USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 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+ 169:sc= -0.166 (180deg=-0.257) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 14 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.228 -1.901 0.886 1.00 0.00 N ATOM 2 CA GLY A 1 -7.711 -3.159 1.372 1.00 0.00 C ATOM 3 C GLY A 1 -6.510 -3.628 0.601 1.00 0.00 C ATOM 4 O GLY A 1 -6.350 -4.819 0.346 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.154 -1.715 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.445 -3.056 2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.493 -3.916 1.314 1.00 0.00 H new ATOM 8 N LYS A 2 -5.653 -2.712 0.227 1.00 0.00 N ATOM 9 CA LYS A 2 -4.494 -3.077 -0.544 1.00 0.00 C ATOM 10 C LYS A 2 -3.251 -2.394 -0.008 1.00 0.00 C ATOM 11 O LYS A 2 -3.121 -1.181 -0.085 1.00 0.00 O ATOM 12 CB LYS A 2 -4.704 -2.729 -2.023 1.00 0.00 C ATOM 13 CG LYS A 2 -3.549 -3.127 -2.920 1.00 0.00 C ATOM 14 CD LYS A 2 -3.777 -2.674 -4.345 1.00 0.00 C ATOM 15 CE LYS A 2 -2.620 -3.085 -5.229 1.00 0.00 C ATOM 16 NZ LYS A 2 -2.799 -2.644 -6.617 1.00 0.00 N ATOM 0 H LYS A 2 -5.735 -1.718 0.441 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.352 -4.154 -0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.611 -3.220 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.867 -1.655 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.625 -2.691 -2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.424 -4.210 -2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.703 -3.106 -4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.895 -1.591 -4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.695 -2.665 -4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.514 -4.170 -5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.983 -2.948 -7.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.667 -3.064 -7.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.874 -1.607 -6.645 1.00 0.00 H new ATOM 30 N ALA A 3 -2.381 -3.161 0.561 1.00 0.00 N ATOM 31 CA ALA A 3 -1.117 -2.673 1.048 1.00 0.00 C ATOM 32 C ALA A 3 0.023 -3.258 0.276 1.00 0.00 C ATOM 33 O ALA A 3 0.061 -4.463 0.012 1.00 0.00 O ATOM 34 CB ALA A 3 -0.982 -2.912 2.555 1.00 0.00 C ATOM 0 H ALA A 3 -2.523 -4.161 0.707 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.083 -1.595 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.019 -2.535 2.898 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.783 -2.391 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.048 -3.980 2.761 1.00 0.00 H new ATOM 39 N LEU A 4 0.929 -2.403 -0.121 1.00 0.00 N ATOM 40 CA LEU A 4 2.078 -2.810 -0.876 1.00 0.00 C ATOM 41 C LEU A 4 3.290 -2.769 0.002 1.00 0.00 C ATOM 42 O LEU A 4 3.476 -1.819 0.791 1.00 0.00 O ATOM 43 CB LEU A 4 2.314 -1.922 -2.125 1.00 0.00 C ATOM 44 CG LEU A 4 1.268 -1.965 -3.262 1.00 0.00 C ATOM 45 CD1 LEU A 4 0.989 -3.391 -3.714 1.00 0.00 C ATOM 46 CD2 LEU A 4 -0.014 -1.244 -2.883 1.00 0.00 C ATOM 0 H LEU A 4 0.888 -1.402 0.072 1.00 0.00 H new ATOM 0 HA LEU A 4 1.894 -3.825 -1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.396 -0.889 -1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.279 -2.196 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 4 1.699 -1.430 -4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.249 -3.381 -4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.911 -3.844 -4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.607 -3.971 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.721 -1.299 -3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.450 -1.715 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.207 -0.199 -2.664 1.00 0.00 H new ATOM 58 N PHE A 5 4.093 -3.781 -0.098 1.00 0.00 N ATOM 59 CA PHE A 5 5.301 -3.849 0.651 1.00 0.00 C ATOM 60 C PHE A 5 6.386 -3.148 -0.114 1.00 0.00 C ATOM 61 O PHE A 5 7.017 -3.709 -1.016 1.00 0.00 O ATOM 62 CB PHE A 5 5.659 -5.290 1.006 1.00 0.00 C ATOM 63 CG PHE A 5 4.573 -5.964 1.800 1.00 0.00 C ATOM 64 CD1 PHE A 5 4.317 -5.587 3.103 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.797 -6.956 1.237 1.00 0.00 C ATOM 66 CE1 PHE A 5 3.311 -6.187 3.825 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.792 -7.560 1.958 