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= -0.262 X(o=-0.26,f=-0.0018) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.297 -2.334 1.806 1.00 0.00 N ATOM 47 CA LEU A 3 11.870 -1.033 2.297 1.00 0.00 C ATOM 48 C LEU A 3 10.858 -0.375 1.368 1.00 0.00 C ATOM 49 O LEU A 3 9.678 -0.268 1.698 1.00 0.00 O ATOM 50 CB LEU A 3 13.070 -0.105 2.504 1.00 0.00 C ATOM 51 CG LEU A 3 12.715 1.317 2.943 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.886 1.292 4.218 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.977 2.143 3.139 1.00 0.00 C ATOM 0 HA LEU A 3 11.382 -1.203 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.728 -0.547 3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.635 -0.052 1.573 1.00 0.00 H new ATOM 0 HG LEU A 3 12.119 1.782 2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.643 2.313 4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.965 0.737 4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.455 0.809 5.012 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.707 3.152 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.599 1.681 3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.531 2.189 2.201 1.00 0.00 H new ATOM 65 N ILE A 4 11.322 0.044 0.206 1.00 0.00 N ATOM 66 CA ILE A 4 10.510 0.820 -0.727 1.00 0.00 C ATOM 67 C ILE A 4 9.257 0.064 -1.165 1.00 0.00 C ATOM 68 O ILE A 4 8.198 0.660 -1.372 1.00 0.00 O ATOM 69 CB ILE A 4 11.349 1.232 -1.950 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.424 2.233 -1.518 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.478 1.814 -3.054 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.873 3.538 -0.975 1.00 0.00 C ATOM 0 H ILE A 4 12.270 -0.141 -0.122 1.00 0.00 H new ATOM 0 HA ILE A 4 10.178 1.717 -0.204 1.00 0.00 H new ATOM 0 HB ILE A 4 11.830 0.342 -2.357 1.00 0.00 H new ATOM 0 HG12 ILE A 4 13.051 1.770 -0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.067 2.450 -2.371 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.104 2.094 -3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.748 1.070 -3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.958 2.696 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.698 4.191 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.271 4.026 -1.742 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.254 3.336 -0.101 1.00 0.00 H new ATOM 84 N HIS A 5 9.364 -1.252 -1.256 1.00 0.00 N ATOM 85 CA HIS A 5 8.241 -2.076 -1.695 1.00 0.00 C ATOM 86 C HIS A 5 7.241 -2.242 -0.565 1.00 0.00 C ATOM 87 O HIS A 5 6.075 -2.561 -0.789 1.00 0.00 O ATOM 88 CB HIS A 5 8.728 -3.439 -2.188 1.00 0.00 C ATOM 89 CG HIS A 5 9.723 -3.334 -3.297 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.442 -3.650 -4.607 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.005 -2.911 -3.279 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.513 -3.426 -5.348 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.475 -2.977 -4.565 1.00 0.00 N ATOM 0 H HIS A 5 10.212 -1.774 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 5 7.747 -1.573 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.175 -3.982 -1.356 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.873 -4.024 -2.528 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.558 -2.582 -2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.588 -3.584 -6.414 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.415 -2.721 -4.867 1.00 0.00 H new ATOM 102 N ALA A 6 7.707 -1.999 0.649 1.00 0.00 N ATOM 103 CA ALA A 6 6.855 -2.028 1.817 1.00 0.00 C ATOM 104 C ALA A 6 6.204 -0.675 1.970 1.00 0.00 C ATOM 105 O ALA A 6 5.052 -0.563 2.372 1.00 0.00 O ATOM 106 CB ALA A 6 7.669 -2.364 3.050 1.00 0.00 C ATOM 0 H ALA A 6 8.683 -1.777 0.848 1.00 0.00 H new ATOM 0 HA ALA A 6 6.089 -2.794 1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.016 -2.383 3.923 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.134 -3.342 2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.443 -1.610 3.192 1.00 0.00 H new ATOM 112 N VAL A 7 6.980 0.348 1.636 1.00 0.00 N ATOM 113 CA VAL A 7 6.517 1.720 1.630 1.00 0.00 C ATOM 114 C VAL A 7 5.389 1.912 0.639 1.00 0.00 C ATOM 115 O VAL