USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 Single : A 3 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0436 USER MOD Single : A 10 A2G O4 : rot 134:sc= 0.298 USER MOD Single : A 10 A2G O6 : rot 29:sc= 0.801 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0548 USER MOD Single : A 11 A2G O4 : rot 90:sc= 0.0596 USER MOD Single : A 11 A2G O6 : rot 180:sc= -0.0578 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.647 -7.350 -36.059 1.00 0.00 C HETATM 2 O ACE A 1 -28.002 -6.308 -35.509 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.502 -7.992 -37.147 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.930 -8.050 -38.073 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.792 -8.996 -36.837 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.396 -7.390 -37.310 1.00 0.00 H new ATOM 7 N PRO A 2 -26.535 -7.955 -35.746 1.00 0.00 N ATOM 8 CA PRO A 2 -25.601 -7.449 -34.704 1.00 0.00 C ATOM 9 C PRO A 2 -25.375 -5.943 -34.824 1.00 0.00 C ATOM 10 O PRO A 2 -25.826 -5.312 -35.780 1.00 0.00 O ATOM 11 CB PRO A 2 -24.294 -8.218 -34.953 1.00 0.00 C ATOM 12 CG PRO A 2 -24.534 -9.126 -36.123 1.00 0.00 C ATOM 13 CD PRO A 2 -26.043 -9.192 -36.351 1.00 0.00 C ATOM 0 HA PRO A 2 -25.997 -7.604 -33.700 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.475 -7.529 -35.161 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.011 -8.792 -34.071 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.028 -8.748 -37.012 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.132 -10.120 -35.926 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.287 -9.244 -37.412 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.482 -10.071 -35.880 1.00 0.00 H new ATOM 21 N THR A 3 -24.672 -5.377 -33.848 1.00 0.00 N ATOM 22 CA THR A 3 -24.392 -3.945 -33.855 1.00 0.00 C ATOM 23 C THR A 3 -23.052 -3.659 -33.186 1.00 0.00 C ATOM 24 O THR A 3 -22.569 -4.452 -32.378 1.00 0.00 O ATOM 25 CB THR A 3 -25.503 -3.192 -33.120 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.122 -1.833 -32.956 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.734 -3.828 -31.749 1.00 0.00 C ATOM 0 H THR A 3 -24.289 -5.882 -33.049 1.00 0.00 H new ATOM 0 HA THR A 3 -24.348 -3.607 -34.890 1.00 0.00 H new ATOM 0 HB THR A 3 -26.424 -3.245 -33.701 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.833 -1.348 -32.487 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.526 -3.290 -31.227 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.026 -4.870 -31.876 1.00 0.00 H new ATOM 0 HG23 THR A 3 -24.815 -3.777 -31.165 1.00 0.00 H new ATOM 35 N THR A 4 -22.456 -2.521 -33.528 1.00 0.00 N ATOM 36 CA THR A 4 -21.171 -2.140 -32.953 1.00 0.00 C ATOM 37 C THR A 4 -21.153 -0.651 -32.621 1.00 0.00 C ATOM 38 O THR A 4 -22.038 0.097 -33.034 1.00 0.00 O ATOM 39 CB THR A 4 -20.043 -2.460 -33.937 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.264 -1.732 -35.126 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.048 -3.954 -34.264 1.00 0.00 C ATOM 0 H THR A 4 -22.839 -1.851 -34.195 1.00 0.00 H new ATOM 0 HA THR A 4 -21.023 -2.707 -32.034 1.00 0.00 H new ATOM 0 HB THR A 4 -19.084 -2.190 -33.495 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.243 -4.176 -34.965 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.901 -4.527 -33.349 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.004 -4.225 -34.712 1.00 0.00 H new ATOM 48 N THR A 5 -20.139 -0.231 -31.871 1.00 0.00 N ATOM 49 CA THR A 5 -20.017 1.171 -31.487 1.00 0.00 C ATOM 50 C THR A 5 -19.099 1.914 -32.451 1.00 0.00 C ATOM 51 O THR A 5 -18.240 1.313 -33.096 1.00 0.00 O ATOM 52 CB THR A 5 -19.460 1.276 -30.066 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.696 0.121 -29.795 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.611 1.354 -29.061 1.00 0.00 C ATOM 0 H THR A 5 -19.396 -0.835 -31.520 1.00 0.00 H new ATOM 0 HA THR A 5 -21.007 1.625 -31.524 1.00 0.00 H new ATOM 0 HB THR A 5 -18.844 2.171 -29.980 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.208 1.429 -28.051 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.221 2.232 -29.274 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.225 0.457 -29.141 1.00 0.00 H new ATOM 61 N PRO A 6 -19.270 3.204 -32.557 1.00 0.00 N ATOM 62 CA PRO A 6 -18.456 4.058 -33.463 1.00 0.00 C ATOM 63 C PRO A 6 -16.969 3.721 -33.386 1.00 0.00 C ATOM 64 O PRO A 6 -16.255 4.217 -32.515 1.00 0.00 O ATOM 65 CB PRO A 6 -18.716 5.492 -32.977 1.00 0.00 C ATOM 66 CG PRO A 6 -19.661 5.395 -31.814 1.00 0.00 C ATOM 67 CD PRO A 6 -20.258 3.991 -31.822 1.00 0.00 C ATOM 0 HA PRO A 6 -18.732 3.910 -34.507 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.785 5.973 -32.678 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.146 6.098 -33.774 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.136 5.583 -30.877 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.447 6.146 -31.895 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.402 3.611 -30.811 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.232 3.972 -32.312 1.00 0.00 H new ATOM 75 N LEU A 7 -16.511 2.873 -34.302 1.00 0.00 N ATOM 76 CA LEU A 7 -15.108 2.477 -34.326 1.00 0.00 C ATOM 77 C LEU A 7 -14.505 2.552 -32.927 1.00 0.00 C ATOM 78 O LEU A 7 -15.161 2.218 -31.939 1.00 0.00 O ATOM 79 CB LEU A 7 -14.323 3.390 -35.270 1.00 0.00 C ATOM 80 CG LEU A 7 -13.074 2.660 -35.766 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.396 1.920 -37.066 1.00 0.00 C ATOM 82 CD2 LEU A 7 -11.958 3.676 -36.022 1.00 0.00 C ATOM 0 H LEU A 7 -17.085 2.450 -35.031 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.048 1.448 -34.681 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.947 3.680 -36.115 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.040 4.307 -34.754 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.749 1.944 -35.011 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.505 1.400 -37.419 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.191 1.196 -36.885 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.721 2.636 -37.821 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.067 3.157 -36.376 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.284 4.392 -36.776 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.727 4.204 -35.097 1.00 0.00 H new ATOM 94 N LYS A 8 -13.254 2.991 -32.850 1.00 0.00 N ATOM 95 CA LYS A 8 -12.572 3.105 -31.566 1.00 0.00 C ATOM 96 C LYS A 8 -11.383 4.055 -31.672 1.00 0.00 C ATOM 97 O LYS A 8 -10.408 3.755 -32.359 1.00 0.00 O ATOM 98 CB LYS A 8 -12.088 1.728 -31.106 1.00 0.00 C ATOM 99 CG LYS A 8 -11.762 1.774 -29.611 1.00 0.00 C ATOM 100 CD LYS A 8 -13.019 1.443 -28.805 1.00 0.00 C ATOM 101 CE LYS A 8 -12.942 2.123 -27.436 1.00 0.00 C ATOM 102 NZ LYS A 8 -13.724 1.333 -26.444 1.00 0.00 N ATOM 0 H LYS A 8 -12.694 3.272 -33.655 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.277 3.504 -30.837 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.855 0.978 -31.299 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.205 1.433 -31.673 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.970 1.062 -29.378 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.392 2.763 -29.339 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.906 1.780 -29.341 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.111 0.364 -28.682 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.903 2.203 -27.116 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.335 3.138 -27.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.672 1.795 -25.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.717 1.279 -26.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.330 0.373 -26.376 1.00 0.00 H new HETATM 116 N NH2 A 9 -11.408 5.190 -31.028 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.070 -1.707 -35.921 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.160 -0.929 -35.480 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.586 -0.009 -36.626 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.711 0.821 -36.212 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.978 -0.862 -37.834 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.251 -0.015 -38.942 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.829 -1.808 -38.186 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.715 -1.051 -38.640 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.429 -2.608 -36.944 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.222 -3.492 -37.267 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.028 -2.745 -37.087 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.590 2.141 -36.110 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.542 2.738 -36.355 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.825 2.894 -35.626 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.901 -1.371 -38.199 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.448 0.065 -39.498 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.606 0.381 -35.997 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.651 2.720 -36.316 1.00 0.00 H new HETATM 0 H8A A2G A 10 -22.101 2.540 -34.633 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.607 3.961 -35.583 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.286 -3.854 -38.293 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.264 -3.232 -36.627 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.149 -2.492 -38.972 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.867 -1.445 -37.594 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.756 0.644 -36.896 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.172 -2.058 -36.403 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.216 -4.369 -36.620 1.00 0.00 H new HETATM 148 O A2G A 11 -17.705 0.723 -27.769 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.489 0.415 -29.128 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.588 -0.818 -29.202 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.332 -1.170 -30.594 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.272 -1.983 -28.482 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.389 -3.093 -28.434 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.636 -1.558 -27.058 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.448 -1.337 -26.312 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.457 -0.268 -27.105 1.00 0.00 C HETATM 157 C6 A2G A 11 -18.749 0.210 -25.681 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.028 0.825 -25.641 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.103 -1.129 -31.098 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.119 -0.798 -30.437 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.972 -1.468 -32.579 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.175 -0.400 -26.401 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -15.876 -3.067 -27.599 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.109 -1.452 -31.191 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.335 -2.481 -32.754 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.562 -0.765 -33.167 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.925 -1.401 -32.876 1.00 0.00 H new HETATM 0 H6 A2G A 11 -17.984 0.916 -25.359 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.395 -0.451 -27.628 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.222 -2.344 -26.582 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.178 -2.263 -29.020 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.635 -0.601 -28.720 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.216 1.130 -24.729 1.00 0.00 H new HETATM 0 H14 A2G A 11 -18.717 -0.632 -24.990 1.00 0.00 H new