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= -0.31 X(o=-0.31,f=-0.0081) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 136:sc= 0.256 USER MOD Single : A 14 ASN : amide:sc= -0.937 K(o=-0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.505 -1.866 1.962 1.00 0.00 N ATOM 47 CA LEU A 3 11.824 -0.678 2.459 1.00 0.00 C ATOM 48 C LEU A 3 10.787 -0.157 1.471 1.00 0.00 C ATOM 49 O LEU A 3 9.587 -0.262 1.709 1.00 0.00 O ATOM 50 CB LEU A 3 12.833 0.425 2.792 1.00 0.00 C ATOM 51 CG LEU A 3 12.218 1.766 3.202 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.286 1.589 4.389 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.308 2.777 3.522 1.00 0.00 C ATOM 0 HA LEU A 3 11.299 -0.969 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.476 0.076 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.471 0.586 1.923 1.00 0.00 H new ATOM 0 HG LEU A 3 11.633 2.145 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.860 2.554 4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.484 0.901 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.845 1.185 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.852 3.724 3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.921 2.404 4.342 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.933 2.929 2.642 1.00 0.00 H new ATOM 65 N ILE A 4 11.259 0.387 0.363 1.00 0.00 N ATOM 66 CA ILE A 4 10.395 1.038 -0.625 1.00 0.00 C ATOM 67 C ILE A 4 9.294 0.107 -1.130 1.00 0.00 C ATOM 68 O ILE A 4 8.160 0.530 -1.365 1.00 0.00 O ATOM 69 CB ILE A 4 11.234 1.570 -1.804 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.020 2.804 -1.359 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.366 1.894 -3.012 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.151 4.003 -1.028 1.00 0.00 C ATOM 0 H ILE A 4 12.249 0.394 0.117 1.00 0.00 H new ATOM 0 HA ILE A 4 9.906 1.876 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 4 11.930 0.788 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.615 2.547 -0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.719 3.081 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.994 2.266 -3.822 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.847 0.993 -3.340 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.635 2.655 -2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.783 4.837 -0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.575 4.289 -1.908 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.470 3.746 -0.217 1.00 0.00 H new ATOM 84 N HIS A 5 9.619 -1.170 -1.248 1.00 0.00 N ATOM 85 CA HIS A 5 8.672 -2.156 -1.755 1.00 0.00 C ATOM 86 C HIS A 5 7.578 -2.409 -0.726 1.00 0.00 C ATOM 87 O HIS A 5 6.476 -2.840 -1.061 1.00 0.00 O ATOM 88 CB HIS A 5 9.391 -3.461 -2.108 1.00 0.00 C ATOM 89 CG HIS A 5 10.488 -3.273 -3.109 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.404 -3.690 -4.415 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.700 -2.687 -2.979 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.516 -3.367 -5.047 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.320 -2.757 -4.197 1.00 0.00 N ATOM 0 H HIS A 5 10.532 -1.551 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 5 8.213 -1.764 -2.663 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.807 -3.897 -1.200 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.666 -4.174 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 5 12.104 -2.245 -2.080 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.732 -3.568 -6.086 1.00 0.00 H new ATOM 0 HE2 HIS A 5 13.250 -2.397 -4.412 1.00 0.00 H new ATOM 102 N ALA A 6 7.890 -2.109 0.524 1.00 0.00 N ATOM 103 CA ALA A 6 6.937 -2.236 1.608 1.00 0.00 C ATOM 104 C ALA A 6 6.175 -0.935 1.766 1.00 0.00 C ATOM 105 O ALA A 6 4.984 -0.924 2.077 1.00 0.00 O ATOM 106 CB ALA A 6 7.666 -2.582 2.893 1.00 0.00 C ATOM 0 H ALA A 6 8.808 -1.772 0.813 1.00 0.00 H new ATOM 0 HA ALA A 6 6.230 -3.034 1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.946 -2.677 3.706 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.197 -3.525 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.379 -1.793 3.130 1.00 0.00 H new ATOM 112 N VAL A 7 6.898 0.155 1.546 1.00 0.00 N ATOM 113 