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+ -165:sc= -0.0152 (180deg=-0.366) USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.0337 (180deg=-0.273) USER MOD Single : A 9 LYS NZ :NH3+ -145:sc= -3.44! (180deg=-5.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.106 0.873 6.909 1.00 0.00 N ATOM 2 CA ARG A 1 -6.915 1.114 6.054 1.00 0.00 C ATOM 3 C ARG A 1 -7.313 1.744 4.723 1.00 0.00 C ATOM 4 O ARG A 1 -8.394 1.476 4.199 1.00 0.00 O ATOM 5 CB ARG A 1 -6.200 -0.217 5.816 1.00 0.00 C ATOM 6 CG ARG A 1 -5.773 -0.915 7.097 1.00 0.00 C ATOM 7 CD ARG A 1 -4.990 -2.186 6.804 1.00 0.00 C ATOM 8 NE ARG A 1 -3.749 -1.913 6.083 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.739 -1.207 6.586 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.813 -0.715 7.816 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.651 -0.996 5.858 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.800 0.688 7.886 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.721 1.711 6.892 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.631 0.051 6.549 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.247 1.809 6.562 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.859 -0.879 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.320 -0.042 5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.161 -0.239 7.695 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.654 -1.158 7.692 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.760 -2.694 7.741 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.608 -2.865 6.217 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.651 -2.285 5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.647 -0.877 8.381 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.036 -0.175 8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.588 -1.375 4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.877 -0.455 6.243 1.00 0.00 H new ATOM 27 N ARG A 2 -6.432 2.584 4.187 1.00 0.00 N ATOM 28 CA ARG A 2 -6.685 3.259 2.917 1.00 0.00 C ATOM 29 C ARG A 2 -7.108 2.262 1.842 1.00 0.00 C ATOM 30 O ARG A 2 -8.000 2.540 1.039 1.00 0.00 O ATOM 31 CB ARG A 2 -5.433 4.013 2.465 1.00 0.00 C ATOM 32 CG ARG A 2 -5.624 4.796 1.177 1.00 0.00 C ATOM 33 CD ARG A 2 -4.340 5.495 0.758 1.00 0.00 C ATOM 34 NE ARG A 2 -4.509 6.264 -0.473 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.295 7.333 -0.576 1.00 0.00 C ATOM 36 NH1 ARG A 2 -5.968 7.772 0.479 1.00 0.00 N ATOM 37 NH2 ARG A 2 -5.402 7.968 -1.735 1.00 0.00 N ATOM 0 H ARG A 2 -5.534 2.814 4.613 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.499 3.969 3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.128 4.699 3.255 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.619 3.300 2.329 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.949 4.122 0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.415 5.534 1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.012 6.159 1.558 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.554 4.754 0.617 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.995 5.964 -1.301 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.884 7.290 1.374 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.569 8.592 0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.882 7.637 -2.548 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.004 8.787 -1.814 1.00 0.00 H new ATOM 51 N TRP A 3 -6.460 1.101 1.833 1.00 0.00 N ATOM 52 CA TRP A 3 -6.761 0.054 0.861 1.00 0.00 C ATOM 53 C TRP A 3 -6.025 -1.243 1.208 1.00 0.00 C ATOM 54 O TRP A 3 -5.970 -1.638 2.373 1.00 0.00 O ATOM 55 CB TRP A 3 -6.398 0.517 -0.558 1.00 0.00 C ATOM 56 CG TRP A 3 -5.003 1.036 -0.707 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.021 1.073 0.241 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.427 1.567 -1.901 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.876 1.612 -0.288 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.102 1.919 -1.603 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.908 1.784 -3.196 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.252 2.472 -2.549 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.059 2.333 -4.136 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.743 2.671 -3.808 1.00 0.00 C ATOM 0 H TRP A 3 -5.719 0.860 2.491 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.832 -0.145 0.897 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.536 -0.318 -1.245 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.096 1.297 -0.861 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.130 0.728 1.259 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.001 1.760 0.215 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.924 1.527 -3.