASN A 12 0.662 -25.729 -10.457 1.00 0.00 N ATOM 0 H ASN A 12 -1.619 -21.468 -10.220 1.00 0.00 H new ATOM 0 HA ASN A 12 0.365 -23.398 -11.404 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.227 -23.455 -8.958 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.873 -23.814 -9.439 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.877 -26.721 -10.555 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.329 -25.028 -10.780 1.00 0.00 H new ATOM 192 N ARG A 13 -1.647 -22.695 -13.114 1.00 0.00 N ATOM 193 CA ARG A 13 -2.632 -22.836 -14.228 1.00 0.00 C ATOM 194 C ARG A 13 -2.991 -24.308 -14.481 1.00 0.00 C ATOM 195 O ARG A 13 -4.107 -24.622 -14.834 1.00 0.00 O ATOM 196 CB ARG A 13 -2.041 -22.194 -15.498 1.00 0.00 C ATOM 197 CG ARG A 13 -2.085 -20.634 -15.399 1.00 0.00 C ATOM 198 CD ARG A 13 -3.567 -20.142 -15.454 1.00 0.00 C ATOM 199 NE ARG A 13 -3.590 -18.649 -15.573 1.00 0.00 N ATOM 200 CZ ARG A 13 -4.161 -18.094 -16.606 1.00 0.00 C ATOM 201 NH1 ARG A 13 -3.489 -18.038 -17.715 1.00 0.00 N ATOM 202 NH2 ARG A 13 -5.367 -17.632 -16.465 1.00 0.00 N ATOM 0 H ARG A 13 -0.927 -21.991 -13.276 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.555 -22.326 -13.951 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.012 -22.526 -15.634 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.601 -22.524 -16.373 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.617 -20.306 -14.471 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.515 -20.192 -16.216 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.081 -20.594 -16.303 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.099 -20.455 -14.556 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.162 -18.070 -14.851 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.545 -18.421 -17.759 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.905 -17.611 -18.542 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.841 -17.709 -15.565 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.840 -17.192 -17.254 1.00 0.00 H new ATOM 216 N ARG A 14 -2.025 -25.165 -14.288 1.00 0.00 N ATOM 217 CA ARG A 14 -2.237 -26.633 -14.492 1.00 0.00 C ATOM 218 C ARG A 14 -3.490 -27.109 -13.762 1.00 0.00 C ATOM 219 O ARG A 14 -4.272 -27.863 -14.298 1.00 0.00 O ATOM 220 CB ARG A 14 -1.050 -27.425 -13.948 1.00 0.00 C ATOM 221 CG ARG A 14 0.206 -26.971 -14.673 1.00 0.00 C ATOM 222 CD ARG A 14 1.378 -27.867 -14.262 1.00 0.00 C ATOM 223 NE ARG A 14 2.603 -27.197 -14.780 1.00 0.00 N ATOM 224 CZ ARG A 14 3.328 -27.753 -15.704 1.00 0.00 C ATOM 225 NH1 ARG A 14 2.790 -27.856 -16.881 1.00 0.00 N ATOM 226 NH2 ARG A 14 4.522 -28.165 -15.400 1.00 0.00 N ATOM 0 H ARG A 14 -1.083 -24.909 -13.993 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.345 -26.799 -15.564 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.947 -27.264 -12.875 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.208 -28.493 -14.096 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.056 -27.021 -15.751 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.425 -25.931 -14.429 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.423 -27.980 -13.179 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.272 -28.867 -14.683 1.00 0.00 H new ATOM 0 HE ARG A 14 2.877 -26.289 -14.404 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.844 -27.509 -17.042 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.313 -28.284 -17.645 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.875 -28.049 -14.450 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.107 -28.604 -16.111 1.00 0.00 H new ATOM 240 N THR A 15 -3.645 -26.651 -12.551 1.00 0.00 N ATOM 241 CA THR A 15 -4.832 -27.052 -11.741 1.00 0.00 C ATOM 242 C THR A 15 -5.641 -25.753 -11.544 1.00 0.00 C ATOM 243 O THR A 15 -6.422 -25.592 -10.620 1.00 0.00 O ATOM 244 CB THR A 15 -4.298 -27.668 -10.399 1.00 0.00 C ATOM 245 OG1 THR A 15 -3.911 -26.572 -9.579 1.00 0.00 O ATOM 246 CG2 THR A 15 -3.018 -28.440 -10.623 1.00 