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= 0.596 K(o=1.5,f=-3.4!) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.913 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= -0.21 X(o=-0.21,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -2.805 -14.001 -3.476 1.00 0.00 N ATOM 110 CA ILE A 8 -2.847 -15.366 -4.045 1.00 0.00 C ATOM 111 C ILE A 8 -3.774 -15.408 -5.226 1.00 0.00 C ATOM 112 O ILE A 8 -4.984 -15.466 -5.112 1.00 0.00 O ATOM 113 CB ILE A 8 -3.295 -16.373 -2.960 1.00 0.00 C ATOM 114 CG1 ILE A 8 -2.042 -16.599 -2.087 1.00 0.00 C ATOM 115 CG2 ILE A 8 -3.783 -17.690 -3.527 1.00 0.00 C ATOM 116 CD1 ILE A 8 -1.060 -17.579 -2.688 1.00 0.00 C ATOM 0 HA ILE A 8 -1.849 -15.643 -4.386 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.144 -15.975 -2.404 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.541 -15.644 -1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.352 -16.961 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.081 -18.349 -2.712 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.637 -17.511 -4.180 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.982 -18.159 -4.098 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.204 -17.690 -2.023 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.545 -18.546 -2.820 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.722 -17.208 -3.656 1.00 0.00 H new ATOM 128 N ILE A 9 -3.185 -15.345 -6.387 1.00 0.00 N ATOM 129 CA ILE A 9 -4.046 -15.408 -7.578 1.00 0.00 C ATOM 130 C ILE A 9 -4.466 -16.864 -7.486 1.00 0.00 C ATOM 131 O ILE A 9 -3.714 -17.769 -7.170 1.00 0.00 O ATOM 132 CB ILE A 9 -3.196 -15.104 -8.806 1.00 0.00 C ATOM 133 CG1 ILE A 9 -3.467 -13.672 -9.277 1.00 0.00 C ATOM 134 CG2 ILE A 9 -3.309 -16.113 -9.924 1.00 0.00 C ATOM 135 CD1 ILE A 9 -4.764 -13.614 -10.052 1.00 0.00 C ATOM 0 H ILE A 9 -2.182 -15.256 -6.552 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.884 -14.714 -7.640 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.155 -15.191 -8.495 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.518 -13.002 -8.418 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.645 -13.326 -9.903 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.669 -15.811 -10.753 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.997 -17.093 -9.563 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.343 -16.164 -10.265 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.946 -12.591 -10.381 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.698 -14.269 -10.921 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.585 -13.940 -9.413 1.00 0.00 H new ATOM 147 N TYR A 10 -5.702 -16.984 -7.785 1.00 0.00 N ATOM 148 CA TYR A 10 -6.387 -18.279 -7.765 1.00 0.00 C ATOM 149 C TYR A 10 -6.960 -18.474 -9.153 1.00 0.00 C ATOM 150 O TYR A 10 -8.088 -18.086 -9.395 1.00 0.00 O ATOM 151 CB TYR A 10 -7.425 -18.137 -6.651 1.00 0.00 C ATOM 152 CG TYR A 10 -7.813 -19.510 -6.151 1.00 0.00 C ATOM 153 CD1 TYR A 10 -8.643 -20.319 -6.892 1.00 0.00 C ATOM 154 CD2 TYR A 10 -7.316 -19.949 -4.940 1.00 0.00 C ATOM 155 CE1 TYR A 10 -8.971 -21.562 -6.421 1.00 0.00 C ATOM 156 CE2 TYR A 10 -7.647 -21.192 -4.471 1.00 0.00 C ATOM 157 CZ TYR A 10 -8.476 -21.998 -5.217 1.00 0.00 C ATOM 158 OH TYR A 10 -8.823 -23.254 -4.774 1.00 0.00 O ATOM 0 H TYR A 10 -6.297 -16.201 -8.056 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.776 -19.157 -7.556 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.019 -17.541 -5.834 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.304 -17.611 -7.023 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.033 -19.976 -7.839 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.665 -19.311 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.622 -22.202 -6.999 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.261 -21.537 -3.523 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.397 -23.425 -3.908 1.00 0.00 H new ATOM 168 N CYS A 11 -6.200 -19.052 -10.050 1.00 0.00 N ATOM 169 CA CYS A 11 -6.730 -19.251 -11.407 1.00 0.00 C ATOM 170 C CYS A 11 -7.098 -20.679 -11.704 1.00 0.00 C ATOM 171 O CYS A 11 -6.350 -21.611 -11.461 1.00 0.00 O ATOM 172 CB CYS A 11 -5.718 -18.823 -12.409 1.00 0.00 C ATOM 173 SG CYS A 11 -5.095 -17.129 -12.338 1.00 0.00 S ATOM 0 H CYS A 11 -5.249 -19.386 -9.892 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.638 -18.651 -11.466 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.863 -19.494 -12.324 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.147 -18.977 -13.399 1.00 0.00 H new ATOM 178 N ASN A 12 -8.270 -20.795 -12.250 1.00 0.00 N ATOM 179 CA ASN A 12 -8.787 -22.122 -12.613 1.00 0.00 C ATOM 180 C ASN A 12 -8.695 -22.260 -14.115 1.00 0.00 C ATOM 181 O ASN A 12 -9.689 -22.386 -14.806 1.00 0.00 O ATOM 182 CB ASN A 12 -10.221 -22.256 -12.172 1.00 0.00 C ATOM 183 CG ASN A 12 -10.539 -23.739 -12.222 1.00 0.00 C ATOM 184 OD1 ASN A 12 -9.816 -24.553 -11.677 1.00 0.00 O ATOM 185 ND2 ASN A 12 -11.584 -24.168 -12.851 1.00 0.00 N ATOM 0 H ASN A 12 -8.893 -20.015 -12.460 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.205 -22.902 -12.123 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.358 -21.862 -11.165 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.885 -21.693 -12.828 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.786 -25.167 -12.882 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.206 -23.507 -13.316 1.00 0.00 H new ATOM 192 N ARG A 13 -7.458 -22.210 -14.552 1.00 0.00 N ATOM 193 CA ARG A 13 -7.115 -22.336 -16.004 1.00 0.00 C ATOM 194 C ARG A 13 -8.102 -23.321 -16.682 1.00 0.00 C ATOM 195 O ARG A 13 -8.579 -23.121 -17.779 1.00 0.00 O ATOM 196 CB ARG A 13 -5.653 -22.836 -16.119 1.00 0.00 C ATOM 197 CG ARG A 13 -4.619 -21.664 -16.280 1.00 0.00 C ATOM 198 CD ARG A 13 -4.534 -20.668 -15.079 1.00 0.00 C ATOM 199 NE ARG A 13 -3.614 -19.555 -15.507 1.00 0.00 N ATOM 200 CZ ARG A 13 -2.540 -19.203 -14.849 1.00 0.00 C ATOM 201 NH1 ARG A 13 -1.405 -19.776 -15.130 1.00 0.00 N ATOM 202 NH2 ARG A 13 -2.681 -18.280 -13.947 1.00 0.00 N ATOM 0 H ARG A 13 -6.649 -22.083 -13.943 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.201 -21.374 -16.509 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.402 -23.417 -15.231 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.570 -23.508 -16.973 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.631 -22.095 -16.442 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.872 -21.101 -17.178 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.521 -20.280 -14.827 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.151 -21.167 -14.189 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.842 -19.046 -16.361 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.361 -20.491 -15.856 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.560 -19.510 -14.624 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.598 -17.866 -13.780 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.875 -17.969 -13.405 1.00 0.00 H new ATOM 216 N ARG A 14 -8.356 -24.368 -15.941 1.00 0.00 N ATOM 217 CA ARG A 14 -9.277 -25.473 -16.348 1.00 0.00 C ATOM 218 C ARG A 14 -10.523 -24.919 -17.040 1.00 0.00 C ATOM 219 O ARG A 14 -10.876 -25.317 -18.127 1.00 0.00 O ATOM 220 CB ARG A 14 -9.747 -26.252 -15.138 1.00 0.00 C ATOM 221 CG ARG A 14 -8.554 -26.675 -14.310 1.00 0.00 C ATOM 222 CD ARG A 14 -9.090 -27.521 -13.157 1.00 0.00 C ATOM 223 NE ARG A 14 -8.138 -27.549 -12.005 1.00 0.00 N ATOM 224 CZ ARG A 14 -7.066 -26.814 -11.913 1.00 0.00 C ATOM 225 NH1 ARG A 14 -7.220 -25.559 -11.589 1.00 0.00 N ATOM 226 NH2 ARG A 14 -5.925 -27.388 -12.153 1.00 0.00 N ATOM 0 H ARG A 14 -7.939 -24.508 -15.021 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.718 -26.117 -17.027 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.420 -25.639 -14.538 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.312 -27.129 -15.455 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.849 -27.247 -14.913 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.018 -25.804 -13.933 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.049 -27.122 -12.827 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.271 -28.538 -13.505 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.342 -28.188 -11.237 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.154 -25.187 -11.418 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.406 -24.950 -11.507 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.894 -28.377 -12.402 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.061 -26.850 -12.092 1.00 0.00 H new ATOM 240 N THR A 15 -11.150 -24.002 -16.357 1.00 0.00 N ATOM 241 CA THR A 15 -12.386 -23.355 -16.876 1.00 0.00 C