USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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 5 THR OG1 : rot 180:sc= -0.389 USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.132 (180deg=-0.678) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0546 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0732 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0537 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0551 USER MOD Single : A 11 A2G O4 : rot 134:sc= 1.04 USER MOD Single : A 11 A2G O6 : rot 100:sc= 0.353! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.485 -53.087 -20.054 1.00 0.00 C HETATM 2 O ACE A 1 0.295 -53.440 -19.169 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.854 -52.511 -19.707 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.935 -51.500 -20.106 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.633 -53.136 -20.143 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.974 -52.485 -18.624 1.00 0.00 H new ATOM 7 N PRO A 2 -0.187 -53.184 -21.321 1.00 0.00 N ATOM 8 CA PRO A 2 1.108 -53.726 -21.810 1.00 0.00 C ATOM 9 C PRO A 2 2.294 -53.171 -21.024 1.00 0.00 C ATOM 10 O PRO A 2 2.242 -52.051 -20.514 1.00 0.00 O ATOM 11 CB PRO A 2 1.177 -53.289 -23.282 1.00 0.00 C ATOM 12 CG PRO A 2 -0.077 -52.515 -23.568 1.00 0.00 C ATOM 13 CD PRO A 2 -1.055 -52.787 -22.428 1.00 0.00 C ATOM 0 HA PRO A 2 1.161 -54.808 -21.688 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.059 -52.674 -23.461 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.254 -54.156 -23.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.139 -51.449 -23.642 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.506 -52.820 -24.522 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.640 -51.901 -22.181 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.763 -53.575 -22.686 1.00 0.00 H new ATOM 21 N THR A 3 3.358 -53.960 -20.932 1.00 0.00 N ATOM 22 CA THR A 3 4.550 -53.537 -20.206 1.00 0.00 C ATOM 23 C THR A 3 5.811 -54.034 -20.907 1.00 0.00 C ATOM 24 O THR A 3 5.739 -54.634 -21.980 1.00 0.00 O ATOM 25 CB THR A 3 4.511 -54.081 -18.776 1.00 0.00 C ATOM 26 OG1 THR A 3 4.456 -55.490 -18.831 1.00 0.00 O ATOM 27 CG2 THR A 3 3.264 -53.565 -18.057 1.00 0.00 C ATOM 0 H THR A 3 3.420 -54.889 -21.348 1.00 0.00 H new ATOM 0 HA THR A 3 4.568 -52.447 -20.180 1.00 0.00 H new ATOM 0 HB THR A 3 5.400 -53.753 -18.237 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.243 -53.956 -17.040 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.286 -52.476 -18.027 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.373 -53.895 -18.591 1.00 0.00 H new ATOM 34 N THR A 4 6.962 -53.781 -20.294 1.00 0.00 N ATOM 35 CA THR A 4 8.232 -54.208 -20.870 1.00 0.00 C ATOM 36 C THR A 4 9.139 -54.793 -19.791 1.00 0.00 C ATOM 37 O THR A 4 9.035 -54.436 -18.618 1.00 0.00 O ATOM 38 CB THR A 4 8.930 -53.020 -21.536 1.00 0.00 C ATOM 39 OG1 THR A 4 9.222 -52.057 -20.548 1.00 0.00 O ATOM 40 CG2 THR A 4 8.002 -52.392 -22.578 1.00 0.00 C ATOM 0 H THR A 4 7.042 -53.286 -19.406 1.00 0.00 H new ATOM 0 HA THR A 4 8.031 -54.976 -21.617 1.00 0.00 H new ATOM 0 HB THR A 4 9.845 -53.359 -22.022 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.503 -51.547 -23.049 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.751 -53.134 -23.336 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.089 -52.047 -22.092 1.00 0.00 H new ATOM 47 N THR A 5 10.028 -55.694 -20.198 1.00 0.00 N ATOM 48 CA THR A 5 10.946 -56.325 -19.256 1.00 0.00 C ATOM 49 C THR A 5 12.149 -55.424 -18.997 1.00 0.00 C ATOM 50 O THR A 5 12.457 -54.535 -19.791 1.00 0.00 O ATOM 51 CB THR A 5 11.422 -57.669 -19.813 1.00 0.00 C ATOM 52 OG1 THR A 5 12.833 -57.764 -19.674 1.00 0.00 O ATOM 53 CG2 THR A 5 11.045 -57.774 -21.291 1.00 0.00 C ATOM 0 H THR A 5 10.132 -56.001 -21.165 1.00 0.00 H new ATOM 0 HA THR A 5 10.419 -56.488 -18.316 1.00 0.00 H new ATOM 0 HB THR A 5 10.946 -58.480 -19.