USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 130:sc= -0.104 USER MOD Single : A 11 MET CE :methyl 179:sc= 0 (180deg=-0.0214) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 3.589 -10.182 -14.115 1.00 0.00 N ATOM 51 CA LEU A 4 2.132 -10.290 -14.274 1.00 0.00 C ATOM 52 C LEU A 4 1.359 -10.307 -12.932 1.00 0.00 C ATOM 53 O LEU A 4 1.115 -11.372 -12.367 1.00 0.00 O ATOM 54 CB LEU A 4 1.808 -11.616 -15.046 1.00 0.00 C ATOM 55 CG LEU A 4 1.496 -11.398 -16.528 1.00 0.00 C ATOM 56 CD1 LEU A 4 2.752 -11.352 -17.393 1.00 0.00 C ATOM 57 CD2 LEU A 4 0.542 -12.462 -17.072 1.00 0.00 C ATOM 0 HA LEU A 4 1.809 -9.404 -14.820 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.656 -12.295 -14.957 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.957 -12.105 -14.572 1.00 0.00 H new ATOM 0 HG LEU A 4 1.010 -10.424 -16.583 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.471 -11.195 -18.434 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.392 -10.533 -17.063 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.292 -12.294 -17.301 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.347 -12.270 -18.127 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.994 -13.448 -16.960 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.396 -12.428 -16.517 1.00 0.00 H new ATOM 69 N GLN A 5 0.980 -9.108 -12.402 1.00 0.00 N ATOM 70 CA GLN A 5 0.266 -8.779 -11.174 1.00 0.00 C ATOM 71 C GLN A 5 -1.037 -9.502 -10.788 1.00 0.00 C ATOM 72 O GLN A 5 -1.011 -10.578 -10.191 1.00 0.00 O ATOM 73 CB GLN A 5 0.016 -7.234 -11.207 1.00 0.00 C ATOM 74 CG GLN A 5 1.266 -6.342 -11.410 1.00 0.00 C ATOM 75 CD GLN A 5 2.255 -6.522 -10.269 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.147 -5.918 -9.212 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.255 -7.396 -10.441 1.00 0.00 N ATOM 0 H GLN A 5 1.208 -8.252 -12.908 1.00 0.00 H new ATOM 0 HA GLN A 5 0.926 -9.152 -10.391 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.692 -7.019 -12.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.463 -6.945 -10.272 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.747 -6.593 -12.356 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.965 -5.296 -11.473 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.346 -7.900 -11.323 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.926 -7.557 -9.690 1.00 0.00 H new ATOM 86 N ASP A 6 -2.210 -8.906 -11.114 1.00 0.00 N ATOM 87 CA ASP A 6 -3.553 -9.402 -10.839 1.00 0.00 C ATOM 88 C ASP A 6 -4.173 -9.889 -12.143 1.00 0.00 C ATOM 89 O ASP A 6 -4.405 -11.081 -12.338 1.00 0.00 O ATOM 90 CB ASP A 6 -4.428 -8.286 -10.153 1.00 0.00 C ATOM 91 CG ASP A 6 -4.009 -6.866 -10.547 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.723 -6.667 -11.763 1.00 0.00 O ATOM 93 OD2 ASP A 6 -3.941 -5.993 -9.644 1.00 0.00 O ATOM 0 H ASP A 6 -2.229 -8.012 -11.606 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.506 -10.238 -10.141 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.474 -8.437 -10.421 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.358 -8.392 -9.070 1.00 0.00 H new ATOM 98 N ASP A 7 -4.447 -8.934 -13.064 1.00 0.00 N ATOM 99 CA ASP A 7 -5.036 -9.136 -14.384 1.00 0.00 C ATOM 100 C ASP A 7 -3.945 -9.382 -15.429 1.00 0.00 C ATOM 101 O ASP A 7 -4.027 -10.300 -16.244 1.00 0.00 O ATOM 102 CB ASP A 7 -5.888 -7.877 -14.766 1.00 0.00 C ATOM 103 CG ASP A 7 -7.344 -8.106 -14.410 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.898 -9.132 -14.882 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.930 -7.253 -13.696 1.00 0.00 O ATOM 0 H ASP A 7 -4.247 -7.950 -12.883 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.681 -10.015 -14.359 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.511 -7.000 -14.241 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.794 -7.674 -15.833 1.00 0.00 