A 7 4.277 2.272 1.010 1.00 0.00 O ATOM 116 CB VAL A 7 7.671 2.683 1.278 1.00 0.00 C ATOM 117 CG1 VAL A 7 7.156 4.069 0.903 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.648 2.761 2.432 1.00 0.00 C ATOM 0 H VAL A 7 7.956 0.243 1.360 1.00 0.00 H new ATOM 0 HA VAL A 7 6.150 1.944 2.631 1.00 0.00 H new ATOM 0 HB VAL A 7 8.188 2.288 0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.998 4.717 0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.499 3.991 0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.602 4.491 1.742 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.459 3.442 2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.133 3.127 3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.056 1.770 2.631 1.00 0.00 H new ATOM 128 N ARG A 8 5.679 1.657 -0.623 1.00 0.00 N ATOM 129 CA ARG A 8 4.707 1.861 -1.678 1.00 0.00 C ATOM 130 C ARG A 8 3.517 0.935 -1.498 1.00 0.00 C ATOM 131 O ARG A 8 2.374 1.342 -1.682 1.00 0.00 O ATOM 132 CB ARG A 8 5.369 1.665 -3.034 1.00 0.00 C ATOM 133 CG ARG A 8 6.452 2.694 -3.309 1.00 0.00 C ATOM 134 CD ARG A 8 7.085 2.498 -4.677 1.00 0.00 C ATOM 135 NE ARG A 8 6.127 2.676 -5.770 1.00 0.00 N ATOM 136 CZ ARG A 8 6.458 2.620 -7.061 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.717 2.402 -7.417 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.533 2.796 -7.996 1.00 0.00 N ATOM 0 H ARG A 8 6.583 1.307 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 8 4.332 2.883 -1.626 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.802 0.666 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.612 1.722 -3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.026 3.695 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.221 2.626 -2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.905 3.205 -4.799 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.515 1.498 -4.735 1.00 0.00 H new ATOM 0 HE ARG A 8 5.151 2.853 -5.531 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.435 2.277 -6.703 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.968 2.360 -8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.565 2.975 -7.729 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.790 2.752 -8.982 1.00 0.00 H new ATOM 152 N GLY A 9 3.788 -0.294 -1.085 1.00 0.00 N ATOM 153 CA GLY A 9 2.721 -1.238 -0.812 1.00 0.00 C ATOM 154 C GLY A 9 1.940 -0.873 0.436 1.00 0.00 C ATOM 155 O GLY A 9 0.880 -1.437 0.701 1.00 0.00 O ATOM 0 H GLY A 9 4.729 -0.656 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.043 -1.275 -1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.142 -2.237 -0.696 1.00 0.00 H new ATOM 159 N TYR A 10 2.466 0.075 1.198 1.00 0.00 N ATOM 160 CA TYR A 10 1.815 0.560 2.400 1.00 0.00 C ATOM 161 C TYR A 10 0.750 1.593 2.050 1.00 0.00 C ATOM 162 O TYR A 10 -0.427 1.399 2.348 1.00 0.00 O ATOM 163 CB TYR A 10 2.874 1.139 3.357 1.00 0.00 C ATOM 164 CG TYR A 10 2.418 2.288 4.226 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.962 3.550 4.044 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.467 2.119 5.225 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.575 4.616 4.828 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.070 3.183 6.013 1.00 0.00 C ATOM 169 CZ TYR A 10 1.630 4.428 5.811 1.00 0.00 C ATOM 170 OH TYR A 10 1.244 5.488 6.596 1.00 0.00 O ATOM 0 H TYR A 10 3.357 0.528 0.998 1.00 0.00 H new ATOM 0 HA TYR A 10 1.312 -0.266 2.902 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.228 0.337 4.005 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.727 1.472 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.703 3.701 3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.032 1.144 5.388 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.010 5.592 4.672 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.326 3.041 6.783 1.00 0.00 H new ATOM 0 HH TYR A 10 0.569 5.189 7.241 1.00 0.00 H new ATOM 180 N TRP A 11 1.143 2.677 1.393 1.00 0.00 N ATOM 181 CA TRP A 11 0.200 3.754 1.133 1.00 0.00 C ATOM 182 C TRP A 11 -0.704 3.457 -0.063 1.00 0.00 C ATOM 183 O TRP A 11 -1.887 3.781 -0.031 1.00 0.00 O ATOM 184 CB TRP A 11 0.899 5.116 0.988 1.00 0.00 C ATOM 185 CG TRP