USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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= -0.114 K(o=-0.11,f=-0.67) USER MOD Single : A 41 ASN : amide:sc= -0.118 K(o=-0.12,f=-1.6!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= -13.4! C(o=-13!,f=-14!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc=0.000275 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.443 -4.265 3.637 1.00 0.00 N ATOM 66 CA ILE A 37 12.113 -4.032 4.272 1.00 0.00 C ATOM 67 C ILE A 37 11.116 -3.498 3.242 1.00 0.00 C ATOM 68 O ILE A 37 9.928 -3.433 3.490 1.00 0.00 O ATOM 69 CB ILE A 37 12.364 -2.993 5.370 1.00 0.00 C ATOM 70 CG1 ILE A 37 12.556 -1.609 4.742 1.00 0.00 C ATOM 71 CG2 ILE A 37 13.618 -3.377 6.157 1.00 0.00 C ATOM 72 CD1 ILE A 37 12.538 -0.545 5.841 1.00 0.00 C ATOM 0 HA ILE A 37 11.687 -4.951 4.675 1.00 0.00 H new ATOM 0 HB ILE A 37 11.506 -2.965 6.042 1.00 0.00 H new ATOM 0 HG12 ILE A 37 13.501 -1.572 4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 37 11.765 -1.413 4.018 1.00 0.00 H new ATOM 0 HG21 ILE A 37 13.798 -2.639 6.938 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.477 -4.358 6.610 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.475 -3.408 5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 37 12.675 0.440 5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.582 -0.578 6.364 1.00 0.00 H new ATOM 0 HD13 ILE A 37 13.345 -0.739 6.548 1.00 0.00 H new ATOM 84 N TRP A 38 11.586 -3.117 2.086 1.00 0.00 N ATOM 85 CA TRP A 38 10.657 -2.589 1.047 1.00 0.00 C ATOM 86 C TRP A 38 9.568 -3.621 0.744 1.00 0.00 C ATOM 87 O TRP A 38 8.415 -3.287 0.558 1.00 0.00 O ATOM 88 CB TRP A 38 11.533 -2.350 -0.183 1.00 0.00 C ATOM 89 CG TRP A 38 10.680 -2.017 -1.369 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.027 -2.256 -2.655 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.361 -1.389 -1.413 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.010 -1.820 -3.484 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.963 -1.278 -2.767 1.00 0.00 C ATOM 94 CE3 TRP A 38 8.477 -0.909 -0.426 1.00 0.00 C ATOM 95 CZ2 TRP A 38 7.739 -0.713 -3.129 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.246 -0.340 -0.787 1.00 0.00 C ATOM 97 CH2 TRP A 38 6.877 -0.242 -2.136 1.00 0.00 C ATOM 0 H TRP A 38 12.569 -3.148 1.816 1.00 0.00 H new ATOM 0 HA TRP A 38 10.151 -1.678 1.366 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.232 -1.536 0.012 1.00 0.00 H new ATOM 0 HB3 TRP A 38 12.129 -3.238 -0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.949 -2.713 -2.981 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.031 -1.890 -4.501 1.00 0.00 H new ATOM 0 HE3 TRP A 38 8.749 -0.980 0.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.460 -0.641 -4.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.578 0.025 -0.020 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.928 0.197 -2.407 1.00 0.00 H new ATOM 108 N LEU A 39 9.926 -4.875 0.698 1.00 0.00 N ATOM 109 CA LEU A 39 8.911 -5.929 0.411 1.00 0.00 C ATOM 110 C LEU A 39 7.937 -6.052 1.585 1.00 0.00 C ATOM 111 O LEU A 39 6.791 -6.420 1.417 1.00 0.00 O ATOM 112 CB LEU A 39 9.713 -7.219 0.240 1.00 0.00 C ATOM 113 CG LEU A 39 8.772 -8.355 -0.169 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.900 -7.898 -1.340 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.596 -9.572 -0.597 1.00 0.00 C ATOM 0 H LEU A 39 10.876 -5.215 0.846 1.00 0.00 H new ATOM 0 HA LEU A 39 8.317 -5.702 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.485 -7.082 -0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.220 -7.470 1.171 1.00 0.00 H new ATOM 0 HG LEU A 39 8.138 -8.622 0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.230 -8.707 -1.632 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.313 -7.030 -1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.535 -7.631 -2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.926 -10.381 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.229 -9.303 -1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 39 10.220 -9.899 0.234 1.00 0.00 H new ATOM 127 N HIS A 40 8.382 -5.741 2.771 1.00 0.00 N ATOM 128 CA HIS A 40 7.478 -5.836 3.952 1.00 0.00 C ATOM 129 C HIS A 40 6.468 -4.688 3.932 1.00 0.00 C ATOM 130 O HIS A 40 5.340 -4.832 4.360 1.00 0.00 O ATOM 131 CB HIS A 40 8.396 -5.730 5.171 1.00 0.00 C ATOM 132 CG HIS A 40 7.559 -5.647 6.417 1.00 0.00 C ATOM 133 ND1 HIS A 40 7.141 -4.437 6.945 1.00 0.00 N ATOM 134 CD2 HIS A 40 7.052 -6.616 7.247 1.00 0.00 C ATOM 135 CE1 HIS A 40 6.415 -4.706 8.046 1.00 0.00 C ATOM 136 NE2 HIS A 40 6.330 -6.019 8.276 1.00 0.00 N ATOM 0 H HIS A 40 9.331 -5.426 2.974 1.00 0.00 H new ATOM 0 HA HIS A 40 6.905 -6.763 3.961 1.00 0.00 H new ATOM 0 HB2 HIS A 40 9.056 -6.596 5.220 1.00 0.00 H new ATOM 0 HB3 HIS A 40 9.032 -4.849 5.087 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.192 -7.679 7.121 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.957 -3.952 8.668 1.00 0.00 H new ATOM 0 HE2 HIS A 40 5.841 -6.484 9.041 1.00 0.00 H new ATOM 144 N ASN A 41 6.860 -3.549 3.427 1.00 0.00 N ATOM 145 CA ASN A 41 5.915 -2.396 3.370 1.00 0.00 C ATOM 146 C ASN A 41 4.678 -2.784 2.559 1.00 0.00 C ATOM 147 O ASN A 41 3.559 -2.491 2.929 1.00 0.00 O ATOM 148 CB ASN A 41 6.687 -1.283 2.661 1.00 0.00 C ATOM 149 CG ASN A 41 7.789 -0.754 3.581 1.00 0.00 C ATOM 150 OD1 ASN A 41 7.776 -1.002 4.770 1.00 0.00 O ATOM 151 ND2 ASN A 41 8.750 -0.027 3.076 1.00 0.00 N ATOM 0 H ASN A 41 7.791 -3.367 3.052 1.00 0.00 H new ATOM 0 HA ASN A 41 5.574 -2.087 4.358 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.122 -1.661 1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.009 -0.475 2.387 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.489 0.332 3.680 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.761 0.181 2.078 1.00 0.00 H new ATOM 158 N LEU A 42 4.879 -3.444 1.452 1.00 0.00 N ATOM 159 CA LEU A 42 3.727 -3.857 0.603 1.00 0.00 C ATOM 160 C LEU A 42 2.631 -4.500 1.458 1.00 0.00 C ATOM 161 O LEU A 42 1.460 -4.228 1.292 1.00 0.00 O ATOM 162 CB LEU A 42 4.309 -4.880 -0.372 1.00 0.00 C ATOM 163 CG LEU A 42 3.238 -5.282 -1.385 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.017 -4.133 -2.370 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.697 -6.527 -2.145 1.00 0.00 C ATOM 0 H LEU A 42 5.796 -3.716 1.098 1.00 0.00 H new ATOM 0 HA LEU A 42 3.269 -3.010 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.172 -4.458 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.660 -5.758 0.171 1.00 0.00 H new ATOM 0 HG LEU A 42 2.305 -5.500 -0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.253 -4.416 -3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.691 -3.246 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.949 -3.917 -2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.933 -6.814 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.629 -6.311 -2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.857 -7.344 -1.442 1.00 0.00 H new ATOM 177 N GLY A 43 3.001 -5.356 2.367 1.00 0.00 N ATOM 178 CA GLY A 43 1.979 -6.020 3.226 1.00 0.00 C ATOM 179 C GLY A 43 1.160 -4.964 3.976 1.00 0.00 C ATOM 180 O GLY A 43 0.121 -5.256 4.533 1.00 0.00 O ATOM 0 H GLY A 43 3.967 -5.626 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.320 -6.635 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.467 -6.687 3.937 1.00 0.00 H new ATOM 184 N GLN A 44 1.621 -3.743 4.006 1.00 0.00 N ATOM 185 CA GLN A 44 0.870 -2.678 4.732 1.00 0.00 C ATOM 186 C GLN A 44 -0.208 -2.052 3.839 1.00 0.00 C ATOM 187 O GLN A 44 -1.189 -1.521 4.320 1.00 0.00 O ATOM 188 CB GLN A 44 1.927 -1.639 5.099 1.00 0.00 C ATOM 189 CG GLN A 44 1.268 -0.498 5.875 1.00 0.00 C ATOM 190 CD GLN A 44 2.300 0.596 6.151 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.472 0.425 5.880 1.00 0.00 O ATOM 192 NE2 GLN A 44 1.911 1.722 6.683 1.00 0.00 N ATOM 0 H GLN A 44 2.485 -3.436 3.559 1.00 0.00 H new ATOM 0 HA GLN A 44 0.351 -3.073 5.605 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.711 -2.098 5.701 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.403 -1.253 4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.434 -0.090 5.304 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.859 -0.872 6.814 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.927 1.866 6.910 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.591 2.459 6.871 1.00 0.00 H new ATOM 201 N HIS A 45 -0.036 -2.101 2.547 1.00 0.00 N ATOM 202 CA HIS A 45 -1.058 -1.497 1.640 1.00 0.00 C ATOM 203 C HIS A 45 -2.291 -2.404 1.548 1.00 0.00 C ATOM 204 O HIS A 45 -3.407 -1.939 1.420 1.00 0.00 O ATOM 205 CB HIS A 45 -0.357 -1.364 0.278 1.00 0.00 C ATOM 206 CG HIS A 45 -0.478 -2.644 -0.506 1.00 0.00 C ATOM 207 ND1 HIS A 45 0.622 -3.422 -0.828 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.564 -3.291 -1.045 1.00 0.00 C ATOM 209 CE1 HIS A 45 0.178 -4.481 -1.532 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.147 -4.449 -1.692 1.00 0.00 N ATOM 0 H HIS A 45 0.763 -2.530 2.080 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.415 -0.532 2.000 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.799 -0.542 -0.286 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.695 -1.120 0.426 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.587 -2.951 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.816 -5.261 -1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.728 -5.128 -2.183 1.00 0.00 H new ATOM 218 N ILE A 46 -2.100 -3.693 1.612 1.00 0.00 N ATOM 219 CA ILE A 46 -3.265 -4.621 1.527 1.00 0.00 C ATOM 220 C ILE A 46 -4.231 -4.365 2.688 1.00 0.00 C ATOM 221 O ILE A 46 -5.433 -4.455 2.538 1.00 0.00 O ATOM 222 CB ILE A 46 -2.669 -6.028 1.613 1.00 0.00 C ATOM 223 CG1 ILE A 46 -3.798 -7.056 1.673 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.806 -6.147 2.871 1.00 0.00 C ATOM 225 CD1 ILE A 46 -4.277 -7.374 0.254 1.00 0.00 C ATOM 0 H ILE A 46 -1.191 -4.144 1.719 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.835 -4.484 0.608 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.052 -6.212 0.733 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.450 -7.965 2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.625 -6.669 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.383 -7.150 2.929 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.999 -5.415 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.420 -5.961 3.752 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.082 -8.107 0.298 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.641 -6.463 -0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.449 -7.779 -0.327 1.00 0.00 H new ATOM 237 N TYR A 47 -3.715 -4.041 3.843 1.00 0.00 N ATOM 238 CA TYR A 47 -4.608 -3.773 5.007 1.00 0.00 C ATOM 239 C TYR A 47 -5.632 -2.696 4.644 1.00 0.00 C ATOM 240 O TYR A 47 -6.796 -2.788 4.978 1.00 0.00 O ATOM 241 CB TYR A 47 -3.679 -3.280 6.116 1.00 0.00 C ATOM 242 CG TYR A 47 -4.475 -3.068 7.382 1.00 0.00 C ATOM 243 CD1 TYR A 47 -4.676 -4.133 8.269 1.00 0.00 C ATOM 244 CD2 TYR A 47 -5.014 -1.808 7.667 1.00 0.00 C ATOM 245 CE1 TYR A 47 -5.415 -3.936 9.440 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.752 -1.612 8.839 1.00 0.00 C ATOM 247 CZ TYR A 47 -5.953 -2.676 9.726 1.00 0.00 C ATOM 248 OH TYR