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= -0.315 K(o=-0.31,f=-3.2) USER MOD Single : A 41 ASN : amide:sc= -0.206 K(o=-0.21,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= -0.252 X(o=-0.25,f=-0.39) USER MOD Single : A 45 HIS : no HD1:sc= -0.0411 K(o=-0.041,f=-1.6) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -160:sc= -0.255 USER MOD Single : A 50 TYR OH : rot -78:sc= 1.91 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.774 -6.055 3.181 1.00 0.00 N ATOM 66 CA ILE A 37 12.647 -5.758 4.112 1.00 0.00 C ATOM 67 C ILE A 37 11.618 -4.856 3.425 1.00 0.00 C ATOM 68 O ILE A 37 10.524 -4.659 3.915 1.00 0.00 O ATOM 69 CB ILE A 37 13.289 -5.041 5.302 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.657 -3.607 4.906 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.552 -5.794 5.726 1.00 0.00 C ATOM 72 CD1 ILE A 37 14.052 -2.817 6.156 1.00 0.00 C ATOM 0 HA ILE A 37 12.119 -6.660 4.422 1.00 0.00 H new ATOM 0 HB ILE A 37 12.583 -5.014 6.132 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.481 -3.616 4.193 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.813 -3.127 4.411 1.00 0.00 H new ATOM 0 HG21 ILE A 37 15.012 -5.285 6.574 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.289 -6.812 6.013 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.256 -5.821 4.894 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.314 -1.797 5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.215 -2.797 6.854 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.909 -3.293 6.632 1.00 0.00 H new ATOM 84 N TRP A 38 11.958 -4.307 2.290 1.00 0.00 N ATOM 85 CA TRP A 38 10.998 -3.419 1.572 1.00 0.00 C ATOM 86 C TRP A 38 9.726 -4.193 1.216 1.00 0.00 C ATOM 87 O TRP A 38 8.652 -3.632 1.123 1.00 0.00 O ATOM 88 CB TRP A 38 11.734 -2.989 0.304 1.00 0.00 C ATOM 89 CG TRP A 38 10.946 -1.931 -0.398 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.015 -0.606 -0.130 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.977 -2.082 -1.475 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.149 0.065 -0.975 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.486 -0.800 -1.821 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.479 -3.195 -2.178 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.537 -0.628 -2.830 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.523 -3.024 -3.193 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.053 -1.744 -3.518 1.00 0.00 C ATOM 0 H TRP A 38 12.859 -4.435 1.829 1.00 0.00 H new ATOM 0 HA TRP A 38 10.692 -2.566 2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.725 -2.611 0.557 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.878 -3.846 -0.354 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.643 -0.148 0.620 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.017 1.076 -0.973 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.834 -4.186 -1.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.179 0.361 -3.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.148 -3.885 -3.727 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.318 -1.620 -4.299 1.00 0.00 H new ATOM 108 N LEU A 39 9.840 -5.477 1.011 1.00 0.00 N ATOM 109 CA LEU A 39 8.638 -6.286 0.655 1.00 0.00 C ATOM 110 C LEU A 39 7.586 -6.200 1.764 1.00 0.00 C ATOM 111 O LEU A 39 6.399 -6.230 1.510 1.00 0.00 O ATOM 112 CB LEU A 39 9.153 -7.719 0.515 1.00 0.00 C ATOM 113 CG LEU A 39 10.198 -7.775 -0.601 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.588 -9.231 -0.865 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.613 -7.162 -1.875 1.00 0.00 C ATOM 0 H LEU A 39 10.713 -6.001 1.074 1.00 0.00 H new ATOM 0 HA LEU A 39 8.161 -5.931 -0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.591 -8.054 1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.327 -8.394 0.290 1.00 0.00 H new ATOM 0 HG LEU A 39 11.083 -7.214 