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 X(o=0,f=-0.006) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -92:sc= 1.26 USER MOD Single : A 14 ASN : amide:sc= 1.04 K(o=1,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.133 2.270 2.144 1.00 0.00 N ATOM 47 CA LEU A 3 -12.532 1.048 2.670 1.00 0.00 C ATOM 48 C LEU A 3 -11.540 0.439 1.688 1.00 0.00 C ATOM 49 O LEU A 3 -10.372 0.234 2.015 1.00 0.00 O ATOM 50 CB LEU A 3 -13.626 0.042 2.969 1.00 0.00 C ATOM 51 CG LEU A 3 -13.274 -1.115 3.913 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.547 -1.800 4.382 1.00 0.00 C ATOM 53 CD2 LEU A 3 -12.372 -2.128 3.224 1.00 0.00 C ATOM 0 HA LEU A 3 -11.989 1.303 3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.473 0.580 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.962 -0.383 2.023 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.739 -0.706 4.770 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.293 -2.621 5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.174 -1.081 4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.089 -2.190 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.138 -2.937 3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.882 -2.534 2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.449 -1.640 2.912 1.00 0.00 H new ATOM 65 N ILE A 4 -12.025 0.140 0.494 1.00 0.00 N ATOM 66 CA ILE A 4 -11.212 -0.511 -0.525 1.00 0.00 C ATOM 67 C ILE A 4 -9.973 0.316 -0.843 1.00 0.00 C ATOM 68 O ILE A 4 -8.869 -0.217 -0.952 1.00 0.00 O ATOM 69 CB ILE A 4 -12.027 -0.762 -1.811 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.279 -1.580 -1.483 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.183 -1.478 -2.858 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.990 -2.898 -0.792 1.00 0.00 C ATOM 0 H ILE A 4 -12.983 0.338 0.204 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.894 -1.474 -0.126 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.329 0.201 -2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.934 -0.984 -0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.824 -1.777 -2.406 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.780 -1.644 -3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.316 -0.866 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.849 -2.437 -2.462 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.927 -3.418 -0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.362 -3.515 -1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.473 -2.710 0.149 1.00 0.00 H new ATOM 84 N HIS A 5 -10.153 1.623 -0.941 1.00 0.00 N ATOM 85 CA HIS A 5 -9.038 2.526 -1.205 1.00 0.00 C ATOM 86 C HIS A 5 -8.142 2.647 0.022 1.00 0.00 C ATOM 87 O HIS A 5 -6.965 2.995 -0.088 1.00 0.00 O ATOM 88 CB HIS A 5 -9.542 3.910 -1.627 1.00 0.00 C ATOM 89 CG HIS A 5 -10.119 3.945 -3.007 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.554 4.656 -4.041 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.227 3.360 -3.517 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.291 4.508 -5.123 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.312 3.725 -4.836 1.00 0.00 N ATOM 0 H HIS A 5 -11.057 2.084 -0.842 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.455 2.106 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.300 4.243 -0.917 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.717 4.620 -1.569 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.917 2.723 -2.984 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.092 4.954 -6.086 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.043 3.438 -5.487 1.00 0.00 H new ATOM 102 N ALA A 6 -8.697 2.341 1.189 1.00 0.00 N ATOM 103 CA ALA A 6 -7.945 2.424 2.430 1.00 0.00 C ATOM 104 C ALA A 6 -7.005 1.240 2.559 1.00 0.00 C ATOM 105 O ALA A 6 -5.803 1.406 2.771 1.00 0.00 O ATOM 106 CB ALA A 6 -8.883 2.481 3.623 1.00 0.00 C ATOM 0 H ALA A 6 -9.663 2.034 1.299 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.355 3.340 2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.300 2.543 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.524 3.359 3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.500 1.582 3.644 1.00 0.00 H new ATOM 112 N VAL A 7 -7.552 0.042 2.410 1.00 0.00 N ATOM 113 CA VAL A 7 -6.765 -1.167 2.558 1.00 0.00 C ATOM 