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= -0.238 X(o=-0.24,f=-0.0016) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.947 K(o=0.95,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.546 -1.747 2.177 1.00 0.00 N ATOM 47 CA LEU A 3 11.874 -0.524 2.583 1.00 0.00 C ATOM 48 C LEU A 3 10.837 -0.085 1.558 1.00 0.00 C ATOM 49 O LEU A 3 9.638 -0.175 1.801 1.00 0.00 O ATOM 50 CB LEU A 3 12.885 0.599 2.824 1.00 0.00 C ATOM 51 CG LEU A 3 12.267 1.953 3.178 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.356 1.820 4.387 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.354 2.985 3.435 1.00 0.00 C ATOM 0 HA LEU A 3 11.354 -0.736 3.517 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.555 0.299 3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.496 0.717 1.929 1.00 0.00 H new ATOM 0 HG LEU A 3 11.668 2.292 2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.924 2.792 4.626 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.557 1.113 4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.932 1.460 5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.896 3.942 3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.980 2.655 4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.966 3.099 2.540 1.00 0.00 H new ATOM 65 N ILE A 4 11.312 0.362 0.412 1.00 0.00 N ATOM 66 CA ILE A 4 10.457 0.941 -0.623 1.00 0.00 C ATOM 67 C ILE A 4 9.381 -0.033 -1.098 1.00 0.00 C ATOM 68 O ILE A 4 8.249 0.365 -1.382 1.00 0.00 O ATOM 69 CB ILE A 4 11.313 1.413 -1.812 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.133 2.635 -1.399 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.458 1.717 -3.035 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.295 3.852 -1.070 1.00 0.00 C ATOM 0 H ILE A 4 12.301 0.337 0.165 1.00 0.00 H new ATOM 0 HA ILE A 4 9.944 1.796 -0.182 1.00 0.00 H new ATOM 0 HB ILE A 4 11.990 0.606 -2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.739 2.377 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.822 2.887 -2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.098 2.047 -3.853 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.920 0.818 -3.335 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.744 2.504 -2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.948 4.677 -0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.709 4.137 -1.944 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.624 3.619 -0.243 1.00 0.00 H new ATOM 84 N HIS A 5 9.721 -1.311 -1.133 1.00 0.00 N ATOM 85 CA HIS A 5 8.792 -2.332 -1.615 1.00 0.00 C ATOM 86 C HIS A 5 7.697 -2.564 -0.586 1.00 0.00 C ATOM 87 O HIS A 5 6.627 -3.089 -0.895 1.00 0.00 O ATOM 88 CB HIS A 5 9.533 -3.638 -1.920 1.00 0.00 C ATOM 89 CG HIS A 5 10.627 -3.468 -2.926 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.554 -3.927 -4.222 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.829 -2.860 -2.812 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.666 -3.606 -4.862 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.455 -2.959 -4.026 1.00 0.00 N ATOM 0 H HIS A 5 10.628 -1.670 -0.836 1.00 0.00 H new ATOM 0 HA HIS A 5 8.335 -1.981 -2.540 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.955 -4.034 -0.996 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.820 -4.376 -2.288 1.00 0.00 H new ATOM 0 HD2 HIS A 5 12.223 -2.384 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.890 -3.835 -5.893 1.00 0.00 H new ATOM 0 HE2 HIS A 5 13.381 -2.592 -4.248 1.00 0.00 H new ATOM 102 N ALA A 6 7.980 -2.151 0.638 1.00 0.00 N ATOM 103 CA ALA A 6 7.016 -2.195 1.714 1.00 0.00 C ATOM 104 C ALA A 6 6.250 -0.884 1.748 1.00 0.00 C ATOM 105 O ALA A 6 5.048 -0.852 2.001 1.00 0.00 O ATOM 106 CB ALA A 6 7.732 -2.430 3.032 1.00 0.00 C ATOM 0 H ALA A 6 8.889 -1.775 0.910 1.00 0.00 H new ATOM 0 HA ALA A 6 6.314 -3.013 1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.003 -2.463 3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.270 -3.377 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.438 -1.619 3.212 1.00 0.00 H new ATOM 112 N VAL A 7 6.975 0.194 1.482 1.00 0.00 N ATOM 113 CA VAL A 7 6.419 1.536 1.440 1.00 0.00 C ATOM 114 C VAL A 7 5.291 1.647 