CA VAL A 7 6.350 1.502 1.580 1.00 0.00 C ATOM 114 C VAL A 7 5.207 1.663 0.596 1.00 0.00 C ATOM 115 O VAL A 7 4.101 2.047 0.964 1.00 0.00 O ATOM 116 CB VAL A 7 7.449 2.532 1.247 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.862 3.880 0.852 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.393 2.681 2.422 1.00 0.00 C ATOM 0 H VAL A 7 7.896 0.127 1.336 1.00 0.00 H new ATOM 0 HA VAL A 7 5.970 1.675 2.587 1.00 0.00 H new ATOM 0 HB VAL A 7 8.007 2.161 0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.670 4.576 0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.231 3.758 -0.028 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.265 4.272 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.166 3.410 2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.836 3.021 3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.858 1.719 2.640 1.00 0.00 H new ATOM 128 N ARG A 8 5.482 1.363 -0.658 1.00 0.00 N ATOM 129 CA ARG A 8 4.514 1.560 -1.718 1.00 0.00 C ATOM 130 C ARG A 8 3.314 0.643 -1.537 1.00 0.00 C ATOM 131 O ARG A 8 2.174 1.049 -1.754 1.00 0.00 O ATOM 132 CB ARG A 8 5.186 1.339 -3.062 1.00 0.00 C ATOM 133 CG ARG A 8 6.300 2.336 -3.320 1.00 0.00 C ATOM 134 CD ARG A 8 6.964 2.096 -4.663 1.00 0.00 C ATOM 135 NE ARG A 8 6.040 2.306 -5.775 1.00 0.00 N ATOM 136 CZ ARG A 8 6.057 3.382 -6.561 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.930 4.361 -6.337 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.195 3.483 -7.565 1.00 0.00 N ATOM 0 H ARG A 8 6.374 0.979 -0.969 1.00 0.00 H new ATOM 0 HA ARG A 8 4.142 2.584 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.590 0.328 -3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.442 1.416 -3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.898 3.348 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.045 2.264 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.818 2.765 -4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.350 1.077 -4.700 1.00 0.00 H new ATOM 0 HE ARG A 8 5.341 1.587 -5.961 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.589 4.289 -5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.940 5.183 -6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.520 2.737 -7.735 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.207 4.306 -8.167 1.00 0.00 H new ATOM 152 N GLY A 9 3.571 -0.575 -1.087 1.00 0.00 N ATOM 153 CA GLY A 9 2.490 -1.495 -0.792 1.00 0.00 C ATOM 154 C GLY A 9 1.773 -1.124 0.488 1.00 0.00 C ATOM 155 O GLY A 9 0.821 -1.781 0.895 1.00 0.00 O ATOM 0 H GLY A 9 4.507 -0.944 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.780 -1.499 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.886 -2.507 -0.707 1.00 0.00 H new ATOM 159 N TYR A 10 2.264 -0.087 1.143 1.00 0.00 N ATOM 160 CA TYR A 10 1.621 0.460 2.312 1.00 0.00 C ATOM 161 C TYR A 10 0.649 1.573 1.915 1.00 0.00 C ATOM 162 O TYR A 10 -0.557 1.438 2.098 1.00 0.00 O ATOM 163 CB TYR A 10 2.690 0.958 3.295 1.00 0.00 C ATOM 164 CG TYR A 10 2.242 2.064 4.214 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.841 3.309 4.137 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.232 1.874 5.144 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.448 4.341 4.961 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.828 2.899 5.974 1.00 0.00 C ATOM 169 CZ TYR A 10 1.439 4.134 5.880 1.00 0.00 C ATOM 170 OH TYR A 10 1.036 5.164 6.704 1.00 0.00 O ATOM 0 H TYR A 10 3.121 0.396 0.875 1.00 0.00 H new ATOM 0 HA TYR A 10 1.037 -0.315 2.808 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.026 0.116 3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.552 1.305 2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.630 3.475 3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.754 0.909 5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.927 5.306 4.888 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.039 2.737 6.693 1.00 0.00 H new ATOM 0 HH TYR A 10 0.316 4.851 7.290 1.00 0.00 H new ATOM 180 N TRP A 11 1.162 2.653 1.326 1.00 0.00 N ATOM 181 CA TRP A 11 0.337 3.837 1.095 1.00 0.00 C ATOM 182 C TRP A 11 -0.577 3.697 -0.120 1.00 0.00 C ATOM 183 O TRP A 11 -1.644 4.306 -0.156 1.00 0.00 O ATOM 184 CB TRP