USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 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+ -122:sc= -0.592! (180deg=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.500 1.464 2.077 1.00 0.00 N ATOM 2 CA ARG A 1 -0.735 0.690 2.233 1.00 0.00 C ATOM 3 C ARG A 1 -0.487 -0.705 2.838 1.00 0.00 C ATOM 4 O ARG A 1 0.615 -1.000 3.297 1.00 0.00 O ATOM 5 CB ARG A 1 -1.422 0.630 0.848 1.00 0.00 C ATOM 6 CG ARG A 1 -1.855 2.017 0.331 1.00 0.00 C ATOM 7 CD ARG A 1 -2.505 1.937 -1.050 1.00 0.00 C ATOM 8 NE ARG A 1 -2.930 3.268 -1.505 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.603 3.527 -2.639 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.949 2.550 -3.489 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.937 4.790 -2.927 1.00 0.00 N ATOM 0 H1 ARG A 1 0.420 2.356 2.606 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.303 0.915 2.445 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.655 1.671 1.070 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.394 1.180 2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.739 0.177 0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.296 -0.018 0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.556 2.464 1.036 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.986 2.674 0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.800 1.511 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.365 1.268 -1.014 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.694 4.062 -0.910 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.702 1.582 -3.282 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.460 2.774 -4.343 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.681 5.543 -2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.448 5.000 -3.785 1.00 0.00 H new ATOM 25 N ARG A 2 -1.562 -1.516 2.867 1.00 0.00 N ATOM 26 CA ARG A 2 -1.751 -2.817 3.524 1.00 0.00 C ATOM 27 C ARG A 2 -0.490 -3.662 3.771 1.00 0.00 C ATOM 28 O ARG A 2 -0.278 -4.108 4.897 1.00 0.00 O ATOM 29 CB ARG A 2 -2.741 -3.648 2.685 1.00 0.00 C ATOM 30 CG ARG A 2 -4.166 -3.068 2.633 1.00 0.00 C ATOM 31 CD ARG A 2 -5.083 -3.888 1.714 1.00 0.00 C ATOM 32 NE ARG A 2 -5.203 -5.294 2.139 1.00 0.00 N ATOM 33 CZ ARG A 2 -6.076 -5.782 3.038 1.00 0.00 C ATOM 34 NH1 ARG A 2 -6.980 -5.002 3.646 1.00 0.00 N ATOM 35 NH2 ARG A 2 -6.038 -7.086 3.336 1.00 0.00 N ATOM 0 H ARG A 2 -2.412 -1.241 2.375 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.118 -2.573 4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.357 -3.731 1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.787 -4.658 3.092 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.586 -3.045 3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.126 -2.037 2.281 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.073 -3.433 1.695 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.696 -3.852 0.696 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.562 -5.961 1.710 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.020 -4.006 3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.628 -5.405 4.323 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.354 -7.693 2.884 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.693 -7.473 4.016 1.00 0.00 H new ATOM 49 N TRP A 3 0.320 -3.897 2.729 1.00 0.00 N ATOM 50 CA TRP A 3 1.510 -4.750 2.750 1.00 0.00 C ATOM 51 C TRP A 3 2.575 -4.245 1.756 1.00 0.00 C ATOM 52 O TRP A 3 3.564 -4.936 1.509 1.00 0.00 O ATOM 53 CB TRP A 3 1.085 -6.206 2.471 1.00 0.00 C ATOM 54 CG TRP A 3 0.143 -6.417 1.319 1.00 0.00 C ATOM 55 CD1 TRP A 3 -1.195 -6.579 1.436 1.00 0.00 C ATOM 56 CD2 