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.139 -58.625 -20.029 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.385 -58.731 -21.686 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.963 -57.701 -21.396 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.519 -56.964 -21.846 1.00 0.00 H new ATOM 61 N PRO A 6 12.828 -55.642 -17.903 1.00 0.00 N ATOM 62 CA PRO A 6 14.019 -54.841 -17.514 1.00 0.00 C ATOM 63 C PRO A 6 14.964 -54.614 -18.692 1.00 0.00 C ATOM 64 O PRO A 6 15.755 -55.489 -19.042 1.00 0.00 O ATOM 65 CB PRO A 6 14.702 -55.676 -16.419 1.00 0.00 C ATOM 66 CG PRO A 6 13.877 -56.915 -16.234 1.00 0.00 C ATOM 67 CD PRO A 6 12.532 -56.679 -16.916 1.00 0.00 C ATOM 0 HA PRO A 6 13.739 -53.845 -17.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.722 -55.931 -16.708 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.766 -55.113 -15.488 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.380 -57.779 -16.668 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.737 -57.127 -15.174 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.156 -57.587 -17.388 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.773 -56.352 -16.205 1.00 0.00 H new ATOM 75 N LEU A 7 14.875 -53.434 -19.297 1.00 0.00 N ATOM 76 CA LEU A 7 15.727 -53.103 -20.433 1.00 0.00 C ATOM 77 C LEU A 7 15.683 -51.605 -20.718 1.00 0.00 C ATOM 78 O LEU A 7 15.103 -50.835 -19.952 1.00 0.00 O ATOM 79 CB LEU A 7 15.267 -53.875 -21.672 1.00 0.00 C ATOM 80 CG LEU A 7 16.334 -54.898 -22.061 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.716 -55.960 -22.971 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.471 -54.192 -22.803 1.00 0.00 C ATOM 0 H LEU A 7 14.227 -52.696 -19.022 1.00 0.00 H new ATOM 0 HA LEU A 7 16.752 -53.384 -20.189 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.322 -54.379 -21.469 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.090 -53.186 -22.498 1.00 0.00 H new ATOM 0 HG LEU A 7 16.725 -55.373 -21.161 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.477 -56.689 -23.248 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.906 -56.464 -22.444 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.324 -55.485 -23.870 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.232 -54.921 -23.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.079 -53.717 -23.702 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.913 -53.435 -22.156 1.00 0.00 H new ATOM 94 N LYS A 8 16.297 -51.200 -21.825 1.00 0.00 N ATOM 95 CA LYS A 8 16.320 -49.792 -22.201 1.00 0.00 C ATOM 96 C LYS A 8 15.041 -49.412 -22.939 1.00 0.00 C ATOM 97 O LYS A 8 14.555 -48.289 -22.804 1.00 0.00 O ATOM 98 CB LYS A 8 17.530 -49.510 -23.094 1.00 0.00 C ATOM 99 CG LYS A 8 17.469 -50.403 -24.335 1.00 0.00 C ATOM 100 CD LYS A 8 18.800 -51.135 -24.505 1.00 0.00 C ATOM 101 CE LYS A 8 18.747 -52.010 -25.758 1.00 0.00 C ATOM 102 NZ LYS A 8 18.483 -51.155 -26.950 1.00 0.00 N ATOM 0 H LYS A 8 16.782 -51.822 -22.473 1.00 0.00 H new ATOM 0 HA LYS A 8 16.392 -49.194 -21.292 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.541 -48.461 -23.389 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.452 -49.696 -22.544 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.656 -51.123 -24.238 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.258 -49.801 -25.219 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.615 -50.415 -24.586 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.003 -51.750 -23.628 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.689 -52.544 -25.882 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.965 -52.762 -25.