1.00 0.00 C ATOM 68 CZ PHE A 5 2.548 -7.174 3.252 1.00 0.00 C ATOM 0 H PHE A 5 3.926 -4.584 -0.704 1.00 0.00 H new ATOM 0 HA PHE A 5 5.172 -3.339 1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.841 -5.854 0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.587 -5.302 1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.913 -4.812 3.561 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.980 -7.263 0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.121 -5.881 4.843 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.195 -8.338 1.505 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.758 -7.645 3.818 1.00 0.00 H new ATOM 78 N SER A 6 6.521 -1.893 0.184 1.00 0.00 N ATOM 79 CA SER A 6 7.420 -1.010 -0.472 1.00 0.00 C ATOM 80 C SER A 6 7.892 0.020 0.548 1.00 0.00 C ATOM 81 O SER A 6 7.398 0.028 1.681 1.00 0.00 O ATOM 82 CB SER A 6 6.665 -0.315 -1.614 1.00 0.00 C ATOM 83 OG SER A 6 6.085 -1.267 -2.506 1.00 0.00 O ATOM 0 H SER A 6 5.982 -1.442 0.923 1.00 0.00 H new ATOM 0 HA SER A 6 8.278 -1.544 -0.880 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.884 0.323 -1.201 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.348 0.333 -2.164 1.00 0.00 H new ATOM 0 HG SER A 6 5.609 -0.797 -3.222 1.00 0.00 H new ATOM 89 N ASN A 7 8.817 0.869 0.167 1.00 0.00 N ATOM 90 CA ASN A 7 9.302 1.912 1.053 1.00 0.00 C ATOM 91 C ASN A 7 9.387 3.228 0.281 1.00 0.00 C ATOM 92 O ASN A 7 10.144 3.323 -0.691 1.00 0.00 O ATOM 93 CB ASN A 7 10.675 1.547 1.643 1.00 0.00 C ATOM 94 CG ASN A 7 11.185 2.592 2.631 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.872 3.550 2.255 1.00 0.00 O ATOM 96 ND2 ASN A 7 10.862 2.420 3.889 1.00 0.00 N ATOM 0 H ASN A 7 9.254 0.861 -0.755 1.00 0.00 H new ATOM 0 HA ASN A 7 8.605 2.019 1.884 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.606 0.582 2.144 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.396 1.435 0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.179 3.087 4.593 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.294 1.619 4.165 1.00 0.00 H new ATOM 103 N PRO A 8 8.594 4.257 0.652 1.00 0.00 N ATOM 104 CA PRO A 8 7.635 4.204 1.778 1.00 0.00 C ATOM 105 C PRO A 8 6.435 3.281 1.479 1.00 0.00 C ATOM 106 O PRO A 8 6.117 3.020 0.306 1.00 0.00 O ATOM 107 CB PRO A 8 7.166 5.664 1.906 1.00 0.00 C ATOM 108 CG PRO A 8 7.350 6.236 0.550 1.00 0.00 C ATOM 109 CD PRO A 8 8.574 5.574 -0.011 1.00 0.00 C ATOM 0 HA PRO A 8 8.087 3.802 2.685 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.124 5.720 2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.753 6.205 2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.479 6.043 -0.077 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.477 7.318 0.596 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.515 5.476 -1.095 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.475 6.147 0.209 1.00 0.00 H new ATOM 117 N PRO A 9 5.794 2.746 2.520 1.00 0.00 N ATOM 118 CA PRO A 9 4.656 1.849 2.363 1.00 0.00 C ATOM 119 C PRO A 9 3.430 2.557 1.764 1.00 0.00 C ATOM 120 O PRO A 9 2.981 3.609 2.253 1.00 0.00 O ATOM 121 CB PRO A 9 4.375 1.370 3.791 1.00 0.00 C ATOM 122 CG PRO A 9 4.937 2.426 4.667 1.00 0.00 C ATOM 123 CD PRO A 9 6.128 2.966 3.941 1.00 0.00 C ATOM 0 HA PRO A 9 4.869 1.035 1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.306 1.243 3.962 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.845 0.406 3.984 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.204 3.211 4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.222 2.019 5.637 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.285 4.023 4.158 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.042 2.443 4.224 1.00 0.00 H new ATOM 131 N ILE A 10 2.917 1.999 0.696 1.00 0.00 N ATOM 132 CA ILE A 10 1.762 2.546 0.033 1.00 0.00 C ATOM 133 C ILE A 10 0.571 1.675 0.361 1.00 0.00 C ATOM 134 O ILE A 10 0.547 0.481 0.014 1.00 0.00 O ATOM 135 CB ILE A 10 1.947 2.584 -1.511 1.00 0.00 C ATOM 136 CG1 ILE A 10 3.232 3.340 -1.879 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.733 3.244 -2.172 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.526 3.357 -3.367 1.00 0.00 C ATOM 0 H ILE A 10 3.289 1.154 0.263 1.00 0.00 H new ATOM 0 HA ILE A 10 1.616 3.569 0.379 1.00 0.00 H new ATOM 0 HB ILE A 10 2.032 1.561 -1.877 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.154 4.367 -1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.073 2.884 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.874 3.265 -3.253 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.165 2.674 -1.934 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.625 4.263 -1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.448 3.909 -3.