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.332 -9.270 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 39 11.004 -9.667 0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.705 -9.795 -1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.356 -7.201 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.728 -7.723 -2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.337 -6.124 -1.686 1.00 0.00 H new ATOM 127 N HIS A 40 8.014 -6.096 2.990 1.00 0.00 N ATOM 128 CA HIS A 40 7.039 -6.011 4.116 1.00 0.00 C ATOM 129 C HIS A 40 6.198 -4.737 3.997 1.00 0.00 C ATOM 130 O HIS A 40 5.035 -4.714 4.345 1.00 0.00 O ATOM 131 CB HIS A 40 7.898 -5.972 5.379 1.00 0.00 C ATOM 132 CG HIS A 40 8.613 -7.286 5.534 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.817 -7.552 4.900 1.00 0.00 N ATOM 134 CD2 HIS A 40 8.305 -8.420 6.245 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.185 -8.801 5.238 1.00 0.00 C ATOM 136 NE2 HIS A 40 9.299 -9.376 6.056 1.00 0.00 N ATOM 0 H HIS A 40 8.996 -6.066 3.263 1.00 0.00 H new ATOM 0 HA HIS A 40 6.342 -6.849 4.122 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.619 -5.157 5.317 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.274 -5.779 6.252 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.425 -8.550 6.858 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.088 -9.281 4.890 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.342 -10.313 6.456 1.00 0.00 H new ATOM 144 N ASN A 41 6.778 -3.677 3.506 1.00 0.00 N ATOM 145 CA ASN A 41 6.010 -2.407 3.363 1.00 0.00 C ATOM 146 C ASN A 41 4.764 -2.635 2.504 1.00 0.00 C ATOM 147 O ASN A 41 3.698 -2.124 2.788 1.00 0.00 O ATOM 148 CB ASN A 41 6.973 -1.446 2.666 1.00 0.00 C ATOM 149 CG ASN A 41 8.122 -1.097 3.616 1.00 0.00 C ATOM 150 OD1 ASN A 41 7.993 -1.229 4.817 1.00 0.00 O ATOM 151 ND2 ASN A 41 9.247 -0.652 3.124 1.00 0.00 N ATOM 0 H ASN A 41 7.749 -3.635 3.198 1.00 0.00 H new ATOM 0 HA ASN A 41 5.666 -2.020 4.322 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.364 -1.902 1.757 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.446 -0.540 2.367 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.018 -0.415 3.748 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.354 -0.542 2.116 1.00 0.00 H new ATOM 158 N LEU A 42 4.892 -3.397 1.454 1.00 0.00 N ATOM 159 CA LEU A 42 3.720 -3.659 0.569 1.00 0.00 C ATOM 160 C LEU A 42 2.547 -4.210 1.384 1.00 0.00 C ATOM 161 O LEU A 42 1.397 -3.960 1.081 1.00 0.00 O ATOM 162 CB LEU A 42 4.209 -4.708 -0.432 1.00 0.00 C ATOM 163 CG LEU A 42 5.413 -4.160 -1.202 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.798 -5.142 -2.311 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.050 -2.809 -1.819 1.00 0.00 C ATOM 0 H LEU A 42 5.760 -3.851 1.169 1.00 0.00 H new ATOM 0 HA LEU A 42 3.367 -2.752 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.485 -5.624 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.408 -4.966 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 42 6.255 -4.034 -0.521 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.655 -4.753 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.056 -6.105 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.957 -5.268 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.907 -2.418 -2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.209 -2.935 -2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.775 -2.110 -1.029 1.00 0.00 H new ATOM 177 N GLY A 43 2.826 -4.963 2.412 1.00 0.00 N ATOM 178 CA GLY A 43 1.726 -5.537 3.239 1.00 0.00 C ATOM 179 C GLY A 43 0.876 -4.409 3.831 1.00 0.00 C ATOM 180 O GLY A 43 -0.288 -4.589 4.129 1.00 0.00 O ATOM 0 H GLY A 43 3.769 -5.206 2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.104 -6.191 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.142 -6.149 4.039 1.00 0.00 H new ATOM 184 N GLN A 44 