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.791 -51.653 -27.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.465 -50.952 -27.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.009 -50.262 -26.860 1.00 0.00 H new HETATM 116 N NH2 A 9 14.462 -50.287 -23.715 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 5.802 -55.929 -16.975 1.00 0.00 O HETATM 121 C1 A2G A 10 5.642 -56.095 -18.365 1.00 0.00 C HETATM 122 C2 A2G A 10 5.562 -57.594 -18.663 1.00 0.00 C HETATM 123 N2 A2G A 10 5.402 -57.814 -20.094 1.00 0.00 N HETATM 124 C3 A2G A 10 4.376 -58.193 -17.902 1.00 0.00 C HETATM 125 O3 A2G A 10 4.372 -59.603 -18.068 1.00 0.00 O HETATM 126 C4 A2G A 10 4.501 -57.855 -16.416 1.00 0.00 C HETATM 127 O4 A2G A 10 5.633 -58.518 -15.872 1.00 0.00 O HETATM 128 C5 A2G A 10 4.666 -56.343 -16.248 1.00 0.00 C HETATM 129 C6 A2G A 10 4.880 -56.008 -14.771 1.00 0.00 C HETATM 130 O6 A2G A 10 4.116 -56.896 -13.969 1.00 0.00 O HETATM 131 C7 A2G A 10 6.308 -58.493 -20.791 1.00 0.00 C HETATM 132 O7 A2G A 10 7.323 -58.972 -20.284 1.00 0.00 O HETATM 133 C8 A2G A 10 6.038 -58.639 -22.285 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.417 -57.934 -15.938 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.827 -60.023 -17.308 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.581 -57.441 -20.570 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.092 -59.160 -22.435 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.985 -57.651 -22.743 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.844 -59.210 -22.746 1.00 0.00 H new HETATM 0 H6 A2G A 10 4.584 -54.977 -14.574 1.00 0.00 H new HETATM 0 H5 A2G A 10 3.772 -55.835 -16.611 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.602 -58.183 -15.893 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.446 -57.778 -18.292 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.484 -58.078 -18.341 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.254 -56.683 -13.022 1.00 0.00 H new HETATM 0 H14 A2G A 10 5.937 -56.090 -14.518 1.00 0.00 H new HETATM 148 O A2G A 11 11.054 -51.070 -21.606 1.00 0.00 O HETATM 149 C1 A2G A 11 10.600 -51.768 -20.467 1.00 0.00 C HETATM 150 C2 A2G A 11 10.833 -50.884 -19.240 1.00 0.00 C HETATM 151 N2 A2G A 11 10.382 -51.570 -18.036 1.00 0.00 N HETATM 152 C3 A2G A 11 10.067 -49.571 -19.416 1.00 0.00 C HETATM 153 O3 A2G A 11 10.380 -48.693 -18.345 1.00 0.00 O HETATM 154 C4 A2G A 11 10.468 -48.919 -20.742 1.00 0.00 C HETATM 155 O4 A2G A 11 11.831 -48.524 -20.681 1.00 0.00 O HETATM 156 C5 A2G A 11 10.279 -49.924 -21.880 1.00 0.00 C HETATM 157 C6 A2G A 11 10.761 -49.310 -23.196 1.00 0.00 C HETATM 158 O6 A2G A 11 12.181 -49.314 -23.229 1.00 0.00 O HETATM 159 C7 A2G A 11 11.242 -51.925 -17.085 1.00 0.00 C HETATM 160 O7 A2G A 11 12.450 -51.703 -17.158 1.00 0.00 O HETATM 161 C8 A2G A 11 10.648 -52.627 -15.869 1.00 0.00 C HETATM 0 HO4 A2G A 11 12.291 -48.807 -21.499 1.00 0.00 H new HETATM 0 HO3 A2G A 11 11.101 -48.088 -18.618 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.391 -51.781 -17.920 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.922 -51.971 -15.388 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.153 -53.545 -16.185 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.443 -52.867 -15.163 1.00 0.00 H new HETATM 0 H6 A2G A 11 10.387 -48.291 -23.292 1.00 0.00 H new HETATM 0 H5 A2G A 11 9.224 -50.186 -21.963 1.00 0.00 H new HETATM 0 H4 A2G A 11 9.844 -48.044 -20.922 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.996 -49.774 -19.420 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.898 -50.673 -19.140 1.00 0.00 H new HETATM 0 H15 A2G A 11 12.494 -50.071 -23.767 1.00 0.00 H new HETATM 0 H14 A2G A 11 10.366 -49.876 -24.040 1.00 0.00 H new