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 Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.101 (180deg=-0.101) USER MOD Set 1.2: A 14 ASN : amide:sc= -1.04 K(o=-1.1,f=-11!) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0658) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.0374 K(o=0.037,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.989 -1.906 0.912 1.00 0.00 N ATOM 2 CA GLY A 1 -7.384 -3.072 1.506 1.00 0.00 C ATOM 3 C GLY A 1 -6.062 -3.434 0.868 1.00 0.00 C ATOM 4 O GLY A 1 -5.311 -4.258 1.407 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.892 -1.703 1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.232 -2.895 2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.068 -3.916 1.418 1.00 0.00 H new ATOM 8 N LYS A 2 -5.765 -2.825 -0.264 1.00 0.00 N ATOM 9 CA LYS A 2 -4.518 -3.081 -0.966 1.00 0.00 C ATOM 10 C LYS A 2 -3.349 -2.433 -0.235 1.00 0.00 C ATOM 11 O LYS A 2 -3.417 -1.274 0.154 1.00 0.00 O ATOM 12 CB LYS A 2 -4.591 -2.593 -2.424 1.00 0.00 C ATOM 13 CG LYS A 2 -5.455 -3.441 -3.349 1.00 0.00 C ATOM 14 CD LYS A 2 -4.872 -4.833 -3.540 1.00 0.00 C ATOM 15 CE LYS A 2 -5.681 -5.650 -4.537 1.00 0.00 C ATOM 16 NZ LYS A 2 -7.070 -5.877 -4.085 1.00 0.00 N ATOM 0 H LYS A 2 -6.373 -2.145 -0.721 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.356 -4.159 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.974 -1.572 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.580 -2.557 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.461 -3.521 -2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.545 -2.948 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.842 -4.752 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.845 -5.351 -2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.694 -5.136 -5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.192 -6.611 -4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.539 -6.548 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.062 -6.268 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.588 -4.975 -4.088 1.00 0.00 H new ATOM 30 N ALA A 3 -2.310 -3.188 -0.029 1.00 0.00 N ATOM 31 CA ALA A 3 -1.126 -2.724 0.661 1.00 0.00 C ATOM 32 C ALA A 3 0.122 -3.121 -0.065 1.00 0.00 C ATOM 33 O ALA A 3 0.271 -4.270 -0.488 1.00 0.00 O ATOM 34 CB ALA A 3 -1.112 -3.211 2.121 1.00 0.00 C ATOM 0 H ALA A 3 -2.253 -4.159 -0.337 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.155 -1.635 0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.212 -2.848 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.991 -2.829 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.123 -4.301 2.141 1.00 0.00 H new ATOM 39 N LEU A 4 1.004 -2.174 -0.223 1.00 0.00 N ATOM 40 CA LEU A 4 2.245 -2.387 -0.898 1.00 0.00 C ATOM 41 C LEU A 4 3.377 -2.117 0.060 1.00 0.00 C ATOM 42 O LEU A 4 3.653 -0.960 0.429 1.00 0.00 O ATOM 43 CB LEU A 4 2.348 -1.472 -2.114 1.00 0.00 C ATOM 44 CG LEU A 4 3.597 -1.623 -2.990 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.655 -3.007 -3.616 1.00 0.00 C ATOM 46 CD2 LEU A 4 3.628 -0.545 -4.062 1.00 0.00 C ATOM 0 H LEU A 4 0.876 -1.222 0.119 1.00 0.00 H new ATOM 0 HA LEU A 4 2.301 -3.419 -1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.472 -1.640 -2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.299 -0.440 -1.767 1.00 0.00 H new ATOM 0 HG LEU A 4 4.476 -1.503 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.550 -3.090 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.685 -3.761 -2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.772 -3.164 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.521 -0.667 -4.675 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.742 -0.632 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.643 0.437 -3.590 1.00 0.00 H new ATOM 58 N PHE A 5 4.000 -3.166 0.485 1.00 0.00 N ATOM 59 CA PHE A 5 5.089 -3.076 1.421 1.00 0.00 C ATOM 60 C PHE A 5 6.401 -2.895 0.690 1.00 0.00 C ATOM 61 O PHE A 5 7.133 -3.845 0.410 1.00 0.00 O ATOM 62 CB PHE A 5 5.143 -4.286 2.356 1.00 0.00 C ATOM 63 CG PHE A 5 3.924 -4.450 3.220 1.00 0.00 C ATOM 64 CD1 PHE A 5 2.907 -5.316 2.856 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.801 -3.741 4.400 