USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0208) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.068 -0.996 -4.708 1.00 0.00 N ATOM 18 CA ARG A 2 7.906 -0.076 -4.559 1.00 0.00 C ATOM 19 C ARG A 2 6.639 -0.701 -3.956 1.00 0.00 C ATOM 20 O ARG A 2 5.695 -1.072 -4.650 1.00 0.00 O ATOM 21 CB ARG A 2 7.617 0.639 -5.903 1.00 0.00 C ATOM 22 CG ARG A 2 8.386 1.967 -5.988 1.00 0.00 C ATOM 23 CD ARG A 2 7.639 3.057 -5.192 1.00 0.00 C ATOM 24 NE ARG A 2 8.557 4.028 -4.566 1.00 0.00 N ATOM 25 CZ ARG A 2 9.072 5.123 -5.097 1.00 0.00 C ATOM 26 NH1 ARG A 2 8.793 5.517 -6.308 1.00 0.00 N ATOM 27 NH2 ARG A 2 9.907 5.842 -4.404 1.00 0.00 N ATOM 0 HA ARG A 2 8.207 0.657 -3.811 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.904 -0.007 -6.733 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.547 0.826 -5.999 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.393 1.840 -5.591 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.490 2.271 -7.029 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.956 3.585 -5.858 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.031 2.586 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 2 8.828 3.829 -3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.153 4.973 -6.887 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.214 6.370 -6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.160 5.559 -3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.308 6.688 -4.808 1.00 0.00 H new ATOM 41 N ARG A 3 6.656 -0.810 -2.626 1.00 0.00 N ATOM 42 CA ARG A 3 5.688 -1.478 -1.754 1.00 0.00 C ATOM 43 C ARG A 3 5.978 -0.960 -0.325 1.00 0.00 C ATOM 44 O ARG A 3 6.301 0.216 -0.181 1.00 0.00 O ATOM 45 CB ARG A 3 5.806 -3.002 -2.064 1.00 0.00 C ATOM 46 CG ARG A 3 4.985 -4.088 -1.324 1.00 0.00 C ATOM 47 CD ARG A 3 5.792 -5.119 -0.500 1.00 0.00 C ATOM 48 NE ARG A 3 6.850 -5.782 -1.300 1.00 0.00 N ATOM 49 CZ ARG A 3 8.104 -5.372 -1.396 1.00 0.00 C ATOM 50 NH1 ARG A 3 8.651 -4.620 -0.483 1.00 0.00 N ATOM 51 NH2 ARG A 3 8.792 -5.591 -2.478 1.00 0.00 N ATOM 0 H ARG A 3 7.415 -0.396 -2.084 1.00 0.00 H new ATOM 0 HA ARG A 3 4.629 -1.265 -1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.584 -3.118 -3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.855 -3.263 -1.927 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.284 -3.589 -0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.392 -4.629 -2.061 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.247 -4.620 0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.113 -5.874 -0.104 1.00 0.00 H new ATOM 0 HE ARG A 3 6.590 -6.621 -1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.110 -4.332 0.332 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.620 -4.319 -0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.365 -6.083 -3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.758 -5.271 -2.542 1.00 0.00 H new ATOM 65 N PHE A 4 5.669 -1.737 0.697 1.00 0.00 N ATOM 66 CA PHE A 4 4.755 -1.417 1.795 1.00 0.00 C ATOM 67 C PHE A 4 4.526 -0.023 2.465 1.00 0.00 C ATOM 68 O PHE A 4 4.262 -0.003 3.654 1.00 0.00 O ATOM 69 CB PHE A 4 4.685 -2.637 2.739 1.00 0.00 C ATOM 70 CG PHE A 4 3.877 -3.830 2.223 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.741 -3.654 1.400 1.00 0.00 C ATOM 72 CD2 PHE A 4 4.225 -5.143 2.601 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.038 -4.752 0.886 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.485 -6.244 2.121 1.00 0.00 C ATOM 75 CZ PHE A 4 2.410 -6.052 1.240 1.00 0.00 C ATOM 0 H PHE A 4 6.072 -2.669 0.795 1.00 0.00 H new ATOM 0 HA PHE A 4 3.872 -1.178 1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.701 -2.972 2.946 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.257 -2.315 3.688 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.409 -2.654 1.163 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.063 -5.307 3.262 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.207 -4.593 0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.748 -7.243 2.434 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.875 -6.900 0.839 1.00 0.00 H new ATOM 85 N ASP A 5 3.877 0.847 1.637 1.00 0.00 N ATOM 86 CA ASP A 5 2.622 1.547 1.965 1.00 0.00 C ATOM 87 C ASP A 5 1.338 1.162 1.168 1.00 0.00 C ATOM 88 O ASP A 5 0.204 1.392 1.618 1.00 0.00 O ATOM 89 CB ASP A 5 2.858 3.081 2.228 1.00 0.00 C ATOM 90 CG ASP A 5 3.710 3.835 1.175 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.716 3.298 0.028 1.00 0.00 O ATOM 92 OD2 ASP A 5 4.509 4.714 1.554 1.00 0.00 O ATOM 0 H ASP A 5 4.228 1.078 0.707 1.00 0.00 