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= -0.146 X(o=-0.15,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 158:sc= 1.13 USER MOD Single : A 14 ASN : amide:sc= 0.295 X(o=0.29,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.566 -1.743 1.896 1.00 0.00 N ATOM 47 CA LEU A 3 11.810 -0.626 2.429 1.00 0.00 C ATOM 48 C LEU A 3 10.756 -0.143 1.444 1.00 0.00 C ATOM 49 O LEU A 3 9.561 -0.272 1.685 1.00 0.00 O ATOM 50 CB LEU A 3 12.749 0.524 2.796 1.00 0.00 C ATOM 51 CG LEU A 3 12.062 1.804 3.275 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.151 1.510 4.454 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.096 2.853 3.648 1.00 0.00 C ATOM 0 HA LEU A 3 11.298 -0.973 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.427 0.182 3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.360 0.764 1.926 1.00 0.00 H new ATOM 0 HG LEU A 3 11.453 2.195 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.671 2.432 4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.389 0.790 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.739 1.096 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.591 3.758 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.730 2.470 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.710 3.085 2.777 1.00 0.00 H new ATOM 65 N ILE A 4 11.217 0.391 0.331 1.00 0.00 N ATOM 66 CA ILE A 4 10.353 1.048 -0.647 1.00 0.00 C ATOM 67 C ILE A 4 9.231 0.141 -1.156 1.00 0.00 C ATOM 68 O ILE A 4 8.121 0.604 -1.416 1.00 0.00 O ATOM 69 CB ILE A 4 11.198 1.579 -1.816 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.055 2.748 -1.322 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.326 1.994 -2.995 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.252 3.966 -0.915 1.00 0.00 C ATOM 0 H ILE A 4 12.204 0.385 0.072 1.00 0.00 H new ATOM 0 HA ILE A 4 9.866 1.881 -0.140 1.00 0.00 H new ATOM 0 HB ILE A 4 11.848 0.781 -2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.650 2.416 -0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.754 3.032 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.958 2.364 -3.802 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.755 1.134 -3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.640 2.781 -2.681 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.928 4.751 -0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.677 4.325 -1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.572 3.700 -0.106 1.00 0.00 H new ATOM 84 N HIS A 5 9.501 -1.150 -1.255 1.00 0.00 N ATOM 85 CA HIS A 5 8.505 -2.090 -1.772 1.00 0.00 C ATOM 86 C HIS A 5 7.430 -2.345 -0.727 1.00 0.00 C ATOM 87 O HIS A 5 6.299 -2.705 -1.052 1.00 0.00 O ATOM 88 CB HIS A 5 9.159 -3.405 -2.193 1.00 0.00 C ATOM 89 CG HIS A 5 10.205 -3.224 -3.241 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.037 -3.585 -4.559 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.441 -2.694 -3.153 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.129 -3.281 -5.234 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.998 -2.741 -4.403 1.00 0.00 N ATOM 0 H HIS A 5 10.390 -1.573 -0.989 1.00 0.00 H new ATOM 0 HA HIS A 5 8.042 -1.645 -2.653 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.606 -3.879 -1.319 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.392 -4.083 -2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.907 -2.304 -2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.285 -3.447 -6.290 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.931 -2.412 -4.650 1.00 0.00 H new ATOM 102 N ALA A 6 7.793 -2.127 0.524 1.00 0.00 N ATOM 103 CA ALA A 6 6.867 -2.259 1.627 1.00 0.00 C ATOM 104 C ALA A 6 6.141 -0.943 1.816 1.00 0.00 C ATOM 105 O ALA A 6 4.966 -0.903 2.178 1.00 0.00 O ATOM 106 CB ALA A 6 7.621 -2.641 2.888 1.00 0.00 C ATOM 0 H ALA A 6 8.736 -1.854 0.800 1.00 0.00 H new ATOM 0 HA ALA A 6 6.140 -3.042 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.919 -2.739 3.716 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.133 -3.590 2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.353 -1.868 3.123 1.00 0.00 H new ATOM 112 N VAL A 7 6.873 0.131 1.551 1.00 0.00 N ATOM 113 CA VAL A 7 6.344 1.480 1.602 1.00 