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.793 -5.473 3.655 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.691 -3.890 5.201 1.00 0.00 C ATOM 68 CZ PHE A 5 1.685 -4.758 4.830 1.00 0.00 C ATOM 0 H PHE A 5 3.773 -4.117 0.196 1.00 0.00 H new ATOM 0 HA PHE A 5 4.915 -2.200 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.275 -5.188 1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.020 -4.197 2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.987 -5.875 1.936 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.586 -3.061 4.698 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.008 -6.154 3.361 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.608 -3.328 6.119 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.815 -4.878 5.458 1.00 0.00 H new ATOM 78 N SER A 6 6.646 -1.692 0.324 1.00 0.00 N ATOM 79 CA SER A 6 7.826 -1.301 -0.366 1.00 0.00 C ATOM 80 C SER A 6 8.311 -0.035 0.300 1.00 0.00 C ATOM 81 O SER A 6 7.905 0.238 1.423 1.00 0.00 O ATOM 82 CB SER A 6 7.479 -1.069 -1.837 1.00 0.00 C ATOM 83 OG SER A 6 6.918 -2.248 -2.399 1.00 0.00 O ATOM 0 H SER A 6 6.006 -0.918 0.503 1.00 0.00 H new ATOM 0 HA SER A 6 8.607 -2.060 -0.328 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.773 -0.243 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.375 -0.784 -2.389 1.00 0.00 H new ATOM 0 HG SER A 6 6.698 -2.089 -3.341 1.00 0.00 H new ATOM 89 N ASN A 7 9.170 0.707 -0.330 1.00 0.00 N ATOM 90 CA ASN A 7 9.589 1.964 0.241 1.00 0.00 C ATOM 91 C ASN A 7 9.040 3.128 -0.578 1.00 0.00 C ATOM 92 O ASN A 7 9.380 3.275 -1.757 1.00 0.00 O ATOM 93 CB ASN A 7 11.133 2.077 0.425 1.00 0.00 C ATOM 94 CG ASN A 7 11.960 1.960 -0.853 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.614 1.228 -1.786 1.00 0.00 O ATOM 96 ND2 ASN A 7 13.041 2.691 -0.914 1.00 0.00 N ATOM 0 H ASN A 7 9.594 0.474 -1.228 1.00 0.00 H new ATOM 0 HA ASN A 7 9.169 2.008 1.246 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.356 3.035 0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.456 1.300 1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.626 2.667 -1.749 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.300 3.285 -0.127 1.00 0.00 H new ATOM 103 N PRO A 8 8.128 3.944 -0.014 1.00 0.00 N ATOM 104 CA PRO A 8 7.567 3.764 1.343 1.00 0.00 C ATOM 105 C PRO A 8 6.325 2.834 1.332 1.00 0.00 C ATOM 106 O PRO A 8 5.700 2.639 0.274 1.00 0.00 O ATOM 107 CB PRO A 8 7.146 5.192 1.699 1.00 0.00 C ATOM 108 CG PRO A 8 6.735 5.801 0.402 1.00 0.00 C ATOM 109 CD PRO A 8 7.580 5.153 -0.666 1.00 0.00 C ATOM 0 HA PRO A 8 8.268 3.305 2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.325 5.195 2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.968 5.745 2.153 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.675 5.631 0.213 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.888 6.880 0.415 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.985 4.897 -1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.375 5.818 -1.003 1.00 0.00 H new ATOM 117 N PRO A 9 5.979 2.216 2.478 1.00 0.00 N ATOM 118 CA PRO A 9 4.804 1.350 2.577 1.00 0.00 C ATOM 119 C PRO A 9 3.522 2.149 2.396 1.00 0.00 C ATOM 120 O PRO A 9 3.194 3.032 3.213 1.00 0.00 O ATOM 121 CB PRO A 9 4.884 0.767 3.993 1.00 0.00 C ATOM 122 CG PRO A 9 5.766 1.705 4.746 1.00 0.00 C ATOM 123 CD PRO A 9 6.722 2.278 3.748 1.00 0.00 C ATOM 0 HA PRO A 9 4.791 0.579 1.806 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.896 0.701 4.449 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.298 -0.241 3.982 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.180 2.493 5.220 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.300 1.183 5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.999 3.302 4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.645 1.701 3.700 1.00 0.00 H new ATOM 131 N ILE A 10 2.826 1.874 1.336 1.00 0.00 N ATOM 132 CA ILE A 10 1.624 2.588 1.017 1.00 0.00 C ATOM 133 C ILE A 10 0.437 1.642 1.047 1.00 0.00 C ATOM 134 O ILE A 10 0.513 0.502 0.545 1.00 0.00 O ATOM 135 CB ILE A 10 1.737 3.313 -0.366 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.445 4.082 -0.689 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.090 2.329 -1.485 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.496 