USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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= 1.08 K(o=2,f=-2.1!) USER MOD Set 1.2: A 15 THR OG1 : rot 178:sc= 0.952 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -3.622 7.708 -12.360 1.00 0.00 N ATOM 110 CA ILE A 8 -3.226 8.180 -13.715 1.00 0.00 C ATOM 111 C ILE A 8 -2.836 9.631 -13.538 1.00 0.00 C ATOM 112 O ILE A 8 -3.319 10.296 -12.645 1.00 0.00 O ATOM 113 CB ILE A 8 -4.421 8.081 -14.697 1.00 0.00 C ATOM 114 CG1 ILE A 8 -4.583 6.583 -15.044 1.00 0.00 C ATOM 115 CG2 ILE A 8 -4.266 8.956 -15.920 1.00 0.00 C ATOM 116 CD1 ILE A 8 -4.535 6.310 -16.528 1.00 0.00 C ATOM 0 HA ILE A 8 -2.415 7.578 -14.125 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.326 8.465 -14.226 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.795 6.015 -14.550 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.532 6.224 -14.645 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.137 8.838 -16.564 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.180 9.998 -15.613 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.369 8.663 -16.466 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.654 5.241 -16.705 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.340 6.852 -17.024 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.576 6.639 -16.928 1.00 0.00 H new ATOM 128 N ILE A 9 -1.968 10.113 -14.372 1.00 0.00 N ATOM 129 CA ILE A 9 -1.575 11.521 -14.260 1.00 0.00 C ATOM 130 C ILE A 9 -2.327 12.137 -15.399 1.00 0.00 C ATOM 131 O ILE A 9 -2.520 11.571 -16.460 1.00 0.00 O ATOM 132 CB ILE A 9 -0.069 11.615 -14.440 1.00 0.00 C ATOM 133 CG1 ILE A 9 0.596 11.641 -13.067 1.00 0.00 C ATOM 134 CG2 ILE A 9 0.388 12.732 -15.348 1.00 0.00 C ATOM 135 CD1 ILE A 9 0.684 13.051 -12.523 1.00 0.00 C ATOM 0 H ILE A 9 -1.519 9.588 -15.122 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.795 12.006 -13.309 1.00 0.00 H new ATOM 0 HB ILE A 9 0.255 10.723 -14.976 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.030 11.017 -12.375 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.596 11.213 -13.137 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.476 12.723 -15.417 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.040 12.592 -16.341 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.059 13.689 -14.942 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.163 13.034 -11.544 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.271 13.668 -13.203 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.319 13.468 -12.429 1.00 0.00 H new ATOM 147 N TYR A 10 -2.717 13.321 -15.098 1.00 0.00 N ATOM 148 CA TYR A 10 -3.480 14.131 -16.049 1.00 0.00 C ATOM 149 C TYR A 10 -2.760 15.449 -16.041 1.00 0.00 C ATOM 150 O TYR A 10 -2.896 16.201 -15.094 1.00 0.00 O ATOM 151 CB TYR A 10 -4.900 14.247 -15.530 1.00 0.00 C ATOM 152 CG TYR A 10 -5.807 14.399 -16.738 1.00 0.00 C ATOM 153 CD1 TYR A 10 -5.957 13.319 -17.586 1.00 0.00 C ATOM 154 CD2 TYR A 10 -6.468 15.579 -17.003 1.00 0.00 C ATOM 155 CE1 TYR A 10 -6.760 13.414 -18.689 1.00 0.00 C ATOM 156 CE2 TYR A 10 -7.274 15.671 -18.113 1.00 0.00 C ATOM 157 CZ TYR A 10 -7.417 14.588 -18.950 1.00 0.00 C ATOM 158 OH TYR A 10 -8.233 14.691 -20.055 1.00 0.00 O ATOM 0 H TYR A 10 -2.533 13.776 -14.204 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.545 13.725 -17.059 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.172 13.363 -14.953 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.998 15.105 -14.865 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.438 12.395 -17.377 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.354 16.426 -16.343 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.876 12.568 -19.351 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.795 16.593 -18.328 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.623 15.589 -20.091 1.00 0.00 H new ATOM 168 N CYS A 11 -1.999 15.700 -17.066 1.00 0.00 N ATOM 169 CA CYS A 11 -1.260 16.960 -17.146 1.00 0.00 C ATOM 170 C CYS A 11 -1.681 17.731 -18.380 1.00 0.00 C ATOM 171 O CYS A 11 -1.725 17.177 -19.462 1.00 0.00 O ATOM 172 CB CYS A 11 0.186 16.666 -17.243 1.00 0.00 C ATOM 173 SG CYS A 11 1.031 15.658 -15.999 1.00 0.00 S ATOM 0 H CYS A 11 -1.864 15.069 -17.856 