USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 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 Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.109 (180deg=-0.109) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.487 K(o=-0.6,f=-11!) USER MOD Single : A 2 LYS NZ :NH3+ 168:sc= -0.0221 (180deg=-0.203) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.914 -2.062 0.740 1.00 0.00 N ATOM 2 CA GLY A 1 -7.311 -3.255 1.276 1.00 0.00 C ATOM 3 C GLY A 1 -6.023 -3.617 0.571 1.00 0.00 C ATOM 4 O GLY A 1 -5.479 -4.694 0.779 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.793 -1.856 1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.113 -3.113 2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.014 -4.084 1.191 1.00 0.00 H new ATOM 8 N LYS A 2 -5.548 -2.744 -0.278 1.00 0.00 N ATOM 9 CA LYS A 2 -4.315 -2.987 -0.983 1.00 0.00 C ATOM 10 C LYS A 2 -3.180 -2.301 -0.250 1.00 0.00 C ATOM 11 O LYS A 2 -3.246 -1.113 0.031 1.00 0.00 O ATOM 12 CB LYS A 2 -4.407 -2.484 -2.426 1.00 0.00 C ATOM 13 CG LYS A 2 -3.157 -2.720 -3.247 1.00 0.00 C ATOM 14 CD LYS A 2 -3.302 -2.157 -4.645 1.00 0.00 C ATOM 15 CE LYS A 2 -2.043 -2.376 -5.465 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.705 -3.803 -5.613 1.00 0.00 N ATOM 0 H LYS A 2 -5.997 -1.855 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.127 -4.060 -1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.248 -2.974 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.623 -1.416 -2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.302 -2.257 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.953 -3.789 -3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.149 -2.629 -5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.520 -1.091 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.175 -1.933 -6.452 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.210 -1.856 -4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.968 -3.912 -6.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.355 -4.173 -4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.553 -4.333 -5.899 1.00 0.00 H new ATOM 30 N ALA A 3 -2.163 -3.040 0.060 1.00 0.00 N ATOM 31 CA ALA A 3 -1.022 -2.514 0.768 1.00 0.00 C ATOM 32 C ALA A 3 0.253 -2.820 0.041 1.00 0.00 C ATOM 33 O ALA A 3 0.461 -3.938 -0.424 1.00 0.00 O ATOM 34 CB ALA A 3 -0.999 -3.039 2.211 1.00 0.00 C ATOM 0 H ALA A 3 -2.093 -4.032 -0.169 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.110 -1.428 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.132 -2.633 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.909 -2.730 2.725 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.940 -4.127 2.201 1.00 0.00 H new ATOM 39 N LEU A 4 1.084 -1.824 -0.096 1.00 0.00 N ATOM 40 CA LEU A 4 2.351 -1.991 -0.752 1.00 0.00 C ATOM 41 C LEU A 4 3.427 -2.124 0.274 1.00 0.00 C ATOM 42 O LEU A 4 3.815 -1.138 0.921 1.00 0.00 O ATOM 43 CB LEU A 4 2.676 -0.815 -1.685 1.00 0.00 C ATOM 44 CG LEU A 4 1.749 -0.612 -2.879 1.00 0.00 C ATOM 45 CD1 LEU A 4 2.147 0.632 -3.655 1.00 0.00 C ATOM 46 CD2 LEU A 4 1.764 -1.831 -3.792 1.00 0.00 C ATOM 0 H LEU A 4 0.904 -0.879 0.242 1.00 0.00 H new ATOM 0 HA LEU A 4 2.294 -2.892 -1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.673 0.100 -1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.690 -0.949 -2.061 1.00 0.00 H new ATOM 0 HG LEU A 4 0.735 -0.480 -2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.475 0.762 -4.504 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.082 1.504 -3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.170 0.524 -4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.095 -1.662 -4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.777 -1.998 -4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.431 -2.707 -3.235 1.00 0.00 H new ATOM 58 N PHE A 5 3.883 -3.327 0.468 1.00 0.00 N ATOM 59 CA PHE A 5 4.975 -3.571 1.357 1.00 0.00 C ATOM 60 C PHE A 5 6.258 -3.360 0.594 1.00 0.00 C ATOM 61 O PHE A 5 6.919 -4.294 0.140 1.00 0.00 O ATOM 62 CB PHE A 5 4.883 -4.954 2.009 1.00 0.00 C ATOM 63 CG PHE A 5 3.662 -5.094 2.877 1.00 0.00 C ATOM 64 CD1 PHE A 5 2.560 -5.818 2.456 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.609 -4.467 4.106 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.435 -5.912 3.248 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.491 -4.560 4.904 1.00 0.00 C ATOM 68 CZ PHE A 5 1.403 -5.282 4.475 1.00 0.00 C ATOM 0 H PHE A 5 3.509 -4.161 0.016 1.00 0.00 H new ATOM 0 HA PHE A 5 4.943 -2.869 2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.864 -5.719 1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.775 -5.131 2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.581 -6.315 1.497 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.459 -3.894 4.447 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.580 -6.478 2.908 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.469 -4.067 5.865 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.524 -5.356 5.098 1.00 0.00 H new ATOM 78 N SER A 6 6.516 -2.116 0.364 1.00 0.00 N ATOM 79 CA SER A 6 7.610 -1.632 -0.396 1.00 0.00 C ATOM 80 C SER A 6 7.968 -0.280 0.170 1.00 0.00 C ATOM 81 O SER A 6 7.416 0.107 1.194 1.00 0.00 O ATOM 82 CB SER A 6 7.172 -1.507 -1.874 1.00 0.00 C ATOM 83 OG SER A 6 6.852 -2.784 -2.418 1.00 0.00 O ATOM 0 H SER A 6 5.928 -1.366 0.727 1.00 0.00 H new ATOM 0 HA SER A 6 8.470 -2.300 -0.349 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.306 -0.849 -1.947 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.971 -1.049 -2.457 1.00 0.00 H new ATOM 0 HG SER A 6 6.576 -2.682 -3.353 1.00 0.00 H new ATOM 89 N ASN A 7 8.882 0.418 -0.441 1.00 0.00 N ATOM 90 CA ASN A 7 9.192 1.755 0.007 1.00 0.00 C ATOM 91 C ASN A 7 8.626 2.767 -0.983 1.00 0.00 C ATOM 92 O ASN A 7 8.853 2.647 -2.196 1.00 0.00 O ATOM 93 CB ASN A 7 10.710 1.977 0.230 1.00 0.00 C ATOM 94 CG ASN A 7 11.569 1.826 -1.018 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.779 2.776 -1.760 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.103 0.653 -1.234 1.00 0.00 N ATOM 0 H ASN A 7 9.423 0.093 -1.242 1.00 0.00 H new ATOM 0 HA ASN A 7 8.723 1.897 0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.860 2.976 0.638 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.059 1.270 0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.713 0.511 -2.039 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.910 -0.120 -0.598 1.00 0.00 H new ATOM 103 N PRO A 8 7.835 3.743 -0.515 1.00 0.00 N ATOM 104 CA PRO A 8 7.448 3.888 0.886 1.00 0.00 C ATOM 105 C PRO A 8 6.221 3.022 1.208 1.00 0.00 C ATOM 106 O PRO A 8 5.375 2.796 0.332 1.00 0.00 O ATOM 107 CB PRO A 8 7.071 5.387 0.997 1.00 0.00 C ATOM 108 CG PRO A 8 7.234 5.956 -0.381 1.00 0.00 C ATOM 109 CD PRO A 8 7.235 4.791 -1.322 1.00 0.00 C ATOM 0 HA PRO A 8 8.236 3.580 1.573 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.047 5.507 1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.716 5.900 1.710 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.422 6.644 -0.616 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.163 6.520 -0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.228 4.529 -1.646 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.816 4.995 -2.221 1.00 0.00 H new ATOM 117 N PRO A 9 6.129 2.487 2.435 1.00 0.00 N ATOM 118 CA PRO A 9 4.989 1.670 2.845 1.00 0.00 C ATOM 119 C PRO A 9 3.692 2.478 2.838 1.00 0.00 C ATOM 120 O PRO A 9 3.459 3.336 3.716 1.00 0.00 O ATOM 121 CB PRO A 9 5.343 1.209 4.265 1.00 0.00 C ATOM 122 CG PRO A 9 6.425 2.129 4.726 1.00 0.00 C ATOM 123 CD PRO A 9 7.141 2.599 3.496 1.00 0.00 C ATOM 0 HA PRO A 9 4.817 0.835 2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.475 1.263 4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.681 0.173 4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.008 2.972 5.277 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.110 1.615 5.400 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.493 3.625 3.606 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.015 1.983 3.282 1.00 0.00 H new ATOM 131 N ILE A 10 2.877 2.236 1.842 1.00 0.00 N ATOM 132 CA ILE A 10 1.650 2.960 1.663 1.00 0.00 C ATOM 133 C ILE A 10 0.502 1.976 1.438 1.00 0.00 C ATOM 134 O ILE A 10 0.668 0.939 0.763 1.00 0.00 O ATOM 135 CB ILE A 10 1.766 3.985 0.472 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.495 4.837 0.314 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.114 3.296 -0.845 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.215 5.747 1.492 1.00 0.00 C ATOM 0 H ILE A 10 3.050 1.526 1.130 1.00 0.00 H new ATOM 0 HA ILE A 10 1.445 3.536 2.565 1.00 0.00 H new ATOM 0 HB ILE A 10 2.587 4.655 