0.00 C ATOM 0 H THR A 15 -2.999 -26.014 -12.085 1.00 0.00 H new ATOM 0 HA THR A 15 -5.472 -27.804 -12.201 1.00 0.00 H new ATOM 0 HB THR A 15 -5.069 -28.313 -9.977 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.935 -26.489 -9.583 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.673 -28.855 -9.676 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.201 -29.250 -11.329 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.256 -27.773 -11.026 1.00 0.00 H new ATOM 254 N GLY A 16 -5.394 -24.866 -12.481 1.00 0.00 N ATOM 255 CA GLY A 16 -6.016 -23.509 -12.573 1.00 0.00 C ATOM 256 C GLY A 16 -6.260 -22.993 -11.189 1.00 0.00 C ATOM 257 O GLY A 16 -7.350 -22.574 -10.838 1.00 0.00 O ATOM 0 H GLY A 16 -4.736 -25.049 -13.239 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.361 -22.830 -13.118 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.953 -23.561 -13.127 1.00 0.00 H new ATOM 261 N LYS A 17 -5.204 -23.049 -10.428 1.00 0.00 N ATOM 262 CA LYS A 17 -5.258 -22.594 -9.039 1.00 0.00 C ATOM 263 C LYS A 17 -4.118 -21.597 -8.974 1.00 0.00 C ATOM 264 O LYS A 17 -2.991 -21.924 -9.276 1.00 0.00 O ATOM 265 CB LYS A 17 -5.003 -23.787 -8.166 1.00 0.00 C ATOM 266 CG LYS A 17 -5.645 -23.638 -6.803 1.00 0.00 C ATOM 267 CD LYS A 17 -6.968 -24.458 -6.660 1.00 0.00 C ATOM 268 CE LYS A 17 -8.168 -23.936 -7.505 1.00 0.00 C ATOM 269 NZ LYS A 17 -8.092 -24.287 -8.961 1.00 0.00 N ATOM 0 H LYS A 17 -4.295 -23.400 -10.729 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.202 -22.152 -8.719 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.389 -24.682 -8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.929 -23.927 -8.048 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.939 -23.961 -6.038 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.855 -22.584 -6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.768 -25.492 -6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.260 -24.465 -5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.092 -24.341 -7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.223 -22.852 -7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.959 -23.420 -9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.290 -24.929 -9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.974 -24.755 -9.252 1.00 0.00 H new ATOM 283 N CYS A 18 -4.424 -20.405 -8.603 1.00 0.00 N ATOM 284 CA CYS A 18 -3.371 -19.364 -8.502 1.00 0.00 C ATOM 285 C CYS A 18 -3.461 -18.741 -7.140 1.00 0.00 C ATOM 286 O CYS A 18 -4.396 -18.933 -6.385 1.00 0.00 O ATOM 287 CB CYS A 18 -3.576 -18.261 -9.539 1.00 0.00 C ATOM 288 SG CYS A 18 -2.244 -17.053 -9.703 1.00 0.00 S ATOM 0 H CYS A 18 -5.365 -20.095 -8.361 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.402 -19.831 -8.675 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.733 -18.730 -10.510 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.493 -17.726 -9.292 1.00 0.00 H new ATOM 293 N GLN A 19 -2.445 -17.989 -6.876 1.00 0.00 N ATOM 294 CA GLN A 19 -2.325 -17.266 -5.579 1.00 0.00 C ATOM 295 C GLN A 19 -1.067 -16.427 -5.743 1.00 0.00 C ATOM 296 O GLN A 19 -0.488 -16.407 -6.810 1.00 0.00 O ATOM 297 CB GLN A 19 -2.170 -18.267 -4.421 1.00 0.00 C ATOM 298 CG GLN A 19 -2.599 -17.668 -3.047 1.00 0.00 C ATOM 299 CD GLN A 19 -4.096 -17.314 -2.965 1.00 0.00 C ATOM 300 OE1 GLN A 19 -4.499 -16.584 -2.088 1.00 0.00 O ATOM 301 NE2 GLN A 19 -4.974 -17.772 -3.808 1.00 0.00 N ATOM 0 H GLN A 19 -1.667 -17.836 -7.518 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.201 -16.662 -5.345 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.769 -19.153 -4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.131 -18.591 -4.363 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.360 -18.382 -2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.012 -16.771 -2.853 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.681 -18.391 -4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.956 -17.512 -3.713 1.00 0.00 H new