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.638 2.334 -3.728 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.704 3.840 -3.895 1.00 0.00 H new ATOM 150 N ALA A 11 -0.378 2.224 1.075 1.00 0.00 N ATOM 151 CA ALA A 11 -1.552 1.483 1.418 1.00 0.00 C ATOM 152 C ALA A 11 -2.779 2.164 0.912 1.00 0.00 C ATOM 153 O ALA A 11 -2.880 3.397 0.916 1.00 0.00 O ATOM 154 CB ALA A 11 -1.675 1.207 2.917 1.00 0.00 C ATOM 0 H ALA A 11 -0.356 3.181 1.427 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.452 0.514 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.587 0.642 3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.813 0.631 3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.713 2.152 3.459 1.00 0.00 H new ATOM 159 N PHE A 12 -3.684 1.376 0.460 1.00 0.00 N ATOM 160 CA PHE A 12 -4.928 1.830 -0.064 1.00 0.00 C ATOM 161 C PHE A 12 -6.031 1.372 0.863 1.00 0.00 C ATOM 162 O PHE A 12 -6.049 0.194 1.281 1.00 0.00 O ATOM 163 CB PHE A 12 -5.166 1.256 -1.462 1.00 0.00 C ATOM 164 CG PHE A 12 -4.196 1.712 -2.516 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.507 2.778 -3.335 1.00 0.00 C ATOM 166 CD2 PHE A 12 -2.982 1.071 -2.694 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.630 3.201 -4.310 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.101 1.493 -3.668 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.425 2.558 -4.476 1.00 0.00 C ATOM 0 H PHE A 12 -3.580 0.362 0.442 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.915 2.917 -0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.127 0.168 -1.402 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.174 1.522 -1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.451 3.288 -3.210 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.722 0.233 -2.064 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.888 4.037 -4.943 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.156 0.987 -3.796 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.735 2.889 -5.239 1.00 0.00 H new ATOM 179 N PRO A 13 -6.973 2.264 1.192 1.00 0.00 N ATOM 180 CA PRO A 13 -8.080 1.965 2.103 1.00 0.00 C ATOM 181 C PRO A 13 -9.069 0.936 1.540 1.00 0.00 C ATOM 182 O PRO A 13 -9.945 0.457 2.255 1.00 0.00 O ATOM 183 CB PRO A 13 -8.761 3.314 2.320 1.00 0.00 C ATOM 184 CG PRO A 13 -8.390 4.122 1.136 1.00 0.00 C ATOM 185 CD PRO A 13 -7.024 3.661 0.723 1.00 0.00 C ATOM 0 HA PRO A 13 -7.716 1.511 3.025 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.842 3.203 2.399 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.421 3.785 3.242 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.109 3.981 0.329 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.385 5.185 1.377 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.888 3.727 -0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.241 4.266 1.180 1.00 0.00 H new ATOM 193 N ASN A 14 -8.902 0.576 0.268 1.00 0.00 N ATOM 194 CA ASN A 14 -9.728 -0.462 -0.359 1.00 0.00 C ATOM 195 C ASN A 14 -9.207 -1.857 -0.002 1.00 0.00 C ATOM 196 O ASN A 14 -9.679 -2.861 -0.527 1.00 0.00 O ATOM 197 CB ASN A 14 -9.831 -0.293 -1.898 1.00 0.00 C ATOM 198 CG ASN A 14 -8.503 -0.366 -2.640 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.845 0.645 -2.843 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.106 -1.540 -3.059 1.00 0.00 N ATOM 0 H ASN A 14 -8.203 0.986 -0.351 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.736 -0.348 0.040 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.493 -1.065 -2.290 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.299 0.668 -2.113 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.227 -1.629 -3.569 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.675 -2.366 -2.875 1.00 0.00 H new