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+ 178:sc=-0.00917 (180deg=-0.0116) USER MOD Single : A 2 LYS NZ :NH3+ -129:sc= 0.642 (180deg=-0.223) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0138 USER MOD Single : A 7 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.8!) USER MOD Single : A 14 ASN : amide:sc= -1.55! C(o=-1.5!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.200 -1.819 1.082 1.00 0.00 N ATOM 2 CA GLY A 1 -7.664 -3.032 1.669 1.00 0.00 C ATOM 3 C GLY A 1 -6.581 -3.683 0.842 1.00 0.00 C ATOM 4 O GLY A 1 -6.643 -4.882 0.560 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.960 -1.447 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.264 -2.801 2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.476 -3.745 1.813 1.00 0.00 H new ATOM 8 N LYS A 2 -5.596 -2.905 0.445 1.00 0.00 N ATOM 9 CA LYS A 2 -4.438 -3.398 -0.307 1.00 0.00 C ATOM 10 C LYS A 2 -3.227 -2.608 0.122 1.00 0.00 C ATOM 11 O LYS A 2 -3.356 -1.434 0.441 1.00 0.00 O ATOM 12 CB LYS A 2 -4.655 -3.297 -1.836 1.00 0.00 C ATOM 13 CG LYS A 2 -5.684 -4.275 -2.398 1.00 0.00 C ATOM 14 CD LYS A 2 -5.227 -5.724 -2.235 1.00 0.00 C ATOM 15 CE LYS A 2 -6.319 -6.713 -2.617 1.00 0.00 C ATOM 16 NZ LYS A 2 -7.491 -6.630 -1.710 1.00 0.00 N ATOM 0 H LYS A 2 -5.567 -1.903 0.632 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.293 -4.456 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.968 -2.282 -2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.702 -3.465 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.638 -4.134 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.851 -4.062 -3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.347 -5.898 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.928 -5.896 -1.201 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.639 -6.521 -3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.915 -7.725 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.730 -7.581 -1.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.263 -6.015 -0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.303 -6.236 -2.227 1.00 0.00 H new ATOM 30 N ALA A 3 -2.075 -3.231 0.153 1.00 0.00 N ATOM 31 CA ALA A 3 -0.872 -2.589 0.654 1.00 0.00 C ATOM 32 C ALA A 3 0.348 -2.926 -0.154 1.00 0.00 C ATOM 33 O ALA A 3 0.524 -4.055 -0.597 1.00 0.00 O ATOM 34 CB ALA A 3 -0.666 -2.919 2.140 1.00 0.00 C ATOM 0 H ALA A 3 -1.939 -4.191 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.017 -1.514 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.240 -2.430 2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.522 -2.564 2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.569 -3.998 2.263 1.00 0.00 H new ATOM 39 N LEU A 4 1.162 -1.926 -0.370 1.00 0.00 N ATOM 40 CA LEU A 4 2.401 -2.061 -1.078 1.00 0.00 C ATOM 41 C LEU A 4 3.517 -2.203 -0.093 1.00 0.00 C ATOM 42 O LEU A 4 3.842 -1.256 0.650 1.00 0.00 O ATOM 43 CB LEU A 4 2.698 -0.855 -1.998 1.00 0.00 C ATOM 44 CG LEU A 4 1.838 -0.671 -3.262 1.00 0.00 C ATOM 45 CD1 LEU A 4 1.863 -1.915 -4.131 1.00 0.00 C ATOM 46 CD2 LEU A 4 0.418 -0.260 -2.928 1.00 0.00 C ATOM 0 H LEU A 4 0.975 -0.976 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 4 2.317 -2.945 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.606 0.051 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.739 -0.925 -2.312 1.00 0.00 H new ATOM 0 HG LEU A 4 2.280 0.145 -3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.247 -1.754 -5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.888 -2.125 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.472 -2.761 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.153 -0.142 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.047 -1.028 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.431 0.685 -2.385 1.00 0.00 H new ATOM 58 N PHE A 5 4.085 -3.362 -0.060 1.00 0.00 N ATOM 59 CA PHE A 5 5.181 -3.646 0.809 1.00 0.00 C ATOM 60 C PHE A 5 6.452 -3.189 0.127 1.00 0.00 C ATOM 61 O PHE A 5 7.102 -3.940 -0.609 1.00 0.00 O ATOM 62 CB PHE A 5 5.228 -5.143 1.141 1.00 0.00 C ATOM 63 CG PHE A 5 3.890 -5.674 1.578 1.00 0.00 C ATOM 64 CD1 PHE A 5 3.131 -6.453 0.721 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.374 -5.361 2.822 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.889 -6.908 1.095 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.133 -5.820 3.204 1.00 0.00 C ATOM 