USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 40 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 44 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.3) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -4.04! C(o=-7.5!,f=-4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.128 12.283 -0.441 1.00 0.00 N ATOM 42 CA ARG A 36 2.204 10.881 0.059 1.00 0.00 C ATOM 43 C ARG A 36 0.844 10.195 -0.083 1.00 0.00 C ATOM 44 O ARG A 36 0.757 8.992 -0.231 1.00 0.00 O ATOM 45 CB ARG A 36 2.591 11.002 1.531 1.00 0.00 C ATOM 46 CG ARG A 36 2.526 9.621 2.188 1.00 0.00 C ATOM 47 CD ARG A 36 3.266 8.606 1.311 1.00 0.00 C ATOM 48 NE ARG A 36 3.166 7.307 2.042 1.00 0.00 N ATOM 49 CZ ARG A 36 3.448 7.244 3.316 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.467 7.904 3.795 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.709 6.515 4.109 1.00 0.00 N ATOM 0 HA ARG A 36 2.922 10.283 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.596 11.413 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.918 11.691 2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.975 9.657 3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.488 9.317 2.319 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.813 8.537 0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.306 8.896 1.166 1.00 0.00 H new ATOM 0 HE ARG A 36 2.876 6.465 1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.045 8.471 3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.685 7.853 4.790 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.915 5.997 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.926 6.463 5.104 1.00 0.00 H new ATOM 65 N ILE A 37 -0.221 10.950 -0.048 1.00 0.00 N ATOM 66 CA ILE A 37 -1.569 10.333 -0.189 1.00 0.00 C ATOM 67 C ILE A 37 -1.584 9.441 -1.428 1.00 0.00 C ATOM 68 O ILE A 37 -2.380 8.530 -1.545 1.00 0.00 O ATOM 69 CB ILE A 37 -2.533 11.509 -0.355 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.519 12.361 0.916 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.949 10.981 -0.595 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.387 13.602 0.707 1.00 0.00 C ATOM 0 H ILE A 37 -0.215 11.963 0.072 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.843 9.713 0.665 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.222 12.115 -1.206 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.892 11.781 1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.498 12.655 1.158 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.635 11.820 -0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.962 10.372 -1.499 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.260 10.375 0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.377 14.209 1.612 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.994 14.185 -0.126 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.410 13.297 0.485 1.00 0.00 H new ATOM 84 N TRP A 38 -0.696 9.691 -2.348 1.00 0.00 N ATOM 85 CA TRP A 38 -0.642 8.854 -3.578 1.00 0.00 C ATOM 86 C TRP A 38 -0.122 7.457 -3.227 1.00 0.00 C ATOM 87 O TRP A 38 -0.559 6.465 -3.777 1.00 0.00 O ATOM 88 CB TRP A 38 0.335 9.573 -4.507 1.00 0.00 C ATOM 89 CG TRP A 38 0.359 8.884 -5.833 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.356 8.080 -6.272 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.636 8.917 -6.895 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.035 7.619 -7.535 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.184 8.107 -7.963 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.877 9.566 -7.034 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.935 7.946 -9.128 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.635 9.405 -8.206 1.00 0.00 C ATOM 97 CH2 TRP A 38 -2.165 8.597 -9.250 1.00 0.00 C ATOM 0 H TRP A 38 -0.005 10.439 -2.301 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.620 8.729 -4.042 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.036 10.614 -4.631 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.333 9.578 -4.069 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.255 7.838 -5.725 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.626 6.995 -8.084 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.249 10.191 -6.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.568 7.322 -9.