USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.296 K(o=-0.3,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 116 N MET A 10 -1.167 -12.562 -2.120 1.00 0.00 N ATOM 117 CA MET A 10 -2.216 -11.758 -2.746 1.00 0.00 C ATOM 118 C MET A 10 -2.802 -10.756 -1.775 1.00 0.00 C ATOM 119 O MET A 10 -3.367 -9.773 -2.227 1.00 0.00 O ATOM 120 CB MET A 10 -3.338 -12.671 -3.313 1.00 0.00 C ATOM 121 CG MET A 10 -4.330 -11.926 -4.242 1.00 0.00 C ATOM 122 SD MET A 10 -5.452 -13.140 -5.013 1.00 0.00 S ATOM 123 CE MET A 10 -4.481 -13.681 -6.460 1.00 0.00 C ATOM 0 HA MET A 10 -1.759 -11.205 -3.567 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.882 -13.493 -3.865 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.891 -13.112 -2.483 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.902 -11.194 -3.672 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.786 -11.376 -5.010 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.048 -14.424 -7.021 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.273 -12.823 -7.100 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.541 -14.119 -6.124 1.00 0.00 H new ATOM 133 N ASN A 11 -2.691 -10.964 -0.442 1.00 0.00 N ATOM 134 CA ASN A 11 -3.151 -9.946 0.501 1.00 0.00 C ATOM 135 C ASN A 11 -2.098 -8.869 0.667 1.00 0.00 C ATOM 136 O ASN A 11 -2.460 -7.704 0.728 1.00 0.00 O ATOM 137 CB ASN A 11 -3.481 -10.581 1.880 1.00 0.00 C ATOM 138 CG ASN A 11 -4.277 -11.861 1.745 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.868 -12.865 2.306 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.414 -11.875 1.014 1.00 0.00 N ATOM 0 H ASN A 11 -2.298 -11.803 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.059 -9.497 0.100 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.554 -10.787 2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.044 -9.867 2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.951 -12.738 0.922 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.735 -11.023 0.555 1.00 0.00 H new ATOM 147 N THR A 12 -0.794 -9.223 0.749 1.00 0.00 N ATOM 148 CA THR A 12 0.228 -8.202 0.974 1.00 0.00 C ATOM 149 C THR A 12 0.227 -7.205 -0.161 1.00 0.00 C ATOM 150 O THR A 12 0.311 -6.019 0.110 1.00 0.00 O ATOM 151 CB THR A 12 1.664 -8.784 1.095 1.00 0.00 C ATOM 152 OG1 THR A 12 1.935 -9.558 -0.085 1.00 0.00 O ATOM 153 CG2 THR A 12 1.832 -9.643 2.379 1.00 0.00 C ATOM 0 H THR A 12 -0.443 -10.177 0.665 1.00 0.00 H new ATOM 0 HA THR A 12 -0.029 -7.729 1.922 1.00 0.00 H new ATOM 0 HB THR A 12 2.380 -7.966 1.178 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.839 -9.933 -0.030 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.849 -10.031 2.426 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.638 -9.027 3.257 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.127 -10.474 2.356 1.00 0.00 H new ATOM 161 N ILE A 13 0.138 -7.644 -1.438 1.00 0.00 N ATOM 162 CA ILE A 13 0.135 -6.673 -2.534 1.00 0.00 C ATOM 163 C ILE A 13 -0.939 -5.634 -2.302 1.00 0.00 C ATOM 164 O ILE A 13 -0.723 -4.480 -2.635 1.00 0.00 O ATOM 165 CB ILE A 13 -0.051 -7.270 -3.968 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.465 -7.901 -4.148 1.00 0.00 C ATOM 167 CG2 ILE A 13 1.086 -8.275 -4.306 1.00 0.00 C ATOM 168 CD1 ILE A 13 -1.717 -8.550 -5.534 1.00 0.00 C ATOM 0 H ILE A 13 0.070 -8.622 -1.718 1.00 0.00 H new ATOM 0 HA ILE A 13 1.135 -6.240 -2.516 1.00 0.00 H new ATOM 0 HB ILE A 13 0.019 -6.450 -4.683 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.611 -8.657 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.216 -7.128 -3.983 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.932 -8.675 -5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.048 -7.764 -4.263 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.076 -9.092 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.726 -8.962 -5.565 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.608 -7.796 -6.314 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.994 -9.349 -5.699 1.00 0.00 H new ATOM 180 N LEU A 14 -2.112 -6.009 -1.742 1.00 0.00 N ATOM 181 CA LEU A 14 -3.202 -5.042 -1.618 1.00 0.00 C ATOM 182 C LEU A 14 -2.904 -4.187 -0.405 1.00 0.00 C ATOM 183 O LEU A 14 -2.837 -2.976 -0.537 1.00 0.00 O ATOM 184 CB LEU A 14 -4.576 -5.785 -1.600 1.00 0.00 C ATOM 185 CG LEU A 14 -5.777 -4.967 -2.170 1.00 0.00 C ATOM 186 CD1 LEU A 14 -6.999 -5.898 -2.416 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.187 -3.799 -1.234 1.00 0.00 C ATOM 0 H LEU A 14 -2.315 -6.942 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.276 -4.370 