A 11 1.953 5.200 -0.073 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.231 4.731 -0.001 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.835 5.841 -1.350 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.910 5.026 -1.157 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.075 5.704 -2.001 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.801 6.511 -2.009 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.309 6.210 -3.275 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.033 7.014 -3.275 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.279 6.863 -3.896 1.00 0.00 C ATOM 0 H TRP A 11 2.087 2.832 1.038 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.443 3.815 2.011 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.141 5.871 0.781 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.353 5.374 1.945 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.649 4.203 0.844 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.880 4.779 -1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.163 6.634 -1.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.268 6.092 -3.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.240 7.532 -3.794 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.430 7.270 -4.885 1.00 0.00 H new ATOM 204 N LEU A 12 -0.174 2.810 -1.096 1.00 0.00 N ATOM 205 CA LEU A 12 -0.974 2.495 -2.282 1.00 0.00 C ATOM 206 C LEU A 12 -2.128 1.558 -1.941 1.00 0.00 C ATOM 207 O LEU A 12 -3.182 1.604 -2.573 1.00 0.00 O ATOM 208 CB LEU A 12 -0.108 1.866 -3.372 1.00 0.00 C ATOM 209 CG LEU A 12 0.947 2.792 -3.969 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.865 2.027 -4.909 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.281 3.945 -4.702 1.00 0.00 C ATOM 0 H LEU A 12 0.795 2.495 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.386 3.434 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.391 0.990 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.757 1.514 -4.174 1.00 0.00 H new ATOM 0 HG LEU A 12 1.550 3.195 -3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.610 2.707 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.367 1.231 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.278 1.595 -5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.045 4.598 -5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.344 3.553 -5.504 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.336 4.511 -4.005 1.00 0.00 H new ATOM 223 N THR A 13 -1.925 0.724 -0.934 1.00 0.00 N ATOM 224 CA THR A 13 -2.945 -0.231 -0.514 1.00 0.00 C ATOM 225 C THR A 13 -3.899 0.407 0.495 1.00 0.00 C ATOM 226 O THR A 13 -4.936 -0.161 0.846 1.00 0.00 O ATOM 227 CB THR A 13 -2.296 -1.487 0.108 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.084 -2.649 -0.184 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.145 -1.352 1.617 1.00 0.00 C ATOM 0 H THR A 13 -1.063 0.687 -0.390 1.00 0.00 H new ATOM 0 HA THR A 13 -3.510 -0.526 -1.398 1.00 0.00 H new ATOM 0 HB THR A 13 -1.304 -1.591 -0.331 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.662 -3.439 0.214 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.685 -2.255 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.515 -0.492 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.127 -1.213 2.070 1.00 0.00 H new ATOM 237 N ASN A 14 -3.535 1.585 0.965 1.00 0.00 N ATOM 238 CA ASN A 14 -4.310 2.270 1.986 1.00 0.00 C ATOM 239 C ASN A 14 -5.168 3.401 1.420 1.00 0.00 C ATOM 240 O ASN A 14 -6.322 3.560 1.818 1.00 0.00 O ATOM 241 CB ASN A 14 -3.385 2.802 3.067 1.00 0.00 C ATOM 242 CG ASN A 14 -3.310 1.881 4.269 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.141 1.952 5.176 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.304 1.023 4.299 1.00 0.00 N ATOM 0 H ASN A 14 -2.705 2.090 0.656 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.996 1.539 2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.386 2.936 2.653 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.732 3.785 3.387 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.197 0.391 5.092 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.636 0.994 3.529 1.00 0.00 H new