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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0491 USER MOD Single : A 10 A2G O4 : rot 128:sc= 1.08 USER MOD Single : A 10 A2G O6 : rot 39:sc= 0.998 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0441 USER MOD Single : A 11 A2G O4 : rot -140:sc= -0.0108 USER MOD Single : A 11 A2G O6 : rot -25:sc= 0.116 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -24.343 -7.955 -35.897 1.00 0.00 C HETATM 2 O ACE A 1 -24.248 -7.133 -36.807 1.00 0.00 O HETATM 3 CH3 ACE A 1 -23.263 -9.010 -35.678 1.00 0.00 C HETATM 0 H1 ACE A 1 -22.838 -8.894 -34.681 1.00 0.00 H new HETATM 0 H2 ACE A 1 -23.701 -10.004 -35.773 1.00 0.00 H new HETATM 0 H3 ACE A 1 -22.477 -8.887 -36.423 1.00 0.00 H new ATOM 7 N PRO A 2 -25.359 -7.969 -35.078 1.00 0.00 N ATOM 8 CA PRO A 2 -26.487 -7.002 -35.169 1.00 0.00 C ATOM 9 C PRO A 2 -25.998 -5.573 -35.391 1.00 0.00 C ATOM 10 O PRO A 2 -26.243 -4.978 -36.440 1.00 0.00 O ATOM 11 CB PRO A 2 -27.211 -7.129 -33.820 1.00 0.00 C ATOM 12 CG PRO A 2 -26.466 -8.154 -33.016 1.00 0.00 C ATOM 13 CD PRO A 2 -25.544 -8.908 -33.974 1.00 0.00 C ATOM 0 HA PRO A 2 -27.136 -7.220 -36.017 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.230 -6.171 -33.301 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.248 -7.433 -33.966 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.888 -7.675 -32.225 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.161 -8.841 -32.532 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.596 -9.163 -33.501 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.993 -9.842 -34.312 1.00 0.00 H new ATOM 21 N THR A 3 -25.308 -5.028 -34.395 1.00 0.00 N ATOM 22 CA THR A 3 -24.791 -3.668 -34.491 1.00 0.00 C ATOM 23 C THR A 3 -23.492 -3.532 -33.703 1.00 0.00 C ATOM 24 O THR A 3 -23.128 -4.417 -32.929 1.00 0.00 O ATOM 25 CB THR A 3 -25.823 -2.676 -33.951 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.836 -3.385 -33.251 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.449 -1.904 -35.114 1.00 0.00 C ATOM 0 H THR A 3 -25.095 -5.503 -33.518 1.00 0.00 H new ATOM 0 HA THR A 3 -24.592 -3.449 -35.540 1.00 0.00 H new ATOM 0 HB THR A 3 -25.335 -1.975 -33.274 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.497 -2.751 -32.903 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.184 -1.198 -34.728 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.671 -1.361 -35.651 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.939 -2.602 -35.793 1.00 0.00 H new ATOM 35 N THR A 4 -22.796 -2.417 -33.905 1.00 0.00 N ATOM 36 CA THR A 4 -21.539 -2.176 -33.208 1.00 0.00 C ATOM 37 C THR A 4 -21.448 -0.722 -32.754 1.00 0.00 C ATOM 38 O THR A 4 -22.296 0.101 -33.102 1.00 0.00 O ATOM 39 CB THR A 4 -20.360 -2.499 -34.129 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.466 -1.707 -35.291 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.406 -3.974 -34.532 1.00 0.00 C ATOM 0 H THR A 4 -23.079 -1.672 -34.541 1.00 0.00 H new ATOM 0 HA THR A 4 -21.502 -2.822 -32.331 1.00 0.00 H new ATOM 0 HB THR A 4 -19.424 -2.294 -33.610 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.565 -4.198 -35.188 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.347 -4.597 -33.640 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.339 -4.179 -35.056 1.00 0.00 H new ATOM 48 N THR A 5 -20.417 -0.413 -31.976 1.00 0.00 N ATOM 49 CA THR A 5 -20.228 0.944 -31.476 1.00 0.00 C ATOM 50 C THR A 5 -19.269 1.718 -32.376 1.00 0.00 C ATOM 51 O THR A 5 -18.377 1.139 -32.995 1.00 0.00 O ATOM 52 CB THR A 5 -19.672 0.903 -30.051 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.673 -0.090 -29.985 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.789 0.546 -29.069 1.00 0.00 C ATOM 0 H THR A 5 -19.703 -1.079 -31.679 1.00 0.00 H new ATOM 0 HA THR A 5 -21.194 1.448 -31.475 1.00 0.00 H new ATOM 0 HB THR A 5 -19.260 1.878 -29.791 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.388 0.518 -28.056 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.578 1.296 -29.126 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.199 -0.431 -29.324 1.00 0.00 H new ATOM 61 N PRO A 6 -19.443 3.008 -32.454 1.00 0.00 N ATOM 62 CA PRO A 6 -18.595 3.891 -33.300 1.00 0.00 C ATOM 63 C PRO A 6 -17.112 3.559 -33.164 1.00 0.00 C ATOM 64 O PRO A 6 -16.369 4.259 -32.476 1.00 0.00 O ATOM 65 CB PRO A 6 -18.885 5.310 -32.786 1.00 0.00 C ATOM 66 CG PRO A 6 -19.879 5.178 -31.670 1.00 0.00 C ATOM 67 CD PRO A 6 -20.468 3.770 -31.743 1.00 0.00 C ATOM 0 HA PRO A 6 -18.823 3.771 -34.359 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.970 5.787 -32.433 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.283 5.936 -33.585 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.397 5.342 -30.706 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.665 5.928 -31.766 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.655 3.361 -30.750 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.418 3.760 -32.277 1.00 0.00 H new ATOM 75 N LEU A 7 -16.687 2.487 -33.824 1.00 0.00 N ATOM 76 CA LEU A 7 -15.290 2.074 -33.774 1.00 0.00 C ATOM 77 C LEU A 7 -14.629 2.573 -32.492 1.00 0.00 C ATOM 78 O LEU A 7 -13.874 3.545 -32.510 1.00 0.00 O ATOM 79 CB LEU A 7 -14.538 2.626 -34.986 1.00 0.00 C ATOM 80 CG LEU A 7 -13.134 2.020 -35.037 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.236 0.515 -35.292 1.00 0.00 C ATOM 82 CD2 LEU A 7 -12.337 2.676 -36.167 1.00 0.00 C ATOM 0 H LEU A 7 -17.286 1.892 -34.396 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.252 0.985 -33.789 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.080 2.391 -35.902 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.474 3.712 -34.924 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.629 2.193 -34.087 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.236 0.084 -35.328 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.804 0.047 -34.488 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.741 0.340 -36.242 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.336 2.245 -36.204 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.842 2.503 -37.117 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.264 3.748 -35.986 1.00 0.00 H new ATOM 94 N LYS A 8 -14.919 1.902 -31.382 1.00 0.00 N ATOM 95 CA LYS A 8 -14.347 2.286 -30.097 1.00 0.00 C ATOM 96 C LYS A 8 -14.391 3.800 -29.923 1.00 0.00 C ATOM 97 O LYS A 8 -15.379 4.340 -29.426 1.00 0.00 O ATOM 98 CB LYS A 8 -12.898 1.801 -30.005 1.00 0.00 C ATOM 99 CG LYS A 8 -12.286 2.272 -28.684 1.00 0.00 C ATOM 100 CD LYS A 8 -11.122 1.354 -28.305 1.00 0.00 C ATOM 101 CE LYS A 8 -10.513 1.823 -26.982 1.00 0.00 C ATOM 102 NZ LYS A 8 -9.027 1.844 -27.099 1.00 0.00 N ATOM 0 H LYS A 8 -15.542 1.095 -31.346 1.00 0.00 H new ATOM 0 HA LYS A 8 -14.936 1.823 -29.305 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.863 0.713 -30.067 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.320 2.187 -30.844 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.936 3.300 -28.779 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.041 2.263 -27.898 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.471 0.326 -28.213 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.366 1.365 -29.090 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.883 2.817 -26.731 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.816 1.157 -26.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.612 2.163 -26.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.683 0.888 -27.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.748 2.496 -27.859 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.373 4.522 -30.305 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.224 -1.753 -35.940 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.304 -0.944 -35.531 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.608 0.051 -36.654 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.718 0.916 -36.271 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.957 -0.722 -37.928 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.115 0.189 -39.005 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.833 -1.707 -38.252 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.657 -0.986 -38.593 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.555 -2.585 -37.029 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.372 -3.511 -37.317 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.168 -2.760 -37.299 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.556 2.230 -36.156 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.482 2.793 -36.361 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.772 3.017 -35.678 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.906 -1.313 -38.055 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.257 0.304 -39.465 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.634 0.506 -36.088 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.595 2.875 -36.378 1.00 0.00 H new HETATM 0 H8A A2G A 10 -22.070 2.663 -34.691 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.521 4.076 -35.623 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.500 -3.990 -38.288 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.438 -3.181 -36.800 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.131 -2.336 -39.091 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.887 -1.271 -37.777 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.732 0.674 -36.835 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.205 -2.101 -36.575 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.329 -4.306 -36.572 1.00 0.00 H new HETATM 148 O A2G A 11 -17.098 1.162 -28.803 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.371 0.451 -29.990 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.373 -0.702 -30.098 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.615 -1.463 -31.319 1.00 0.00 N HETATM 152 C3 A2G A 11 -16.519 -1.609 -28.874 1.00 0.00 C HETATM 153 O3 A2G A 11 -15.511 -2.608 -28.902 1.00 0.00 O HETATM 154 C4 A2G A 11 -16.375 -0.775 -27.601 1.00 0.00 C HETATM 155 O4 A2G A 11 -15.048 -0.277 -27.509 1.00 0.00 O HETATM 156 C5 A2G A 11 -17.357 0.398 -27.646 1.00 0.00 C HETATM 157 C6 A2G A 11 -17.156 1.287 -26.416 1.00 0.00 C HETATM 158 O6 A2G A 11 -17.838 2.518 -26.606 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.648 -1.659 -32.209 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.507 -1.220 -32.067 1.00 0.00 O HETATM 161 C8 A2G A 11 -16.040 -2.420 -33.471 1.00 0.00 C HETATM 0 HO4 A2G A 11 -14.744 -0.325 -26.579 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -14.729 -2.298 -28.399 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.542 -1.851 -31.492 1.00 0.00 H new HETATM 0 H8B A2G A 11 -16.405 -3.411 -33.200 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.825 -1.875 -33.995 1.00 0.00 H new HETATM 0 H8 A2G A 11 -15.171 -2.519 -34.121 1.00 0.00 H new HETATM 0 H6 A2G A 11 -16.093 1.469 -26.255 1.00 0.00 H new HETATM 0 H5 A2G A 11 -18.378 0.018 -27.659 1.00 0.00 H new HETATM 0 H4 A2G A 11 -16.591 -1.397 -26.733 1.00 0.00 H new HETATM 0 H3 A2G A 11 -17.500 -2.083 -28.888 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.359 -0.303 -30.135 1.00 0.00 H new HETATM 0 H15 A2G A 11 -17.937 2.692 -27.565 1.00 0.00 H new HETATM 0 H14 A2G A 11 -17.532 0.784 -25.525 1.00 0.00 H new