114 C VAL A 7 -5.776 -1.331 1.402 1.00 0.00 C ATOM 115 O VAL A 7 -4.634 -1.728 1.622 1.00 0.00 O ATOM 116 CB VAL A 7 -7.659 -2.424 2.691 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.611 -2.551 1.515 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.810 -3.677 2.833 1.00 0.00 C ATOM 0 H VAL A 7 -8.535 -0.115 2.187 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.197 -1.065 3.483 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.258 -2.311 3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.225 -3.443 1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.254 -1.672 1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.039 -2.629 0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.459 -4.548 2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.176 -3.788 1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.185 -3.594 3.723 1.00 0.00 H new ATOM 128 N ARG A 8 -6.201 -1.003 0.180 1.00 0.00 N ATOM 129 CA ARG A 8 -5.324 -1.108 -0.981 1.00 0.00 C ATOM 130 C ARG A 8 -4.086 -0.246 -0.812 1.00 0.00 C ATOM 131 O ARG A 8 -2.966 -0.758 -0.808 1.00 0.00 O ATOM 132 CB ARG A 8 -6.059 -0.723 -2.266 1.00 0.00 C ATOM 133 CG ARG A 8 -6.585 -1.915 -3.045 1.00 0.00 C ATOM 134 CD ARG A 8 -7.604 -2.714 -2.250 1.00 0.00 C ATOM 135 NE ARG A 8 -8.086 -3.871 -2.996 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.986 -4.737 -2.536 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.491 -4.595 -1.316 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.377 -5.749 -3.297 1.00 0.00 N ATOM 0 H ARG A 8 -7.141 -0.665 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.013 -2.150 -1.059 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.892 -0.067 -2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.384 -0.152 -2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.041 -1.569 -3.973 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.753 -2.563 -3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.155 -3.046 -1.314 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.446 -2.073 -1.990 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.709 -4.027 -3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.189 -3.819 -0.726 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.180 -5.262 -0.969 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.988 -5.863 -4.233 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.067 -6.414 -2.947 1.00 0.00 H new ATOM 152 N GLY A 9 -4.294 1.054 -0.649 1.00 0.00 N ATOM 153 CA GLY A 9 -3.186 1.976 -0.477 1.00 0.00 C ATOM 154 C GLY A 9 -2.287 1.578 0.672 1.00 0.00 C ATOM 155 O GLY A 9 -1.081 1.820 0.641 1.00 0.00 O ATOM 0 H GLY A 9 -5.216 1.490 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.602 2.016 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.574 2.980 -0.302 1.00 0.00 H new ATOM 159 N TYR A 10 -2.880 0.956 1.681 1.00 0.00 N ATOM 160 CA TYR A 10 -2.136 0.461 2.826 1.00 0.00 C ATOM 161 C TYR A 10 -1.047 -0.521 2.396 1.00 0.00 C ATOM 162 O TYR A 10 0.135 -0.264 2.607 1.00 0.00 O ATOM 163 CB TYR A 10 -3.092 -0.191 3.833 1.00 0.00 C ATOM 164 CG TYR A 10 -2.414 -1.088 4.848 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.482 -0.587 5.749 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.713 -2.443 4.898 1.00 0.00 C ATOM 167 CE1 TYR A 10 -0.867 -1.413 6.672 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.104 -3.275 5.820 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.181 -2.756 6.702 1.00 0.00 C ATOM 170 OH TYR A 10 -0.567 -3.585 7.617 1.00 0.00 O ATOM 0 H TYR A 10 -3.884 0.782 1.728 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.644 1.307 3.307 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.633 0.593 4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.833 -0.775 3.287 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.234 0.464 5.728 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.433 -2.854 4.206 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.145 -1.009 7.366 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.351 -4.326 5.849 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.901 -4.500 7.506 1.00 0.00 H new ATOM 180 N TRP A 11 -1.424 -1.629 1.772 1.00 0.00 N ATOM 181 CA TRP A 11 -0.439 -2.647 1.439 1.00 0.00 C ATOM 182 C TRP A 11 0.398 -2.237 0.235 