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.235 2.737 -2.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.417 2.504 -5.140 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.102 3.098 -4.565 1.00 0.00 H new ATOM 75 N GLN A 4 -5.465 -1.903 0.195 1.00 0.00 N ATOM 76 CA GLN A 4 -4.743 -3.151 0.404 1.00 0.00 C ATOM 77 C GLN A 4 -3.460 -3.180 -0.421 1.00 0.00 C ATOM 78 O GLN A 4 -3.212 -4.120 -1.177 1.00 0.00 O ATOM 79 CB GLN A 4 -5.630 -4.341 0.038 1.00 0.00 C ATOM 80 CG GLN A 4 -6.928 -4.392 0.827 1.00 0.00 C ATOM 81 CD GLN A 4 -7.778 -5.609 0.505 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.302 -6.451 -0.409 1.00 0.00 O flip ATOM 83 NE2 GLN A 4 -8.855 -5.792 1.071 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.499 -1.592 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.475 -3.219 1.458 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.862 -4.298 -1.026 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.075 -5.264 0.206 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.698 -4.389 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.505 -3.490 0.623 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.186 -5.123 1.766 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.417 -6.613 0.845 1.00 0.00 H new ATOM 92 N TRP A 5 -2.652 -2.135 -0.269 1.00 0.00 N ATOM 93 CA TRP A 5 -1.389 -2.017 -0.994 1.00 0.00 C ATOM 94 C TRP A 5 -0.425 -3.145 -0.617 1.00 0.00 C ATOM 95 O TRP A 5 -0.843 -4.200 -0.138 1.00 0.00 O ATOM 96 CB TRP A 5 -0.749 -0.658 -0.698 1.00 0.00 C ATOM 97 CG TRP A 5 -0.449 -0.442 0.758 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.353 -0.356 1.780 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.842 -0.266 1.352 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.703 -0.152 2.971 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.646 -0.091 2.736 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.146 -0.246 0.850 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.704 0.103 3.619 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.195 -0.052 1.729 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.969 0.119 3.101 1.00 0.00 C ATOM 0 H TRP A 5 -2.851 -1.352 0.354 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.598 -2.097 -2.061 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.175 -0.569 -1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.415 0.132 -1.045 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.424 -0.437 1.666 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.151 -0.061 3.883 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.331 -0.380 -0.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.532 0.236 4.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.207 -0.032 1.351 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.810 0.266 3.762 1.00 0.00 H new ATOM 116 N ARG A 6 0.870 -2.911 -0.828 1.00 0.00 N ATOM 117 CA ARG A 6 1.894 -3.902 -0.506 1.00 0.00 C ATOM 118 C ARG A 6 3.209 -3.219 -0.146 1.00 0.00 C ATOM 119 O ARG A 6 3.756 -3.433 0.935 1.00 0.00 O ATOM 120 CB ARG A 6 2.122 -4.854 -1.686 1.00 0.00 C ATOM 121 CG ARG A 6 0.887 -5.637 -2.101 1.00 0.00 C ATOM 122 CD ARG A 6 1.206 -6.640 -3.198 1.00 0.00 C ATOM 123 NE ARG A 6 1.778 -5.999 -4.379 1.00 0.00 N ATOM 124 CZ ARG A 6 2.173 -6.664 -5.461 1.00 0.00 C ATOM 125 NH1 ARG A 6 2.063 -7.986 -5.507 1.00 0.00 N ATOM 126 NH2 ARG A 6 2.681 -6.010 -6.496 1.00 0.00 N ATOM 0 H ARG A 6 1.234 -2.043 -1.221 1.00 0.00 H new ATOM 0 HA ARG A 6 1.542 -4.476 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.477 -4.278 -2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.913 -5.557 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.479 -6.160 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.118 -4.948 -2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.905 -7.384 -2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.296 -7.171 -3.479 1.00 0.00 H new ATOM 0 HE ARG A 6 1.880 -4.984 -4.374 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.675 -8.493 -4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.366 -8.494 -6.338 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.770 -4.994 -6.464 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.983 -6.522 -7.325 1.00 0.00 H new ATOM 140 N MET A 7 3.707 -2.390 -1.062 1.00 0.00 N ATOM 141 CA MET A 7 4.956 -1.664 -0.848 1.00 0.00 C ATOM 142 C MET A 7 5.241 -0.703 -1.999 1.00 0.00 C ATOM 143 O MET A 7 6.394 -0.502 -2.382 1.00 0.00 O ATOM 144 CB MET A 7 6.121 -2.644 -0.668 1.00 0.00 C ATOM 145 CG MET A 7 6.142 -3.788 -1.675 1.00 0.00 C ATOM 146 SD MET A 7 6.417 -3.243 -3.372 1.00 0.00 S ATOM 147 CE MET A 7 6.452 -4.816 -4.229 1.00 0.00 C ATOM 0 H MET A 7 3.263 -2.205 -1.961 1.00 0.00 H