USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 HIS : no HD1:sc= -0.0979 X(o=-0.098,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -73:sc= 1.24 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -12.924 2.405 2.218 1.00 0.00 N ATOM 47 CA LEU A 3 -12.095 1.365 2.812 1.00 0.00 C ATOM 48 C LEU A 3 -11.363 0.536 1.774 1.00 0.00 C ATOM 49 O LEU A 3 -10.290 0.008 2.050 1.00 0.00 O ATOM 50 CB LEU A 3 -12.921 0.449 3.718 1.00 0.00 C ATOM 51 CG LEU A 3 -14.351 0.144 3.252 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.359 -0.851 2.106 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.173 -0.386 4.407 1.00 0.00 C ATOM 0 HA LEU A 3 -11.345 1.881 3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.388 -0.495 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.973 0.903 4.708 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.793 1.074 2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.387 -1.045 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.801 -0.441 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.895 -1.783 2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.186 -0.599 4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.718 -1.301 4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.208 0.360 5.201 1.00 0.00 H new ATOM 65 N ILE A 4 -11.941 0.417 0.591 1.00 0.00 N ATOM 66 CA ILE A 4 -11.286 -0.299 -0.487 1.00 0.00 C ATOM 67 C ILE A 4 -9.942 0.349 -0.800 1.00 0.00 C ATOM 68 O ILE A 4 -8.923 -0.325 -0.918 1.00 0.00 O ATOM 69 CB ILE A 4 -12.149 -0.341 -1.767 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.451 -1.108 -1.520 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.376 -0.963 -2.924 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.248 -2.562 -1.143 1.00 0.00 C ATOM 0 H ILE A 4 -12.855 0.804 0.355 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.138 -1.326 -0.152 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.400 0.685 -2.036 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.008 -0.612 -0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.066 -1.059 -2.419 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.005 -0.981 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.482 -0.372 -3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.087 -1.981 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.217 -3.036 -0.985 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.720 -3.076 -1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.661 -2.622 -0.226 1.00 0.00 H new ATOM 84 N HIS A 5 -9.944 1.671 -0.889 1.00 0.00 N ATOM 85 CA HIS A 5 -8.728 2.419 -1.170 1.00 0.00 C ATOM 86 C HIS A 5 -7.829 2.426 0.057 1.00 0.00 C ATOM 87 O HIS A 5 -6.608 2.510 -0.055 1.00 0.00 O ATOM 88 CB HIS A 5 -9.054 3.855 -1.596 1.00 0.00 C ATOM 89 CG HIS A 5 -9.753 3.956 -2.916 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.293 4.732 -3.957 1.00 0.00 N ATOM 91 CD2 HIS A 5 -10.897 3.381 -3.356 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.122 4.628 -4.978 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.102 3.813 -4.639 1.00 0.00 N ATOM 0 H HIS A 5 -10.776 2.249 -0.770 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.206 1.932 -1.994 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.677 4.317 -0.830 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.128 4.428 -1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.530 2.707 -2.799 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.016 5.126 -5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.885 3.548 -5.236 1.00 0.00 H new ATOM 102 N ALA A 6 -8.447 2.310 1.227 1.00 0.00 N ATOM 103 CA ALA A 6 -7.718 2.301 2.486 1.00 0.00 C ATOM 104 C ALA A 6 -6.897 1.024 2.644 1.00 0.00 C ATOM 105 O ALA A 6 -5.735 1.075 3.036 1.00 0.00 O ATOM 106 CB ALA A 6 -8.677 2.456 3.655 1.00 0.00 C ATOM 0 H ALA A 6 -9.458 2.220 1.328 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.029 3.146 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.116 2.447 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.214 3.400 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.390 1.632 3.652 1.00 0.00 H new ATOM 112 N VAL A 7 -7.501 -0.122 2.347 1.00 0.00 N ATOM 113 CA VAL A 7 -6.792 -1.388 2.471 1.00 