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.470 17.554 -16.256 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.347 16.182 -18.206 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.703 17.625 -17.278 1.00 0.00 H new ATOM 178 N ASN A 12 -1.972 18.985 -18.201 1.00 0.00 N ATOM 179 CA ASN A 12 -2.381 19.808 -19.367 1.00 0.00 C ATOM 180 C ASN A 12 -1.225 20.728 -19.636 1.00 0.00 C ATOM 181 O ASN A 12 -1.266 21.920 -19.403 1.00 0.00 O ATOM 182 CB ASN A 12 -3.618 20.630 -19.084 1.00 0.00 C ATOM 183 CG ASN A 12 -4.090 21.276 -20.406 1.00 0.00 C ATOM 184 OD1 ASN A 12 -4.185 20.678 -21.465 1.00 0.00 O ATOM 185 ND2 ASN A 12 -4.408 22.528 -20.400 1.00 0.00 N ATOM 0 H ASN A 12 -1.945 19.473 -17.306 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.623 19.166 -20.214 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.404 20.000 -18.668 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.400 21.399 -18.343 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.724 22.978 -21.259 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.343 23.066 -19.536 1.00 0.00 H new ATOM 192 N ARG A 13 -0.204 20.066 -20.112 1.00 0.00 N ATOM 193 CA ARG A 13 1.092 20.704 -20.488 1.00 0.00 C ATOM 194 C ARG A 13 0.847 22.133 -21.001 1.00 0.00 C ATOM 195 O ARG A 13 1.569 23.053 -20.675 1.00 0.00 O ATOM 196 CB ARG A 13 1.754 19.825 -21.572 1.00 0.00 C ATOM 197 CG ARG A 13 1.945 18.356 -21.070 1.00 0.00 C ATOM 198 CD ARG A 13 2.816 18.288 -19.784 1.00 0.00 C ATOM 199 NE ARG A 13 4.102 19.003 -20.066 1.00 0.00 N ATOM 200 CZ ARG A 13 4.514 19.968 -19.299 1.00 0.00 C ATOM 201 NH1 ARG A 13 5.196 19.640 -18.244 1.00 0.00 N ATOM 202 NH2 ARG A 13 4.213 21.190 -19.638 1.00 0.00 N ATOM 0 H ARG A 13 -0.219 19.057 -20.262 1.00 0.00 H new ATOM 0 HA ARG A 13 1.752 20.778 -19.624 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.139 19.828 -22.472 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.721 20.247 -21.846 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.970 17.911 -20.871 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.412 17.762 -21.856 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.297 18.752 -18.945 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.008 17.252 -19.506 1.00 0.00 H new ATOM 0 HE ARG A 13 4.663 18.728 -20.872 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.388 18.658 -18.046 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.540 20.364 -17.613 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.670 21.366 -20.483 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.521 21.971 -19.058 1.00 0.00 H new ATOM 216 N ARG A 14 -0.191 22.213 -21.797 1.00 0.00 N ATOM 217 CA ARG A 14 -0.661 23.476 -22.436 1.00 0.00 C ATOM 218 C ARG A 14 -0.768 24.589 -21.382 1.00 0.00 C ATOM 219 O ARG A 14 -0.146 25.621 -21.510 1.00 0.00 O ATOM 220 CB ARG A 14 -2.027 23.155 -23.102 1.00 0.00 C ATOM 221 CG ARG A 14 -1.777 22.260 -24.352 1.00 0.00 C ATOM 222 CD ARG A 14 -3.114 21.745 -24.964 1.00 0.00 C ATOM 223 NE ARG A 14 -3.561 20.506 -24.234 1.00 0.00 N ATOM 224 CZ ARG A 14 -3.684 19.387 -24.894 1.00 0.00 C ATOM 225 NH1 ARG A 14 -2.590 18.886 -25.383 1.00 0.00 N ATOM 226 NH2 ARG A 14 -4.861 18.847 -25.028 1.00 0.00 N ATOM 0 H ARG A 14 -0.761 21.403 -22.040 1.00 0.00 H new ATOM 0 HA ARG A 14 0.037 23.838 -23.191 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.680 22.643 -22.396 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.531 24.077 -23.392 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.227 22.828 -25.103 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.153 21.411 -24.074 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.880 22.517 -24.892 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.980 21.526 -26.023 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.765 20.541 -23.235 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.701 19.366 -25.241 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.620 18.013 -25.909 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.679 19.298 -24.619 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.965 17.972 -25.542 1.00 0.00 H new ATOM 240 N THR A 15 -1.543 24.356 -20.360 1.00 0.00 N ATOM 241 CA THR A 15 -1.694 25.390 -19.287 1.00 0.00 C ATOM 242 C THR A 15 -0.904 24.824 -18.107 1.00 0.00 C ATOM 243 O THR A 15 -1.291 24.978 -16.962 1.00 0.00 O ATOM 244 CB THR A 15 -3.182 25.544 -18.918 1.00 0.00 C ATOM 245 OG1 THR A 15 -3.583 24.272 -18.418 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.017 25.727 -20.159 1.00 0.00 C ATOM 0 H THR A 15 -2.078 23.499 -20.217 1.00 0.00 H new ATOM 0 HA THR A 15 -1.337 26.375 -19.589 1.00 0.00 H new ATOM 0 HB THR A 15 -3.307 26.383 -18.233 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.520 24.313 -18.132 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.065 25.834 -19.880 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.689 26.621 -20.689 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.901 24.858 -20.807 1.00 0.00 H new ATOM 254 N GLY A 16 0.172 24.182 -18.495 1.00 0.00 N ATOM 255 CA GLY A 16 1.164 23.510 -17.606 1.00 0.00 C ATOM 256 C GLY A 16 0.696 23.233 -16.212 1.00 0.00 C ATOM 257 O GLY A 16 1.282 23.707 -15.257 1.00 0.00 O ATOM 0 H GLY A 16 0.416 24.094 -19.482 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.458 22.567 -18.066 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.058 24.131 -17.554 1.00 0.00 H new ATOM 261 N LYS A 17 -0.355 22.466 -16.123 1.00 0.00 N ATOM 262 CA LYS A 17 -0.854 22.157 -14.773 1.00 0.00 C ATOM 263 C LYS A 17 -1.258 20.710 -14.833 1.00 0.00 C ATOM 264 O LYS A 17 -1.992 20.294 -15.709 1.00 0.00 O ATOM 265 CB LYS A 17 -2.075 23.032 -14.413 1.00 0.00 C ATOM 266 CG LYS A 17 -2.093 23.095 -12.861 1.00 0.00 C ATOM 267 CD LYS A 17 -3.218 23.977 -12.248 1.00 0.00 C ATOM 268 CE LYS A 17 -4.598 23.299 -12.365 1.00 0.00 C ATOM 269 NZ LYS A 17 -5.638 24.101 -11.648 1.00 0.00 N ATOM 0 H LYS A 17 -0.869 22.056 -16.903 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.098 22.352 -14.013 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.986 24.028 -14.846 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.997 22.598 -14.799 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.196 22.082 -12.473 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.130 23.472 -12.517 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.996 24.173 -11.199 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.242 24.942 -12.755 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.871 23.195 -13.415 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.553 22.294 -11.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.561 23.631 -11.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.384 24.179 -10.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.692 25.052 -12.066 1.00 0.00 H new ATOM 283 N CYS A 18 -0.737 19.972 -13.909 1.00 0.00 N ATOM 284 CA CYS A 18 -1.053 18.528 -13.831 1.00 0.00 C ATOM 285 C CYS A 18 -1.631 18.192 -12.475 1.00 0.00 C ATOM 286 O CYS A 18 -1.495 18.914 -11.506 1.00 0.00 O ATOM 287 CB CYS A 18 0.201 17.723 -14.046 1.00 0.00 C ATOM 288 SG CYS A 18 0.011 15.946 -14.280 1.00 0.00 S ATOM 0 H CYS A 18 -0.095 20.311 -13.192 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.784 18.287 -14.603 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.715 18.125 -14.919 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.856 17.883 -13.189 1.00 0.00 H new ATOM 293 N GLN A 19 -2.265 17.066 -12.516 1.00 0.00 N ATOM 294 CA GLN A 19 -2.949 16.452 -11.353 1.00 0.00 C ATOM 295 C GLN A 19 -3.078 14.959 -11.653 1.00 0.00 C ATOM 296 O GLN A 19 -2.465 14.451 -12.572 1.00 0.00 O ATOM 297 CB GLN A 19 -4.311 17.114 -11.224 1.00 0.00 C ATOM 298 CG GLN A 19 -5.156 16.813 -12.492 1.00 0.00 C ATOM 299 CD GLN A 19 -6.229 17.879 -12.631 1.00 0.00 C ATOM 300 OE1 GLN A 19 -7.055 18.072 -11.770 1.00 0.00 O ATOM 301 NE2 GLN A 19 -6.263 18.613 -13.700 1.00 0.00 N ATOM 0 H GLN A 19 -2.342 16.509 -13.367 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.407 16.585 -10.417 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.824 16.744 -10.336 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.194 18.190 -11.099 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.519 16.802 -13.376 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.612 15.826 -12.416 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.576 18.468 -14.440 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.977 19.335 -13.801 1.00 0.00 H new