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= -0.365 USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.456) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0567 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0799 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0598 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0518 USER MOD Single : A 11 A2G O4 : rot 133:sc= 0.894 USER MOD Single : A 11 A2G O6 : rot 44:sc= 1.01 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.422 -55.605 -18.060 1.00 0.00 C HETATM 2 O ACE A 1 2.582 -55.192 -18.065 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.664 -55.791 -16.750 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.226 -55.162 -16.752 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.370 -56.835 -16.645 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.306 -55.509 -15.915 1.00 0.00 H new ATOM 7 N PRO A 2 0.787 -55.900 -19.160 1.00 0.00 N ATOM 8 CA PRO A 2 1.398 -55.769 -20.510 1.00 0.00 C ATOM 9 C PRO A 2 2.156 -54.455 -20.668 1.00 0.00 C ATOM 10 O PRO A 2 1.578 -53.374 -20.547 1.00 0.00 O ATOM 11 CB PRO A 2 0.207 -55.832 -21.479 1.00 0.00 C ATOM 12 CG PRO A 2 -1.030 -55.992 -20.645 1.00 0.00 C ATOM 13 CD PRO A 2 -0.587 -56.392 -19.240 1.00 0.00 C ATOM 0 HA PRO A 2 2.134 -56.552 -20.695 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.151 -54.925 -22.081 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.316 -56.667 -22.171 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.597 -55.062 -20.618 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.685 -56.752 -21.072 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.220 -55.940 -18.476 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.635 -57.471 -19.096 1.00 0.00 H new ATOM 21 N THR A 3 3.453 -54.554 -20.941 1.00 0.00 N ATOM 22 CA THR A 3 4.281 -53.365 -21.114 1.00 0.00 C ATOM 23 C THR A 3 5.332 -53.598 -22.195 1.00 0.00 C ATOM 24 O THR A 3 5.016 -53.634 -23.384 1.00 0.00 O ATOM 25 CB THR A 3 4.971 -53.013 -19.795 1.00 0.00 C ATOM 26 OG1 THR A 3 5.215 -54.205 -19.080 1.00 0.00 O ATOM 27 CG2 THR A 3 4.062 -52.113 -18.958 1.00 0.00 C ATOM 0 H THR A 3 3.951 -55.438 -21.047 1.00 0.00 H new ATOM 0 HA THR A 3 3.639 -52.538 -21.419 1.00 0.00 H new ATOM 0 HB THR A 3 5.906 -52.492 -20.001 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.559 -51.866 -18.020 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.850 -51.197 -19.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.128 -52.634 -18.748 1.00 0.00 H new ATOM 34 N THR A 4 6.583 -53.754 -21.773 1.00 0.00 N ATOM 35 CA THR A 4 7.673 -53.982 -22.714 1.00 0.00 C ATOM 36 C THR A 4 8.640 -55.029 -22.170 1.00 0.00 C ATOM 37 O THR A 4 8.359 -55.686 -21.167 1.00 0.00 O ATOM 38 CB THR A 4 8.424 -52.674 -22.971 1.00 0.00 C ATOM 39 OG1 THR A 4 8.061 -51.742 -21.976 1.00 0.00 O ATOM 40 CG2 THR A 4 8.036 -52.112 -24.339 1.00 0.00 C ATOM 0 H THR A 4 6.865 -53.727 -20.793 1.00 0.00 H new ATOM 0 HA THR A 4 7.250 -54.347 -23.650 1.00 0.00 H new ATOM 0 HB THR A 4 9.498 -52.860 -22.948 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.574 -51.181 -24.516 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.294 -52.833 -25.115 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.963 -51.921 -24.363 1.00 0.00 H new ATOM 47 N THR A 5 9.780 -55.177 -22.836 1.00 0.00 N ATOM 48 CA THR A 5 10.782 -56.148 -22.411 1.00 0.00 C ATOM 49 C THR A 5 11.651 -55.569 -21.299 1.00 0.00 C ATOM 50 O THR A 5 11.731 -54.352 -21.129 1.00 0.00 O ATOM 51 CB THR A 5 11.664 -56.542 -23.597 1.00 0.00 C ATOM 52 OG1 THR A 5 13.030 -56.486 -23.209 1.00 0.00 O ATOM 53 CG2 THR A 5 11.422 -55.578 -24.760 1.00 0.00 C ATOM 0 H THR A 5 10.032 -54.641 -23.666 