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= -0.203 X(o=-0.2,f=-0.00028) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 149:sc= 1.13 USER MOD Single : A 14 ASN : amide:sc= 1.05 K(o=1,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.446 -1.996 1.638 1.00 0.00 N ATOM 47 CA LEU A 3 11.963 -0.750 2.191 1.00 0.00 C ATOM 48 C LEU A 3 10.868 -0.174 1.316 1.00 0.00 C ATOM 49 O LEU A 3 9.739 0.021 1.756 1.00 0.00 O ATOM 50 CB LEU A 3 13.106 0.257 2.310 1.00 0.00 C ATOM 51 CG LEU A 3 12.687 1.662 2.750 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.935 1.610 4.069 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.902 2.567 2.861 1.00 0.00 C ATOM 0 HA LEU A 3 11.559 -0.950 3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.836 -0.128 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.608 0.329 1.345 1.00 0.00 H new ATOM 0 HG LEU A 3 12.018 2.074 1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.647 2.619 4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.042 0.996 3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.577 1.178 4.837 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.587 3.562 3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.595 2.157 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.397 2.632 1.892 1.00 0.00 H new ATOM 65 N ILE A 4 11.196 0.040 0.058 1.00 0.00 N ATOM 66 CA ILE A 4 10.331 0.795 -0.837 1.00 0.00 C ATOM 67 C ILE A 4 9.074 0.011 -1.188 1.00 0.00 C ATOM 68 O ILE A 4 7.998 0.580 -1.378 1.00 0.00 O ATOM 69 CB ILE A 4 11.092 1.202 -2.106 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.207 2.185 -1.736 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.156 1.798 -3.145 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.709 3.503 -1.174 1.00 0.00 C ATOM 0 H ILE A 4 12.057 -0.298 -0.372 1.00 0.00 H new ATOM 0 HA ILE A 4 10.020 1.700 -0.316 1.00 0.00 H new ATOM 0 HB ILE A 4 11.536 0.312 -2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.863 1.715 -1.004 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.810 2.385 -2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.726 2.076 -4.032 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.398 1.063 -3.416 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.671 2.683 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.560 4.142 -0.937 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.077 3.998 -1.912 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.132 3.317 -0.268 1.00 0.00 H new ATOM 84 N HIS A 5 9.202 -1.304 -1.214 1.00 0.00 N ATOM 85 CA HIS A 5 8.077 -2.166 -1.558 1.00 0.00 C ATOM 86 C HIS A 5 7.173 -2.322 -0.348 1.00 0.00 C ATOM 87 O HIS A 5 6.000 -2.681 -0.463 1.00 0.00 O ATOM 88 CB HIS A 5 8.569 -3.527 -2.054 1.00 0.00 C ATOM 89 CG HIS A 5 9.466 -3.418 -3.246 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.087 -3.778 -4.519 1.00 0.00 N ATOM 91 CD2 HIS A 5 10.730 -2.955 -3.348 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.082 -3.538 -5.353 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.091 -3.038 -4.666 1.00 0.00 N ATOM 0 H HIS A 5 10.068 -1.800 -1.003 1.00 0.00 H new ATOM 0 HA HIS A 5 7.509 -1.708 -2.367 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.102 -4.032 -1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.710 -4.149 -2.306 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.343 -2.587 -2.539 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.072 -3.720 -6.417 1.00 0.00 H new ATOM 0 HE2 HIS A 5 11.992 -2.759 -5.053 1.00 0.00 H new ATOM 102 N ALA A 6 7.735 -2.016 0.810 1.00 0.00 N ATOM 103 CA ALA A 6 7.003 -2.030 2.056 1.00 0.00 C ATOM 104 C ALA A 6 6.332 -0.688 2.258 1.00 0.00 C ATOM 105 O ALA A 6 5.349 -0.568 2.978 1.00 0.00 O ATOM 106 CB ALA A 6 7.948 -2.317 3.204 1.00 0.00 C ATOM 0 H ALA A 6 8.715 -1.751 0.908 1.00 0.00 H new ATOM 0 HA ALA A 6 6.243 -2.811 2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.390 -2.326 4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.420 -3.288 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.715 -1.544 3.246 1.00 0.00 H new ATOM 112 N VAL A 7 6.895 0.323 1.616 1.00 0.00 N ATOM 113 CA VAL A 7 6.365 1.667 1.683 1.00 0.00 C ATOM 114 C VAL A 7 