USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 hydrogens (3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 159:sc= -0.158 (180deg=-0.387) USER MOD Single : A 2 LYS NZ :NH3+ 170:sc=-0.00709 (180deg=-0.0924) USER MOD Single : A 6 SER OG : rot 180:sc= 0.159 USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 14 ASN : amide:sc= -0.0756 X(o=-0.076,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.077 -1.971 0.703 1.00 0.00 N ATOM 2 CA GLY A 1 -7.403 -3.186 1.042 1.00 0.00 C ATOM 3 C GLY A 1 -6.374 -3.535 0.007 1.00 0.00 C ATOM 4 O GLY A 1 -6.494 -4.539 -0.689 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.989 -1.929 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.924 -3.081 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.127 -3.996 1.128 1.00 0.00 H new ATOM 8 N LYS A 2 -5.396 -2.681 -0.130 1.00 0.00 N ATOM 9 CA LYS A 2 -4.302 -2.897 -1.032 1.00 0.00 C ATOM 10 C LYS A 2 -3.077 -2.250 -0.432 1.00 0.00 C ATOM 11 O LYS A 2 -2.978 -1.029 -0.372 1.00 0.00 O ATOM 12 CB LYS A 2 -4.591 -2.319 -2.434 1.00 0.00 C ATOM 13 CG LYS A 2 -3.504 -2.614 -3.478 1.00 0.00 C ATOM 14 CD LYS A 2 -3.355 -4.117 -3.726 1.00 0.00 C ATOM 15 CE LYS A 2 -2.256 -4.433 -4.745 1.00 0.00 C ATOM 16 NZ LYS A 2 -0.911 -3.990 -4.295 1.00 0.00 N ATOM 0 H LYS A 2 -5.338 -1.805 0.389 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.146 -3.968 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.539 -2.721 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.714 -1.239 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.752 -2.113 -4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.552 -2.204 -3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.129 -4.617 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.303 -4.520 -4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.237 -5.507 -4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.495 -3.950 -5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.187 -4.374 -4.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.866 -2.951 -4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.737 -4.334 -3.329 1.00 0.00 H new ATOM 30 N ALA A 3 -2.194 -3.061 0.065 1.00 0.00 N ATOM 31 CA ALA A 3 -0.987 -2.597 0.697 1.00 0.00 C ATOM 32 C ALA A 3 0.244 -2.981 -0.050 1.00 0.00 C ATOM 33 O ALA A 3 0.400 -4.118 -0.493 1.00 0.00 O ATOM 34 CB ALA A 3 -0.935 -3.036 2.157 1.00 0.00 C ATOM 0 H ALA A 3 -2.288 -4.076 0.045 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.014 -1.508 0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.014 -2.674 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.791 -2.624 2.691 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.963 -4.124 2.211 1.00 0.00 H new ATOM 39 N LEU A 4 1.101 -2.026 -0.223 1.00 0.00 N ATOM 40 CA LEU A 4 2.341 -2.230 -0.884 1.00 0.00 C ATOM 41 C LEU A 4 3.421 -2.163 0.153 1.00 0.00 C ATOM 42 O LEU A 4 3.763 -1.074 0.642 1.00 0.00 O ATOM 43 CB LEU A 4 2.609 -1.153 -1.974 1.00 0.00 C ATOM 44 CG LEU A 4 1.620 -1.038 -3.166 1.00 0.00 C ATOM 45 CD1 LEU A 4 0.262 -0.485 -2.744 1.00 0.00 C ATOM 46 CD2 LEU A 4 2.220 -0.175 -4.259 1.00 0.00 C ATOM 0 H LEU A 4 0.952 -1.069 0.098 1.00 0.00 H new ATOM 0 HA LEU A 4 2.319 -3.197 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.644 -0.183 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.602 -1.338 -2.384 1.00 0.00 H new ATOM 0 HG LEU A 4 1.453 -2.046 -3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.392 -0.424 -3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.184 -1.144 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.391 0.510 -2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.519 -0.101 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.423 0.821 -3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.150 -0.624 -4.608 1.00 0.00 H new ATOM 58 N PHE A 5 3.930 -3.302 0.540 1.00 0.00 N ATOM 59 CA PHE A 5 4.993 -3.329 1.493 1.00 0.00 C ATOM 60 C PHE A 5 6.288 -3.102 0.750 1.00 0.00 C ATOM 61 O PHE A 5 6.869 -4.026 0.164 1.00 0.00 O ATOM 62 CB PHE A 5 5.024 -4.644 2.291 1.00 0.00 C ATOM 63 CG PHE A 5 5.983 -4.617 3.459 1.00 0.00 C ATOM 64 CD1 PHE A 5 7.289 -5.059 3.325 1.00 0.00 C ATOM 65 CD2 PHE A 5 5.569 -4.139 4.692 1.00 0.00 C ATOM 66 CE1 PHE A 5 8.162 -5.024 4.394 1.00 0.00 C ATOM 67 CE2 PHE A 5 6.437 -4.104 5.764 1.00 0.00 C ATOM 68 CZ PHE A 5 7.735 -4.546 