USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N ASN A 5 -17.583 -14.785 6.192 1.00 0.00 N ATOM 71 CA ASN A 5 -17.194 -15.560 4.978 1.00 0.00 C ATOM 72 C ASN A 5 -15.805 -15.093 4.429 1.00 0.00 C ATOM 73 O ASN A 5 -15.619 -13.923 4.079 1.00 0.00 O ATOM 74 CB ASN A 5 -18.285 -15.414 3.881 1.00 0.00 C ATOM 75 CG ASN A 5 -19.607 -16.140 4.140 1.00 0.00 C ATOM 76 OD1 ASN A 5 -19.765 -17.317 3.837 1.00 0.00 O ATOM 77 ND2 ASN A 5 -20.600 -15.474 4.678 1.00 0.00 N ATOM 0 HA ASN A 5 -17.107 -16.610 5.258 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -18.497 -14.353 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.874 -15.777 2.939 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -21.495 -15.936 4.841 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -20.478 -14.494 4.933 1.00 0.00 H new ATOM 84 N LYS A 6 -14.837 -16.021 4.331 1.00 0.00 N ATOM 85 CA LYS A 6 -13.481 -15.742 3.770 1.00 0.00 C ATOM 86 C LYS A 6 -13.073 -16.948 2.846 1.00 0.00 C ATOM 87 O LYS A 6 -12.882 -18.042 3.392 1.00 0.00 O ATOM 88 CB LYS A 6 -12.440 -15.549 4.918 1.00 0.00 C ATOM 89 CG LYS A 6 -12.558 -14.275 5.799 1.00 0.00 C ATOM 90 CD LYS A 6 -12.039 -12.954 5.181 1.00 0.00 C ATOM 91 CE LYS A 6 -10.507 -12.790 5.247 1.00 0.00 C ATOM 92 NZ LYS A 6 -10.101 -11.475 4.681 1.00 0.00 N ATOM 0 H LYS A 6 -14.961 -16.987 4.635 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.501 -14.820 3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.502 -16.417 5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.445 -15.557 4.472 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.607 -14.139 6.062 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.017 -14.452 6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.355 -12.904 4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.506 -12.115 5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.171 -12.867 6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.024 -13.596 4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.067 -11.379 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.405 -11.416 3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.547 -10.710 5.226 1.00 0.00 H new ATOM 106 N PRO A 7 -12.907 -16.845 1.490 1.00 0.00 N ATOM 107 CA PRO A 7 -12.555 -18.019 0.641 1.00 0.00 C ATOM 108 C PRO A 7 -11.058 -18.460 0.765 1.00 0.00 C ATOM 109 O PRO A 7 -10.135 -17.706 0.440 1.00 0.00 O ATOM 110 CB PRO A 7 -12.962 -17.543 -0.767 1.00 0.00 C ATOM 111 CG PRO A 7 -12.839 -16.018 -0.731 1.00 0.00 C ATOM 112 CD PRO A 7 -13.217 -15.633 0.702 1.00 0.00 C ATOM 0 HA PRO A 7 -13.067 -18.934 0.939 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.312 -17.972 -1.530 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -13.980 -17.850 -1.006 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.826 -15.696 -0.974 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.505 -15.549 -1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.644 -14.773 1.049 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -14.271 -15.365 0.779 1.00 0.00 H new ATOM 120 N ARG A 8 -10.837 -19.695 1.247 1.00 0.00 N ATOM 121 CA ARG A 8 -9.478 -20.280 1.413 1.00 0.00 C ATOM 122 C ARG A 8 -9.483 -21.732 0.833 1.00 0.00 C ATOM 123 O ARG A 8 -10.020 -22.659 1.447 1.00 0.00 O ATOM 124 CB ARG A 8 -9.086 -20.203 2.918 1.00 0.00 C ATOM 125 CG ARG A 8 -7.601 -20.524 3.215 1.00 0.00 C ATOM 126 CD ARG A 8 -7.269 -20.491 4.719 1.00 0.00 C ATOM 127 NE ARG A 8 -5.814 -20.744 4.933 1.00 0.00 N ATOM 128 CZ ARG A 8 -5.263 -21.882 5.360 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.946 -22.964 5.639 1.00 0.00 N ATOM 130 NH2 ARG A 8 -3.969 -21.921 5.506 1.00 0.00 N ATOM 0 H ARG A 8 -11.588 -20.322 1.535 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.720 -19.725 0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.308 -19.202 3.287 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.713 -20.896 3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.361 -21.510 2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.968 -19.807 2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.542 -19.522 5.138 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.857 -21.243 5.245 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.178 -19.972 4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.961 -22.968 5.534 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.463 -23.803 5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.407 -21.096 5.296 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.518 -22.776 5.831 1.00 0.00 H new ATOM 144 N ARG A 9 -8.889 -21.921 -0.359 1.00 0.00 N ATOM 145 CA ARG A 9 -8.847 -23.237 -1.059 1.00 0.00 C ATOM 146 C ARG A 9 -7.384 -23.457 -1.578 1.00 0.00 C ATOM 147 O ARG A 9 -7.014 -22.776 -2.544 1.00 0.00 O ATOM 148 CB ARG A 9 -9.932 -23.230 -2.181 1.00 0.00 C ATOM 149 CG ARG A 9 -10.259 -24.586 -2.864 1.00 0.00 C ATOM 150 CD ARG A 9 -9.283 -25.024 -3.978 1.00 0.00 C ATOM 151 NE ARG A 9 -9.676 -26.349 -4.543 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.357 -26.554 -5.672 1.00 0.00 C ATOM 153 NH1 ARG A 9 -10.794 -25.591 -6.449 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.605 -27.783 -6.022 1.00 0.00 N ATOM 0 H ARG A 9 -8.422 -21.173 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.083 -24.077 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.855 -22.835 