H new ATOM 0 HA ASP A 5 2.321 1.120 2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.886 3.570 2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.339 3.192 3.200 1.00 0.00 H new ATOM 97 N LEU A 6 1.477 0.230 0.210 1.00 0.00 N ATOM 98 CA LEU A 6 0.446 0.090 -0.863 1.00 0.00 C ATOM 99 C LEU A 6 -0.667 -0.963 -0.682 1.00 0.00 C ATOM 100 O LEU A 6 -1.695 -0.854 -1.353 1.00 0.00 O ATOM 101 CB LEU A 6 1.149 0.107 -2.248 1.00 0.00 C ATOM 102 CG LEU A 6 1.556 -1.174 -3.017 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.079 -2.314 -2.139 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.472 -1.701 -3.964 1.00 0.00 C ATOM 0 H LEU A 6 2.259 -0.422 0.145 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.194 0.968 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.498 0.671 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.060 0.692 -2.122 1.00 0.00 H new ATOM 0 HG LEU A 6 2.394 -0.826 -3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.338 -3.167 -2.766 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.964 -1.980 -1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.308 -2.608 -1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.832 -2.599 -4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.425 -1.939 -3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.237 -0.940 -4.708 1.00 0.00 H new ATOM 116 N LEU A 7 -0.638 -1.771 0.395 1.00 0.00 N ATOM 117 CA LEU A 7 -1.898 -2.343 0.924 1.00 0.00 C ATOM 118 C LEU A 7 -2.757 -1.311 1.667 1.00 0.00 C ATOM 119 O LEU A 7 -3.966 -1.518 1.769 1.00 0.00 O ATOM 120 CB LEU A 7 -1.681 -3.663 1.691 1.00 0.00 C ATOM 121 CG LEU A 7 -1.276 -3.654 3.177 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.835 -5.082 3.520 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.107 -2.713 3.481 1.00 0.00 C ATOM 0 H LEU A 7 0.207 -2.037 0.901 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.497 -2.624 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.607 -4.234 1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.916 -4.223 1.154 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.127 -3.306 3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.537 -5.129 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.663 -5.770 3.347 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.008 -5.364 2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.127 -2.755 4.545 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.766 -3.020 2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.381 -1.693 3.210 1.00 0.00 H new ATOM 135 N LYS A 8 -2.209 -0.131 2.011 1.00 0.00 N ATOM 136 CA LYS A 8 -3.022 1.008 2.442 1.00 0.00 C ATOM 137 C LYS A 8 -3.576 1.814 1.236 1.00 0.00 C ATOM 138 O LYS A 8 -4.754 2.134 1.278 1.00 0.00 O ATOM 139 CB LYS A 8 -2.308 1.819 3.551 1.00 0.00 C ATOM 140 CG LYS A 8 -1.651 1.061 4.753 1.00 0.00 C ATOM 141 CD LYS A 8 -2.127 -0.332 5.269 1.00 0.00 C ATOM 142 CE LYS A 8 -3.132 -0.380 6.437 1.00 0.00 C ATOM 143 NZ LYS A 8 -3.547 -1.780 6.762 1.00 0.00 N ATOM 0 H LYS A 8 -1.206 0.053 1.997 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.927 0.644 2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.529 2.412 3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.034 2.520 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.596 0.949 4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.706 1.737 5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.572 -0.863 4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.243 -0.894 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.685 0.080 7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.013 0.209 6.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.261 -1.764 7.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.950 -2.228 5.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.719 -2.323 7.080 1.00 0.00 H new ATOM 157 N ARG A 9 -2.969 1.701 0.028 1.00 0.00 N ATOM 158 CA ARG A 9 -3.723 1.897 -1.253 1.00 0.00 C ATOM 159 C ARG A 9 -4.880 0.888 -1.471 1.00 0.00 C ATOM 160 O ARG A 9 -5.997 1.335 -1.719 1.00 0.00 O ATOM 161 CB ARG A 9 -2.840 2.024 -2.525 1.00 0.00 C ATOM 162 CG ARG A 9 -2.344 3.456 -2.860 1.00 0.00 C ATOM 163 CD ARG A 9 -1.823 3.561 -4.313 1.00 0.00 C ATOM 164 NE ARG A 9 -2.917 3.369 -5.298 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.999 2.429 -6.225 1.00 0.00 C ATOM 166 NH1 ARG A 9 -1.943 1.833 -6.699 1.00 0.00 N ATOM 167 NH2 ARG A 9 -4.157 2.038 -6.680 1.00 0.00 N ATOM 0 H ARG A 9 -1.981 1.480 -0.094 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.178 2.877 