A 11 1.182 5.118 1.007 1.00 0.00 C ATOM 185 CG TRP A 11 2.188 5.169 -0.106 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.447 4.649 -0.105 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.029 5.828 -1.367 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.077 4.932 -1.292 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.227 5.656 -2.082 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.987 6.541 -1.960 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.414 6.174 -3.360 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.173 7.058 -3.228 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.379 6.873 -3.916 1.00 0.00 C ATOM 0 H TRP A 11 2.127 2.733 1.005 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.310 3.923 1.968 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.508 5.967 0.899 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.709 5.247 1.952 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.886 4.094 0.711 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.024 4.649 -1.543 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.053 6.686 -1.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.342 6.029 -3.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.375 7.614 -3.697 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.493 7.291 -4.905 1.00 0.00 H new ATOM 204 N LEU A 12 -0.205 2.872 -1.088 1.00 0.00 N ATOM 205 CA LEU A 12 -1.049 2.666 -2.260 1.00 0.00 C ATOM 206 C LEU A 12 -2.200 1.774 -1.859 1.00 0.00 C ATOM 207 O LEU A 12 -3.334 1.924 -2.310 1.00 0.00 O ATOM 208 CB LEU A 12 -0.254 2.023 -3.398 1.00 0.00 C ATOM 209 CG LEU A 12 0.870 2.883 -3.966 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.691 2.096 -4.972 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.294 4.127 -4.609 1.00 0.00 C ATOM 0 H LEU A 12 0.665 2.339 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.420 3.626 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.172 1.086 -3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.942 1.772 -4.205 1.00 0.00 H new ATOM 0 HG LEU A 12 1.528 3.181 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.488 2.728 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.127 1.224 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.049 1.770 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.103 4.736 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.381 3.840 -5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.255 4.701 -3.863 1.00 0.00 H new ATOM 223 N THR A 13 -1.878 0.880 -0.956 1.00 0.00 N ATOM 224 CA THR A 13 -2.795 -0.081 -0.439 1.00 0.00 C ATOM 225 C THR A 13 -3.622 0.514 0.710 1.00 0.00 C ATOM 226 O THR A 13 -4.532 -0.119 1.241 1.00 0.00 O ATOM 227 CB THR A 13 -1.955 -1.278 0.011 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.257 -1.807 -1.122 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.789 -2.347 0.636 1.00 0.00 C ATOM 0 H THR A 13 -0.943 0.807 -0.556 1.00 0.00 H new ATOM 0 HA THR A 13 -3.520 -0.391 -1.192 1.00 0.00 H new ATOM 0 HB THR A 13 -1.251 -0.934 0.768 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.330 -2.004 -0.872 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.150 -3.176 0.940 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.301 -1.945 1.510 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.526 -2.702 -0.085 1.00 0.00 H new ATOM 237 N ASN A 14 -3.298 1.740 1.096 1.00 0.00 N ATOM 238 CA ASN A 14 -4.088 2.459 2.091 1.00 0.00 C ATOM 239 C ASN A 14 -4.998 3.497 1.440 1.00 0.00 C ATOM 240 O ASN A 14 -6.132 3.696 1.876 1.00 0.00 O ATOM 241 CB ASN A 14 -3.192 3.146 3.116 1.00 0.00 C ATOM 242 CG ASN A 14 -2.787 2.248 4.276 1.00 0.00 C ATOM 243 OD1 ASN A 14 -2.587 2.720 5.395 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.650 0.958 4.021 1.00 0.00 N ATOM 0 H ASN A 14 -2.496 2.258 0.738 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.706 1.718 2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.293 3.506 2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.710 4.021 3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.370 0.318 4.764 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.824 0.603 3.081 1.00 0.00 H new