USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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+ 146:sc= 0.0151 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.403 1.154 -4.448 1.00 72.05 N ATOM 2 CA LYS A 1 4.232 1.244 -3.003 1.00 73.03 C ATOM 3 C LYS A 1 5.556 1.011 -2.283 1.00 41.51 C ATOM 4 O LYS A 1 6.352 0.164 -2.687 1.00 22.55 O ATOM 5 CB LYS A 1 3.194 0.224 -2.527 1.00 44.44 C ATOM 6 CG LYS A 1 1.830 0.830 -2.247 1.00 2.44 C ATOM 7 CD LYS A 1 1.739 1.365 -0.827 1.00 41.12 C ATOM 8 CE LYS A 1 1.244 0.300 0.139 1.00 23.31 C ATOM 9 NZ LYS A 1 0.449 0.887 1.252 1.00 13.15 N ATOM 0 H1 LYS A 1 3.546 0.747 -4.874 1.00 72.05 H new ATOM 0 H2 LYS A 1 4.566 2.104 -4.838 1.00 72.05 H new ATOM 0 H3 LYS A 1 5.219 0.546 -4.664 1.00 72.05 H new ATOM 0 HA LYS A 1 3.881 2.248 -2.766 1.00 73.03 H new ATOM 0 HB2 LYS A 1 3.088 -0.554 -3.283 1.00 44.44 H new ATOM 0 HB3 LYS A 1 3.560 -0.259 -1.621 1.00 44.44 H new ATOM 0 HG2 LYS A 1 1.637 1.637 -2.954 1.00 2.44 H new ATOM 0 HG3 LYS A 1 1.057 0.077 -2.404 1.00 2.44 H new ATOM 0 HD2 LYS A 1 2.719 1.720 -0.508 1.00 41.12 H new ATOM 0 HD3 LYS A 1 1.065 2.222 -0.802 1.00 41.12 H new ATOM 0 HE2 LYS A 1 0.634 -0.424 -0.401 1.00 23.31 H new ATOM 0 HE3 LYS A 1 2.096 -0.243 0.548 1.00 23.31 H new ATOM 0 HZ1 LYS A 1 0.130 0.129 1.888 1.00 13.15 H new ATOM 0 HZ2 LYS A 1 1.039 1.559 1.783 1.00 13.15 H new ATOM 0 HZ3 LYS A 1 -0.378 1.384 0.864 1.00 13.15 H new ATOM 23 N ARG A 2 5.784 1.769 -1.215 1.00 25.40 N ATOM 24 CA ARG A 2 7.012 1.644 -0.439 1.00 3.32 C ATOM 25 C ARG A 2 7.074 0.293 0.268 1.00 44.31 C ATOM 26 O ARG A 2 6.063 -0.382 0.458 1.00 31.24 O ATOM 27 CB ARG A 2 7.108 2.774 0.588 1.00 2.02 C ATOM 28 CG ARG A 2 7.994 3.927 0.145 1.00 61.23 C ATOM 29 CD ARG A 2 7.344 5.271 0.432 1.00 3.23 C ATOM 30 NE ARG A 2 8.017 6.364 -0.264 1.00 40.43 N ATOM 31 CZ ARG A 2 7.582 7.620 -0.255 1.00 63.41 C ATOM 32 NH1 ARG A 2 6.481 7.938 0.412 1.00 44.55 N ATOM 33 NH2 ARG A 2 8.249 8.559 -0.913 1.00 64.13 N ATOM 0 H ARG A 2 5.135 2.475 -0.868 1.00 25.40 H new ATOM 0 HA ARG A 2 7.855 1.714 -1.126 1.00 3.32 H new ATOM 0 HB2 ARG A 2 6.107 3.154 0.792 1.00 2.02 H new ATOM 0 HB3 ARG A 2 7.493 2.370 1.525 1.00 2.02 H new ATOM 0 HG2 ARG A 2 8.953 3.868 0.659 1.00 61.23 H new ATOM 0 HG3 ARG A 2 8.198 3.841 -0.922 1.00 61.23 H new ATOM 0 HD2 ARG A 2 6.297 5.239 0.130 1.00 3.23 H new ATOM 0 HD3 ARG A 2 7.361 5.460 1.505 1.00 3.23 H new ATOM 0 HE ARG A 2 8.868 6.152 -0.786 1.00 40.43 H new ATOM 0 HH11 ARG A 2 5.966 7.218 0.919 1.00 44.55 H new ATOM 0 HH12 ARG A 2 6.149 8.902 0.418 1.00 44.55 H new ATOM 0 HH21 ARG A 2 9.097 8.318 -1.427 1.00 64.13 H new ATOM 0 HH22 ARG A 2 