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= -0.327 X(o=-0.33,f=-0.0024) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 164:sc= 1.24 USER MOD Single : A 14 ASN : amide:sc= 1.18 K(o=1.2,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.418 -2.008 1.809 1.00 0.00 N ATOM 47 CA LEU A 3 11.829 -0.805 2.377 1.00 0.00 C ATOM 48 C LEU A 3 10.777 -0.207 1.451 1.00 0.00 C ATOM 49 O LEU A 3 9.586 -0.246 1.745 1.00 0.00 O ATOM 50 CB LEU A 3 12.910 0.232 2.693 1.00 0.00 C ATOM 51 CG LEU A 3 12.388 1.580 3.196 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.485 1.390 4.404 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.545 2.506 3.533 1.00 0.00 C ATOM 0 HA LEU A 3 11.335 -1.090 3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.582 -0.183 3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.503 0.402 1.794 1.00 0.00 H new ATOM 0 HG LEU A 3 11.800 2.038 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.125 2.361 4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.636 0.764 4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.046 0.909 5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.156 3.460 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.160 2.052 4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.150 2.671 2.642 1.00 0.00 H new ATOM 65 N ILE A 4 11.223 0.323 0.328 1.00 0.00 N ATOM 66 CA ILE A 4 10.351 1.041 -0.599 1.00 0.00 C ATOM 67 C ILE A 4 9.218 0.158 -1.122 1.00 0.00 C ATOM 68 O ILE A 4 8.101 0.627 -1.341 1.00 0.00 O ATOM 69 CB ILE A 4 11.170 1.613 -1.770 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.074 2.741 -1.260 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.269 2.096 -2.901 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.321 3.921 -0.679 1.00 0.00 C ATOM 0 H ILE A 4 12.196 0.271 0.028 1.00 0.00 H new ATOM 0 HA ILE A 4 9.894 1.863 -0.047 1.00 0.00 H new ATOM 0 HB ILE A 4 11.793 0.818 -2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.743 2.340 -0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.699 3.091 -2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.882 2.493 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.673 1.262 -3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.607 2.878 -2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.032 4.675 -0.341 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.672 4.350 -1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.717 3.587 0.165 1.00 0.00 H new ATOM 84 N HIS A 5 9.498 -1.125 -1.281 1.00 0.00 N ATOM 85 CA HIS A 5 8.508 -2.061 -1.805 1.00 0.00 C ATOM 86 C HIS A 5 7.460 -2.361 -0.741 1.00 0.00 C ATOM 87 O HIS A 5 6.362 -2.831 -1.036 1.00 0.00 O ATOM 88 CB HIS A 5 9.185 -3.347 -2.285 1.00 0.00 C ATOM 89 CG HIS A 5 10.235 -3.098 -3.324 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.087 -3.422 -4.653 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.453 -2.521 -3.214 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.166 -3.051 -5.316 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.012 -2.502 -4.465 1.00 0.00 N ATOM 0 H HIS A 5 10.400 -1.545 -1.056 1.00 0.00 H new ATOM 0 HA HIS A 5 8.010 -1.605 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.637 -3.854 -1.433 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.430 -4.019 -2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.903 -2.144 -2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.329 -3.176 -6.376 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.931 -2.126 -4.700 1.00 0.00 H new ATOM 102 N ALA A 6 7.815 -2.068 0.500 1.00 0.00 N ATOM 103 CA ALA A 6 6.902 -2.192 1.615 1.00 0.00 C ATOM 104 C ALA A 6 6.164 -0.880 1.799 1.00 0.00 C ATOM 105 O ALA A 6 4.985 -0.854 2.138 1.00 0.00 O ATOM 106 CB ALA A 6 7.671 -2.544 2.874 1.00 0.00 C ATOM 0 H ALA A 6 8.745 -1.738 0.758 1.00 0.00 H new ATOM 0 HA ALA A 6 6.182 -2.986 1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.978 -2.636 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.192 -3.490 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.396 -1.759 3.089 1.00 0.00 H new ATOM 112 N VAL A 7 6.894 0.202 1.563 1.00 0.00 N ATOM 113 CA VAL A 7 6.353 1.549 1.606 1.00 0.00 C