68 CZ PHE A 5 1.391 -6.593 2.337 1.00 0.00 C ATOM 0 H PHE A 5 3.799 -4.149 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 5 5.066 -3.114 1.753 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.567 -5.696 0.265 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.960 -5.315 1.930 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.520 -6.706 -0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.950 -4.750 3.501 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.306 -7.511 0.415 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.742 -5.575 4.181 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.417 -6.952 2.634 1.00 0.00 H new ATOM 78 N SER A 6 6.714 -1.927 0.258 1.00 0.00 N ATOM 79 CA SER A 6 7.845 -1.280 -0.329 1.00 0.00 C ATOM 80 C SER A 6 8.214 -0.105 0.563 1.00 0.00 C ATOM 81 O SER A 6 7.749 -0.025 1.710 1.00 0.00 O ATOM 82 CB SER A 6 7.480 -0.786 -1.740 1.00 0.00 C ATOM 83 OG SER A 6 7.045 -1.863 -2.573 1.00 0.00 O ATOM 0 H SER A 6 6.123 -1.294 0.798 1.00 0.00 H new ATOM 0 HA SER A 6 8.687 -1.967 -0.415 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.692 -0.036 -1.672 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.345 -0.301 -2.192 1.00 0.00 H new ATOM 0 HG SER A 6 6.819 -1.518 -3.462 1.00 0.00 H new ATOM 89 N ASN A 7 9.043 0.771 0.081 1.00 0.00 N ATOM 90 CA ASN A 7 9.398 1.958 0.812 1.00 0.00 C ATOM 91 C ASN A 7 9.049 3.164 -0.055 1.00 0.00 C ATOM 92 O ASN A 7 9.641 3.347 -1.133 1.00 0.00 O ATOM 93 CB ASN A 7 10.895 1.957 1.128 1.00 0.00 C ATOM 94 CG ASN A 7 11.327 3.051 2.102 1.00 0.00 C ATOM 95 OD1 ASN A 7 10.709 4.116 2.212 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.392 2.804 2.799 1.00 0.00 N ATOM 0 H ASN A 7 9.494 0.687 -0.830 1.00 0.00 H new ATOM 0 HA ASN A 7 8.853 1.996 1.755 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.167 0.987 1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.452 2.073 0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.741 3.498 3.460 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.881 1.916 2.686 1.00 0.00 H new ATOM 103 N PRO A 8 8.088 3.996 0.356 1.00 0.00 N ATOM 104 CA PRO A 8 7.353 3.839 1.616 1.00 0.00 C ATOM 105 C PRO A 8 6.200 2.835 1.495 1.00 0.00 C ATOM 106 O PRO A 8 5.786 2.484 0.382 1.00 0.00 O ATOM 107 CB PRO A 8 6.789 5.240 1.831 1.00 0.00 C ATOM 108 CG PRO A 8 6.522 5.731 0.459 1.00 0.00 C ATOM 109 CD PRO A 8 7.624 5.176 -0.395 1.00 0.00 C ATOM 0 HA PRO A 8 7.982 3.463 2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.879 5.217 2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.499 5.881 2.354 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.547 5.395 0.106 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.514 6.821 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.263 4.903 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.425 5.901 -0.536 1.00 0.00 H new ATOM 117 N PRO A 9 5.700 2.320 2.624 1.00 0.00 N ATOM 118 CA PRO A 9 4.546 1.448 2.614 1.00 0.00 C ATOM 119 C PRO A 9 3.282 2.231 2.219 1.00 0.00 C ATOM 120 O PRO A 9 2.750 3.049 2.994 1.00 0.00 O ATOM 121 CB PRO A 9 4.455 0.921 4.053 1.00 0.00 C ATOM 122 CG PRO A 9 5.206 1.908 4.881 1.00 0.00 C ATOM 123 CD PRO A 9 6.245 2.517 3.985 1.00 0.00 C ATOM 0 HA PRO A 9 4.634 0.638 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.418 0.843 4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.891 -0.075 4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.537 2.673 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.671 1.421 5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.394 3.574 4.207 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.211 2.027 4.103 1.00 0.00 H new ATOM 131 N ILE A 10 2.876 2.056 0.995 1.00 0.00 N ATOM 132 CA ILE A 10 1.704 2.709 0.457 1.00 0.00 C ATOM 133 C ILE A 10 0.526 1.783 0.633 1.00 0.00 C ATOM 134 O ILE A 10 0.607 0.618 0.269 1.00 0.00 O ATOM 135 CB ILE A 10 1.894 3.018 -1.053 1.00 0.00 C ATOM 136 CG1 ILE A 10 3.110 3.938 -1.264 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.627 3.631 -1.650 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.433 4.222 -2.716 1.00 0.00 C ATOM 0 H ILE A 10 3.352 1.448 0.328 1.00 0.00 H new ATOM 0 HA ILE A 10 1.539 3.650 0.982 1.00 0.00 H new ATOM 0 HB ILE A 10 2.083 2.080 -1.575 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.928 4.883 -0.753 