5.223 1.848 0.698 1.00 0.00 C ATOM 115 O VAL A 7 4.106 2.182 1.080 1.00 0.00 O ATOM 116 CB VAL A 7 7.459 2.716 1.391 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.853 4.092 1.143 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.453 2.768 2.535 1.00 0.00 C ATOM 0 H VAL A 7 7.729 0.231 1.037 1.00 0.00 H new ATOM 0 HA VAL A 7 5.994 1.817 2.697 1.00 0.00 H new ATOM 0 HB VAL A 7 7.983 2.417 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.649 4.809 0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.181 4.044 0.286 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.296 4.408 2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.220 3.512 2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.935 3.039 3.455 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.920 1.790 2.656 1.00 0.00 H new ATOM 128 N ARG A 8 5.506 1.615 -0.568 1.00 0.00 N ATOM 129 CA ARG A 8 4.525 1.836 -1.612 1.00 0.00 C ATOM 130 C ARG A 8 3.399 0.818 -1.519 1.00 0.00 C ATOM 131 O ARG A 8 2.234 1.156 -1.705 1.00 0.00 O ATOM 132 CB ARG A 8 5.209 1.806 -2.972 1.00 0.00 C ATOM 133 CG ARG A 8 6.254 2.902 -3.111 1.00 0.00 C ATOM 134 CD ARG A 8 6.988 2.822 -4.439 1.00 0.00 C ATOM 135 NE ARG A 8 6.095 2.954 -5.587 1.00 0.00 N ATOM 136 CZ ARG A 8 6.481 3.404 -6.779 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.724 3.842 -6.959 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.619 3.435 -7.786 1.00 0.00 N ATOM 0 H ARG A 8 6.408 1.272 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 8 4.074 2.820 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.681 0.835 -3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.460 1.918 -3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.773 3.876 -3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.972 2.824 -2.294 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.743 3.607 -4.480 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.514 1.870 -4.501 1.00 0.00 H new ATOM 0 HE ARG A 8 5.118 2.686 -5.469 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.385 3.834 -6.182 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.016 4.186 -7.874 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.661 3.114 -7.647 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.914 3.780 -8.700 1.00 0.00 H new ATOM 152 N GLY A 9 3.744 -0.414 -1.174 1.00 0.00 N ATOM 153 CA GLY A 9 2.732 -1.426 -0.928 1.00 0.00 C ATOM 154 C GLY A 9 1.985 -1.165 0.364 1.00 0.00 C ATOM 155 O GLY A 9 1.054 -1.884 0.713 1.00 0.00 O ATOM 0 H GLY A 9 4.706 -0.733 -1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.027 -1.446 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.202 -2.409 -0.885 1.00 0.00 H new ATOM 159 N TYR A 10 2.412 -0.139 1.078 1.00 0.00 N ATOM 160 CA TYR A 10 1.725 0.308 2.263 1.00 0.00 C ATOM 161 C TYR A 10 0.692 1.381 1.907 1.00 0.00 C ATOM 162 O TYR A 10 -0.507 1.164 2.063 1.00 0.00 O ATOM 163 CB TYR A 10 2.746 0.824 3.280 1.00 0.00 C ATOM 164 CG TYR A 10 2.214 1.840 4.255 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.244 1.515 5.191 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.704 3.135 4.233 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.772 2.462 6.080 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.242 4.087 5.114 1.00 0.00 C ATOM 169 CZ TYR A 10 1.275 3.747 6.038 1.00 0.00 C ATOM 170 OH TYR A 10 0.804 4.695 6.919 1.00 0.00 O ATOM 0 H TYR A 10 3.245 0.403 0.848 1.00 0.00 H new ATOM 0 HA TYR A 10 1.186 -0.527 2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.139 -0.024 3.840 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.584 1.265 2.740 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.852 0.509 5.226 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.462 3.403 3.512 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.014 2.198 6.803 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.634 5.093 5.082 1.00 0.00 H new ATOM 0 HH TYR A 10 1.261 5.547 6.758 1.00 0.00 H new ATOM 180 N TRP A 11 1.147 2.524 1.397 1.00 0.00 N ATOM 181 CA TRP A 11 0.252 3.663 1.223 1.00 0.00 C ATOM 182 C TRP A 11 -0.599 3.572 -0.044 1.00 0.00 C ATOM 183 O TRP A 11 -1.696 4.122 -0.082 1.00 0.00 O ATOM 184 CB TRP A 11 1.000 5.000 