ATOM 114 C VAL A 7 5.217 1.717 0.612 1.00 0.00 C ATOM 115 O VAL A 7 4.104 2.080 0.977 1.00 0.00 O ATOM 116 CB VAL A 7 7.455 2.586 1.296 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.867 3.942 0.926 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.397 2.708 2.478 1.00 0.00 C ATOM 0 H VAL A 7 7.887 0.166 1.334 1.00 0.00 H new ATOM 0 HA VAL A 7 5.969 1.715 2.612 1.00 0.00 H new ATOM 0 HB VAL A 7 8.016 2.235 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.674 4.643 0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.238 3.837 0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.268 4.317 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.171 3.441 2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.838 3.030 3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.859 1.741 2.676 1.00 0.00 H new ATOM 128 N ARG A 8 5.503 1.443 -0.646 1.00 0.00 N ATOM 129 CA ARG A 8 4.523 1.619 -1.698 1.00 0.00 C ATOM 130 C ARG A 8 3.378 0.631 -1.530 1.00 0.00 C ATOM 131 O ARG A 8 2.226 0.950 -1.807 1.00 0.00 O ATOM 132 CB ARG A 8 5.200 1.479 -3.054 1.00 0.00 C ATOM 133 CG ARG A 8 6.234 2.566 -3.300 1.00 0.00 C ATOM 134 CD ARG A 8 6.908 2.418 -4.655 1.00 0.00 C ATOM 135 NE ARG A 8 5.950 2.428 -5.761 1.00 0.00 N ATOM 136 CZ ARG A 8 6.135 3.084 -6.907 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.233 3.809 -7.101 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.217 3.011 -7.863 1.00 0.00 N ATOM 0 H ARG A 8 6.408 1.097 -0.964 1.00 0.00 H new ATOM 0 HA ARG A 8 4.095 2.620 -1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.681 0.503 -3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.445 1.515 -3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.754 3.543 -3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.989 2.532 -2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.624 3.228 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.473 1.486 -4.676 1.00 0.00 H new ATOM 0 HE ARG A 8 5.085 1.899 -5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.942 3.866 -6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.366 4.308 -7.981 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.374 2.455 -7.719 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.354 3.511 -8.741 1.00 0.00 H new ATOM 152 N GLY A 9 3.694 -0.550 -1.021 1.00 0.00 N ATOM 153 CA GLY A 9 2.663 -1.515 -0.705 1.00 0.00 C ATOM 154 C GLY A 9 1.937 -1.161 0.576 1.00 0.00 C ATOM 155 O GLY A 9 1.027 -1.868 1.000 1.00 0.00 O ATOM 0 H GLY A 9 4.646 -0.857 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.948 -1.566 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.109 -2.505 -0.609 1.00 0.00 H new ATOM 159 N TYR A 10 2.373 -0.088 1.212 1.00 0.00 N ATOM 160 CA TYR A 10 1.692 0.456 2.363 1.00 0.00 C ATOM 161 C TYR A 10 0.694 1.538 1.941 1.00 0.00 C ATOM 162 O TYR A 10 -0.511 1.372 2.116 1.00 0.00 O ATOM 163 CB TYR A 10 2.725 0.994 3.363 1.00 0.00 C ATOM 164 CG TYR A 10 2.238 2.119 4.243 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.195 1.945 5.143 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.843 3.362 4.169 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.768 2.986 5.945 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.426 4.408 4.964 1.00 0.00 C ATOM 169 CZ TYR A 10 1.387 4.217 5.852 1.00 0.00 C ATOM 170 OH TYR A 10 0.967 5.257 6.652 1.00 0.00 O ATOM 0 H TYR A 10 3.210 0.428 0.941 1.00 0.00 H new ATOM 0 HA TYR A 10 1.120 -0.333 2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.054 0.172 3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.599 1.338 2.809 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.711 0.983 5.217 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.657 3.515 3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.045 2.838 6.640 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.909 5.371 4.892 1.00 0.00 H new ATOM 0 HH TYR A 10 1.507 6.053 6.464 1.00 0.00 H new ATOM 180 N TRP A 11 1.186 2.626 1.350 1.00 0.00 N ATOM 181 CA TRP A 11 0.342 3.795 1.125 1.00 0.00 C ATOM 182 C TRP A 11 -0.559 3.656 -0.101 1.00 0.00 C ATOM 183 O TRP A 11 -1.607 4.294 -0.164 1.00 0.00 O ATOM 184 CB TRP A 11 1.162 5.093 1.061 1.00 0.00 C ATOM 