0.00 C ATOM 114 C VAL A 7 -5.847 -1.607 1.290 1.00 0.00 C ATOM 115 O VAL A 7 -4.730 -2.091 1.467 1.00 0.00 O ATOM 116 CB VAL A 7 -7.756 -2.590 2.623 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.748 -2.643 1.477 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.982 -3.897 2.718 1.00 0.00 C ATOM 0 H VAL A 7 -8.465 -0.200 2.024 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.201 -1.327 3.385 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.314 -2.453 3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.412 -3.497 1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.336 -1.725 1.462 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.210 -2.745 0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.681 -4.727 2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.389 -4.035 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.321 -3.866 3.584 1.00 0.00 H new ATOM 128 N ARG A 8 -6.284 -1.227 0.090 1.00 0.00 N ATOM 129 CA ARG A 8 -5.435 -1.337 -1.090 1.00 0.00 C ATOM 130 C ARG A 8 -4.214 -0.447 -0.940 1.00 0.00 C ATOM 131 O ARG A 8 -3.081 -0.922 -1.003 1.00 0.00 O ATOM 132 CB ARG A 8 -6.204 -0.976 -2.367 1.00 0.00 C ATOM 133 CG ARG A 8 -6.868 -2.164 -3.054 1.00 0.00 C ATOM 134 CD ARG A 8 -7.888 -2.854 -2.161 1.00 0.00 C ATOM 135 NE ARG A 8 -8.602 -3.920 -2.862 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.662 -4.563 -2.369 1.00 0.00 C ATOM 137 NH1 ARG A 8 -10.137 -4.247 -1.171 1.00 0.00 N ATOM 138 NH2 ARG A 8 -10.243 -5.527 -3.073 1.00 0.00 N ATOM 0 H ARG A 8 -7.213 -0.844 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.112 -2.374 -1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.969 -0.239 -2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.518 -0.502 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.358 -1.825 -3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.104 -2.882 -3.351 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.383 -3.269 -1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.604 -2.119 -1.795 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.268 -4.189 -3.787 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.692 -3.510 -0.624 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.948 -4.741 -0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.879 -5.777 -3.992 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.053 -6.017 -2.694 1.00 0.00 H new ATOM 152 N GLY A 9 -4.455 0.837 -0.706 1.00 0.00 N ATOM 153 CA GLY A 9 -3.373 1.783 -0.522 1.00 0.00 C ATOM 154 C GLY A 9 -2.439 1.374 0.596 1.00 0.00 C ATOM 155 O GLY A 9 -1.238 1.643 0.540 1.00 0.00 O ATOM 0 H GLY A 9 -5.389 1.242 -0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.809 1.872 -1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.787 2.768 -0.305 1.00 0.00 H new ATOM 159 N TYR A 10 -2.999 0.712 1.604 1.00 0.00 N ATOM 160 CA TYR A 10 -2.223 0.188 2.715 1.00 0.00 C ATOM 161 C TYR A 10 -1.085 -0.706 2.223 1.00 0.00 C ATOM 162 O TYR A 10 0.084 -0.384 2.417 1.00 0.00 O ATOM 163 CB TYR A 10 -3.138 -0.579 3.684 1.00 0.00 C ATOM 164 CG TYR A 10 -2.421 -1.600 4.540 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.626 -2.960 4.336 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.527 -1.214 5.532 1.00 0.00 C ATOM 167 CE1 TYR A 10 -1.961 -3.904 5.094 1.00 0.00 C ATOM 168 CE2 TYR A 10 -0.861 -2.154 6.296 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.080 -3.496 6.072 1.00 0.00 C ATOM 170 OH TYR A 10 -0.410 -4.436 6.824 1.00 0.00 O ATOM 0 H TYR A 10 -4.000 0.526 1.671 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.776 1.029 3.246 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.639 0.137 4.336 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.914 -1.084 3.109 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.317 -3.284 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.350 -0.163 5.709 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.131 -4.956 4.921 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.172 -1.838 7.065 1.00 0.00 H new ATOM 0 HH TYR A 10 0.173 -3.984 7.469 1.00 0.00 H new ATOM 180 N TRP A 11 -1.415 -1.808 1.564 1.00 0.00 N ATOM 181 CA TRP A 11 -0.385 -2.758 1.170 1.00 0.00 C ATOM 182 C TRP A 11 0.421 -2.235 -0.011 1.00 0.00 