1.00 0.00 C ATOM 183 O TRP A 11 1.576 -2.576 0.152 1.00 0.00 O ATOM 184 CB TRP A 11 -1.084 -4.026 1.233 1.00 0.00 C ATOM 185 CG TRP A 11 -2.055 -4.141 0.097 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.391 -3.888 0.138 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.773 -4.592 -1.231 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.959 -4.145 -1.083 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.986 -4.574 -1.944 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.612 -5.001 -1.888 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -3.068 -4.956 -3.280 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.693 -5.378 -3.213 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.915 -5.354 -3.897 1.00 0.00 C ATOM 0 H TRP A 11 -2.381 -1.843 1.492 1.00 0.00 H new ATOM 0 HA TRP A 11 0.232 -2.734 2.293 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.289 -4.756 1.079 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.599 -4.304 2.153 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.927 -3.536 1.007 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.947 -4.034 -1.312 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.334 -5.022 -1.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.009 -4.939 -3.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.200 -5.697 -3.731 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.947 -5.656 -4.933 1.00 0.00 H new ATOM 204 N LEU A 12 -0.192 -1.471 -0.668 1.00 0.00 N ATOM 205 CA LEU A 12 0.512 -0.998 -1.854 1.00 0.00 C ATOM 206 C LEU A 12 1.698 -0.103 -1.492 1.00 0.00 C ATOM 207 O LEU A 12 2.680 -0.040 -2.226 1.00 0.00 O ATOM 208 CB LEU A 12 -0.458 -0.255 -2.766 1.00 0.00 C ATOM 209 CG LEU A 12 -1.516 -1.143 -3.422 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.592 -0.299 -4.081 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.871 -2.060 -4.446 1.00 0.00 C ATOM 0 H LEU A 12 -1.162 -1.161 -0.604 1.00 0.00 H new ATOM 0 HA LEU A 12 0.911 -1.866 -2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.960 0.520 -2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.111 0.249 -3.547 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.982 -1.751 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.334 -0.951 -4.542 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.074 0.327 -3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.141 0.334 -4.845 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.635 -2.687 -4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.383 -1.461 -5.215 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.131 -2.692 -3.954 1.00 0.00 H new ATOM 223 N THR A 13 1.608 0.584 -0.361 1.00 0.00 N ATOM 224 CA THR A 13 2.708 1.422 0.105 1.00 0.00 C ATOM 225 C THR A 13 3.654 0.636 1.009 1.00 0.00 C ATOM 226 O THR A 13 4.734 1.105 1.360 1.00 0.00 O ATOM 227 CB THR A 13 2.191 2.654 0.868 1.00 0.00 C ATOM 228 OG1 THR A 13 1.252 2.249 1.871 1.00 0.00 O ATOM 229 CG2 THR A 13 1.529 3.640 -0.077 1.00 0.00 C ATOM 0 H THR A 13 0.790 0.579 0.249 1.00 0.00 H new ATOM 0 HA THR A 13 3.250 1.754 -0.781 1.00 0.00 H new ATOM 0 HB THR A 13 3.043 3.143 1.340 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.345 2.284 1.503 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.172 4.502 0.487 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.251 3.969 -0.824 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.687 3.158 -0.574 1.00 0.00 H new ATOM 237 N ASN A 14 3.240 -0.563 1.380 1.00 0.00 N ATOM 238 CA ASN A 14 3.998 -1.385 2.316 1.00 0.00 C ATOM 239 C ASN A 14 4.803 -2.466 1.605 1.00 0.00 C ATOM 240 O ASN A 14 5.774 -2.983 2.151 1.00 0.00 O ATOM 241 CB ASN A 14 3.051 -2.007 3.332 1.00 0.00 C ATOM 242 CG ASN A 14 2.897 -1.152 4.572 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.642 -1.305 5.541 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.937 -0.250 4.557 1.00 0.00 N ATOM 0 H ASN A 14 2.378 -0.994 1.047 1.00 0.00 H new ATOM 0 HA ASN A 14 4.712 -0.740 2.829 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.074 -2.155 2.872 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.422 -2.992 3.616 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.790 0.352 5.367 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.340 -0.154 3.735 1.00 0.00 H new