0.00 C ATOM 114 C VAL A 7 5.205 1.659 0.617 1.00 0.00 C ATOM 115 O VAL A 7 4.096 2.023 0.994 1.00 0.00 O ATOM 116 CB VAL A 7 7.449 2.510 1.286 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.866 3.870 0.924 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.397 2.632 2.460 1.00 0.00 C ATOM 0 H VAL A 7 7.859 0.086 1.293 1.00 0.00 H new ATOM 0 HA VAL A 7 5.969 1.645 2.612 1.00 0.00 H new ATOM 0 HB VAL A 7 8.002 2.152 0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.676 4.567 0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.229 3.771 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.276 4.247 1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.173 3.361 2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.845 2.959 3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.857 1.664 2.659 1.00 0.00 H new ATOM 128 N ARG A 8 5.483 1.397 -0.647 1.00 0.00 N ATOM 129 CA ARG A 8 4.500 1.600 -1.693 1.00 0.00 C ATOM 130 C ARG A 8 3.338 0.633 -1.527 1.00 0.00 C ATOM 131 O ARG A 8 2.189 0.984 -1.776 1.00 0.00 O ATOM 132 CB ARG A 8 5.156 1.454 -3.059 1.00 0.00 C ATOM 133 CG ARG A 8 6.273 2.455 -3.288 1.00 0.00 C ATOM 134 CD ARG A 8 6.903 2.275 -4.659 1.00 0.00 C ATOM 135 NE ARG A 8 7.287 0.887 -4.922 1.00 0.00 N ATOM 136 CZ ARG A 8 8.189 0.518 -5.833 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.885 1.433 -6.498 1.00 0.00 N ATOM 138 NH2 ARG A 8 8.394 -0.772 -6.068 1.00 0.00 N ATOM 0 H ARG A 8 6.382 1.043 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 8 4.100 2.611 -1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.554 0.444 -3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.400 1.577 -3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.881 3.468 -3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.034 2.336 -2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.201 2.605 -5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.783 2.913 -4.737 1.00 0.00 H new ATOM 0 HE ARG A 8 6.836 0.155 -4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.731 2.424 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.573 1.144 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.863 -1.475 -5.553 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.082 -1.061 -6.763 1.00 0.00 H new ATOM 152 N GLY A 9 3.640 -0.567 -1.052 1.00 0.00 N ATOM 153 CA GLY A 9 2.595 -1.527 -0.754 1.00 0.00 C ATOM 154 C GLY A 9 1.856 -1.174 0.521 1.00 0.00 C ATOM 155 O GLY A 9 0.907 -1.853 0.908 1.00 0.00 O ATOM 0 H GLY A 9 4.589 -0.893 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.890 -1.567 -1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.031 -2.521 -0.658 1.00 0.00 H new ATOM 159 N TYR A 10 2.317 -0.128 1.186 1.00 0.00 N ATOM 160 CA TYR A 10 1.655 0.403 2.355 1.00 0.00 C ATOM 161 C TYR A 10 0.675 1.516 1.972 1.00 0.00 C ATOM 162 O TYR A 10 -0.526 1.400 2.217 1.00 0.00 O ATOM 163 CB TYR A 10 2.716 0.898 3.345 1.00 0.00 C ATOM 164 CG TYR A 10 2.260 1.984 4.281 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.857 3.231 4.227 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.256 1.770 5.211 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.466 4.244 5.072 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.854 2.779 6.063 1.00 0.00 C ATOM 169 CZ TYR A 10 1.465 4.015 5.992 1.00 0.00 C ATOM 170 OH TYR A 10 1.068 5.026 6.839 1.00 0.00 O ATOM 0 H TYR A 10 3.165 0.375 0.925 1.00 0.00 H new ATOM 0 HA TYR A 10 1.067 -0.382 2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.061 0.051 3.938 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.574 1.263 2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.643 3.412 3.509 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.782 0.802 5.270 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.940 5.213 5.015 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.066 2.603 6.781 1.00 0.00 H new ATOM 0 HH TYR A 10 0.352 4.700 7.424 1.00 0.00 H new ATOM 180 N TRP A 11 1.179 2.586 1.352 1.00 0.00 N ATOM 181 CA TRP A 11 0.351 3.766 1.109 1.00 0.00 C ATOM 182 C TRP A 11 -0.547 3.624 -0.124 1.00 0.00 C ATOM 183 O TRP A 11 -1.628 4.213 -0.170 1.00 0.00 O ATOM 184 CB TRP A 11 1.196 5.050 1.039 1.00 