4.872 -1.978 1.00 0.00 C ATOM 0 H ILE A 10 3.074 1.147 0.665 1.00 0.00 H new ATOM 0 HA ILE A 10 1.473 3.361 1.770 1.00 0.00 H new ATOM 0 HB ILE A 10 2.550 4.035 -0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.382 3.374 -0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.227 4.764 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.161 2.865 -2.432 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.046 1.855 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.315 1.566 -1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.455 5.383 -2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.299 5.607 -1.923 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.681 4.195 -2.812 1.00 0.00 H new ATOM 150 N ALA A 11 -0.625 2.064 1.687 1.00 0.00 N ATOM 151 CA ALA A 11 -1.808 1.271 1.760 1.00 0.00 C ATOM 152 C ALA A 11 -2.967 2.041 1.239 1.00 0.00 C ATOM 153 O ALA A 11 -3.052 3.256 1.411 1.00 0.00 O ATOM 154 CB ALA A 11 -2.087 0.735 3.172 1.00 0.00 C ATOM 0 H ALA A 11 -0.686 2.962 2.166 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.648 0.393 1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.000 0.140 3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.252 0.114 3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.207 1.571 3.861 1.00 0.00 H new ATOM 159 N PHE A 12 -3.829 1.355 0.597 1.00 0.00 N ATOM 160 CA PHE A 12 -4.963 1.933 -0.039 1.00 0.00 C ATOM 161 C PHE A 12 -6.207 1.566 0.754 1.00 0.00 C ATOM 162 O PHE A 12 -6.293 0.447 1.283 1.00 0.00 O ATOM 163 CB PHE A 12 -5.069 1.429 -1.483 1.00 0.00 C ATOM 164 CG PHE A 12 -3.833 1.656 -2.318 1.00 0.00 C ATOM 165 CD1 PHE A 12 -3.627 2.860 -2.955 1.00 0.00 C ATOM 166 CD2 PHE A 12 -2.885 0.654 -2.466 1.00 0.00 C ATOM 167 CE1 PHE A 12 -2.498 3.068 -3.726 1.00 0.00 C ATOM 168 CE2 PHE A 12 -1.758 0.855 -3.234 1.00 0.00 C ATOM 169 CZ PHE A 12 -1.563 2.063 -3.864 1.00 0.00 C ATOM 0 H PHE A 12 -3.771 0.342 0.491 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.862 3.018 -0.069 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.290 0.362 -1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.913 1.922 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.356 3.650 -2.851 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.032 -0.296 -1.973 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.348 4.017 -4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.029 0.065 -3.341 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.680 2.224 -4.465 1.00 0.00 H new ATOM 179 N PRO A 13 -7.171 2.493 0.878 1.00 0.00 N ATOM 180 CA PRO A 13 -8.421 2.295 1.662 1.00 0.00 C ATOM 181 C PRO A 13 -9.320 1.130 1.179 1.00 0.00 C ATOM 182 O PRO A 13 -10.375 0.888 1.744 1.00 0.00 O ATOM 183 CB PRO A 13 -9.163 3.631 1.494 1.00 0.00 C ATOM 184 CG PRO A 13 -8.567 4.245 0.274 1.00 0.00 C ATOM 185 CD PRO A 13 -7.127 3.846 0.289 1.00 0.00 C ATOM 0 HA PRO A 13 -8.179 2.024 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.235 3.476 1.376 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.028 4.271 2.366 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.064 3.888 -0.628 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.674 5.330 0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.699 3.837 -0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.524 4.529 0.888 1.00 0.00 H new ATOM 193 N ASN A 14 -8.909 0.437 0.136 1.00 0.00 N ATOM 194 CA ASN A 14 -9.659 -0.715 -0.379 1.00 0.00 C ATOM 195 C ASN A 14 -9.073 -2.019 0.173 1.00 0.00 C ATOM 196 O ASN A 14 -9.575 -3.111 -0.105 1.00 0.00 O ATOM 197 CB ASN A 14 -9.630 -0.758 -1.919 1.00 0.00 C ATOM 198 CG ASN A 14 -8.243 -1.026 -2.490 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.232 -0.676 -1.893 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.181 -1.659 -3.619 1.00 0.00 N ATOM 0 H ASN A 14 -8.055 0.645 -0.382 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.693 -0.608 -0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.314 -1.532 -2.267 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.998 0.191 -2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.274 -1.878 -4.032 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.039 -1.939 -4.095 1.00 0.00 H new