new ATOM 0 HA MET A 7 4.850 -1.075 0.063 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.058 -2.093 -0.743 1.00 0.00 H new ATOM 0 HB3 MET A 7 6.076 -3.062 0.338 1.00 0.00 H new ATOM 0 HG2 MET A 7 6.925 -4.493 -1.396 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.195 -4.326 -1.623 1.00 0.00 H new ATOM 0 HE1 MET A 7 6.615 -4.647 -5.293 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.261 -5.429 -3.831 1.00 0.00 H new ATOM 0 HE3 MET A 7 5.502 -5.330 -4.085 1.00 0.00 H new ATOM 157 N LYS A 8 4.185 -0.100 -2.539 1.00 0.00 N ATOM 158 CA LYS A 8 4.324 0.850 -3.635 1.00 0.00 C ATOM 159 C LYS A 8 4.621 2.242 -3.098 1.00 0.00 C ATOM 160 O LYS A 8 5.531 2.924 -3.569 1.00 0.00 O ATOM 161 CB LYS A 8 3.049 0.881 -4.480 1.00 0.00 C ATOM 162 CG LYS A 8 2.707 -0.453 -5.122 1.00 0.00 C ATOM 163 CD LYS A 8 1.417 -0.369 -5.921 1.00 0.00 C ATOM 164 CE LYS A 8 1.083 -1.695 -6.582 1.00 0.00 C ATOM 165 NZ LYS A 8 2.146 -2.123 -7.534 1.00 0.00 N ATOM 0 H LYS A 8 3.224 -0.254 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 8 5.156 0.529 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.216 1.196 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.161 1.632 -5.262 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.522 -0.764 -5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.609 -1.216 -4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.599 -0.073 -5.264 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.510 0.405 -6.683 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.952 -2.460 -5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.134 -1.608 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.780 -2.881 -8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.433 -1.314 -8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.968 -2.474 -7.002 1.00 0.00 H new ATOM 179 N LYS A 9 3.842 2.650 -2.105 1.00 0.00 N ATOM 180 CA LYS A 9 4.009 3.960 -1.485 1.00 0.00 C ATOM 181 C LYS A 9 5.273 3.998 -0.635 1.00 0.00 C ATOM 182 O LYS A 9 5.957 5.019 -0.565 1.00 0.00 O ATOM 183 CB LYS A 9 2.786 4.310 -0.633 1.00 0.00 C ATOM 184 CG LYS A 9 2.501 3.305 0.472 1.00 0.00 C ATOM 185 CD LYS A 9 1.254 3.670 1.268 1.00 0.00 C ATOM 186 CE LYS A 9 -0.022 3.482 0.455 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.111 4.430 -0.692 1.00 0.00 N ATOM 0 H LYS A 9 3.086 2.091 -1.710 1.00 0.00 H new ATOM 0 HA LYS A 9 4.105 4.701 -2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.934 5.294 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.912 4.382 -1.280 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.376 2.313 0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.358 3.252 1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.205 3.054 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.325 4.707 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.064 2.459 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.887 3.620 1.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.103 4.705 -0.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.457 5.277 -0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.251 3.970 -1.551 1.00 0.00 H new ATOM 201 N LEU A 10 5.575 2.875 0.011 1.00 0.00 N ATOM 202 CA LEU A 10 6.755 2.768 0.860 1.00 0.00 C ATOM 203 C LEU A 10 8.019 3.126 0.083 1.00 0.00 C ATOM 204 O LEU A 10 8.219 2.666 -1.042 1.00 0.00 O ATOM 205 CB LEU A 10 6.873 1.349 1.422 1.00 0.00 C ATOM 206 CG LEU A 10 8.080 1.106 2.330 1.00 0.00 C ATOM 207 CD1 LEU A 10 7.996 1.970 3.579 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.177 -0.366 2.702 1.00 0.00 C ATOM 0 H LEU A 10 5.015 2.024 -0.039 1.00 0.00 H new ATOM 0 HA LEU A 10 6.646 3.473 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.966 1.120 1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.919 0.648 0.589 1.00 0.00 H new ATOM 0 HG LEU A 10 8.982 1.384 1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.864 1.782 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.977 3.022 3.293 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.087 1.727 4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.041 -0.522 3.348 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.271 -0.669 3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.288 -0.963 1.797 1.00 0.00 H new ATOM 220 N GLY A 11 8.866 3.948 0.691 1.00 0.00 N ATOM 221 CA GLY A 11 10.099 4.355 0.044 1.00 0.00 C ATOM 222 C GLY A 11 10.913 5.307 0.897 1.00 0.00 C ATOM 223 O GLY A 11 10.456 6.448 1.114 1.00 0.00 O ATOM 224 OXT GLY A 11 12.006 4.909 1.351 1.00 0.00 O ATOM 0 H GLY A 11 8.721 4.340 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.697 3.472 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.866 4.833 -0.908 1.00 0.00 H new TER 228 GLY A 11