TRP A 3 0.416 -6.470 -0.118 1.00 0.00 C ATOM 57 NE1 TRP A 3 -1.771 -6.693 0.191 1.00 0.00 N ATOM 58 CE2 TRP A 3 -0.825 -6.619 -0.809 1.00 0.00 C ATOM 59 CE3 TRP A 3 1.581 -6.397 -0.914 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -0.908 -6.670 -2.209 1.00 0.00 C ATOM 61 CZ3 TRP A 3 1.511 -6.446 -2.319 1.00 0.00 C ATOM 62 CH2 TRP A 3 0.270 -6.577 -2.968 1.00 0.00 C ATOM 0 H TRP A 3 0.155 -3.480 1.813 1.00 0.00 H new ATOM 0 HA TRP A 3 1.976 -4.710 3.735 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.984 -6.796 2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.618 -6.604 3.372 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.734 -6.614 2.371 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.770 -6.816 0.029 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.544 -6.302 -0.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.865 -6.779 -2.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.417 -6.383 -2.903 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.223 -6.606 -4.047 1.00 0.00 H new ATOM 73 N PHE A 4 2.374 -3.042 1.201 1.00 0.00 N ATOM 74 CA PHE A 4 3.186 -2.423 0.161 1.00 0.00 C ATOM 75 C PHE A 4 3.287 -0.909 0.413 1.00 0.00 C ATOM 76 O PHE A 4 3.011 -0.442 1.519 1.00 0.00 O ATOM 77 CB PHE A 4 2.593 -2.775 -1.220 1.00 0.00 C ATOM 78 CG PHE A 4 1.197 -2.243 -1.519 1.00 0.00 C ATOM 79 CD1 PHE A 4 0.059 -2.856 -0.955 1.00 0.00 C ATOM 80 CD2 PHE A 4 1.029 -1.162 -2.409 1.00 0.00 C ATOM 81 CE1 PHE A 4 -1.229 -2.394 -1.275 1.00 0.00 C ATOM 82 CE2 PHE A 4 -0.260 -0.703 -2.731 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.389 -1.321 -2.168 1.00 0.00 C ATOM 0 H PHE A 4 1.596 -2.447 1.486 1.00 0.00 H new ATOM 0 HA PHE A 4 4.205 -2.809 0.181 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.271 -2.402 -1.987 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.571 -3.861 -1.315 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.178 -3.685 -0.273 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.894 -0.685 -2.845 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.096 -2.864 -0.834 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.383 0.126 -3.412 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.379 -0.972 -2.421 1.00 0.00 H new ATOM 93 N TRP A 5 3.711 -0.154 -0.610 1.00 0.00 N ATOM 94 CA TRP A 5 3.825 1.301 -0.611 1.00 0.00 C ATOM 95 C TRP A 5 2.586 1.986 -0.019 1.00 0.00 C ATOM 96 O TRP A 5 1.486 1.822 -0.550 1.00 0.00 O ATOM 97 CB TRP A 5 4.071 1.769 -2.048 1.00 0.00 C ATOM 98 CG TRP A 5 3.747 3.207 -2.301 1.00 0.00 C ATOM 99 CD1 TRP A 5 4.460 4.266 -1.869 1.00 0.00 C ATOM 100 CD2 TRP A 5 2.544 3.767 -2.907 1.00 0.00 C ATOM 101 NE1 TRP A 5 3.863 5.435 -2.289 1.00 0.00 N ATOM 102 CE2 TRP A 5 2.651 5.189 -2.903 1.00 0.00 C ATOM 103 CE3 TRP A 5 1.344 3.209 -3.395 1.00 0.00 C ATOM 104 CZ2 TRP A 5 1.635 6.014 -3.409 1.00 0.00 C ATOM 105 CZ3 TRP A 5 0.309 4.028 -3.884 1.00 0.00 C ATOM 106 CH2 TRP A 5 0.458 5.428 -3.902 1.00 0.00 C ATOM 0 H TRP A 5 3.996 -0.566 -1.499 1.00 0.00 H new ATOM 0 HA TRP A 5 4.662 1.584 0.027 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.118 1.597 -2.297 1.00 0.00 H new ATOM 0 HB3 TRP A 5 3.477 1.153 -2.723 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.364 4.207 -1.281 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.265 6.364 -2.162 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.217 2.136 -3.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.757 7.087 -3.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.604 3.580 -4.247 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.332 6.051 -4.295 1.00 0.00 H new