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=-0.00866 X(o=-0.0087,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -93:sc= 1.22 USER MOD Single : A 14 ASN : amide:sc= 1.04 K(o=1,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -12.870 2.617 2.267 1.00 0.00 N ATOM 47 CA LEU A 3 -12.321 1.391 2.843 1.00 0.00 C ATOM 48 C LEU A 3 -11.462 0.603 1.864 1.00 0.00 C ATOM 49 O LEU A 3 -10.277 0.386 2.111 1.00 0.00 O ATOM 50 CB LEU A 3 -13.428 0.495 3.353 1.00 0.00 C ATOM 51 CG LEU A 3 -13.190 -0.125 4.733 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.389 -0.954 5.156 1.00 0.00 C ATOM 53 CD2 LEU A 3 -11.932 -0.979 4.735 1.00 0.00 C ATOM 0 HA LEU A 3 -11.682 1.710 3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.352 1.072 3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.581 -0.310 2.634 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.054 0.685 5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.203 -1.387 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.273 -0.318 5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.553 -1.753 4.432 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.785 -1.408 5.726 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.036 -1.781 4.004 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.072 -0.361 4.476 1.00 0.00 H new ATOM 65 N ILE A 4 -12.063 0.162 0.771 1.00 0.00 N ATOM 66 CA ILE A 4 -11.352 -0.645 -0.217 1.00 0.00 C ATOM 67 C ILE A 4 -10.120 0.095 -0.727 1.00 0.00 C ATOM 68 O ILE A 4 -9.059 -0.495 -0.910 1.00 0.00 O ATOM 69 CB ILE A 4 -12.266 -1.034 -1.400 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.423 -1.905 -0.904 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.482 -1.763 -2.485 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.985 -3.189 -0.227 1.00 0.00 C ATOM 0 H ILE A 4 -13.040 0.347 0.542 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.036 -1.563 0.278 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.669 -0.119 -1.835 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.026 -1.326 -0.205 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.065 -2.153 -1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.152 -2.024 -3.304 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.688 -1.116 -2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.045 -2.671 -2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.863 -3.748 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.408 -3.792 -0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.368 -2.951 0.640 1.00 0.00 H new ATOM 84 N HIS A 5 -10.254 1.400 -0.897 1.00 0.00 N ATOM 85 CA HIS A 5 -9.147 2.220 -1.371 1.00 0.00 C ATOM 86 C HIS A 5 -8.122 2.429 -0.262 1.00 0.00 C ATOM 87 O HIS A 5 -6.949 2.688 -0.529 1.00 0.00 O ATOM 88 CB HIS A 5 -9.654 3.572 -1.881 1.00 0.00 C ATOM 89 CG HIS A 5 -10.480 3.481 -3.124 1.00 0.00 C ATOM 90 ND1 HIS A 5 -10.091 4.032 -4.321 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.691 2.917 -3.347 1.00 0.00 C ATOM 92 CE1 HIS A 5 -11.024 3.815 -5.226 1.00 0.00 C ATOM 93 NE2 HIS A 5 -12.005 3.139 -4.661 1.00 0.00 N ATOM 0 H HIS A 5 -11.115 1.915 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.667 1.695 -2.197 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.246 4.046 -1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.799 4.221 -2.072 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.296 2.391 -2.624 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.991 4.137 -6.256 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.859 2.832 -5.127 1.00 0.00 H new ATOM 102 N ALA A 6 -8.565 2.298 0.982 1.00 0.00 N ATOM 103 CA ALA A 6 -7.690 2.498 2.126 1.00 0.00 C ATOM 104 C ALA A 6 -6.821 1.276 2.346 1.00 0.00 C ATOM 105 O ALA A 6 -5.614 1.392 2.554 1.00 0.00 O ATOM 106 CB ALA A 6 -8.497 2.807 3.378 1.00 0.00 C ATOM 0 H ALA A 6 -9.526 2.054 1.223 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.046 3.352 1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.821 2.953 4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.080 3.714 3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.169 1.976 3.592 1.00 0.00 H new ATOM 112 N VAL A 7 -7.437 0.104 2.285 1.00 0.00 N ATOM 113 CA VAL A 7 -6.710 -1.140 2.451 1.00 0.00 C ATOM 114 C VAL