H new ATOM 110 N TYR A 8 -2.886 -8.533 -15.400 1.00 0.00 N ATOM 111 CA TYR A 8 -1.746 -8.587 -16.293 1.00 0.00 C ATOM 112 C TYR A 8 -0.696 -7.598 -15.710 1.00 0.00 C ATOM 113 O TYR A 8 -0.840 -7.130 -14.581 1.00 0.00 O ATOM 114 CB TYR A 8 -2.204 -8.319 -17.813 1.00 0.00 C ATOM 115 CG TYR A 8 -0.998 -8.395 -18.682 1.00 0.00 C ATOM 116 CD1 TYR A 8 -0.332 -9.577 -18.789 1.00 0.00 C ATOM 117 CD2 TYR A 8 -0.466 -7.280 -19.277 1.00 0.00 C ATOM 118 CE1 TYR A 8 0.848 -9.650 -19.458 1.00 0.00 C ATOM 119 CE2 TYR A 8 0.716 -7.352 -19.945 1.00 0.00 C ATOM 120 CZ TYR A 8 1.388 -8.538 -20.046 1.00 0.00 C ATOM 121 OH TYR A 8 2.609 -8.625 -20.730 1.00 0.00 O ATOM 0 H TYR A 8 -2.820 -7.773 -14.723 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.281 -9.571 -16.348 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.943 -9.058 -18.123 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.675 -7.340 -17.901 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.746 -10.466 -18.337 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.990 -6.338 -19.215 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.366 -10.595 -19.527 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.128 -6.463 -20.400 1.00 0.00 H new ATOM 0 HH TYR A 8 2.518 -8.215 -21.616 1.00 0.00 H new ATOM 131 N GLU A 9 0.369 -7.270 -16.507 1.00 0.00 N ATOM 132 CA GLU A 9 1.501 -6.383 -16.294 1.00 0.00 C ATOM 133 C GLU A 9 1.298 -5.242 -17.292 1.00 0.00 C ATOM 134 O GLU A 9 0.169 -4.776 -17.438 1.00 0.00 O ATOM 135 CB GLU A 9 2.908 -7.039 -16.385 1.00 0.00 C ATOM 136 CG GLU A 9 4.010 -6.204 -15.654 1.00 0.00 C ATOM 137 CD GLU A 9 5.189 -5.922 -16.560 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.870 -5.479 -17.690 1.00 0.00 O ATOM 139 OE2 GLU A 9 6.371 -6.121 -16.172 1.00 0.00 O ATOM 0 H GLU A 9 0.437 -7.693 -17.432 1.00 0.00 H new ATOM 0 HA GLU A 9 1.509 -6.038 -15.260 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.867 -8.038 -15.952 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.183 -7.157 -17.433 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.584 -5.263 -15.307 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.350 -6.744 -14.771 1.00 0.00 H new ATOM 146 N ASP A 10 2.341 -4.751 -18.015 1.00 0.00 N ATOM 147 CA ASP A 10 2.176 -3.669 -18.978 1.00 0.00 C ATOM 148 C ASP A 10 3.249 -3.724 -20.078 1.00 0.00 C ATOM 149 O ASP A 10 3.950 -2.752 -20.359 1.00 0.00 O ATOM 150 CB ASP A 10 2.100 -2.264 -18.274 1.00 0.00 C ATOM 151 CG ASP A 10 1.024 -1.361 -18.873 1.00 0.00 C ATOM 152 OD1 ASP A 10 0.747 -1.459 -20.097 1.00 0.00 O ATOM 153 OD2 ASP A 10 0.470 -0.550 -18.082 1.00 0.00 O ATOM 0 H ASP A 10 3.297 -5.098 -17.937 1.00 0.00 H new ATOM 0 HA ASP A 10 1.215 -3.814 -19.472 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.900 -2.405 -17.212 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.068 -1.770 -18.353 1.00 0.00 H new ATOM 158 N MET A 11 3.401 -4.900 -20.754 1.00 0.00 N ATOM 159 CA MET A 11 4.365 -5.133 -21.837 1.00 0.00 C ATOM 160 C MET A 11 3.607 -5.213 -23.170 1.00 0.00 C ATOM 161 O MET A 11 4.176 -5.460 -24.234 1.00 0.00 O ATOM 162 CB MET A 11 5.218 -6.416 -21.600 1.00 0.00 C ATOM 163 CG MET A 11 6.341 -6.223 -20.570 1.00 0.00 C ATOM 164 SD MET A 11 7.847 -5.417 -21.198 1.00 0.00 S ATOM 165 CE MET A 11 8.243 -4.664 -19.592 1.00 0.00 C ATOM 0 H MET A 11 2.836 -5.723 -20.545 1.00 0.00 H new ATOM 0 HA MET A 11 5.067 -4.299 -21.862 1.00 0.00 H new ATOM 0 HB2 MET A 11 4.564 -7.221 -21.266 1.00 0.00 H new ATOM 0 HB3 MET A 11 5.655 -6.732 -22.547 1.00 0.00 H new ATOM 0 HG2 MET A 11 5.952 -5.632 -19.740 1.00 0.00 H new ATOM 0 HG3 MET A 11 6.613 -7.199 -20.167 1.00 0.00 H new ATOM 0 HE1 MET A 11 9.170 -4.097 -19.675 1.00 0.00 H new ATOM 0 HE2 MET A 11 7.435 -3.996 -19.294 1.00 0.00 H new ATOM 0 HE3 MET A 11 8.362 -5.447 -18.843 1.00 0.00 H new