1.446 -3.249 4.007 1.00 0.00 N ATOM 185 CA GLN A 44 0.666 -2.117 4.587 1.00 0.00 C ATOM 186 C GLN A 44 -0.378 -1.617 3.584 1.00 0.00 C ATOM 187 O GLN A 44 -1.408 -1.092 3.958 1.00 0.00 O ATOM 188 CB GLN A 44 1.701 -1.029 4.875 1.00 0.00 C ATOM 189 CG GLN A 44 2.673 -1.523 5.949 1.00 0.00 C ATOM 190 CD GLN A 44 1.892 -1.885 7.214 1.00 0.00 C ATOM 191 OE1 GLN A 44 1.069 -1.117 7.674 1.00 0.00 O ATOM 192 NE2 GLN A 44 2.115 -3.030 7.799 1.00 0.00 N ATOM 0 H GLN A 44 2.416 -3.035 3.775 1.00 0.00 H new ATOM 0 HA GLN A 44 0.122 -2.410 5.485 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.245 -0.779 3.964 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.204 -0.118 5.210 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.222 -2.392 5.586 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.409 -0.751 6.172 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.805 -3.674 7.413 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.599 -3.281 8.642 1.00 0.00 H new ATOM 201 N HIS A 45 -0.125 -1.775 2.315 1.00 0.00 N ATOM 202 CA HIS A 45 -1.109 -1.307 1.298 1.00 0.00 C ATOM 203 C HIS A 45 -2.282 -2.286 1.209 1.00 0.00 C ATOM 204 O HIS A 45 -3.432 -1.893 1.212 1.00 0.00 O ATOM 205 CB HIS A 45 -0.337 -1.269 -0.022 1.00 0.00 C ATOM 206 CG HIS A 45 0.735 -0.216 0.050 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.025 -0.500 0.470 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.725 1.125 -0.247 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.731 0.644 0.415 1.00 0.00 C ATOM 210 NE2 HIS A 45 1.986 1.666 -0.015 1.00 0.00 N ATOM 0 H HIS A 45 0.719 -2.207 1.938 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.527 -0.332 1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.109 -2.243 -0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.017 -1.054 -0.846 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.132 1.676 -0.606 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.773 0.726 0.686 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.278 2.634 -0.145 1.00 0.00 H new ATOM 218 N ILE A 46 -2.003 -3.559 1.133 1.00 0.00 N ATOM 219 CA ILE A 46 -3.108 -4.555 1.049 1.00 0.00 C ATOM 220 C ILE A 46 -3.896 -4.573 2.361 1.00 0.00 C ATOM 221 O ILE A 46 -5.034 -4.996 2.406 1.00 0.00 O ATOM 222 CB ILE A 46 -2.418 -5.900 0.807 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.738 -6.369 2.094 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.370 -5.741 -0.296 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.291 -7.825 1.935 1.00 0.00 C ATOM 0 H ILE A 46 -1.061 -3.951 1.125 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.819 -4.322 0.256 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.160 -6.638 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.879 -5.736 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.426 -6.278 2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.877 -6.697 -0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.855 -5.410 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.630 -5.002 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.806 -8.159 2.852 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.159 -8.452 1.734 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.589 -7.901 1.105 1.00 0.00 H new ATOM 237 N TYR A 47 -3.301 -4.108 3.426 1.00 0.00 N ATOM 238 CA TYR A 47 -4.020 -4.090 4.732 1.00 0.00 C ATOM 239 C TYR A 47 -5.162 -3.076 4.679 1.00 0.00 C ATOM 240 O TYR A 47 -6.258 -3.335 5.131 1.00 0.00 O ATOM 241 CB TYR A 47 -2.970 -3.675 5.762 1.00 0.00 C ATOM 242 CG TYR A 47 -3.579 -3.696 7.143 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.605 -4.888 7.878 1.00 0.00 C ATOM 244 CD2 TYR A 47 -4.116 -2.525 7.691 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.167 -4.908 9.160 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.679 -2.546 8.972 