USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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+ -124:sc= 0.0952 (180deg=-0.0476) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= -0.0174 (180deg=-0.131) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.863 4.055 3.553 1.00 1.00 N ATOM 2 CA LYS A 1 7.525 3.649 2.172 1.00 1.00 C ATOM 3 C LYS A 1 6.269 2.793 2.164 1.00 1.00 C ATOM 4 O LYS A 1 5.801 2.351 3.215 1.00 1.00 O ATOM 5 CB LYS A 1 8.676 2.863 1.536 1.00 1.00 C ATOM 6 CG LYS A 1 9.957 3.662 1.368 1.00 1.00 C ATOM 7 CD LYS A 1 9.757 4.876 0.475 1.00 1.00 C ATOM 8 CE LYS A 1 11.071 5.593 0.211 1.00 1.00 C ATOM 9 NZ LYS A 1 11.749 6.017 1.465 1.00 1.00 N ATOM 0 H1 LYS A 1 7.924 5.092 3.605 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.125 3.719 4.204 1.00 1.00 H new ATOM 0 H3 LYS A 1 8.778 3.640 3.823 1.00 1.00 H new ATOM 0 HA LYS A 1 7.351 4.555 1.591 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.885 1.987 2.149 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.357 2.499 0.559 1.00 1.00 H new ATOM 0 HG2 LYS A 1 10.313 3.986 2.346 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.730 3.022 0.943 1.00 1.00 H new ATOM 0 HD2 LYS A 1 9.314 4.565 -0.471 1.00 1.00 H new ATOM 0 HD3 LYS A 1 9.054 5.563 0.945 1.00 1.00 H new ATOM 0 HE2 LYS A 1 11.733 4.936 -0.352 1.00 1.00 H new ATOM 0 HE3 LYS A 1 10.885 6.468 -0.412 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 12.556 6.630 1.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 11.078 6.540 2.063 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 12.088 5.178 1.977 1.00 1.00 H new ATOM 25 N ARG A 2 5.718 2.574 0.978 1.00 1.00 N ATOM 26 CA ARG A 2 4.532 1.753 0.828 1.00 1.00 C ATOM 27 C ARG A 2 4.920 0.285 0.641 1.00 1.00 C ATOM 28 O ARG A 2 5.706 -0.044 -0.246 1.00 1.00 O ATOM 29 CB ARG A 2 3.697 2.239 -0.361 1.00 1.00 C ATOM 30 CG ARG A 2 2.496 1.364 -0.656 1.00 1.00 C ATOM 31 CD ARG A 2 1.658 1.942 -1.779 1.00 1.00 C ATOM 32 NE ARG A 2 2.426 2.113 -3.014 1.00 1.00 N ATOM 33 CZ ARG A 2 1.997 2.801 -4.076 1.00 1.00 C ATOM 34 NH1 ARG A 2 0.770 3.313 -4.086 1.00 1.00 N ATOM 35 NH2 ARG A 2 2.781 2.930 -5.141 1.00 1.00 N ATOM 0 H ARG A 2 6.078 2.957 0.104 1.00 1.00 H new ATOM 0 HA ARG A 2 3.932 1.840 1.734 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.356 3.255 -0.164 1.00 1.00 H new ATOM 0 HB3 ARG A 2 4.331 2.282 -1.246 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.830 0.363 -0.927 1.00 1.00 H new ATOM 0 HG3 ARG A 2 1.886 1.264 0.242 1.00 1.00 H new ATOM 0 HD2 ARG A 2 0.808 1.286 -1.970 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.254 2.906 -1.469 1.00 1.00 H new ATOM 0 HE ARG A 2 3.348 1.679 -3.067 1.00 1.00 H new ATOM 0 HH11 ARG A 2 0.156 3.181 -3.283 1.00 1.00 H new ATOM 0 HH12 ARG A 2 0.443 3.838 -4.897 1.00 1.00 H new ATOM 0 HH21 ARG A 2 3.708 2.504 -5.147 1.00 1.00 H new ATOM 0 HH22 ARG A 2 2.456 3.455 -5.953 1.00 1.00 H new ATOM 49 N PRO A 3 