A 7 -5.801 -1.394 1.248 1.00 0.00 C ATOM 115 O VAL A 7 -4.702 -1.923 1.401 1.00 0.00 O ATOM 116 CB VAL A 7 -7.658 -2.340 2.691 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.690 -2.461 1.583 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.869 -3.633 2.836 1.00 0.00 C ATOM 0 H VAL A 7 -8.438 -0.008 2.122 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.090 -1.040 3.342 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.192 -2.158 3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.340 -3.313 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.288 -1.551 1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.184 -2.606 0.629 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.557 -4.462 3.004 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.297 -3.814 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.187 -3.550 3.682 1.00 0.00 H new ATOM 128 N ARG A 8 -6.248 -0.998 0.055 1.00 0.00 N ATOM 129 CA ARG A 8 -5.404 -1.071 -1.129 1.00 0.00 C ATOM 130 C ARG A 8 -4.162 -0.214 -0.944 1.00 0.00 C ATOM 131 O ARG A 8 -3.041 -0.712 -1.034 1.00 0.00 O ATOM 132 CB ARG A 8 -6.170 -0.631 -2.377 1.00 0.00 C ATOM 133 CG ARG A 8 -6.718 -1.790 -3.196 1.00 0.00 C ATOM 134 CD ARG A 8 -7.681 -2.650 -2.397 1.00 0.00 C ATOM 135 NE ARG A 8 -8.257 -3.721 -3.206 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.124 -4.621 -2.747 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.490 -4.608 -1.470 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.626 -5.536 -3.567 1.00 0.00 N ATOM 0 H ARG A 8 -7.183 -0.627 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.100 -2.109 -1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.996 0.014 -2.077 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.511 -0.033 -3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.227 -1.401 -4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.891 -2.406 -3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.159 -3.081 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.481 -2.025 -2.000 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.977 -3.783 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.106 -3.906 -0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.155 -5.300 -1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.347 -5.549 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.290 -6.226 -3.216 1.00 0.00 H new ATOM 152 N GLY A 9 -4.370 1.064 -0.653 1.00 0.00 N ATOM 153 CA GLY A 9 -3.259 1.967 -0.414 1.00 0.00 C ATOM 154 C GLY A 9 -2.359 1.478 0.704 1.00 0.00 C ATOM 155 O GLY A 9 -1.152 1.719 0.693 1.00 0.00 O ATOM 0 H GLY A 9 -5.292 1.493 -0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.676 2.074 -1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.643 2.956 -0.164 1.00 0.00 H new ATOM 159 N TYR A 10 -2.953 0.777 1.664 1.00 0.00 N ATOM 160 CA TYR A 10 -2.213 0.183 2.767 1.00 0.00 C ATOM 161 C TYR A 10 -1.091 -0.723 2.262 1.00 0.00 C ATOM 162 O TYR A 10 0.083 -0.406 2.434 1.00 0.00 O ATOM 163 CB TYR A 10 -3.167 -0.591 3.686 1.00 0.00 C ATOM 164 CG TYR A 10 -2.487 -1.581 4.610 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.629 -1.159 5.617 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.715 -2.945 4.471 1.00 0.00 C ATOM 167 CE1 TYR A 10 -1.014 -2.069 6.458 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.105 -3.859 5.308 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.256 -3.417 6.298 1.00 0.00 C ATOM 170 OH TYR A 10 -0.647 -4.327 7.134 1.00 0.00 O ATOM 0 H TYR A 10 -3.958 0.606 1.698 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.751 0.988 3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.728 0.123 4.289 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.890 -1.126 3.070 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.439 -0.104 5.746 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.380 -3.296 3.696 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.348 -1.726 7.236 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.293 -4.916 5.187 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.925 -5.234 6.888 1.00 0.00 H new ATOM 180 N TRP A 11 -1.431 -1.830 1.613 1.00 0.00 N ATOM 181 CA TRP A 11 -0.406 -2.785 1.207 1.00 0.00 C ATOM 182 C TRP A 11 0.458 -2.223 0.083 1.00 