USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.443 6.150 7.033 1.00 0.00 N ATOM 36 CA LYS A 3 -6.024 5.832 6.915 1.00 0.00 C ATOM 37 C LYS A 3 -5.816 4.414 6.408 1.00 0.00 C ATOM 38 O LYS A 3 -4.717 3.870 6.514 1.00 0.00 O ATOM 39 CB LYS A 3 -5.319 6.019 8.260 1.00 0.00 C ATOM 40 CG LYS A 3 -3.927 6.621 8.138 1.00 0.00 C ATOM 41 CD LYS A 3 -2.849 5.624 8.534 1.00 0.00 C ATOM 42 CE LYS A 3 -2.347 5.877 9.946 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.926 5.465 10.113 1.00 0.00 N ATOM 0 HA LYS A 3 -5.589 6.519 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.929 6.661 8.895 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.246 5.053 8.760 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.761 6.949 7.112 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.856 7.505 8.771 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.245 4.611 8.464 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.016 5.690 7.834 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.448 6.936 10.183 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.969 5.331 10.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.622 5.654 11.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.833 4.449 9.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.329 6.004 9.454 1.00 0.00 H new ATOM 57 N VAL A 4 -6.851 3.829 5.802 1.00 0.00 N ATOM 58 CA VAL A 4 -6.719 2.495 5.230 1.00 0.00 C ATOM 59 C VAL A 4 -5.560 2.505 4.244 1.00 0.00 C ATOM 60 O VAL A 4 -4.981 1.470 3.913 1.00 0.00 O ATOM 61 CB VAL A 4 -8.004 2.043 4.512 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.871 0.606 4.031 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.209 2.197 5.427 1.00 0.00 C ATOM 0 H VAL A 4 -7.773 4.252 5.697 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.536 1.790 6.040 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.154 2.680 3.641 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.789 0.305 3.526 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.034 0.531 3.337 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.695 -0.049 4.885 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.108 1.873 4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.069 1.586 6.319 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.315 3.243 5.716 1.00 0.00 H new ATOM 73 N PHE A 5 -5.219 3.718 3.813 1.00 0.00 N ATOM 74 CA PHE A 5 -4.120 3.965 2.899 1.00 0.00 C ATOM 75 C PHE A 5 -2.911 3.120 3.260 1.00 0.00 C ATOM 76 O PHE A 5 -2.141 2.707 2.395 1.00 0.00 O ATOM 77 CB PHE A 5 -3.756 5.447 2.966 1.00 0.00 C ATOM 78 CG PHE A 5 -2.901 5.916 1.824 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.417 5.993 0.540 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.580 6.277 2.034 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.632 6.424 -0.513 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.789 6.708 0.985 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.317 6.781 -0.290 1.00 0.00 C ATOM 0 H PHE A 5 -5.710 4.566 4.097 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.427 3.695 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.673 6.036 2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.233 5.640 3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.444 5.713 0.360 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.163 6.221 3.029 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.047 6.481 -1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.239 6.987 1.162 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.702 7.117 -1.111 1.00 0.00 H new ATOM 93 N LYS A 6 -2.764 2.867 4.548 1.00 0.00 N ATOM 94 CA LYS A 6 -1.659 2.064 5.052 1.00 0.00 C ATOM 95 C LYS A 6 -1.702 0.672 4.442 1.00 0.00 C ATOM 96 O LYS A 6 -0.694 0.171 3.942 1.00 0.00 O ATOM 97 CB LYS A 6 -1.713 1.974 6.578 1.00 0.00 C ATOM 98 CG LYS A 6 -0.456 1.385 7.198 1.00 0.00 C ATOM 99 CD LYS A 6 -0.314 1.787 8.658 1.00 0.00 C ATOM 100 CE LYS A 6 0.140 0.617 9.517 1.00 0.00 C ATOM 101 NZ LYS A 6 1.552 0.237 9.236 1.00 0.00 N ATOM 0 H LYS A 6 -3.399 3.207 5.270 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.723 2.545 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.877 2.971 6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.570 1.366 6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.485 0.298 7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.418 1.721 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.404 2.603 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.268 2.162 9.028 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.037 0.878 10.570 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.509 -0.240 9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.823 -0.564 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.646 -0.037 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.175 1.046 9.433 1.00 0.00 H new ATOM 115 N ARG A 7 -2.880 0.056 4.465 1.00 0.00 N ATOM 116 CA ARG A 7 -3.045 -1.269 3.888 1.00 0.00 C ATOM 117 C ARG A 7 -2.739 -1.215 2.399 1.00 0.00 C ATOM 118 O ARG A 7 -2.061 -2.089 1.858 1.00 0.00 O ATOM 119 CB ARG A 7 -4.466 -1.786 4.115 1.00 0.00 C ATOM 120 CG ARG A 7 -4.538 -2.973 5.062 