7.914 9.522 -0.905 1.00 64.13 H new ATOM 47 N PRO A 3 8.290 -0.111 0.666 1.00 74.31 N ATOM 48 CA PRO A 3 8.513 -1.384 1.358 1.00 71.45 C ATOM 49 C PRO A 3 7.942 -1.384 2.772 1.00 43.24 C ATOM 50 O PRO A 3 7.573 -0.344 3.317 1.00 2.24 O ATOM 51 CB PRO A 3 10.038 -1.504 1.397 1.00 64.15 C ATOM 52 CG PRO A 3 10.531 -0.100 1.324 1.00 14.24 C ATOM 53 CD PRO A 3 9.539 0.643 0.472 1.00 43.11 C ATOM 0 HA PRO A 3 8.019 -2.214 0.853 1.00 71.45 H new ATOM 0 HB2 PRO A 3 10.373 -1.994 2.311 1.00 64.15 H new ATOM 0 HB3 PRO A 3 10.410 -2.098 0.562 1.00 64.15 H new ATOM 0 HG2 PRO A 3 10.600 0.342 2.318 1.00 14.24 H new ATOM 0 HG3 PRO A 3 11.529 -0.059 0.887 1.00 14.24 H new ATOM 0 HD2 PRO A 3 9.435 1.681 0.789 1.00 43.11 H new ATOM 0 HD3 PRO A 3 9.841 0.658 -0.575 1.00 43.11 H new ATOM 61 N PRO A 4 7.868 -2.576 3.381 1.00 74.30 N ATOM 62 CA PRO A 4 7.344 -2.739 4.740 1.00 33.23 C ATOM 63 C PRO A 4 8.274 -2.149 5.795 1.00 52.13 C ATOM 64 O PRO A 4 9.483 -2.374 5.766 1.00 50.54 O ATOM 65 CB PRO A 4 7.246 -4.258 4.903 1.00 23.13 C ATOM 66 CG PRO A 4 8.257 -4.806 3.956 1.00 22.32 C ATOM 67 CD PRO A 4 8.289 -3.857 2.790 1.00 25.41 C ATOM 0 HA PRO A 4 6.395 -2.220 4.876 1.00 33.23 H new ATOM 0 HB2 PRO A 4 7.459 -4.561 5.928 1.00 23.13 H new ATOM 0 HB3 PRO A 4 6.245 -4.618 4.666 1.00 23.13 H new ATOM 0 HG2 PRO A 4 9.237 -4.877 4.429 1.00 22.32 H new ATOM 0 HG3 PRO A 4 7.985 -5.811 3.634 1.00 22.32 H new ATOM 0 HD2 PRO A 4 9.286 -3.790 2.354 1.00 25.41 H new ATOM 0 HD3 PRO A 4 7.614 -4.174 1.995 1.00 25.41 H new ATOM 75 N GLY A 5 7.701 -1.393 6.726 1.00 12.42 N ATOM 76 CA GLY A 5 8.494 -0.782 7.777 1.00 32.01 C ATOM 77 C GLY A 5 8.854 0.658 7.469 1.00 20.25 C ATOM 78 O GLY A 5 9.795 1.206 8.044 1.00 40.35 O ATOM 0 H GLY A 5 6.702 -1.193 6.771 1.00 12.42 H new ATOM 0 HA2 GLY A 5 7.941 -0.822 8.715 1.00 32.01 H new ATOM 0 HA3 GLY A 5 9.408 -1.359 7.921 1.00 32.01 H new ATOM 82 N PHE A 6 8.105 1.272 6.560 1.00 40.04 N ATOM 83 CA PHE A 6 8.352 2.657 6.174 1.00 21.43 C ATOM 84 C PHE A 6 8.052 3.605 7.331 1.00 31.04 C ATOM 85 O PHE A 6 7.104 3.397 8.089 1.00 61.03 O ATOM 86 CB PHE A 6 7.500 3.030 4.960 1.00 53.03 C ATOM 87 CG PHE A 6 7.657 4.462 4.534 1.00 24.21 C ATOM 88 CD1 PHE A 6 6.558 5.302 4.461 1.00 20.23 C ATOM 89 CD2 PHE A 6 8.905 4.967 4.206 1.00 1.53 C ATOM 90 CE1 PHE A 6 6.700 6.620 4.070 1.00 13.14 C ATOM 91 CE2 PHE A 6 9.053 6.285 3.815 1.00 31.22 C ATOM 92 CZ PHE A 6 7.949 7.112 3.746 1.00 72.31 C ATOM 0 H PHE A 6 7.322 0.833 6.076 1.00 40.04 H new ATOM 0 HA PHE A 6 9.406 2.753 5.912 1.00 21.43 H new ATOM 0 HB2 PHE A 6 7.766 2.380 4.126 1.00 53.03 H new ATOM 0 HB3 PHE A 6 6.452 2.841 5.190 1.00 53.03 H new ATOM 0 HD1 