5.614 1.00 0.00 C ATOM 0 H PHE A 5 3.624 -4.217 0.209 1.00 0.00 H new ATOM 0 HA PHE A 5 4.840 -2.541 2.230 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.021 -4.860 2.659 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.301 -5.459 1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.629 -5.436 2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.555 -3.790 4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.178 -5.371 4.274 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.100 -3.731 6.720 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.416 -4.518 6.452 1.00 0.00 H new ATOM 78 N SER A 6 6.667 -1.874 0.687 1.00 0.00 N ATOM 79 CA SER A 6 7.842 -1.454 0.014 1.00 0.00 C ATOM 80 C SER A 6 8.268 -0.167 0.686 1.00 0.00 C ATOM 81 O SER A 6 7.819 0.113 1.797 1.00 0.00 O ATOM 82 CB SER A 6 7.514 -1.226 -1.482 1.00 0.00 C ATOM 83 OG SER A 6 8.679 -0.914 -2.238 1.00 0.00 O ATOM 0 H SER A 6 6.148 -1.109 1.118 1.00 0.00 H new ATOM 0 HA SER A 6 8.642 -2.193 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.044 -2.120 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.792 -0.415 -1.576 1.00 0.00 H new ATOM 0 HG SER A 6 8.433 -0.779 -3.177 1.00 0.00 H new ATOM 89 N ASN A 7 9.139 0.570 0.078 1.00 0.00 N ATOM 90 CA ASN A 7 9.522 1.871 0.568 1.00 0.00 C ATOM 91 C ASN A 7 9.177 2.905 -0.495 1.00 0.00 C ATOM 92 O ASN A 7 9.744 2.862 -1.603 1.00 0.00 O ATOM 93 CB ASN A 7 11.019 1.920 0.899 1.00 0.00 C ATOM 94 CG ASN A 7 11.498 3.310 1.314 1.00 0.00 C ATOM 95 OD1 ASN A 7 10.744 4.110 1.867 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.741 3.602 1.049 1.00 0.00 N ATOM 0 H ASN A 7 9.614 0.292 -0.781 1.00 0.00 H new ATOM 0 HA ASN A 7 8.980 2.085 1.489 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.230 1.215 1.703 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.588 1.591 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.115 4.517 1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.339 2.916 0.589 1.00 0.00 H new ATOM 103 N PRO A 8 8.220 3.811 -0.229 1.00 0.00 N ATOM 104 CA PRO A 8 7.466 3.872 1.035 1.00 0.00 C ATOM 105 C PRO A 8 6.305 2.857 1.062 1.00 0.00 C ATOM 106 O PRO A 8 5.812 2.447 0.007 1.00 0.00 O ATOM 107 CB PRO A 8 6.889 5.306 1.039 1.00 0.00 C ATOM 108 CG PRO A 8 7.376 5.959 -0.220 1.00 0.00 C ATOM 109 CD PRO A 8 7.784 4.857 -1.148 1.00 0.00 C ATOM 0 HA PRO A 8 8.095 3.638 1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.800 5.287 1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.224 5.857 1.918 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.592 6.570 -0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.217 6.621 -0.012 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.955 4.527 -1.774 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.586 5.168 -1.818 1.00 0.00 H new ATOM 117 N PRO A 9 5.893 2.396 2.254 1.00 0.00 N ATOM 118 CA PRO A 9 4.757 1.496 2.377 1.00 0.00 C ATOM 119 C PRO A 9 3.445 2.249 2.156 1.00 0.00 C ATOM 120 O PRO A 9 2.985 3.013 3.017 1.00 0.00 O ATOM 121 CB PRO A 9 4.859 0.953 3.807 1.00 0.00 C ATOM 122 CG PRO A 9 5.635 1.984 4.563 1.00 0.00 C ATOM 123 CD PRO A 9 6.522 2.683 3.562 1.00 0.00 C ATOM 0 HA PRO A 9 4.768 0.698 1.635 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.871 0.805 4.244 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.364 -0.013 3.827 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.965 2.694 5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.230 1.520 5.349 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.570 3.755 3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.544 2.305 3.604 1.00 0.00 H new ATOM 131 N ILE A 10 2.892 2.094 0.989 1.00 0.00 N ATOM 132 CA ILE A 10 1.670 2.777 0.622 1.00 0.00 C ATOM 133 C ILE A 10 0.506 1.812 0.746 1.00 0.00 C ATOM 134 O ILE A 10 0.603 0.658 0.309 1.00 0.00 O ATOM 135 CB ILE A 10 1.763 3.325 -0.832 1.00 0.00 C ATOM 136 CG1 ILE A 10 2.978 4.265 -0.957 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.475 4.056 -1.224 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.228 4.785 -2.356 1.00 0.00 C ATOM 0 H ILE A 10 3.270 1.491 0.258 1.00 0.00 H new ATOM 0 HA ILE A 10 1.517 3.623 1.292 1.00 0.00 H new ATOM 0 HB ILE A 10 1.891 2.485 -1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.835 5.113 -0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.868 3.736 -0.615 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.565 4.430 -2.244 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.367 3.367 -1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.310 4.892 -0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.101 5.438 -2.351 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.406 3.947 -3.029 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.358 5.346 -2.697 1.00 0.00 H new ATOM 150 N ALA A 11 -0.556 2.242 1.385 1.00 0.00 N ATOM 151 CA ALA A 11 -1.715 1.417 1.549 1.00 0.00 C ATOM 152 C ALA A 11 -2.934 2.161 1.109 1.00 0.00 C ATOM 153 O ALA A 11 -3.000 3.384 1.225 1.00 0.00 O ATOM 154 CB ALA A 11 -1.892 0.942 2.998 1.00 0.00 C ATOM 0 H ALA A 11 -0.635 3.170 1.802 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.574 0.531 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.784 0.320 3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.020 0.362 3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.998 1.806 3.654 1.00 0.00 H new ATOM 159 N PHE A 12 -3.878 1.445 0.588 1.00 0.00 N ATOM 160 CA PHE A 12 -5.114 2.029 0.130 1.00 0.00 C ATOM 161 C PHE A 12 -6.274 1.459 0.940 1.00 0.00 C ATOM 162 O PHE A 12 -6.288 0.250 1.221 1.00 0.00 O ATOM 163 CB PHE A 12 -5.315 1.783 -1.374 1.00 0.00 C ATOM 164 CG PHE A 12 -4.229 2.369 -2.242 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.106 3.743 -2.385 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.338 1.550 -2.916 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.116 4.286 -3.181 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.346 2.088 -3.715 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.235 3.457 -3.847 1.00 0.00 C ATOM 0 H PHE A 12 -3.821 0.434 0.464 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.075 3.108 0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.368 0.709 -1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.274 2.204 -1.676 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.793 4.397 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.419 0.478 -2.816 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.031 5.358 -3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.659 1.437 -4.235 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.461 3.879 -4.470 1.00 0.00 H new ATOM 179 N PRO A 13 -7.265 2.307 1.325 1.00 0.00 N ATOM 180 CA PRO A 13 -8.408 1.918 2.205 1.00 0.00 C ATOM 181 C PRO A 13 -9.196 0.705 1.728 1.00 0.00 C ATOM 182 O PRO A 13 -9.806 -0.004 2.529 1.00 0.00 O ATOM 183 CB PRO A 13 -9.310 3.147 2.179 1.00 0.00 C ATOM 184 CG PRO A 13 -8.396 4.272 1.890 1.00 0.00 C ATOM 185 CD PRO A 13 -7.351 3.738 0.957 1.00 0.00 C ATOM 0 HA PRO A 13 -8.040 1.629 3.189 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.082 3.057 1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.820 3.285 3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.935 5.103 1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.942 4.649 2.806 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.639 3.868 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.396 4.246 1.090 1.00 0.00 H new ATOM 193 N ASN A 14 -9.168 0.455 0.437 1.00 0.00 N ATOM 194 CA ASN A 14 -9.909 -0.656 -0.163 1.00 0.00 C ATOM 195 C ASN A 14 -9.282 -2.004 0.189 1.00 0.00 C ATOM 196 O ASN A 14 -9.892 -3.061 -0.019 1.00 0.00 O ATOM 197 CB ASN A 14 -9.971 -0.499 -1.684 1.00 0.00 C ATOM 198 CG ASN A 14 -8.621 -0.635 -2.354 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.888 0.331 -2.470 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.294 -1.818 -2.824 1.00 0.00 N ATOM 0 H ASN A 14 -8.635 1.009 -0.233 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.919 -0.632 0.245 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.649 -1.248 -2.093 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.392 0.477 -1.925 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.403 -1.948 -3.303 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.931 -2.606 -2.710 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.599 -1.103 3.556 1.00 0.00 N HETATM 209 C WMH A 101 -1.534 -2.011 3.085 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.721 0.195 3.547 1.00 0.00 C HETATM 211 C2 WMH A 101 0.422 0.726 4.046 1.00 0.00 C HETATM 212 N1 WMH A 101 1.238 -0.276 4.363 1.00 0.00 N HETATM 213 N2 WMH A 101 0.664 -1.398 4.088 1.00 0.00 N