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.613 -22.531 -2.954 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.281 -25.362 -2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.262 -24.527 -3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.271 -24.276 -4.771 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.271 -25.081 -3.578 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.397 -27.176 -4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.618 -24.617 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.309 -25.816 -7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.281 -28.555 -5.439 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.123 -27.974 -6.879 1.00 0.00 H new ATOM 168 N PRO A 10 -6.515 -24.359 -1.024 1.00 0.00 N ATOM 169 CA PRO A 10 -5.129 -24.554 -1.536 1.00 0.00 C ATOM 170 C PRO A 10 -5.027 -25.155 -2.974 1.00 0.00 C ATOM 171 O PRO A 10 -5.712 -26.121 -3.313 1.00 0.00 O ATOM 172 CB PRO A 10 -4.490 -25.468 -0.467 1.00 0.00 C ATOM 173 CG PRO A 10 -5.362 -25.303 0.779 1.00 0.00 C ATOM 174 CD PRO A 10 -6.772 -25.119 0.217 1.00 0.00 C ATOM 0 HA PRO A 10 -4.620 -23.599 -1.666 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.470 -26.506 -0.798 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.459 -25.177 -0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.301 -26.177 1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.053 -24.443 1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.259 -26.074 0.017 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.416 -24.571 0.904 1.00 0.00 H new ATOM 182 N TYR A 11 -4.152 -24.586 -3.817 1.00 0.00 N ATOM 183 CA TYR A 11 -3.990 -25.046 -5.234 1.00 0.00 C ATOM 184 C TYR A 11 -3.179 -26.364 -5.479 1.00 0.00 C ATOM 185 O TYR A 11 -3.345 -26.961 -6.546 1.00 0.00 O ATOM 186 CB TYR A 11 -3.447 -23.865 -6.089 1.00 0.00 C ATOM 187 CG TYR A 11 -4.508 -22.821 -6.481 1.00 0.00 C ATOM 188 CD1 TYR A 11 -5.260 -22.996 -7.649 1.00 0.00 C ATOM 189 CD2 TYR A 11 -4.746 -21.703 -5.675 1.00 0.00 C ATOM 190 CE1 TYR A 11 -6.230 -22.063 -8.009 1.00 0.00 C ATOM 191 CE2 TYR A 11 -5.720 -20.774 -6.034 1.00 0.00 C ATOM 192 CZ TYR A 11 -6.459 -20.952 -7.200 1.00 0.00 C ATOM 193 OH TYR A 11 -7.408 -20.031 -7.550 1.00 0.00 O ATOM 0 H TYR A 11 -3.542 -23.810 -3.559 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.990 -25.342 -5.550 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.652 -23.366 -5.534 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.998 -24.267 -6.997 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.087 -23.859 -8.275 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.173 -21.559 -4.771 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.804 -22.201 -8.914 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.902 -19.914 -5.406 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.439 -19.321 -6.875 1.00 0.00 H new ATOM 203 N ILE A 12 -2.349 -26.849 -4.534 1.00 0.00 N ATOM 204 CA ILE A 12 -1.761 -28.231 -4.604 1.00 0.00 C ATOM 205 C ILE A 12 -2.763 -29.433 -4.408 1.00 0.00 C ATOM 206 O ILE A 12 -2.432 -30.544 -4.833 1.00 0.00 O ATOM 207 CB ILE A 12 -0.437 -28.360 -3.755 1.00 0.00 C ATOM 208 CG1 ILE A 12 -0.500 -28.026 -2.233 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.724 -27.542 -4.381 1.00 0.00 C ATOM 210 CD1 ILE A 12 -1.306 -29.002 -1.360 1.00 0.00 C ATOM 0 H ILE A 12 -2.063 -26.318 -3.711 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.484 -28.342 -5.652 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.265 -29.435 -3.800 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.519 -27.983 -1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.927 -27.030 -2.118 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.619 -27.655 -3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.924 -27.907 -5.388 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.445 -26.489 -4.425 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.280 -28.669 -0.322 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.339 -29.031 -1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.871 -29.999 -1.432 1.00 0.00 H new ATOM 222 N LEU A 13 -3.954 -29.233 -3.800 1.00 0.00 N ATOM 223 CA LEU A 13 -5.025 -30.261 -3.693 1.00 0.00 C ATOM 224 C LEU A 13 -6.391 -29.535 -3.448 1.00 0.00 C ATOM 225 O LEU A 13 -7.265 -29.539 -4.352 1.00 0.00 O ATOM 226 CB LEU A 13 -4.677 -31.308 -2.588 1.00 0.00 C ATOM 227 CG LEU A 13 -5.572 -32.577 -2.542 1.00 0.00 C ATOM 228 CD1 LEU A 13 -5.229 -33.576 -3.664 1.00 0.00 C ATOM 229 CD2 LEU A 13 -5.443 -33.284 -1.183 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.601 -28.958 -2.352 1.00 0.00 O ATOM 0 H LEU A 13 -4.205 -28.346 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.107 -30.827 -4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.643 -31.623 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.732 -30.814 -1.618 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.598 -32.238 -2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.882 -34.446 -3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.372 -33.098 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.191 -33.892 -3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.078 -34.170 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.406 -33.579 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.754 -32.605 -0.389 1.00 0.00 H new