185 CG TRP A 11 2.175 5.181 -0.043 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.456 4.716 -0.026 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.999 5.821 -1.309 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.083 5.012 -1.212 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.208 5.693 -2.016 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.932 6.482 -1.914 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.379 6.207 -3.298 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.100 6.994 -3.186 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.317 6.854 -3.867 1.00 0.00 C ATOM 0 H TRP A 11 2.148 2.721 1.024 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.315 3.855 1.993 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.471 5.930 0.960 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.679 5.219 2.012 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.912 4.191 0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.043 4.765 -1.454 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.010 6.592 -1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.316 6.099 -3.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.280 7.510 -3.663 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.418 7.265 -4.861 1.00 0.00 H new ATOM 204 N LEU A 12 -0.194 2.808 -1.055 1.00 0.00 N ATOM 205 CA LEU A 12 -1.031 2.605 -2.232 1.00 0.00 C ATOM 206 C LEU A 12 -2.184 1.716 -1.839 1.00 0.00 C ATOM 207 O LEU A 12 -3.322 1.893 -2.269 1.00 0.00 O ATOM 208 CB LEU A 12 -0.232 1.959 -3.363 1.00 0.00 C ATOM 209 CG LEU A 12 0.907 2.813 -3.909 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.751 2.018 -4.891 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.351 4.053 -4.573 1.00 0.00 C ATOM 0 H LEU A 12 0.664 2.256 -1.039 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.397 3.566 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.179 1.015 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.913 1.721 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 12 1.546 3.114 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.558 2.646 -5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.173 1.148 -4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.128 1.689 -5.723 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.171 4.657 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.305 3.763 -5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.215 4.633 -3.844 1.00 0.00 H new ATOM 223 N THR A 13 -1.849 0.785 -0.974 1.00 0.00 N ATOM 224 CA THR A 13 -2.768 -0.148 -0.402 1.00 0.00 C ATOM 225 C THR A 13 -3.686 0.531 0.620 1.00 0.00 C ATOM 226 O THR A 13 -4.678 -0.044 1.070 1.00 0.00 O ATOM 227 CB THR A 13 -1.923 -1.230 0.264 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.928 -1.683 -0.664 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.753 -2.393 0.698 1.00 0.00 C ATOM 0 H THR A 13 -0.892 0.660 -0.644 1.00 0.00 H new ATOM 0 HA THR A 13 -3.419 -0.569 -1.168 1.00 0.00 H new ATOM 0 HB THR A 13 -1.458 -0.799 1.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.234 -2.181 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.114 -3.141 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.504 -2.057 1.413 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.248 -2.831 -0.169 1.00 0.00 H new ATOM 237 N ASN A 14 -3.344 1.759 0.985 1.00 0.00 N ATOM 238 CA ASN A 14 -4.156 2.533 1.911 1.00 0.00 C ATOM 239 C ASN A 14 -5.010 3.571 1.191 1.00 0.00 C ATOM 240 O ASN A 14 -6.213 3.656 1.433 1.00 0.00 O ATOM 241 CB ASN A 14 -3.280 3.220 2.950 1.00 0.00 C ATOM 242 CG ASN A 14 -3.136 2.410 4.226 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.921 2.564 5.161 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.139 1.543 4.277 1.00 0.00 N ATOM 0 H ASN A 14 -2.508 2.240 0.653 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.826 1.832 2.409 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.292 3.399 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.705 4.195 3.190 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.000 0.974 5.112 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.509 1.443 3.481 1.00 0.00 H new