0.433 1.00 0.00 C ATOM 115 O VAL A 7 4.167 1.995 0.780 1.00 0.00 O ATOM 116 CB VAL A 7 7.508 2.571 1.085 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.903 3.882 0.595 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.408 2.808 2.279 1.00 0.00 C ATOM 0 H VAL A 7 7.976 0.159 1.288 1.00 0.00 H new ATOM 0 HA VAL A 7 6.024 1.743 2.434 1.00 0.00 H new ATOM 0 HB VAL A 7 8.103 2.165 0.267 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.702 4.584 0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.304 3.696 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.270 4.305 1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.173 3.540 2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.815 3.184 3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.885 1.871 2.567 1.00 0.00 H new ATOM 128 N ARG A 8 5.602 1.342 -0.812 1.00 0.00 N ATOM 129 CA ARG A 8 4.665 1.543 -1.898 1.00 0.00 C ATOM 130 C ARG A 8 3.404 0.714 -1.709 1.00 0.00 C ATOM 131 O ARG A 8 2.299 1.211 -1.900 1.00 0.00 O ATOM 132 CB ARG A 8 5.347 1.231 -3.222 1.00 0.00 C ATOM 133 CG ARG A 8 6.473 2.201 -3.539 1.00 0.00 C ATOM 134 CD ARG A 8 7.144 1.865 -4.861 1.00 0.00 C ATOM 135 NE ARG A 8 6.220 1.978 -5.989 1.00 0.00 N ATOM 136 CZ ARG A 8 6.107 1.069 -6.958 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.862 -0.022 -6.949 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.237 1.256 -7.943 1.00 0.00 N ATOM 0 H ARG A 8 6.501 0.952 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 8 4.353 2.587 -1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.744 0.216 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.609 1.262 -4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.079 3.217 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.212 2.176 -2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.991 2.533 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.542 0.851 -4.818 1.00 0.00 H new ATOM 0 HE ARG A 8 5.624 2.805 -6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.535 -0.170 -6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.769 -0.712 -7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.656 2.094 -7.958 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.150 0.561 -8.685 1.00 0.00 H new ATOM 152 N GLY A 9 3.567 -0.528 -1.285 1.00 0.00 N ATOM 153 CA GLY A 9 2.414 -1.376 -1.033 1.00 0.00 C ATOM 154 C GLY A 9 1.668 -0.969 0.221 1.00 0.00 C ATOM 155 O GLY A 9 0.550 -1.418 0.463 1.00 0.00 O ATOM 0 H GLY A 9 4.471 -0.966 -1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.738 -1.330 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.740 -2.412 -0.940 1.00 0.00 H new ATOM 159 N TYR A 10 2.288 -0.108 1.010 1.00 0.00 N ATOM 160 CA TYR A 10 1.701 0.375 2.244 1.00 0.00 C ATOM 161 C TYR A 10 0.688 1.487 1.968 1.00 0.00 C ATOM 162 O TYR A 10 -0.491 1.348 2.288 1.00 0.00 O ATOM 163 CB TYR A 10 2.821 0.847 3.184 1.00 0.00 C ATOM 164 CG TYR A 10 2.442 1.948 4.145 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.894 3.240 3.928 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.653 1.705 5.261 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.572 4.263 4.790 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.322 2.726 6.131 1.00 0.00 C ATOM 169 CZ TYR A 10 1.787 4.004 5.892 1.00 0.00 C ATOM 170 OH TYR A 10 1.465 5.026 6.754 1.00 0.00 O ATOM 0 H TYR A 10 3.212 0.275 0.811 1.00 0.00 H new ATOM 0 HA TYR A 10 1.156 -0.435 2.729 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.173 -0.009 3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.660 1.190 2.578 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.511 3.448 3.066 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.293 0.705 5.452 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.933 5.264 4.604 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.703 2.526 6.993 1.00 0.00 H new ATOM 0 HH TYR A 10 0.905 4.678 7.479 1.00 0.00 H new ATOM 180 N TRP A 11 1.134 2.577 1.352 1.00 0.00 N ATOM 181 CA TRP A 11 0.264 3.733 1.172 1.00 0.00 C ATOM 182 C TRP A 11 -0.681 3.559 -0.015 1.00 0.00 C ATOM 183 O TRP A 11 -1.836 3.978 0.051 1.00 0.00 O ATOM 184 CB TRP A 11 1.067 5.040 1.060 