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.705 -3.737 9.707 1.00 0.00 C ATOM 248 OH TYR A 47 -5.259 -3.757 10.971 1.00 0.00 O ATOM 0 H TYR A 47 -2.350 -3.740 3.448 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.461 -5.055 4.980 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.117 -4.352 5.720 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.596 -2.677 5.533 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.191 -5.792 7.456 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.096 -1.605 7.125 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.186 -5.827 9.727 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.094 -1.642 9.394 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.585 -2.862 11.199 1.00 0.00 H new ATOM 258 N GLU A 48 -4.913 -1.929 4.116 1.00 0.00 N ATOM 259 CA GLU A 48 -5.988 -0.904 4.017 1.00 0.00 C ATOM 260 C GLU A 48 -7.097 -1.432 3.108 1.00 0.00 C ATOM 261 O GLU A 48 -8.236 -1.013 3.185 1.00 0.00 O ATOM 262 CB GLU A 48 -5.315 0.323 3.401 1.00 0.00 C ATOM 263 CG GLU A 48 -4.244 0.848 4.358 1.00 0.00 C ATOM 264 CD GLU A 48 -3.571 2.079 3.746 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.827 2.352 2.585 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.812 2.726 4.448 1.00 0.00 O ATOM 0 H GLU A 48 -4.013 -1.656 3.720 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.439 -0.665 4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.866 0.063 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.056 1.098 3.206 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.693 1.105 5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.502 0.073 4.551 1.00 0.00 H new ATOM 273 N THR A 49 -6.767 -2.360 2.253 1.00 0.00 N ATOM 274 CA THR A 49 -7.790 -2.936 1.338 1.00 0.00 C ATOM 275 C THR A 49 -8.868 -3.661 2.149 1.00 0.00 C ATOM 276 O THR A 49 -10.044 -3.570 1.859 1.00 0.00 O ATOM 277 CB THR A 49 -7.021 -3.931 0.466 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.936 -3.267 -0.168 1.00 0.00 O ATOM 279 CG2 THR A 49 -7.957 -4.513 -0.594 1.00 0.00 C ATOM 0 H THR A 49 -5.828 -2.745 2.149 1.00 0.00 H new ATOM 0 HA THR A 49 -8.293 -2.173 0.743 1.00 0.00 H new ATOM 0 HB THR A 49 -6.636 -4.738 1.090 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.644 -3.787 -0.946 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.408 -5.221 -1.214 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.786 -5.025 -0.106 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.345 -3.708 -1.219 1.00 0.00 H new ATOM 287 N TYR A 50 -8.473 -4.385 3.162 1.00 0.00 N ATOM 288 CA TYR A 50 -9.474 -5.120 3.989 1.00 0.00 C ATOM 289 C TYR A 50 -9.492 -4.577 5.420 1.00 0.00 C ATOM 290 O TYR A 50 -10.534 -4.304 5.982 1.00 0.00 O ATOM 291 CB TYR A 50 -9.018 -6.585 3.961 1.00 0.00 C ATOM 292 CG TYR A 50 -7.903 -6.826 4.951 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.201 -7.063 6.298 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.573 -6.813 4.518 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.166 -7.287 7.214 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.539 -7.037 5.434 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.834 -7.273 6.782 1.00 0.00 C ATOM 298 OH TYR A 50 -4.814 -7.493 7.684 1.00 0.00 O ATOM 0 H TYR A 50 -7.502 -4.499 3.452 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.488 -5.006 3.605 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -9.861 -7.236 4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.680 -6.845 2.958 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.228 -7.073 6.630 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.344 -6.630 3.478 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.395 -7.471 8.253 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.512 -7.028 5.100 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.652 -6.676 8.201 1.00 0.00 H new