1.00 0.00 H new ATOM 0 HA THR A 5 10.267 -57.031 -22.032 1.00 0.00 H new ATOM 0 HB THR A 5 11.416 -57.556 -23.912 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.596 -56.740 -23.968 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.051 -55.861 -25.604 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.374 -55.623 -25.058 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.668 -54.563 -24.448 1.00 0.00 H new ATOM 61 N PRO A 6 12.296 -56.419 -20.547 1.00 0.00 N ATOM 62 CA PRO A 6 13.177 -56.002 -19.424 1.00 0.00 C ATOM 63 C PRO A 6 14.084 -54.836 -19.810 1.00 0.00 C ATOM 64 O PRO A 6 14.362 -54.617 -20.989 1.00 0.00 O ATOM 65 CB PRO A 6 14.007 -57.254 -19.102 1.00 0.00 C ATOM 66 CG PRO A 6 13.569 -58.328 -20.054 1.00 0.00 C ATOM 67 CD PRO A 6 12.256 -57.873 -20.688 1.00 0.00 C ATOM 0 HA PRO A 6 12.598 -55.648 -18.571 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.072 -57.050 -19.214 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.849 -57.566 -18.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.327 -58.494 -20.820 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.434 -59.274 -19.529 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.190 -58.173 -21.734 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.394 -58.302 -20.178 1.00 0.00 H new ATOM 75 N LEU A 7 14.540 -54.091 -18.809 1.00 0.00 N ATOM 76 CA LEU A 7 15.415 -52.950 -19.055 1.00 0.00 C ATOM 77 C LEU A 7 16.817 -53.421 -19.425 1.00 0.00 C ATOM 78 O LEU A 7 17.274 -54.467 -18.964 1.00 0.00 O ATOM 79 CB LEU A 7 15.482 -52.065 -17.810 1.00 0.00 C ATOM 80 CG LEU A 7 14.070 -51.628 -17.417 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.668 -52.314 -16.110 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.043 -50.110 -17.223 1.00 0.00 C ATOM 0 H LEU A 7 14.321 -54.255 -17.826 1.00 0.00 H new ATOM 0 HA LEU A 7 15.007 -52.375 -19.886 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.947 -52.610 -16.988 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.103 -51.191 -18.005 1.00 0.00 H new ATOM 0 HG LEU A 7 13.371 -51.908 -18.205 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.662 -52.002 -15.830 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.689 -53.395 -16.245 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.367 -52.034 -15.322 1.00 0.00 H new ATOM 0 HD21 LEU A 7 13.037 -49.797 -16.943 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.743 -49.831 -16.435 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.330 -49.619 -18.153 1.00 0.00 H new ATOM 94 N LYS A 8 17.498 -52.641 -20.259 1.00 0.00 N ATOM 95 CA LYS A 8 18.849 -52.987 -20.685 1.00 0.00 C ATOM 96 C LYS A 8 19.870 -52.532 -19.648 1.00 0.00 C ATOM 97 O LYS A 8 21.074 -52.682 -19.852 1.00 0.00 O ATOM 98 CB LYS A 8 19.158 -52.330 -22.031 1.00 0.00 C ATOM 99 CG LYS A 8 18.600 -53.196 -23.162 1.00 0.00 C ATOM 100 CD LYS A 8 19.666 -54.199 -23.611 1.00 0.00 C ATOM 101 CE LYS A 8 18.988 -55.404 -24.268 1.00 0.00 C ATOM 102 NZ LYS A 8 18.029 -54.930 -25.304 1.00 0.00 N ATOM 0 H LYS A 8 17.139 -51.770 -20.651 1.00 0.00 H new ATOM 0 HA LYS A 8 18.911 -54.070 -20.788 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.718 -51.334 -22.071 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.235 -52.208 -22.149 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.708 -53.724 -22.824 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.300 -52.568 -24.001 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.352 -53.726 -24.314 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.259 -54.523 -22.756 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.737 -56.054 -24.721 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.465 -55.995 -23.