1.289 1.00 0.00 C ATOM 185 CG TRP A 11 2.036 5.229 0.231 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.338 4.829 0.251 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.861 5.968 -0.980 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.982 5.263 -0.882 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.093 5.962 -1.655 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.776 6.623 -1.562 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.273 6.597 -2.880 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.953 7.253 -2.778 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.194 7.234 -3.426 1.00 0.00 C ATOM 0 H TRP A 11 2.110 2.684 1.103 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.437 3.623 2.066 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.268 5.806 1.232 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.482 5.075 2.264 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.797 4.255 1.042 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.961 5.093 -1.110 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.186 6.637 -1.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.230 6.587 -3.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.122 7.768 -3.236 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.301 7.733 -4.378 1.00 0.00 H new ATOM 204 N LEU A 12 -0.137 2.845 -1.059 1.00 0.00 N ATOM 205 CA LEU A 12 -0.905 2.707 -2.296 1.00 0.00 C ATOM 206 C LEU A 12 -2.031 1.737 -2.053 1.00 0.00 C ATOM 207 O LEU A 12 -3.049 1.738 -2.738 1.00 0.00 O ATOM 208 CB LEU A 12 -0.021 2.197 -3.432 1.00 0.00 C ATOM 209 CG LEU A 12 1.085 3.152 -3.866 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.999 2.486 -4.879 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.477 4.409 -4.449 1.00 0.00 C ATOM 0 H LEU A 12 0.754 2.348 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.298 3.681 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.433 1.255 -3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.652 1.980 -4.294 1.00 0.00 H new ATOM 0 HG LEU A 12 1.682 3.418 -2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.782 3.184 -5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.452 1.601 -4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.420 2.195 -5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.272 5.088 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.135 4.150 -5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.144 4.895 -3.697 1.00 0.00 H new ATOM 223 N THR A 13 -1.807 0.920 -1.049 1.00 0.00 N ATOM 224 CA THR A 13 -2.729 -0.072 -0.609 1.00 0.00 C ATOM 225 C THR A 13 -3.666 0.501 0.464 1.00 0.00 C ATOM 226 O THR A 13 -4.668 -0.109 0.834 1.00 0.00 O ATOM 227 CB THR A 13 -1.889 -1.219 -0.048 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.962 -1.664 -1.045 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.737 -2.365 0.385 1.00 0.00 C ATOM 0 H THR A 13 -0.944 0.938 -0.505 1.00 0.00 H new ATOM 0 HA THR A 13 -3.363 -0.417 -1.426 1.00 0.00 H new ATOM 0 HB THR A 13 -1.355 -0.846 0.826 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.146 -1.990 -0.611 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.102 -3.159 0.778 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.427 -2.034 1.162 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.303 -2.741 -0.467 1.00 0.00 H new ATOM 237 N ASN A 14 -3.328 1.685 0.958 1.00 0.00 N ATOM 238 CA ASN A 14 -4.130 2.344 1.980 1.00 0.00 C ATOM 239 C ASN A 14 -4.999 3.461 1.407 1.00 0.00 C ATOM 240 O ASN A 14 -6.197 3.527 1.686 1.00 0.00 O ATOM 241 CB ASN A 14 -3.238 2.910 3.075 1.00 0.00 C ATOM 242 CG ASN A 14 -3.109 1.983 4.269 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.898 2.055 5.210 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.117 1.109 4.242 1.00 0.00 N ATOM 0 H ASN A 14 -2.503 2.209 0.667 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.792 1.585 2.397 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.247 3.106 2.665 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.641 3.867 3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.985 0.463 5.020 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.484 1.081 3.443 1.00 0.00 H new