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.586 5.443 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.358 4.175 0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.184 4.041 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.070 2.782 -0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.337 2.573 -1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.697 6.314 1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.091 5.147 2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.049 6.435 1.626 1.00 0.00 H new ATOM 150 N ALA A 11 -0.624 2.254 2.041 1.00 0.00 N ATOM 151 CA ALA A 11 -1.771 1.411 1.910 1.00 0.00 C ATOM 152 C ALA A 11 -2.904 2.170 1.281 1.00 0.00 C ATOM 153 O ALA A 11 -2.943 3.410 1.327 1.00 0.00 O ATOM 154 CB ALA A 11 -2.193 0.807 3.259 1.00 0.00 C ATOM 0 H ALA A 11 -0.766 3.071 2.635 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.503 0.580 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.068 0.173 3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.375 0.211 3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.436 1.609 3.957 1.00 0.00 H new ATOM 159 N PHE A 12 -3.780 1.454 0.664 1.00 0.00 N ATOM 160 CA PHE A 12 -4.929 2.001 0.003 1.00 0.00 C ATOM 161 C PHE A 12 -6.167 1.524 0.745 1.00 0.00 C ATOM 162 O PHE A 12 -6.214 0.369 1.180 1.00 0.00 O ATOM 163 CB PHE A 12 -4.993 1.529 -1.463 1.00 0.00 C ATOM 164 CG PHE A 12 -3.819 1.910 -2.328 1.00 0.00 C ATOM 165 CD1 PHE A 12 -2.692 1.105 -2.390 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.856 3.058 -3.095 1.00 0.00 C ATOM 167 CE1 PHE A 12 -1.624 1.445 -3.199 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.791 3.404 -3.902 1.00 0.00 C ATOM 169 CZ PHE A 12 -1.675 2.597 -3.954 1.00 0.00 C ATOM 0 H PHE A 12 -3.720 0.438 0.600 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.870 3.089 0.005 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.089 0.443 -1.471 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.899 1.932 -1.915 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.648 0.202 -1.799 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.729 3.693 -3.063 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.752 0.810 -3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.832 4.307 -4.493 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.842 2.867 -4.586 1.00 0.00 H new ATOM 179 N PRO A 13 -7.194 2.385 0.893 1.00 0.00 N ATOM 180 CA PRO A 13 -8.438 2.072 1.650 1.00 0.00 C ATOM 181 C PRO A 13 -9.314 0.959 1.017 1.00 0.00 C ATOM 182 O PRO A 13 -10.459 0.735 1.432 1.00 0.00 O ATOM 183 CB PRO A 13 -9.193 3.404 1.641 1.00 0.00 C ATOM 184 CG PRO A 13 -8.687 4.106 0.434 1.00 0.00 C ATOM 185 CD PRO A 13 -7.236 3.757 0.345 1.00 0.00 C ATOM 0 HA PRO A 13 -8.199 1.683 2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.271 3.250 1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.997 3.978 2.546 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.223 3.785 -0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.826 5.184 0.520 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.874 3.793 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.619 4.443 0.925 1.00 0.00 H new ATOM 193 N ASN A 14 -8.788 0.281 0.031 1.00 0.00 N ATOM 194 CA ASN A 14 -9.485 -0.822 -0.608 1.00 0.00 C ATOM 195 C ASN A 14 -8.922 -2.142 -0.105 1.00 0.00 C ATOM 196 O ASN A 14 -9.381 -3.219 -0.496 1.00 0.00 O ATOM 197 CB ASN A 14 -9.363 -0.775 -2.138 1.00 0.00 C ATOM 198 CG ASN A 14 -7.957 -1.048 -2.639 1.00 0.00 C ATOM 199 OD1 ASN A 14 -6.976 -0.720 -1.985 1.00 0.00 O ATOM 200 ND2 ASN A 14 -7.854 -1.671 -3.770 1.00 0.00 N ATOM 0 H ASN A 14 -7.864 0.472 -0.357 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.541 -0.733 -0.352 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.044 -1.507 -2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.682 0.206 -2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.933 -1.904 -4.142 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.694 -1.929 -4.288 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.930 -1.256 3.851 1.00 0.00 N HETATM 209 C WMH A 101 -1.749 -2.138 3.172 1.00 0.00 C HETATM 210 C1 WMH A 101 -1.097 0.035 3.927 1.00 0.00 C HETATM 211 C2 WMH A 101 -0.067 0.543 4.651 1.00 0.00 C HETATM 212 N1 WMH A 101 0.720 -0.468 5.014 1.00 0.00 N HETATM 213 N2 WMH A 101 0.234 -1.573 4.556 1.00 0.00 N