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.971 1.377 -2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.406 1.647 -3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.158 4.166 -2.714 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.550 3.736 -2.168 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.362 4.537 -4.466 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.048 2.813 -4.478 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.689 4.034 -5.255 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.017 2.087 -6.356 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.042 1.112 -7.414 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.014 2.458 -6.321 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.205 1.312 -7.395 1.00 0.00 H new ATOM 181 N ILE A 10 -4.656 -0.440 -1.410 1.00 0.00 N ATOM 182 CA ILE A 10 -5.734 -1.439 -1.675 1.00 0.00 C ATOM 183 C ILE A 10 -6.955 -1.279 -0.733 1.00 0.00 C ATOM 184 O ILE A 10 -8.097 -1.292 -1.206 1.00 0.00 O ATOM 185 CB ILE A 10 -5.206 -2.906 -1.678 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.136 -3.145 -2.777 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.342 -3.926 -1.924 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.262 -4.386 -2.531 1.00 0.00 C ATOM 0 H ILE A 10 -3.751 -0.852 -1.183 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.086 -1.222 -2.684 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.768 -3.051 -0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.635 -3.248 -3.741 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.494 -2.267 -2.843 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.932 -4.936 -1.919 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.090 -3.834 -1.137 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.806 -3.728 -2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.538 -4.488 -3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.734 -4.277 -1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.893 -5.274 -2.495 1.00 0.00 H new ATOM 200 N LEU A 11 -6.754 -1.024 0.572 1.00 0.00 N ATOM 201 CA LEU A 11 -7.845 -0.903 1.565 1.00 0.00 C ATOM 202 C LEU A 11 -8.614 0.439 1.523 1.00 0.00 C ATOM 203 O LEU A 11 -9.576 0.592 2.270 1.00 0.00 O ATOM 204 CB LEU A 11 -7.337 -1.342 2.974 1.00 0.00 C ATOM 205 CG LEU A 11 -7.212 -0.286 4.095 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.327 -0.330 5.138 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.915 -0.417 4.883 1.00 0.00 C ATOM 0 H LEU A 11 -5.825 -0.895 0.973 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.630 -1.603 1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.005 -2.125 3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.355 -1.797 2.841 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.260 0.650 3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.157 0.446 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.287 -0.161 4.651 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.333 -1.306 5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.881 0.350 5.657 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.869 -1.403 5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.066 -0.292 4.210 1.00 0.00 H new ATOM 219 N LYS A 12 -8.288 1.370 0.612 1.00 0.00 N ATOM 220 CA LYS A 12 -8.596 2.810 0.767 1.00 0.00 C ATOM 221 C LYS A 12 -8.098 3.386 2.102 1.00 0.00 C ATOM 222 O LYS A 12 -7.225 2.815 2.745 1.00 0.00 O ATOM 223 CB LYS A 12 -10.101 3.176 0.653 1.00 0.00 C ATOM 224 CG LYS A 12 -11.022 2.643 -0.478 1.00 0.00 C ATOM 225 CD LYS A 12 -11.111 1.108 -0.568 1.00 0.00 C ATOM 226 CE LYS A 12 -12.155 0.531 -1.531 1.00 0.00 C ATOM 227 NZ LYS A 12 -11.962 -0.940 -1.628 1.00 0.00 N ATOM 0 H LYS A 12 -7.802 1.149 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.063 3.252 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.563 2.877 1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.151 4.264 0.605 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.025 3.043 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.663 3.029 -1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.132 0.728 -0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.318 0.721 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.160 0.756 -1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.054 0.990 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.667 -1.340 -2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.006 -1.142 -1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.078 -1.368 -0.687 1.00 0.00 H new