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.839 -55.698 -25.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.140 -54.642 -24.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.438 -54.118 -25.810 1.00 0.00 H new HETATM 116 N NH2 A 9 19.458 -51.980 -18.539 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.588 -53.380 -17.384 1.00 0.00 O HETATM 121 C1 A2G A 10 6.500 -54.234 -18.501 1.00 0.00 C HETATM 122 C2 A2G A 10 6.781 -55.663 -18.034 1.00 0.00 C HETATM 123 N2 A2G A 10 6.707 -56.584 -19.161 1.00 0.00 N HETATM 124 C3 A2G A 10 5.756 -56.053 -16.967 1.00 0.00 C HETATM 125 O3 A2G A 10 6.086 -57.328 -16.436 1.00 0.00 O HETATM 126 C4 A2G A 10 5.768 -55.014 -15.845 1.00 0.00 C HETATM 127 O4 A2G A 10 7.013 -55.066 -15.164 1.00 0.00 O HETATM 128 C5 A2G A 10 5.569 -53.619 -16.439 1.00 0.00 C HETATM 129 C6 A2G A 10 5.667 -52.567 -15.333 1.00 0.00 C HETATM 130 O6 A2G A 10 4.920 -52.996 -14.204 1.00 0.00 O HETATM 131 C7 A2G A 10 7.722 -57.392 -19.457 1.00 0.00 C HETATM 132 O7 A2G A 10 8.769 -57.415 -18.812 1.00 0.00 O HETATM 133 C8 A2G A 10 7.550 -58.261 -20.699 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.667 -54.510 -15.636 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.598 -57.215 -15.608 1.00 0.00 H new HETATM 0 HN2 A2G A 10 5.863 -56.610 -19.733 1.00 0.00 H new HETATM 0 H8B A2G A 10 6.679 -58.905 -20.575 1.00 0.00 H new HETATM 0 H8A A2G A 10 7.408 -57.624 -21.572 1.00 0.00 H new HETATM 0 H8 A2G A 10 8.439 -58.876 -20.839 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.287 -51.610 -15.692 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.588 -53.560 -16.911 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.962 -55.228 -15.144 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.763 -56.093 -17.415 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.784 -55.716 -17.611 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.984 -52.323 -13.494 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.710 -52.412 -15.055 1.00 0.00 H new HETATM 148 O A2G A 11 9.121 -49.803 -22.726 1.00 0.00 O HETATM 149 C1 A2G A 11 9.076 -50.796 -21.725 1.00 0.00 C HETATM 150 C2 A2G A 11 8.776 -50.116 -20.388 1.00 0.00 C HETATM 151 N2 A2G A 11 8.726 -51.107 -19.321 1.00 0.00 N HETATM 152 C3 A2G A 11 7.437 -49.381 -20.489 1.00 0.00 C HETATM 153 O3 A2G A 11 7.213 -48.642 -19.298 1.00 0.00 O HETATM 154 C4 A2G A 11 7.467 -48.427 -21.684 1.00 0.00 C HETATM 155 O4 A2G A 11 8.412 -47.395 -21.442 1.00 0.00 O HETATM 156 C5 A2G A 11 7.866 -49.199 -22.943 1.00 0.00 C HETATM 157 C6 A2G A 11 7.984 -48.234 -24.125 1.00 0.00 C HETATM 158 O6 A2G A 11 9.201 -47.510 -24.025 1.00 0.00 O HETATM 159 C7 A2G A 11 9.618 -51.102 -18.336 1.00 0.00 C HETATM 160 O7 A2G A 11 10.529 -50.277 -18.261 1.00 0.00 O HETATM 161 C8 A2G A 11 9.482 -52.212 -17.299 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.975 -47.275 -22.235 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.571 -47.736 -19.403 1.00 0.00 H new HETATM 0 HN2 A2G A 11 7.994 -51.817 -19.330 1.00 0.00 H new HETATM 0 H8B A2G A 11 8.505 -52.145 -16.820 1.00 0.00 H new HETATM 0 H8A A2G A 11 9.580 -53.181 -17.788 1.00 0.00 H new HETATM 0 H8 A2G A 11 10.263 -52.105 -16.547 1.00 0.00 H new HETATM 0 H6 A2G A 11 7.139 -47.546 -24.132 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.111 -49.954 -23.162 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.479 -47.989 -21.824 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.634 -50.105 -20.624 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.566 -49.402 -20.158 1.00 0.00 H new HETATM 0 H15 A2G A 11 9.927 -48.122 -23.783 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.953 -48.787 -25.064 1.00 0.00 H new