USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0301) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.296 5.157 2.326 1.00 1.00 N ATOM 2 CA LYS A 1 7.443 3.969 1.456 1.00 1.00 C ATOM 3 C LYS A 1 6.345 2.959 1.750 1.00 1.00 C ATOM 4 O LYS A 1 6.197 2.499 2.881 1.00 1.00 O ATOM 5 CB LYS A 1 8.818 3.331 1.658 1.00 1.00 C ATOM 6 CG LYS A 1 9.085 2.139 0.754 1.00 1.00 C ATOM 7 CD LYS A 1 10.443 1.528 1.042 1.00 1.00 C ATOM 8 CE LYS A 1 10.684 0.285 0.200 1.00 1.00 C ATOM 9 NZ LYS A 1 10.791 0.594 -1.253 1.00 1.00 N ATOM 0 H1 LYS A 1 8.053 5.838 2.114 1.00 1.00 H new ATOM 0 H2 LYS A 1 6.372 5.601 2.153 1.00 1.00 H new ATOM 0 H3 LYS A 1 7.360 4.867 3.323 1.00 1.00 H new ATOM 0 HA LYS A 1 7.355 4.286 0.417 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.586 4.085 1.484 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.911 3.014 2.697 1.00 1.00 H new ATOM 0 HG2 LYS A 1 8.307 1.389 0.897 1.00 1.00 H new ATOM 0 HG3 LYS A 1 9.037 2.452 -0.289 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.223 2.262 0.841 1.00 1.00 H new ATOM 0 HD3 LYS A 1 10.511 1.272 2.099 1.00 1.00 H new ATOM 0 HE2 LYS A 1 11.600 -0.204 0.533 1.00 1.00 H new ATOM 0 HE3 LYS A 1 9.869 -0.422 0.359 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 11.055 -0.267 -1.773 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 9.875 0.942 -1.602 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 11.517 1.324 -1.400 1.00 1.00 H new ATOM 25 N ARG A 2 5.580 2.626 0.722 1.00 1.00 N ATOM 26 CA ARG A 2 4.473 1.686 0.858 1.00 1.00 C ATOM 27 C ARG A 2 4.958 0.248 0.719 1.00 1.00 C ATOM 28 O ARG A 2 5.827 -0.042 -0.105 1.00 1.00 O ATOM 29 CB ARG A 2 3.408 1.965 -0.202 1.00 1.00 C ATOM 30 CG ARG A 2 2.841 3.370 -0.136 1.00 1.00 C ATOM 31 CD ARG A 2 1.921 3.648 -1.313 1.00 1.00 C ATOM 32 NE ARG A 2 1.363 4.997 -1.274 1.00 1.00 N ATOM 33 CZ ARG A 2 0.990 5.675 -2.354 1.00 1.00 C ATOM 34 NH1 ARG A 2 1.076 5.127 -3.560 1.00 1.00 N ATOM 35 NH2 ARG A 2 0.506 6.897 -2.227 1.00 1.00 N ATOM 0 H ARG A 2 5.705 2.994 -0.221 1.00 1.00 H new ATOM 0 HA ARG A 2 4.043 1.818 1.851 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.839 1.802 -1.190 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.595 1.248 -0.086 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.292 3.500 0.797 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.656 4.094 -0.129 1.00 1.00 H new ATOM 0 HD2 ARG A 2 2.473 3.512 -2.243 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.109 2.921 -1.316 1.00 1.00 H new ATOM 0 HE ARG A 2 1.253 5.445 -0.364 1.00 1.00 H new ATOM 0 HH11 ARG A 2 1.431 4.177 -3.664 1.00 1.00 H new ATOM 0 HH12 ARG A 2 0.787 5.656 -4.383 1.00 1.00 H new ATOM 0 HH21 ARG A 2 0.419 7.318 -1.302 1.00 1.00 H new ATOM 0 HH22 ARG A 2 0.219 7.420 -3.054 1.00 1.00 H new ATOM 49 N PRO A 3 4.432 -0.663 1.551 1.00 1.00 N ATOM 50 CA PRO A 3 4.773 -2.081 1.480 1.00 1.00 C ATOM 51 C PRO A 3 4.068 -2.770 0.309 1.00 1.00 C ATOM 52 O PRO A 3 2.847 -2.655 0.154 1.00 1.00 O ATOM 53 CB PRO A 3 4.274 -2.649 2.822 1.00 1.00 C ATOM 54 CG PRO A 3 3.851 -1.468 3.638 1.00 1.00 C ATOM 55 CD PRO A 3 3.504 -0.390 2.655 1.00 1.00 C ATOM 0 HA PRO A 3 5.839 -2.240 1.318 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.442 -3.336 2.670 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.062 -3.209 3.326 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.995 -1.714 4.266 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.652 -1.146 4.303 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.463 -0.450 2.336 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.652 0.605 3.074 1.00 1.00 H new ATOM 63 N PRO A 4 4.835 -3.507 -0.516 1.00 1.00 N ATOM 64 CA PRO A 4 4.305 -4.193 -1.701 1.00 1.00 C ATOM 65 C PRO A 4 3.124 -5.112 -1.391 1.00 1.00 C ATOM 66 O PRO A 4 3.234 -6.036 -0.579 1.00 1.00 O ATOM 67 CB PRO A 4 5.500 -5.010 -2.205 1.00 1.00 C ATOM 68 CG PRO A 4 6.699 -4.285 -1.700 1.00 1.00 C ATOM 69 CD PRO A 4 6.293 -3.699 -0.376 1.00 1.00 C ATOM 0 HA PRO A 4 3.913 -3.481 -2.428 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.468 -6.032 -1.827 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.505 -5.073 -3.293 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.546 -4.961 -1.585 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.006 -3.504 -2.396 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.532 -4.369 0.450 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.805 -2.757 -0.180 1.00 1.00 H new ATOM 77 N GLY A 5 1.996 -4.846 -2.038 1.00 1.00 N ATOM 78 CA GLY A 5 0.824 -5.676 -1.855 1.00 1.00 C ATOM 79 C GLY A 5 -0.239 -5.020 -0.998 1.00 1.00 C ATOM 80 O GLY A 5 -1.381 -5.483 -0.944 1.00 1.00 O ATOM 0 H GLY A 5 1.873 -4.069 -2.687 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.400 -5.916 -2.830 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.122 -6.619 -1.396 1.00 1.00 H new ATOM 84 N PHE A 6 0.120 -3.930 -0.344 1.00 1.00 N ATOM 85 CA PHE A 6 -0.808 -3.239 0.536 1.00 1.00 C ATOM 86 C PHE A 6 -1.310 -1.946 -0.093 1.00 1.00 C ATOM 87 O PHE A 6 -0.525 -1.110 -0.538 1.00 1.00 O ATOM 88 CB PHE A 6 -0.156 -2.973 1.891 1.00 1.00 C ATOM 89 CG PHE A 6 0.167 -4.242 2.628 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.477 -4.593 2.896 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.848 -5.091 3.034 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.771 -5.770 3.559 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.563 -6.267 3.698 1.00 1.00 C ATOM 94 CZ PHE A 6 0.750 -6.607 3.960 1.00 1.00 C ATOM 0 H PHE A 6 1.045 -3.504 -0.405 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.673 -3.883 0.690 1.00 1.00 H new ATOM 0 HB2 PHE A 6 0.758 -2.398 1.745 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.823 -2.362 2.499 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.279 -3.941 2.584 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.876 -4.830 2.829 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.798 -6.034 3.763 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.364 -6.920 4.012 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.977 -7.527 4.478 1.00 1.00 H new ATOM 104 N SER A 7 -2.625 -1.812 -0.154 1.00 1.00 N ATOM 105 CA SER A 7 -3.250 -0.642 -0.738 1.00 1.00 C ATOM 106 C SER A 7 -3.340 0.486 0.284 1.00 1.00 C ATOM 107 O SER A 7 -3.836 0.288 1.399 1.00 1.00 O ATOM 108 CB SER A 7 -4.646 -0.995 -1.232 1.00 1.00 C ATOM 109 OG SER A 7 -4.604 -2.111 -2.104 1.00 1.00 O ATOM 0 H SER A 7 -3.283 -2.507 0.198 1.00 1.00 H new ATOM 0 HA SER A 7 -2.640 -0.307 -1.577 1.00 1.00 H new ATOM 0 HB2 SER A 7 -5.292 -1.216 -0.382 1.00 1.00 H new ATOM 0 HB3 SER A 7 -5.081 -0.140 -1.749 1.00 1.00 H new ATOM 0 HG SER A 7 -5.511 -2.322 -2.409 1.00 1.00 H new ATOM 115 N PRO A 8 -2.840 1.674 -0.068 1.00 1.00 N ATOM 116 CA PRO A 8 -2.872 2.822 0.800 1.00 1.00 C ATOM 117 C PRO A 8 -4.191 3.571 0.693 1.00 1.00 C ATOM 118 O PRO A 8 -4.603 3.996 -0.389 1.00 1.00 O ATOM 119 CB PRO A 8 -1.710 3.669 0.285 1.00 1.00 C ATOM 120 CG PRO A 8 -1.528 3.277 -1.150 1.00 1.00 C ATOM 121 CD PRO A 8 -2.350 2.037 -1.393 1.00 1.00 C ATOM 0 HA PRO A 8 -2.784 2.561 1.855 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -1.930 4.733 0.375 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -0.803 3.481 0.860 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -1.847 4.083 -1.810 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -0.476 3.087 -1.364 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -3.171 2.231 -2.083 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -1.749 1.239 -1.829 1.00 1.00 H new ATOM 129 N PHE A 9 -4.872 3.675 1.803 1.00 1.00 N ATOM 130 CA PHE A 9 -6.122 4.409 1.855 1.00 1.00 C ATOM 131 C PHE A 9 -5.881 5.827 2.358 1.00 1.00 C ATOM 132 O PHE A 9 -5.234 6.614 1.634 1.00 1.00 O ATOM 133 CB PHE A 9 -7.123 3.682 2.748 1.00 1.00 C ATOM 134 CG PHE A 9 -7.609 2.399 2.146 1.00 1.00 C ATOM 135 CD1 PHE A 9 -8.315 2.415 0.958 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.362 1.184 2.762 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.770 1.246 0.391 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.813 0.005 2.200 1.00 1.00 C ATOM 139 CZ PHE A 9 -8.521 0.036 1.014 1.00 1.00 C ATOM 140 OXT PHE A 9 -6.336 6.150 3.473 1.00 1.00 O ATOM 0 H PHE A 9 -4.586 3.261 2.690 1.00 1.00 H new ATOM 0 HA PHE A 9 -6.538 4.468 0.849 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -6.659 3.474 3.712 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -7.975 4.335 2.939 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -8.512 3.357 0.468 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -6.811 1.157 3.691 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -9.320 1.273 -0.538 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -7.613 -0.938 2.687 1.00 1.00 H new ATOM 0 HZ PHE A 9 -8.879 -0.883 0.574 1.00 1.00 H new TER 150 PHE A 9