USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 ARG N :NH3+ -161:sc= -0.081 (180deg=-0.48) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl -161:sc= -0.178 (180deg=-0.859) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0485 (180deg=-0.279) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.727 (180deg=-0.833) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.320 2.904 6.204 1.00 0.00 N ATOM 2 CA ARG A 1 -5.283 2.343 4.829 1.00 0.00 C ATOM 3 C ARG A 1 -6.660 2.394 4.175 1.00 0.00 C ATOM 4 O ARG A 1 -7.643 1.914 4.741 1.00 0.00 O ATOM 5 CB ARG A 1 -4.796 0.895 4.912 1.00 0.00 C ATOM 6 CG ARG A 1 -3.412 0.748 5.520 1.00 0.00 C ATOM 7 CD ARG A 1 -3.013 -0.714 5.641 1.00 0.00 C ATOM 8 NE ARG A 1 -3.938 -1.468 6.484 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.825 -2.771 6.718 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.834 -3.464 6.173 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.706 -3.384 7.498 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.356 3.156 6.502 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.919 3.754 6.216 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.711 2.196 6.858 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.606 2.938 4.216 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.506 0.316 5.503 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.790 0.465 3.910 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.684 1.276 4.904 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.394 1.215 6.505 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.979 -1.163 4.649 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.007 -0.782 6.056 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.713 -0.966 6.917 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.155 -2.997 5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.751 -4.464 6.355 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.470 -2.855 7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.619 -4.384 7.678 1.00 0.00 H new ATOM 27 N ARG A 2 -6.727 2.975 2.979 1.00 0.00 N ATOM 28 CA ARG A 2 -7.988 3.079 2.254 1.00 0.00 C ATOM 29 C ARG A 2 -8.046 2.094 1.087 1.00 0.00 C ATOM 30 O ARG A 2 -8.691 2.359 0.072 1.00 0.00 O ATOM 31 CB ARG A 2 -8.211 4.514 1.765 1.00 0.00 C ATOM 32 CG ARG A 2 -6.968 5.181 1.195 1.00 0.00 C ATOM 33 CD ARG A 2 -6.386 4.392 0.035 1.00 0.00 C ATOM 34 NE ARG A 2 -5.267 5.079 -0.592 1.00 0.00 N ATOM 35 CZ ARG A 2 -4.131 5.382 0.033 1.00 0.00 C ATOM 36 NH1 ARG A 2 -3.955 5.045 1.304 1.00 0.00 N ATOM 37 NH2 ARG A 2 -3.167 6.022 -0.617 1.00 0.00 N ATOM 0 H ARG A 2 -5.926 3.379 2.494 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.791 2.819 2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.989 4.509 1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.583 5.115 2.595 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.217 6.188 0.861 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.218 5.282 1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.057 3.416 0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.164 4.215 -0.708 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.359 5.345 -1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.692 4.551 1.807 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.083 5.280 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.297 6.282 -1.595 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.297 6.254 -0.139 1.00 0.00 H new ATOM 51 N TRP A 3 -7.377 0.955 1.247 1.00 0.00 N ATOM 52 CA TRP A 3 -7.356 -0.079 0.216 1.00 0.00 C ATOM 53 C TRP A 3 -6.614 -1.326 0.707 1.00 0.00 C ATOM 54 O TRP A 3 -6.747 -1.716 1.866 1.00 0.00 O ATOM 55 CB TRP A 3 -6.719 0.452 -1.078 1.00 0.00 C ATOM 56 CG TRP A 3 -5.353 1.040 -0.909 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.585 1.057 0.220 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.580 1.670 -1.931 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.389 1.675 -0.037 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.362 2.057 -1.352 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.803 1.948 -3.283 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.371 2.704 -2.074 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.815 2.593 -4.002 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.610 2.964 -3.395 1.00 0.00 C ATOM 0 H TRP A 3 -6.841 0.724 2.083 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.387 -0.358 0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.662 -0.363 -1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.375 1.210 -1.505 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.877 0.644 1.174 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.641 1.826 0.640 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.731 1.664 -3.