0.00 C ATOM 185 CG TRP A 11 2.201 5.120 -0.073 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.466 4.613 -0.078 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.033 5.787 -1.324 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.090 4.910 -1.266 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.229 5.630 -2.048 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.980 6.493 -1.907 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.403 6.159 -3.321 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.153 7.020 -3.173 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.358 6.851 -3.868 1.00 0.00 C ATOM 0 H TRP A 11 2.139 2.659 1.015 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.314 3.848 1.969 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.521 5.900 0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.724 5.165 1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.913 4.058 0.734 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.039 4.638 -1.522 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.047 6.625 -1.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.330 6.028 -3.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.347 7.571 -3.634 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.464 7.276 -4.855 1.00 0.00 H new ATOM 204 N LEU A 12 -0.144 2.816 -1.101 1.00 0.00 N ATOM 205 CA LEU A 12 -0.956 2.623 -2.297 1.00 0.00 C ATOM 206 C LEU A 12 -2.090 1.689 -1.968 1.00 0.00 C ATOM 207 O LEU A 12 -3.134 1.693 -2.611 1.00 0.00 O ATOM 208 CB LEU A 12 -0.124 2.034 -3.435 1.00 0.00 C ATOM 209 CG LEU A 12 0.942 2.961 -4.003 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.790 2.231 -5.030 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.285 4.177 -4.619 1.00 0.00 C ATOM 0 H LEU A 12 0.730 2.290 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.341 3.590 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.360 1.125 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.796 1.741 -4.242 1.00 0.00 H new ATOM 0 HG LEU A 12 1.597 3.286 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.547 2.909 -5.425 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.278 1.378 -4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.155 1.882 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.051 4.838 -5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.384 3.863 -5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.286 4.707 -3.857 1.00 0.00 H new ATOM 223 N THR A 13 -1.846 0.899 -0.949 1.00 0.00 N ATOM 224 CA THR A 13 -2.773 -0.060 -0.444 1.00 0.00 C ATOM 225 C THR A 13 -3.661 0.572 0.635 1.00 0.00 C ATOM 226 O THR A 13 -4.611 -0.036 1.127 1.00 0.00 O ATOM 227 CB THR A 13 -1.937 -1.200 0.135 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.020 -1.672 -0.861 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.787 -2.333 0.601 1.00 0.00 C ATOM 0 H THR A 13 -0.963 0.915 -0.438 1.00 0.00 H new ATOM 0 HA THR A 13 -3.438 -0.424 -1.227 1.00 0.00 H new ATOM 0 HB THR A 13 -1.396 -0.812 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.270 -2.129 -0.425 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.152 -3.122 1.005 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.468 -1.982 1.376 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.363 -2.725 -0.237 1.00 0.00 H new ATOM 237 N ASN A 14 -3.348 1.811 0.977 1.00 0.00 N ATOM 238 CA ASN A 14 -4.043 2.517 2.042 1.00 0.00 C ATOM 239 C ASN A 14 -5.076 3.496 1.500 1.00 0.00 C ATOM 240 O ASN A 14 -6.197 3.565 2.001 1.00 0.00 O ATOM 241 CB ASN A 14 -3.039 3.278 2.877 1.00 0.00 C ATOM 242 CG ASN A 14 -3.071 2.877 4.336 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.824 3.435 5.135 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.249 1.903 4.692 1.00 0.00 N ATOM 0 H ASN A 14 -2.610 2.353 0.528 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.565 1.773 2.645 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.038 3.108 2.479 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.238 4.346 2.793 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.222 1.587 5.661 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.642 1.468 3.997 1.00 0.00 H new