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.981 3.483 -0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.787 3.838 -2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.203 2.933 -1.538 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.392 4.560 -1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.302 4.877 -2.774 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.649 3.286 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.580 4.708 -3.190 1.00 0.00 H new ATOM 150 N ALA A 11 -0.543 2.257 1.217 1.00 0.00 N ATOM 151 CA ALA A 11 -1.684 1.406 1.408 1.00 0.00 C ATOM 152 C ALA A 11 -2.917 2.033 0.842 1.00 0.00 C ATOM 153 O ALA A 11 -3.089 3.257 0.891 1.00 0.00 O ATOM 154 CB ALA A 11 -1.898 0.993 2.879 1.00 0.00 C ATOM 0 H ALA A 11 -0.646 3.211 1.563 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.475 0.486 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.776 0.351 2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.022 0.452 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.048 1.884 3.489 1.00 0.00 H new ATOM 159 N PHE A 12 -3.761 1.211 0.306 1.00 0.00 N ATOM 160 CA PHE A 12 -4.985 1.643 -0.294 1.00 0.00 C ATOM 161 C PHE A 12 -6.128 1.421 0.679 1.00 0.00 C ATOM 162 O PHE A 12 -6.233 0.333 1.272 1.00 0.00 O ATOM 163 CB PHE A 12 -5.272 0.867 -1.585 1.00 0.00 C ATOM 164 CG PHE A 12 -4.278 1.060 -2.698 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.073 2.310 -3.255 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.576 -0.017 -3.211 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.184 2.479 -4.295 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.687 0.149 -4.250 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.491 1.399 -4.793 1.00 0.00 C ATOM 0 H PHE A 12 -3.617 0.202 0.272 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.891 2.701 -0.537 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.319 -0.195 -1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.258 1.156 -1.949 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.615 3.162 -2.871 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.727 -1.000 -2.791 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.031 3.460 -4.720 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.144 -0.700 -4.638 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.795 1.532 -5.608 1.00 0.00 H new ATOM 179 N PRO A 13 -7.024 2.424 0.842 1.00 0.00 N ATOM 180 CA PRO A 13 -8.192 2.347 1.761 1.00 0.00 C ATOM 181 C PRO A 13 -9.187 1.219 1.401 1.00 0.00 C ATOM 182 O PRO A 13 -10.129 0.939 2.149 1.00 0.00 O ATOM 183 CB PRO A 13 -8.868 3.713 1.585 1.00 0.00 C ATOM 184 CG PRO A 13 -7.796 4.604 1.070 1.00 0.00 C ATOM 185 CD PRO A 13 -6.958 3.748 0.179 1.00 0.00 C ATOM 0 HA PRO A 13 -7.876 2.122 2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.703 3.654 0.887 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.268 4.081 2.530 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.216 5.447 0.522 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.204 5.018 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.353 3.712 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.934 4.116 0.110 1.00 0.00 H new ATOM 193 N ASN A 14 -8.978 0.591 0.259 1.00 0.00 N ATOM 194 CA ASN A 14 -9.812 -0.522 -0.191 1.00 0.00 C ATOM 195 C ASN A 14 -9.240 -1.867 0.264 1.00 0.00 C ATOM 196 O ASN A 14 -9.722 -2.924 -0.139 1.00 0.00 O ATOM 197 CB ASN A 14 -10.010 -0.494 -1.719 1.00 0.00 C ATOM 198 CG ASN A 14 -8.722 -0.572 -2.512 1.00 0.00 C ATOM 199 OD1 ASN A 14 -8.105 0.448 -2.792 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.317 -1.755 -2.891 1.00 0.00 N ATOM 0 H ASN A 14 -8.227 0.834 -0.387 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.791 -0.403 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.652 -1.327 -2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.536 0.422 -1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.462 -1.850 -3.438 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.856 -2.583 -2.640 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.487 -0.950 3.539 1.00 0.00 N HETATM 209 C WMH A 101 -1.339 -1.926 3.060 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.707 0.338 3.504 1.00 0.00 C HETATM 211 C2 WMH A 101 0.364 0.955 4.054 1.00 0.00 C HETATM 212 N1 WMH A 101 1.236 0.018 4.425 1.00 0.00 N HETATM 213 N2 WMH A 101 0.765 -1.147 4.134 1.00 0.00 N