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.441 2.993 -1.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.975 2.814 -5.047 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.854 3.465 -3.981 1.00 0.00 H new ATOM 75 N GLN A 4 -5.840 -1.950 -0.183 1.00 0.00 N ATOM 76 CA GLN A 4 -5.088 -3.154 0.159 1.00 0.00 C ATOM 77 C GLN A 4 -3.771 -3.213 -0.610 1.00 0.00 C ATOM 78 O GLN A 4 -3.530 -4.142 -1.380 1.00 0.00 O ATOM 79 CB GLN A 4 -5.919 -4.400 -0.145 1.00 0.00 C ATOM 80 CG GLN A 4 -7.263 -4.413 0.556 1.00 0.00 C ATOM 81 CD GLN A 4 -8.058 -5.673 0.273 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.369 -5.979 -0.878 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.394 -6.410 1.326 1.00 0.00 N ATOM 0 H GLN A 4 -5.719 -1.639 -1.147 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.865 -3.121 1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -6.078 -4.468 -1.221 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.355 -5.285 0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.109 -4.319 1.631 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.841 -3.545 0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.115 -6.118 2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.931 -7.268 1.198 1.00 0.00 H new ATOM 92 N TRP A 5 -2.926 -2.207 -0.399 1.00 0.00 N ATOM 93 CA TRP A 5 -1.630 -2.129 -1.068 1.00 0.00 C ATOM 94 C TRP A 5 -0.722 -3.294 -0.659 1.00 0.00 C ATOM 95 O TRP A 5 -1.191 -4.414 -0.455 1.00 0.00 O ATOM 96 CB TRP A 5 -0.962 -0.786 -0.754 1.00 0.00 C ATOM 97 CG TRP A 5 -0.761 -0.537 0.713 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.732 -0.381 1.661 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.491 -0.392 1.395 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.161 -0.161 2.891 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.203 -0.161 2.754 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.828 -0.439 0.990 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.201 0.022 3.707 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.818 -0.256 1.937 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.501 -0.027 3.282 1.00 0.00 C ATOM 0 H TRP A 5 -3.117 -1.430 0.234 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.793 -2.202 -2.143 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.005 -0.746 -1.256 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.570 0.018 -1.169 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.794 -0.424 1.471 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.669 -0.021 3.764 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.083 -0.615 -0.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.958 0.196 4.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.854 -0.290 1.635 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.298 0.114 3.997 1.00 0.00 H new ATOM 116 N ARG A 6 0.581 -3.033 -0.542 1.00 0.00 N ATOM 117 CA ARG A 6 1.532 -4.074 -0.160 1.00 0.00 C ATOM 118 C ARG A 6 2.902 -3.485 0.171 1.00 0.00 C ATOM 119 O ARG A 6 3.464 -3.766 1.231 1.00 0.00 O ATOM 120 CB ARG A 6 1.665 -5.106 -1.285 1.00 0.00 C ATOM 121 CG ARG A 6 2.005 -4.498 -2.635 1.00 0.00 C ATOM 122 CD ARG A 6 2.166 -5.565 -3.705 1.00 0.00 C ATOM 123 NE ARG A 6 3.265 -6.480 -3.406 1.00 0.00 N ATOM 124 CZ ARG A 6 3.611 -7.498 -4.188 1.00 0.00 C ATOM 125 NH1 ARG A 6 2.941 -7.735 -5.308 1.00 0.00 N ATOM 126 NH2 ARG A 6 4.626 -8.281 -3.851 1.00 0.00 N ATOM 0 H ARG A 6 0.998 -2.117 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 6 1.149 -4.563 0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.438 -5.826 -1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.730 -5.659 -1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.219 -3.802 -2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.927 -3.922 -2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.238 -6.130 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.344 -5.088 -4.669 1.00 0.00 H new ATOM 0 HE ARG A 6 3.797 -6.329 -2.549 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.159 -7.136 -5.571 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.208 -8.517 -5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.143 -8.103 -2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.890 -9.061 -4.452 1.00 0.00 H new ATOM 140 N MET A 7 3.433 -2.669 -0.735 1.00 0.00 N ATOM 141 CA MET A 7 4.735 -2.042 -0.530 1.00 0.00 C ATOM 142 C MET A 7 5.035 -1.031 -1.631 1.00 0.00 C ATOM 143 O MET A 7 6.187 -0.845 -2.024 1.00 0.00 O ATOM 144 CB MET A 7 5.838 -3.105 -0.481 1.00 0.00 C ATOM 145 CG MET A 7 5.938 -3.942 -1.747 1.00 0.00 C ATOM 146 SD MET A 7 7.252 -5.176 -1.661 1.00 0.00 S ATOM 147 CE MET A 7 8.686 -4.130 -1.419 1.00 0.00 C ATOM 0 H MET A 7 