ATOM 242 C THR A 15 -12.057 -21.866 -17.023 1.00 0.00 C ATOM 243 O THR A 15 -12.900 -21.020 -16.793 1.00 0.00 O ATOM 244 CB THR A 15 -13.526 -23.592 -15.849 1.00 0.00 C ATOM 245 OG1 THR A 15 -13.172 -22.816 -14.707 1.00 0.00 O ATOM 246 CG2 THR A 15 -13.486 -25.004 -15.316 1.00 0.00 C ATOM 0 H THR A 15 -10.850 -23.667 -15.441 1.00 0.00 H new ATOM 0 HA THR A 15 -12.712 -23.758 -17.835 1.00 0.00 H new ATOM 0 HB THR A 15 -14.484 -23.366 -16.317 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.858 -22.921 -14.015 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.294 -25.145 -14.599 1.00 0.00 H new ATOM 0 HG22 THR A 15 -13.605 -25.707 -16.140 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.529 -25.180 -14.824 1.00 0.00 H new ATOM 254 N GLY A 16 -10.824 -21.643 -17.396 1.00 0.00 N ATOM 255 CA GLY A 16 -10.206 -20.295 -17.625 1.00 0.00 C ATOM 256 C GLY A 16 -10.870 -19.190 -16.847 1.00 0.00 C ATOM 257 O GLY A 16 -11.288 -18.187 -17.393 1.00 0.00 O ATOM 0 H GLY A 16 -10.168 -22.405 -17.565 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.151 -20.337 -17.353 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.252 -20.059 -18.688 1.00 0.00 H new ATOM 261 N LYS A 17 -10.942 -19.413 -15.564 1.00 0.00 N ATOM 262 CA LYS A 17 -11.575 -18.409 -14.686 1.00 0.00 C ATOM 263 C LYS A 17 -10.685 -18.276 -13.462 1.00 0.00 C ATOM 264 O LYS A 17 -10.415 -19.243 -12.780 1.00 0.00 O ATOM 265 CB LYS A 17 -12.964 -18.917 -14.324 1.00 0.00 C ATOM 266 CG LYS A 17 -13.854 -17.764 -13.849 1.00 0.00 C ATOM 267 CD LYS A 17 -15.312 -18.287 -13.676 1.00 0.00 C ATOM 268 CE LYS A 17 -16.239 -17.103 -13.317 1.00 0.00 C ATOM 269 NZ LYS A 17 -17.664 -17.556 -13.172 1.00 0.00 N ATOM 0 H LYS A 17 -10.589 -20.246 -15.093 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.683 -17.433 -15.159 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.417 -19.400 -15.190 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.888 -19.671 -13.541 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.482 -17.366 -12.905 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.830 -16.948 -14.571 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.651 -18.764 -14.596 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.349 -19.044 -12.892 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.904 -16.644 -12.387 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.174 -16.339 -14.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.264 -16.742 -12.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -17.989 -17.972 -14.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -17.727 -18.268 -12.417 1.00 0.00 H new ATOM 283 N CYS A 18 -10.236 -17.082 -13.235 1.00 0.00 N ATOM 284 CA CYS A 18 -9.357 -16.774 -12.067 1.00 0.00 C ATOM 285 C CYS A 18 -9.942 -15.678 -11.180 1.00 0.00 C ATOM 286 O CYS A 18 -10.794 -14.892 -11.559 1.00 0.00 O ATOM 287 CB CYS A 18 -7.977 -16.308 -12.557 1.00 0.00 C ATOM 288 SG CYS A 18 -6.598 -16.156 -11.397 1.00 0.00 S ATOM 0 H CYS A 18 -10.445 -16.277 -13.825 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.274 -17.690 -11.483 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.664 -16.997 -13.341 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.113 -15.333 -13.025 1.00 0.00 H new ATOM 293 N GLN A 19 -9.419 -15.707 -9.991 1.00 0.00 N ATOM 294 CA GLN A 19 -9.791 -14.746 -8.902 1.00 0.00 C ATOM 295 C GLN A 19 -8.597 -14.429 -8.009 1.00 0.00 C ATOM 296 O GLN A 19 -7.505 -14.917 -8.230 1.00 0.00 O ATOM 297 CB GLN A 19 -10.926 -15.323 -8.030 1.00 0.00 C ATOM 298 CG GLN A 19 -12.293 -15.058 -8.690 1.00 0.00 C ATOM 299 CD GLN A 19 -12.500 -13.541 -8.822 1.00 0.00 C ATOM 300 OE1 GLN A 19 -12.705 -12.822 -7.868 1.00 0.00 O ATOM 301 NE2 GLN A 19 -12.439 -13.011 -10.005 1.00 0.00 N ATOM 0 H GLN A 19 -8.714 -16.389 -9.710 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.128 -13.828 -9.385 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.781 -16.395 -7.895 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.899 -14.870 -7.039 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.335 -15.530 -9.671 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.091 -15.496 -8.091 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.267 -13.600 -10.820 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.563 -12.005 -10.120 1.00 0.00 H new