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.586 9.907 -8.303 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.753 8.478 -10.148 1.00 0.00 H new ATOM 108 N LEU A 39 0.806 7.372 -2.310 1.00 0.00 N ATOM 109 CA LEU A 39 1.347 6.039 -1.921 1.00 0.00 C ATOM 110 C LEU A 39 0.272 5.231 -1.194 1.00 0.00 C ATOM 111 O LEU A 39 0.231 4.018 -1.270 1.00 0.00 O ATOM 112 CB LEU A 39 2.513 6.349 -0.984 1.00 0.00 C ATOM 113 CG LEU A 39 3.503 7.276 -1.689 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.749 7.447 -0.817 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.899 6.668 -3.036 1.00 0.00 C ATOM 0 H LEU A 39 1.211 8.167 -1.815 1.00 0.00 H new ATOM 0 HA LEU A 39 1.662 5.448 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.145 6.819 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.011 5.426 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 39 3.039 8.249 -1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.456 8.108 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.465 7.880 0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.214 6.475 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.605 7.328 -3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.364 5.696 -2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.011 6.546 -3.656 1.00 0.00 H new ATOM 127 N HIS A 40 -0.602 5.896 -0.489 1.00 0.00 N ATOM 128 CA HIS A 40 -1.678 5.171 0.244 1.00 0.00 C ATOM 129 C HIS A 40 -2.563 4.413 -0.747 1.00 0.00 C ATOM 130 O HIS A 40 -3.030 3.325 -0.474 1.00 0.00 O ATOM 131 CB HIS A 40 -2.477 6.264 0.958 1.00 0.00 C ATOM 132 CG HIS A 40 -3.535 5.632 1.822 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.224 4.883 2.946 1.00 0.00 N ATOM 134 CD2 HIS A 40 -4.905 5.633 1.740 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.382 4.469 3.492 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.439 4.899 2.795 1.00 0.00 N ATOM 0 H HIS A 40 -0.617 6.911 -0.389 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.283 4.436 0.946 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.812 6.875 1.568 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.939 6.928 0.227 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.481 6.128 0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.449 3.864 4.384 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.424 4.726 2.994 1.00 0.00 H new ATOM 144 N ASN A 41 -2.788 4.978 -1.901 1.00 0.00 N ATOM 145 CA ASN A 41 -3.634 4.290 -2.918 1.00 0.00 C ATOM 146 C ASN A 41 -3.009 2.944 -3.291 1.00 0.00 C ATOM 147 O ASN A 41 -3.698 1.991 -3.597 1.00 0.00 O ATOM 148 CB ASN A 41 -3.645 5.231 -4.122 1.00 0.00 C ATOM 149 CG ASN A 41 -4.702 4.767 -5.126 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.875 4.719 -4.812 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.335 4.422 -6.330 1.00 0.00 N ATOM 0 H ASN A 41 -2.423 5.887 -2.184 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.641 4.085 -2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.859 6.250 -3.798 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.662 5.246 -4.594 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.033 4.112 -7.007 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.351 4.462 -6.594 1.00 0.00 H new ATOM 158 N LEU A 42 -1.707 2.861 -3.263 1.00 0.00 N ATOM 159 CA LEU A 42 -1.032 1.577 -3.610 1.00 0.00 C ATOM 160 C LEU A 42 -1.443 0.489 -2.616 1.00 0.00 C ATOM 161 O LEU A 42 -1.567 -0.669 -2.963 1.00 0.00 O ATOM 162 CB LEU A 42 0.463 1.876 -3.495 1.00 0.00 C ATOM 163 CG LEU A 42 1.267 0.642 -3.907 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.342 0.565 -5.434 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.681 0.742 -3.331 1.00 0.00 C ATOM 0 H LEU A 42 -1.081 3.627 -3.015 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.298 1.218 -4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.725 2.722 -4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.710 2.158 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 42 0.779 -0.254 -3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.915 -0.315 -5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.335 0.495 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.829 1.460 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.256 -0.137 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.168 1.638 -3.715 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.628 0.795 -2.244 1.00 0.00 H new ATOM 177 N GLY A 43 -1.662 0.853 -1.382 1.00 0.00 N ATOM 178 CA GLY A 43 -2.070 -0.158 -0.369 1.00 0.00 C ATOM 179 C GLY A 43 -3.326 -0.881 -0.858 1.00 0.00 C ATOM 180 O GLY A 43 -3.587 -2.009 -0.493 1.00 0.00 O ATOM 0 H GLY A 43 -1.576 1.807 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.264 -0.874 -0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.264 0.326 0.588 1.00 0.00 H new ATOM 184 N GLN A 44 -4.103 -0.239 -1.688 1.00 0.00 N ATOM 185 CA GLN A 44 -5.339 -0.892 -2.207 1.00 0.00 C ATOM 186 C GLN A 44 -4.975 -2.184 -2.940 1.00 0.00 C ATOM 187 O GLN A 44 -5.721 -3.144 -2.936 1.00 0.00 O ATOM 188 CB GLN A 44 -5.951 0.122 -3.172 1.00 0.00 C ATOM 189 CG GLN A 44 -6.348 1.385 -2.402 1.00 0.00 C ATOM 190 CD GLN A 44 -7.334 1.015 -1.292 1.00 0.00 C ATOM 191 OE1 GLN A 44 -8.314 0.339 -1.533 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.114 1.434 -0.075 1.00 0.00 N ATOM 0 H GLN A 44 -3.936 0.708 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.034 -1.160 -1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.236 0.371 -3.956 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.825 -0.308 -3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.463 1.857 -1.975 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.801 2.110 -3.079 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.291 2.002 0.128 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.765 1.194 0.673 1.00 0.00 H new ATOM 201 N HIS A 45 -3.829 -2.219 -3.564 1.00 0.00 N ATOM 202 CA HIS A 45 -3.416 -3.453 -4.290 1.00 0.00 C ATOM 203 C HIS A 45 -3.384 -4.633 -3.318 1.00 0.00 C ATOM 204 O HIS A 45 -3.727 -5.748 -3.664 1.00 0.00 O ATOM 205 CB HIS A 45 -2.015 -3.155 -4.823 1.00 0.00 C ATOM 206 CG HIS A 45 -2.083 -2.014 -5.801 1.00 0.00 C ATOM 207 ND1 HIS A 45 -1.445 -0.799 -5.837 1.00 0.00 N flip ATOM 208 CD2 HIS A 45 -2.895 -2.048 -6.924 1.00 0.00 C flip ATOM 209 CE1 HIS A 45 -1.852 -0.088 -6.962 1.00 0.00 C flip ATOM 210 NE2 HIS A 45 -2.725 -0.886 -7.582 1.00 0.00 N flip ATOM 0 H HIS A 45 -3.162 -1.448 -3.602 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.103 -3.714 -5.095 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.347 -2.903 -3.999 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.603 -4.040 -5.308 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.545 -2.859 -7.217 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.531 0.897 -7.268 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.205 -0.644 -8.449 1.00 0.00 H new ATOM 218 N ILE A 46 -2.983 -4.394 -2.099 1.00 0.00 N ATOM 219 CA ILE A 46 -2.936 -5.498 -1.099 1.00 0.00 C ATOM 220 C ILE A 46 -4.353 -6.004 -0.825 1.00 0.00 C ATOM 221 O ILE A 46 -4.586 -7.186 -0.669 1.00 0.00 O ATOM 222 CB ILE A 46 -2.337 -4.870 0.159 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.940 -4.332 -0.154 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.241 -5.930 1.258 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.410 -3.559 1.055 1.00 0.00 C ATOM 0 H ILE A 46 -2.686 -3.482 -1.753 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.349 -6.350 -1.443 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.973 -4.051 0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.267 -5.155 -0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.976 -3.682 -1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.814 -5.485 2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.236 -6.314 1.481 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.604 -6.748 0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.586 -3.175 0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.079 -2.727 1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.359 -4.223 1.918 1.00 0.00 H new ATOM 237 N TYR A 47 -5.298 -5.109 -0.772 1.00 0.00 N ATOM 238 CA TYR A 47 -6.707 -5.521 -0.517 1.00 0.00 C ATOM 239 C TYR A 47 -7.248 -6.291 -1.724 1.00 0.00 C ATOM 240 O TYR A 47 -8.105 -7.143 -1.600 1.00 0.00 O ATOM 241 CB TYR A 47 -7.472 -4.211 -0.328 1.00 0.00 C ATOM 242 CG TYR A 47 -7.037 -3.559 0.963 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.612 -3.955 2.177 1.00 0.00 C ATOM 244 CD2 TYR A 47 -6.058 -2.558 0.947 1.00 0.00 C ATOM 245 CE1 TYR A 47 -7.209 -3.350 3.374 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.654 -1.954 2.143 1.00 0.00 C ATOM 247 CZ TYR A 47 -6.229 -2.350 3.357 1.00 0.00 C ATOM 248 OH TYR A 47 -5.829 -1.754 4.535 1.00 0.00 O ATOM 0 H TYR A 47 -5.156 -4.106 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.802 -6.175 0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.283 -3.542 -1.168 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.545 -4.403 -0.308 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.367 -4.727 2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.614 -2.252 0.011 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -7.654 -3.655 4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.899 -1.182 2.130 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.141 -1.082 4.345 1.00 0.00 H new