1.00 0.00 C ATOM 121 CD ARG A 7 -4.527 -2.528 6.515 1.00 0.00 C ATOM 122 NE ARG A 7 -3.720 -3.413 7.353 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.822 -3.476 8.678 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.693 -2.708 9.321 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.052 -4.309 9.364 1.00 0.00 N ATOM 0 H ARG A 7 -3.727 0.451 4.874 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.352 -1.954 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.079 -0.977 4.513 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.898 -2.071 3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.444 -3.545 4.862 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.695 -3.638 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.137 -1.512 6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.549 -2.502 6.894 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.038 -4.018 6.895 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.289 -2.065 8.799 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.767 -2.761 10.337 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.381 -4.902 8.876 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.131 -4.357 10.380 1.00 0.00 H new ATOM 139 N LEU A 8 -3.226 -0.165 1.747 1.00 0.00 N ATOM 140 CA LEU A 8 -2.987 0.024 0.326 1.00 0.00 C ATOM 141 C LEU A 8 -1.501 0.234 0.086 1.00 0.00 C ATOM 142 O LEU A 8 -0.923 -0.338 -0.838 1.00 0.00 O ATOM 143 CB LEU A 8 -3.784 1.218 -0.201 1.00 0.00 C ATOM 144 CG LEU A 8 -5.155 0.874 -0.785 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.140 2.007 -0.540 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.041 0.578 -2.273 1.00 0.00 C ATOM 0 H LEU A 8 -3.788 0.567 2.182 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.317 -0.866 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.921 1.931 0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.194 1.719 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.528 -0.019 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.110 1.744 -0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.244 2.173 0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.773 2.917 -1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.026 0.335 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.646 1.453 -2.789 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.369 -0.267 -2.426 1.00 0.00 H new ATOM 158 N GLU A 9 -0.881 1.044 0.941 1.00 0.00 N ATOM 159 CA GLU A 9 0.545 1.306 0.832 1.00 0.00 C ATOM 160 C GLU A 9 1.328 0.017 1.044 1.00 0.00 C ATOM 161 O GLU A 9 2.423 -0.152 0.507 1.00 0.00 O ATOM 162 CB GLU A 9 0.976 2.363 1.852 1.00 0.00 C ATOM 163 CG GLU A 9 1.882 3.436 1.271 1.00 0.00 C ATOM 164 CD GLU A 9 2.480 4.333 2.336 1.00 0.00 C ATOM 165 OE1 GLU A 9 1.897 4.417 3.438 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.532 4.951 2.070 1.00 0.00 O ATOM 0 H GLU A 9 -1.344 1.526 1.712 1.00 0.00 H new ATOM 0 HA GLU A 9 0.755 1.687 -0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.087 2.837 2.269 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.492 1.871 2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.686 2.962 0.707 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.314 4.044 0.566 1.00 0.00 H new ATOM 173 N LYS A 10 0.752 -0.899 1.822 1.00 0.00 N ATOM 174 CA LYS A 10 1.392 -2.179 2.091 1.00 0.00 C ATOM 175 C LYS A 10 1.391 -3.042 0.836 1.00 0.00 C ATOM 176 O LYS A 10 2.397 -3.666 0.496 1.00 0.00 O ATOM 177 CB LYS A 10 0.672 -2.906 3.229 1.00 0.00 C ATOM 178 CG LYS A 10 1.577 -3.827 4.031 1.00 0.00 C ATOM 179 CD LYS A 10 1.403 -5.279 3.618 1.00 0.00 C ATOM 180 CE LYS A 10 0.350 -5.977 4.464 1.00 0.00 C ATOM 181 NZ LYS A 10 0.012 -7.325 3.931 1.00 0.00 N ATOM 0 H LYS A 10 -0.154 -0.776 2.274 1.00 0.00 H new ATOM 0 HA LYS A 10 2.424 -1.995 2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.232 -2.168 3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.150 -3.489 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.616 -3.530 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.356 -3.721 5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.118 -5.328 2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.354 -5.802 3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.712 -6.072 5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.551 -5.365 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.709 -7.767 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.357 -7.233 2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.866 -7.918 3.921 1.00 0.00 H new ATOM 195 N SER A 11 0.254 -3.066 0.147 1.00 0.00 N ATOM 196 CA SER A 11 0.117 -3.844 -1.077 1.00 0.00 C ATOM 197 C SER A 11 0.935 -3.226 -2.207 1.00 0.00 C ATOM 198 O SER A 11 1.405 -3.929 -3.102 1.00 0.00 O ATOM 199 CB SER A 11 -1.354 -3.935 -1.487 1.00 0.00 C ATOM 200 OG SER A 11 -1.670 -5.227 -1.976 1.00 0.00 O ATOM 0 H SER A 11 -0.586 -2.554 0.417 1.00 0.00 H new ATOM 0 HA SER A 11 0.495 -4.848 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.988 -3.702 -0.631 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.567 -3.191 -2.254 1.00 0.00 H new ATOM 0 HG SER A 11 -2.616 -5.259 -2.229 1.00 0.00 H new