4.429 -0.604 1.513 1.00 1.00 N ATOM 50 CA PRO A 3 4.727 -2.032 1.435 1.00 1.00 C ATOM 51 C PRO A 3 4.011 -2.695 0.260 1.00 1.00 C ATOM 52 O PRO A 3 2.800 -2.543 0.086 1.00 1.00 O ATOM 53 CB PRO A 3 4.211 -2.597 2.768 1.00 1.00 C ATOM 54 CG PRO A 3 3.855 -1.408 3.601 1.00 1.00 C ATOM 55 CD PRO A 3 3.551 -0.296 2.639 1.00 1.00 C ATOM 0 HA PRO A 3 5.789 -2.217 1.276 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.344 -3.239 2.612 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.973 -3.204 3.257 1.00 1.00 H new ATOM 0 HG2 PRO A 3 2.994 -1.621 4.234 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.678 -1.136 4.262 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.501 -0.289 2.345 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.769 0.682 3.068 1.00 1.00 H new ATOM 63 N PRO A 4 4.761 -3.435 -0.569 1.00 1.00 N ATOM 64 CA PRO A 4 4.213 -4.120 -1.745 1.00 1.00 C ATOM 65 C PRO A 4 3.211 -5.209 -1.380 1.00 1.00 C ATOM 66 O PRO A 4 3.508 -6.107 -0.587 1.00 1.00 O ATOM 67 CB PRO A 4 5.444 -4.734 -2.423 1.00 1.00 C ATOM 68 CG PRO A 4 6.609 -3.996 -1.857 1.00 1.00 C ATOM 69 CD PRO A 4 6.217 -3.621 -0.459 1.00 1.00 C ATOM 0 HA PRO A 4 3.661 -3.430 -2.383 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.516 -5.802 -2.217 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.395 -4.621 -3.506 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.504 -4.618 -1.858 1.00 1.00 H new ATOM 0 HG3 PRO A 4 6.836 -3.110 -2.450 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.472 -4.403 0.256 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.718 -2.711 -0.129 1.00 1.00 H new ATOM 77 N GLY A 5 2.022 -5.129 -1.967 1.00 1.00 N ATOM 78 CA GLY A 5 0.996 -6.118 -1.708 1.00 1.00 C ATOM 79 C GLY A 5 0.003 -5.665 -0.660 1.00 1.00 C ATOM 80 O GLY A 5 -1.051 -6.276 -0.488 1.00 1.00 O ATOM 0 H GLY A 5 1.751 -4.393 -2.620 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.466 -6.338 -2.635 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.465 -7.046 -1.382 1.00 1.00 H new ATOM 84 N PHE A 6 0.327 -4.586 0.028 1.00 1.00 N ATOM 85 CA PHE A 6 -0.543 -4.061 1.063 1.00 1.00 C ATOM 86 C PHE A 6 -1.181 -2.754 0.626 1.00 1.00 C ATOM 87 O PHE A 6 -0.500 -1.742 0.450 1.00 1.00 O ATOM 88 CB PHE A 6 0.238 -3.865 2.357 1.00 1.00 C ATOM 89 CG PHE A 6 0.772 -5.149 2.916 1.00 1.00 C ATOM 90 CD1 PHE A 6 2.135 -5.367 2.991 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.087 -6.134 3.371 1.00 1.00 C ATOM 92 CE1 PHE A 6 2.634 -6.549 3.505 1.00 1.00 C ATOM 93 CE2 PHE A 6 0.404 -7.315 3.885 1.00 1.00 C ATOM 94 CZ PHE A 6 1.759 -7.531 3.948 1.00 1.00 C ATOM 0 H PHE A 6 1.187 -4.056 -0.112 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.340 -4.783 1.238 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.067 -3.181 2.175 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -0.408 -3.393 3.097 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.818 -4.605 2.644 