A 47 -6.682 -2.482 10.881 1.00 0.00 O ATOM 0 H TYR A 47 -2.717 -3.950 4.031 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.169 -4.657 5.312 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.885 -4.007 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.199 -2.349 5.816 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.261 -5.105 8.049 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.860 -0.987 6.982 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.571 -4.757 10.124 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.167 -0.640 9.060 1.00 0.00 H new ATOM 0 HH TYR A 47 -6.982 -1.550 10.926 1.00 0.00 H new ATOM 258 N GLU A 48 -5.204 -1.679 3.950 1.00 0.00 N ATOM 259 CA GLU A 48 -6.142 -0.594 3.548 1.00 0.00 C ATOM 260 C GLU A 48 -7.234 -1.167 2.644 1.00 0.00 C ATOM 261 O GLU A 48 -8.366 -0.728 2.665 1.00 0.00 O ATOM 262 CB GLU A 48 -5.281 0.407 2.779 1.00 0.00 C ATOM 263 CG GLU A 48 -4.240 1.018 3.721 1.00 0.00 C ATOM 264 CD GLU A 48 -3.403 2.046 2.957 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.541 2.111 1.746 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.639 2.749 3.595 1.00 0.00 O ATOM 0 H GLU A 48 -4.240 -1.552 3.642 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.638 -0.131 4.401 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.785 -0.090 1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.908 1.192 2.355 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.735 1.493 4.568 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.596 0.237 4.125 1.00 0.00 H new ATOM 273 N THR A 49 -6.902 -2.150 1.853 1.00 0.00 N ATOM 274 CA THR A 49 -7.925 -2.756 0.955 1.00 0.00 C ATOM 275 C THR A 49 -9.116 -3.231 1.786 1.00 0.00 C ATOM 276 O THR A 49 -10.254 -3.138 1.369 1.00 0.00 O ATOM 277 CB THR A 49 -7.223 -3.940 0.288 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.038 -3.488 -0.351 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.156 -4.569 -0.748 1.00 0.00 C ATOM 0 H THR A 49 -5.970 -2.559 1.790 1.00 0.00 H new ATOM 0 HA THR A 49 -8.306 -2.051 0.216 1.00 0.00 H new ATOM 0 HB THR A 49 -6.967 -4.684 1.043 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.587 -4.246 -0.777 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.656 -5.413 -1.223 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.065 -4.916 -0.256 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.413 -3.827 -1.504 1.00 0.00 H new ATOM 287 N TYR A 50 -8.863 -3.727 2.967 1.00 0.00 N ATOM 288 CA TYR A 50 -9.984 -4.195 3.831 1.00 0.00 C ATOM 289 C TYR A 50 -10.842 -3.000 4.247 1.00 0.00 C ATOM 290 O TYR A 50 -12.056 -3.052 4.217 1.00 0.00 O ATOM 291 CB TYR A 50 -9.319 -4.814 5.061 1.00 0.00 C ATOM 292 CG TYR A 50 -8.576 -6.068 4.670 1.00 0.00 C ATOM 293 CD1 TYR A 50 -9.252 -7.292 4.592 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.207 -6.006 4.392 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.555 -8.454 4.237 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.511 -7.166 4.036 1.00 0.00 C ATOM 297 CZ TYR A 50 -7.184 -8.390 3.959 1.00 0.00 C ATOM 298 OH TYR A 50 -6.497 -9.535 3.609 1.00 0.00 O ATOM 0 H TYR A 50 -7.931 -3.828 3.370 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.630 -4.908 3.318 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.630 -4.099 5.511 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -10.073 -5.047 5.813 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.310 -7.340 4.805 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.687 -5.062 4.452 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -9.075 -9.399 4.178 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.454 -7.117 3.821 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.556 -9.315 3.448 1.00 0.00 H new