2.982 -2.427 -1.617 1.00 0.00 H new ATOM 0 HA MET A 7 4.707 -1.514 0.423 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.795 -2.615 -0.304 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.656 -3.765 0.367 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.986 -4.442 -1.924 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.116 -3.286 -2.599 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.588 -4.683 -1.680 1.00 0.00 H new ATOM 0 HE2 MET A 7 8.605 -3.248 -2.055 1.00 0.00 H new ATOM 0 HE3 MET A 7 8.739 -3.821 -0.375 1.00 0.00 H new ATOM 157 N LYS A 8 3.988 -0.369 -2.114 1.00 0.00 N ATOM 158 CA LYS A 8 4.133 0.636 -3.157 1.00 0.00 C ATOM 159 C LYS A 8 4.559 1.965 -2.546 1.00 0.00 C ATOM 160 O LYS A 8 5.366 2.697 -3.117 1.00 0.00 O ATOM 161 CB LYS A 8 2.816 0.803 -3.920 1.00 0.00 C ATOM 162 CG LYS A 8 2.882 1.831 -5.037 1.00 0.00 C ATOM 163 CD LYS A 8 1.559 1.931 -5.777 1.00 0.00 C ATOM 164 CE LYS A 8 1.624 2.953 -6.900 1.00 0.00 C ATOM 165 NZ LYS A 8 2.656 2.598 -7.913 1.00 0.00 N ATOM 0 H LYS A 8 3.029 -0.512 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 8 4.901 0.307 -3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.526 -0.160 -4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.034 1.092 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.143 2.805 -4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.673 1.560 -5.737 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.295 0.956 -6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.770 2.207 -5.078 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.650 3.024 -7.383 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.846 3.936 -6.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.504 3.160 -8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.602 2.800 -7.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.584 1.586 -8.142 1.00 0.00 H new ATOM 179 N LYS A 9 4.004 2.261 -1.374 1.00 0.00 N ATOM 180 CA LYS A 9 4.315 3.496 -0.664 1.00 0.00 C ATOM 181 C LYS A 9 5.786 3.538 -0.271 1.00 0.00 C ATOM 182 O LYS A 9 6.462 4.551 -0.455 1.00 0.00 O ATOM 183 CB LYS A 9 3.442 3.617 0.586 1.00 0.00 C ATOM 184 CG LYS A 9 1.959 3.430 0.315 1.00 0.00 C ATOM 185 CD LYS A 9 1.139 3.570 1.587 1.00 0.00 C ATOM 186 CE LYS A 9 -0.331 3.281 1.333 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.906 4.190 0.305 1.00 0.00 N ATOM 0 H LYS A 9 3.334 1.659 -0.895 1.00 0.00 H new ATOM 0 HA LYS A 9 4.109 4.334 -1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.765 2.876 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.600 4.598 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.626 4.166 -0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.789 2.446 -0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.520 2.886 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.250 4.579 1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.447 2.247 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.888 3.387 2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.832 3.828 0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.022 5.141 0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.266 4.237 -0.514 1.00 0.00 H new ATOM 201 N LEU A 10 6.271 2.429 0.274 1.00 0.00 N ATOM 202 CA LEU A 10 7.663 2.325 0.702 1.00 0.00 C ATOM 203 C LEU A 10 8.603 2.503 -0.482 1.00 0.00 C ATOM 204 O LEU A 10 9.574 3.256 -0.412 1.00 0.00 O ATOM 205 CB LEU A 10 7.914 0.963 1.354 1.00 0.00 C ATOM 206 CG LEU A 10 6.840 0.510 2.344 1.00 0.00 C ATOM 207 CD1 LEU A 10 7.212 -0.833 2.954 1.00 0.00 C ATOM 208 CD2 LEU A 10 6.632 1.552 3.434 1.00 0.00 C ATOM 0 H LEU A 10 5.720 1.585 0.431 1.00 0.00 H new ATOM 0 HA LEU A 10 7.856 3.115 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.002 0.212 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.873 0.997 1.872 1.00 0.00 H new ATOM 0 HG LEU A 10 5.902 0.397 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.437 -1.141 3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.303 -1.579 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.163 -0.743 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.863 1.207 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.566 1.704 3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.318 2.493 2.983 1.00 0.00 H new ATOM 220 N GLY A 11 8.304 1.797 -1.567 1.00 0.00 N ATOM 221 CA GLY A 11 9.124 1.879 -2.758 1.00 0.00 C ATOM 222 C GLY A 11 9.154 3.273 -3.351 1.00 0.00 C ATOM 223 O GLY A 11 8.112 3.959 -3.309 1.00 0.00 O ATOM 224 OXT GLY A 11 10.221 3.681 -3.857 1.00 0.00 O ATOM 0 H GLY A 11 7.505 1.168 -1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.141 1.569 -2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.746 1.179 -3.503 1.00 0.00 H new TER 228 GLY A 11