C ATOM 183 O TRP A 11 1.605 -2.539 -0.143 1.00 0.00 O ATOM 184 CB TRP A 11 -0.973 -4.146 0.877 1.00 0.00 C ATOM 185 CG TRP A 11 -1.914 -4.222 -0.287 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.270 -4.075 -0.254 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.573 -4.509 -1.647 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.792 -4.243 -1.513 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.770 -4.507 -2.386 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.371 -4.759 -2.314 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.798 -4.749 -3.756 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.401 -4.999 -3.673 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.607 -4.993 -4.381 1.00 0.00 C ATOM 0 H TRP A 11 -2.366 -2.063 1.296 1.00 0.00 H new ATOM 0 HA TRP A 11 0.296 -2.870 2.014 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.150 -4.839 0.701 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.497 -4.493 1.767 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.848 -3.858 0.632 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.780 -4.181 -1.758 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.565 -4.764 -1.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.728 -4.744 -4.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.522 -5.195 -4.198 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.597 -5.185 -5.444 1.00 0.00 H new ATOM 204 N LEU A 12 -0.211 -1.413 -0.839 1.00 0.00 N ATOM 205 CA LEU A 12 0.451 -0.831 -1.995 1.00 0.00 C ATOM 206 C LEU A 12 1.606 0.075 -1.585 1.00 0.00 C ATOM 207 O LEU A 12 2.568 0.225 -2.328 1.00 0.00 O ATOM 208 CB LEU A 12 -0.555 -0.050 -2.835 1.00 0.00 C ATOM 209 CG LEU A 12 -1.563 -0.913 -3.589 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.695 -0.058 -4.139 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.874 -1.659 -4.719 1.00 0.00 C ATOM 0 H LEU A 12 -1.186 -1.134 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 12 0.864 -1.647 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.099 0.634 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.010 0.561 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.984 -1.638 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.403 -0.692 -4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.205 0.443 -3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.289 0.688 -4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.604 -2.271 -5.249 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.430 -0.943 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.093 -2.299 -4.309 1.00 0.00 H new ATOM 223 N THR A 13 1.489 0.705 -0.426 1.00 0.00 N ATOM 224 CA THR A 13 2.569 1.533 0.101 1.00 0.00 C ATOM 225 C THR A 13 3.494 0.753 1.047 1.00 0.00 C ATOM 226 O THR A 13 4.682 1.052 1.158 1.00 0.00 O ATOM 227 CB THR A 13 2.014 2.774 0.829 1.00 0.00 C ATOM 228 OG1 THR A 13 0.980 2.388 1.746 1.00 0.00 O ATOM 229 CG2 THR A 13 1.463 3.787 -0.164 1.00 0.00 C ATOM 0 H THR A 13 0.661 0.661 0.168 1.00 0.00 H new ATOM 0 HA THR A 13 3.158 1.853 -0.759 1.00 0.00 H new ATOM 0 HB THR A 13 2.833 3.237 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.170 2.153 1.246 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.078 4.653 0.375 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.258 4.104 -0.839 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.658 3.331 -0.740 1.00 0.00 H new ATOM 237 N ASN A 14 2.948 -0.259 1.713 1.00 0.00 N ATOM 238 CA ASN A 14 3.652 -0.936 2.809 1.00 0.00 C ATOM 239 C ASN A 14 4.536 -2.087 2.345 1.00 0.00 C ATOM 240 O ASN A 14 5.606 -2.314 2.912 1.00 0.00 O ATOM 241 CB ASN A 14 2.648 -1.455 3.825 1.00 0.00 C ATOM 242 CG ASN A 14 2.348 -0.446 4.917 1.00 0.00 C ATOM 243 OD1 ASN A 14 2.999 -0.438 5.962 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.373 0.415 4.682 1.00 0.00 N ATOM 0 H ASN A 14 2.019 -0.633 1.517 1.00 0.00 H new ATOM 0 HA ASN A 14 4.309 -0.191 3.258 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.722 -1.717 3.314 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.033 -2.369 4.276 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.136 1.120 5.380 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.858 0.374 3.803 1.00 0.00 H new