1.00 0.00 C ATOM 185 CG TRP A 11 2.018 5.121 -0.098 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.262 4.572 -0.179 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.815 5.835 -1.323 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.839 4.884 -1.384 1.00 0.00 N ATOM 189 CE2 TRP A 11 2.974 5.663 -2.102 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.766 6.599 -1.838 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.112 6.226 -3.367 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.905 7.163 -3.094 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.071 6.973 -3.845 1.00 0.00 C ATOM 0 H TRP A 11 2.076 2.684 0.975 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.353 3.803 2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.365 5.871 0.989 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.633 5.178 1.982 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.727 3.977 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.763 4.584 -1.694 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.138 6.747 -1.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.009 6.078 -3.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.102 7.759 -3.501 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.150 7.426 -4.822 1.00 0.00 H new ATOM 204 N LEU A 12 -0.214 2.911 -1.078 1.00 0.00 N ATOM 205 CA LEU A 12 -1.046 2.703 -2.261 1.00 0.00 C ATOM 206 C LEU A 12 -2.247 1.827 -1.945 1.00 0.00 C ATOM 207 O LEU A 12 -3.273 1.907 -2.613 1.00 0.00 O ATOM 208 CB LEU A 12 -0.229 2.072 -3.387 1.00 0.00 C ATOM 209 CG LEU A 12 0.871 2.962 -3.953 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.767 2.175 -4.896 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.264 4.153 -4.671 1.00 0.00 C ATOM 0 H LEU A 12 0.727 2.524 -1.146 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.408 3.679 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.222 1.151 -3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.905 1.794 -4.196 1.00 0.00 H new ATOM 0 HG LEU A 12 1.481 3.325 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.545 2.829 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.227 1.348 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.172 1.783 -5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.060 4.781 -5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.367 3.803 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.338 4.732 -3.971 1.00 0.00 H new ATOM 223 N THR A 13 -2.106 0.981 -0.938 1.00 0.00 N ATOM 224 CA THR A 13 -3.186 0.095 -0.527 1.00 0.00 C ATOM 225 C THR A 13 -4.044 0.734 0.572 1.00 0.00 C ATOM 226 O THR A 13 -5.156 0.284 0.849 1.00 0.00 O ATOM 227 CB THR A 13 -2.627 -1.255 -0.028 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.526 -2.321 -0.365 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.411 -1.241 1.478 1.00 0.00 C ATOM 0 H THR A 13 -1.252 0.888 -0.388 1.00 0.00 H new ATOM 0 HA THR A 13 -3.814 -0.079 -1.401 1.00 0.00 H new ATOM 0 HB THR A 13 -1.666 -1.414 -0.518 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.160 -3.172 -0.045 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.017 -2.206 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.701 -0.455 1.736 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.360 -1.052 1.980 1.00 0.00 H new ATOM 237 N ASN A 14 -3.525 1.789 1.186 1.00 0.00 N ATOM 238 CA ASN A 14 -4.163 2.376 2.361 1.00 0.00 C ATOM 239 C ASN A 14 -4.969 3.624 2.030 1.00 0.00 C ATOM 240 O ASN A 14 -6.148 3.709 2.365 1.00 0.00 O ATOM 241 CB ASN A 14 -3.118 2.728 3.411 1.00 0.00 C ATOM 242 CG ASN A 14 -3.076 1.736 4.556 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.823 1.853 5.527 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.189 0.761 4.460 1.00 0.00 N ATOM 0 H ASN A 14 -2.667 2.256 0.893 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.851 1.624 2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.136 2.772 2.939 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.327 3.722 3.806 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.106 0.072 5.207 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.587 0.698 3.639 1.00 0.00 H new