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.480 -6.708 -2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.805 -6.069 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.450 -4.535 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.828 -5.313 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.727 -6.674 -3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.299 -6.360 -1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.026 -3.259 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.479 -4.197 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.344 -3.120 -1.109 1.00 0.00 H new ATOM 199 N ASP A 15 -2.697 -4.786 0.789 1.00 0.00 N ATOM 200 CA ASP A 15 -2.432 -3.976 1.978 1.00 0.00 C ATOM 201 C ASP A 15 -1.271 -3.029 1.751 1.00 0.00 C ATOM 202 O ASP A 15 -1.398 -1.844 2.015 1.00 0.00 O ATOM 203 CB ASP A 15 -2.100 -4.864 3.208 1.00 0.00 C ATOM 204 CG ASP A 15 -1.841 -4.006 4.420 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.822 -3.681 5.142 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.655 -3.648 4.659 1.00 0.00 O ATOM 0 H ASP A 15 -2.709 -5.794 0.944 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.341 -3.406 2.172 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.927 -5.545 3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.225 -5.478 2.996 1.00 0.00 H new ATOM 211 N ASN A 16 -0.123 -3.558 1.277 1.00 0.00 N ATOM 212 CA ASN A 16 1.089 -2.748 1.163 1.00 0.00 C ATOM 213 C ASN A 16 1.069 -1.900 -0.088 1.00 0.00 C ATOM 214 O ASN A 16 1.466 -0.747 -0.006 1.00 0.00 O ATOM 215 CB ASN A 16 2.338 -3.675 1.171 1.00 0.00 C ATOM 216 CG ASN A 16 3.653 -2.947 1.336 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.710 -1.744 1.135 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.740 -3.663 1.704 1.00 0.00 N ATOM 0 H ASN A 16 -0.019 -4.526 0.974 1.00 0.00 H new ATOM 0 HA ASN A 16 1.134 -2.072 2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.233 -4.399 1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.363 -4.239 0.239 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.641 -3.199 1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.659 -4.667 1.864 1.00 0.00 H new ATOM 225 N LEU A 17 0.629 -2.446 -1.249 1.00 0.00 N ATOM 226 CA LEU A 17 0.770 -1.737 -2.525 1.00 0.00 C ATOM 227 C LEU A 17 -0.570 -1.178 -2.966 1.00 0.00 C ATOM 228 O LEU A 17 -0.983 -1.402 -4.092 1.00 0.00 O ATOM 229 CB LEU A 17 1.462 -2.689 -3.557 1.00 0.00 C ATOM 230 CG LEU A 17 2.563 -2.020 -4.434 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.256 -3.091 -5.325 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.995 -0.878 -5.320 1.00 0.00 C ATOM 0 H LEU A 17 0.182 -3.360 -1.319 1.00 0.00 H new ATOM 0 HA LEU A 17 1.417 -0.865 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.907 -3.524 -3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.698 -3.105 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 17 3.293 -1.575 -3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.024 -2.615 -5.935 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.714 -3.850 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.516 -3.559 -5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.800 -0.443 -5.913 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.231 -1.280 -5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.555 -0.109 -4.685 1.00 0.00 H new ATOM 244 N ALA A 18 -1.260 -0.423 -2.076 1.00 0.00 N ATOM 245 CA ALA A 18 -2.522 0.225 -2.455 1.00 0.00 C ATOM 246 C ALA A 18 -2.868 1.340 -1.488 1.00 0.00 C ATOM 247 O ALA A 18 -3.082 2.456 -1.932 1.00 0.00 O ATOM 248 CB ALA A 18 -3.719 -0.756 -2.536 1.00 0.00 C ATOM 0 H ALA A 18 -0.966 -0.255 -1.114 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.355 0.626 -3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.618 -0.210 -2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.510 -1.524 -3.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.872 -1.225 -1.564 1.00 0.00 H new ATOM 254 N ALA A 19 -2.914 1.070 -0.159 1.00 0.00 N ATOM 255 CA ALA A 19 -3.084 2.158 0.805 1.00 0.00 C ATOM 256 C ALA A 19 -2.082 3.247 0.501 1.00 0.00 C ATOM 257 O ALA A 19 -2.421 4.414 0.637 1.00 0.00 O ATOM 258 CB ALA A 19 -2.843 1.681 2.262 1.00 0.00 C ATOM 0 H ALA A 19 -2.838 0.138 0.248 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.109 2.520 0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.979 2.519 2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.553 0.892 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.827 1.297 2.356 1.00 0.00 H new