0.00 C ATOM 183 O TRP A 11 1.649 -2.520 0.001 1.00 0.00 O ATOM 184 CB TRP A 11 -1.007 -4.144 0.823 1.00 0.00 C ATOM 185 CG TRP A 11 -1.970 -4.128 -0.323 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.306 -3.878 -0.261 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.679 -4.423 -1.691 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.864 -3.982 -1.510 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.884 -4.318 -2.406 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.512 -4.759 -2.382 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.957 -4.538 -3.779 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.585 -4.981 -3.743 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.800 -4.871 -4.430 1.00 0.00 C ATOM 0 H TRP A 11 -2.386 -2.086 1.361 1.00 0.00 H new ATOM 0 HA TRP A 11 0.237 -2.953 2.071 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.192 -4.825 0.579 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.515 -4.555 1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.848 -3.633 0.640 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.848 -3.833 -1.735 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.430 -4.844 -1.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.893 -4.449 -4.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.310 -5.244 -4.287 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.825 -5.052 -5.494 1.00 0.00 H new ATOM 204 N LEU A 12 -0.131 -1.378 -0.752 1.00 0.00 N ATOM 205 CA LEU A 12 0.596 -0.745 -1.844 1.00 0.00 C ATOM 206 C LEU A 12 1.727 0.145 -1.334 1.00 0.00 C ATOM 207 O LEU A 12 2.735 0.314 -2.015 1.00 0.00 O ATOM 208 CB LEU A 12 -0.364 0.066 -2.708 1.00 0.00 C ATOM 209 CG LEU A 12 -1.364 -0.770 -3.506 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.413 0.122 -4.151 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.644 -1.584 -4.569 1.00 0.00 C ATOM 0 H LEU A 12 -1.115 -1.114 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 12 1.047 -1.535 -2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.915 0.754 -2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.217 0.673 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.864 -1.453 -2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.116 -0.492 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.950 0.670 -3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.926 0.828 -4.824 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.370 -2.174 -5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.120 -0.912 -5.249 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.075 -2.250 -4.092 1.00 0.00 H new ATOM 223 N THR A 13 1.558 0.713 -0.145 1.00 0.00 N ATOM 224 CA THR A 13 2.590 1.557 0.453 1.00 0.00 C ATOM 225 C THR A 13 3.548 0.738 1.317 1.00 0.00 C ATOM 226 O THR A 13 4.586 1.229 1.758 1.00 0.00 O ATOM 227 CB THR A 13 1.976 2.686 1.304 1.00 0.00 C ATOM 228 OG1 THR A 13 1.018 2.151 2.230 1.00 0.00 O ATOM 229 CG2 THR A 13 1.301 3.721 0.426 1.00 0.00 C ATOM 0 H THR A 13 0.718 0.606 0.424 1.00 0.00 H new ATOM 0 HA THR A 13 3.147 2.001 -0.372 1.00 0.00 H new ATOM 0 HB THR A 13 2.785 3.165 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.124 2.182 1.830 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.876 4.507 1.051 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.034 4.155 -0.254 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.507 3.247 -0.151 1.00 0.00 H new ATOM 237 N ASN A 14 3.192 -0.515 1.543 1.00 0.00 N ATOM 238 CA ASN A 14 3.955 -1.392 2.428 1.00 0.00 C ATOM 239 C ASN A 14 4.862 -2.332 1.649 1.00 0.00 C ATOM 240 O ASN A 14 5.844 -2.844 2.186 1.00 0.00 O ATOM 241 CB ASN A 14 2.999 -2.189 3.300 1.00 0.00 C ATOM 242 CG ASN A 14 2.660 -1.470 4.592 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.310 -1.676 5.616 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.654 -0.615 4.551 1.00 0.00 N ATOM 0 H ASN A 14 2.373 -0.955 1.124 1.00 0.00 H new ATOM 0 HA ASN A 14 4.593 -0.768 3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.082 -2.384 2.745 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.444 -3.157 3.532 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.391 -0.097 5.389 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.140 -0.473 3.681 1.00 0.00 H new