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.154 -5.976 3.323 1.00 1.00 H new ATOM 0 HE1 PHE A 6 3.701 -6.708 3.562 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -0.279 -8.073 4.239 1.00 1.00 H new ATOM 0 HZ PHE A 6 2.142 -8.461 4.341 1.00 1.00 H new ATOM 104 N SER A 7 -2.479 -2.796 0.396 1.00 1.00 N ATOM 105 CA SER A 7 -3.222 -1.616 -0.008 1.00 1.00 C ATOM 106 C SER A 7 -3.680 -0.846 1.225 1.00 1.00 C ATOM 107 O SER A 7 -3.835 -1.423 2.302 1.00 1.00 O ATOM 108 CB SER A 7 -4.436 -2.029 -0.845 1.00 1.00 C ATOM 109 OG SER A 7 -4.059 -2.902 -1.902 1.00 1.00 O ATOM 0 H SER A 7 -3.045 -3.640 0.483 1.00 1.00 H new ATOM 0 HA SER A 7 -2.576 -0.975 -0.608 1.00 1.00 H new ATOM 0 HB2 SER A 7 -5.170 -2.522 -0.207 1.00 1.00 H new ATOM 0 HB3 SER A 7 -4.916 -1.141 -1.257 1.00 1.00 H new ATOM 0 HG SER A 7 -4.853 -3.151 -2.419 1.00 1.00 H new ATOM 115 N PRO A 8 -3.865 0.473 1.110 1.00 1.00 N ATOM 116 CA PRO A 8 -4.335 1.280 2.209 1.00 1.00 C ATOM 117 C PRO A 8 -5.853 1.204 2.312 1.00 1.00 C ATOM 118 O PRO A 8 -6.572 1.532 1.366 1.00 1.00 O ATOM 119 CB PRO A 8 -3.885 2.700 1.837 1.00 1.00 C ATOM 120 CG PRO A 8 -3.325 2.611 0.447 1.00 1.00 C ATOM 121 CD PRO A 8 -3.731 1.269 -0.096 1.00 1.00 C ATOM 0 HA PRO A 8 -3.946 0.955 3.174 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -4.723 3.396 1.875 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -3.134 3.066 2.537 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -3.712 3.415 -0.179 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -2.240 2.711 0.460 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -4.666 1.322 -0.654 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -2.980 0.860 -0.772 1.00 1.00 H new ATOM 129 N PHE A 9 -6.320 0.754 3.449 1.00 1.00 N ATOM 130 CA PHE A 9 -7.747 0.625 3.706 1.00 1.00 C ATOM 131 C PHE A 9 -8.281 1.851 4.437 1.00 1.00 C ATOM 132 O PHE A 9 -8.929 2.694 3.787 1.00 1.00 O ATOM 133 CB PHE A 9 -8.014 -0.647 4.506 1.00 1.00 C ATOM 134 CG PHE A 9 -7.647 -1.885 3.738 1.00 1.00 C ATOM 135 CD1 PHE A 9 -8.249 -2.148 2.521 1.00 1.00 C ATOM 136 CD2 PHE A 9 -6.690 -2.771 4.213 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.914 -3.271 1.794 1.00 1.00 C ATOM 138 CE2 PHE A 9 -6.353 -3.901 3.488 1.00 1.00 C ATOM 139 CZ PHE A 9 -6.965 -4.149 2.275 1.00 1.00 C ATOM 140 OXT PHE A 9 -8.020 1.984 5.652 1.00 1.00 O ATOM 0 H PHE A 9 -5.728 0.465 4.228 1.00 1.00 H new ATOM 0 HA PHE A 9 -8.271 0.556 2.753 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -7.446 -0.616 5.436 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -9.069 -0.689 4.778 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -8.991 -1.465 2.135 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -6.204 -2.577 5.157 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.395 -3.463 0.847 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -5.612 -4.588 3.870 1.00 1.00 H new ATOM 0 HZ PHE A 9 -6.701 -5.028 1.705 1.00 1.00 H new TER 150 PHE A 9