PHE A 6 5.579 4.923 4.713 1.00 20.23 H new ATOM 0 HD2 PHE A 6 9.771 4.324 4.256 1.00 1.53 H new ATOM 0 HE1 PHE A 6 5.835 7.265 4.018 1.00 13.14 H new ATOM 0 HE2 PHE A 6 10.031 6.668 3.564 1.00 31.22 H new ATOM 0 HZ PHE A 6 8.062 8.141 3.439 1.00 72.31 H new ATOM 102 N SER A 7 8.867 4.647 7.461 1.00 21.24 N ATOM 103 CA SER A 7 8.693 5.625 8.528 1.00 14.52 C ATOM 104 C SER A 7 7.435 6.459 8.300 1.00 21.15 C ATOM 105 O SER A 7 6.905 6.540 7.192 1.00 24.20 O ATOM 106 CB SER A 7 9.916 6.540 8.615 1.00 53.30 C ATOM 107 OG SER A 7 10.579 6.625 7.366 1.00 61.34 O ATOM 0 H SER A 7 9.654 4.835 6.840 1.00 21.24 H new ATOM 0 HA SER A 7 8.585 5.085 9.469 1.00 14.52 H new ATOM 0 HB2 SER A 7 9.607 7.535 8.935 1.00 53.30 H new ATOM 0 HB3 SER A 7 10.604 6.161 9.371 1.00 53.30 H new ATOM 0 HG SER A 7 11.356 7.217 7.448 1.00 61.34 H new ATOM 113 N PRO A 8 6.945 7.094 9.375 1.00 13.22 N ATOM 114 CA PRO A 8 5.744 7.934 9.319 1.00 22.41 C ATOM 115 C PRO A 8 5.975 9.224 8.540 1.00 72.22 C ATOM 116 O PRO A 8 7.063 9.798 8.579 1.00 40.42 O ATOM 117 CB PRO A 8 5.458 8.242 10.791 1.00 71.21 C ATOM 118 CG PRO A 8 6.779 8.118 11.468 1.00 43.52 C ATOM 119 CD PRO A 8 7.525 7.043 10.728 1.00 72.44 C ATOM 0 HA PRO A 8 4.921 7.436 8.806 1.00 22.41 H new ATOM 0 HB2 PRO A 8 5.043 9.243 10.913 1.00 71.21 H new ATOM 0 HB3 PRO A 8 4.732 7.543 11.208 1.00 71.21 H new ATOM 0 HG2 PRO A 8 7.323 9.062 11.438 1.00 43.52 H new ATOM 0 HG3 PRO A 8 6.656 7.855 12.519 1.00 43.52 H new ATOM 0 HD2 PRO A 8 8.598 7.236 10.713 1.00 72.44 H new ATOM 0 HD3 PRO A 8 7.384 6.066 11.189 1.00 72.44 H new ATOM 127 N PHE A 9 4.944 9.675 7.833 1.00 60.35 N ATOM 128 CA PHE A 9 5.035 10.898 7.043 1.00 32.53 C ATOM 129 C PHE A 9 3.702 11.640 7.036 1.00 0.41 C ATOM 130 O PHE A 9 3.578 12.717 7.618 1.00 51.52 O ATOM 131 CB PHE A 9 5.459 10.574 5.609 1.00 31.22 C ATOM 132 CG PHE A 9 6.089 11.735 4.894 1.00 71.41 C ATOM 133 CD1 PHE A 9 7.385 12.126 5.188 1.00 30.01 C ATOM 134 CD2 PHE A 9 5.385 12.435 3.928 1.00 74.34 C ATOM 135 CE1 PHE A 9 7.968 13.194 4.531 1.00 32.54 C ATOM 136 CE2 PHE A 9 5.962 13.503 3.267 1.00 23.44 C ATOM 137 CZ PHE A 9 7.255 13.883 3.570 1.00 10.35 C ATOM 0 H PHE A 9 4.036 9.212 7.791 1.00 60.35 H new ATOM 0 HA PHE A 9 5.787 11.541 7.500 1.00 32.53 H new ATOM 0 HB2 PHE A 9 6.163 9.742 5.626 1.00 31.22 H new ATOM 0 HB3 PHE A 9 4.586 10.241 5.047 1.00 31.22 H new ATOM 0 HD1 PHE A 9 7.947 11.590 5.939 1.00 30.01 H new ATOM 0 HD2 PHE A 9 4.373 12.143 3.688 1.00 74.34 H new ATOM 0 HE1 PHE A 9 8.979 13.489 4.769 1.00 32.54 H new ATOM 0 HE2 PHE A 9 5.403 14.040 2.515 1.00 23.44 H new ATOM 0 HZ PHE A 9 7.708 14.718 3.056 1.00 10.35 H new TER 147 PHE A 9