USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.560 -9.946 -0.216 1.00 0.00 N ATOM 2 CA ARG A 1 0.904 -8.684 -0.625 1.00 0.00 C ATOM 3 C ARG A 1 1.978 -7.599 -0.910 1.00 0.00 C ATOM 4 O ARG A 1 2.824 -7.305 -0.057 1.00 0.00 O ATOM 5 CB ARG A 1 -0.103 -8.243 0.473 1.00 0.00 C ATOM 6 CG ARG A 1 -1.044 -7.082 0.059 1.00 0.00 C ATOM 7 CD ARG A 1 -1.958 -6.548 1.180 1.00 0.00 C ATOM 8 NE ARG A 1 -2.995 -7.532 1.586 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.888 -7.337 2.570 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.731 -8.310 2.842 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.973 -6.222 3.284 1.00 0.00 N ATOM 0 H1 ARG A 1 0.836 -10.668 -0.027 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.186 -10.275 -0.979 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.120 -9.783 0.645 1.00 0.00 H new ATOM 0 HA ARG A 1 0.343 -8.834 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.711 -9.102 0.756 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.455 -7.942 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.436 -6.259 -0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.669 -7.419 -0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.350 -6.287 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.443 -5.632 0.843 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.031 -8.418 1.082 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.694 -9.180 2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.422 -8.194 3.583 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.336 -5.448 3.098 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.676 -6.139 4.019 1.00 0.00 H new ATOM 26 N ALA A 2 1.884 -6.954 -2.088 1.00 0.00 N ATOM 27 CA ALA A 2 2.708 -5.761 -2.418 1.00 0.00 C ATOM 28 C ALA A 2 2.004 -4.442 -1.976 1.00 0.00 C ATOM 29 O ALA A 2 1.469 -3.696 -2.805 1.00 0.00 O ATOM 30 CB ALA A 2 3.019 -5.816 -3.929 1.00 0.00 C ATOM 0 H ALA A 2 1.246 -7.235 -2.833 1.00 0.00 H new ATOM 0 HA ALA A 2 3.647 -5.770 -1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.624 -4.953 -4.208 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.566 -6.731 -4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.086 -5.803 -4.493 1.00 0.00 H new ATOM 36 N CYS A 3 2.012 -4.163 -0.649 1.00 0.00 N ATOM 37 CA CYS A 3 1.409 -2.940 -0.036 1.00 0.00 C ATOM 38 C CYS A 3 -0.149 -2.812 -0.196 1.00 0.00 C ATOM 39 O CYS A 3 -0.790 -3.508 -0.990 1.00 0.00 O ATOM 40 CB CYS A 3 2.210 -1.679 -0.482 1.00 0.00 C ATOM 41 SG CYS A 3 1.873 -0.246 0.561 1.00 0.00 S ATOM 0 H CYS A 3 2.440 -4.784 0.038 1.00 0.00 H new ATOM 0 HA CYS A 3 1.510 -3.038 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.277 -1.901 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.960 -1.440 -1.516 1.00 0.00 H new ATOM 46 N ARG A 4 -0.752 -1.854 0.531 1.00 0.00 N ATOM 47 CA ARG A 4 -2.020 -1.191 0.092 1.00 0.00 C ATOM 48 C ARG A 4 -1.804 -0.336 -1.203 1.00 0.00 C ATOM 49 O ARG A 4 -2.402 -0.629 -2.240 1.00 0.00 O ATOM 50 CB ARG A 4 -2.600 -0.347 1.269 1.00 0.00 C ATOM 51 CG ARG A 4 -3.612 -1.077 2.185 1.00 0.00 C ATOM 52 CD ARG A 4 -3.859 -0.418 3.560 1.00 0.00 C ATOM 53 NE ARG A 4 -4.275 1.010 3.487 1.00 0.00 N ATOM 54 CZ ARG A 4 -4.476 1.800 4.556 1.00 0.00 C ATOM 55 NH1 ARG A 4 -4.697 3.081 4.349 1.00 0.00 N ATOM 56 NH2 ARG A 4 -4.468 1.364 5.809 1.00 0.00 N ATOM 0 H ARG A 4 -0.393 -1.514 1.423 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.750 -1.957 -0.171 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.771 0.004 1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.086 0.536 0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.564 -1.149 1.660 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.259 -2.095 2.348 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.628 -0.982 4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.947 -0.489 4.153 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.417 1.417 2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.712 3.449 3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.853 3.706 5.140 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.302 0.377 6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.627 2.016 6.577 1.00 0.00 H new ATOM 70 N PHE A 5 -0.954 0.705 -1.123 1.00 0.00 N ATOM 71 CA PHE A 5 -0.606 1.600 -2.262 1.00 0.00 C ATOM 72 C PHE A 5 0.725 2.348 -1.938 1.00 0.00 C ATOM 73 O PHE A 5 1.713 2.158 -2.651 1.00 0.00 O ATOM 74 CB PHE A 5 -1.768 2.516 -2.775 1.00 0.00 C ATOM 75 CG PHE A 5 -2.610 3.297 -1.740 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.760 2.715 -1.194 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.238 4.584 -1.335 1.00 0.00 C ATOM 78 CE1 PHE A 5 -4.509 3.396 -0.239 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.987 5.262 -0.377 1.00 0.00 C ATOM 80 CZ PHE A 5 -4.120 4.669 0.171 1.00 0.00 C ATOM 0 H PHE A 5 -0.479 0.958 -0.257 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.439 0.971 -3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.337 3.241 -3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.450 1.892 -3.353 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.068 1.731 -1.516 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.367 5.053 -1.767 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.391 2.938 0.184 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.688 6.250 -0.059 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.698 5.196 0.915 1.00 0.00 H new ATOM 90 N PHE A 6 0.756 3.164 -0.863 1.00 0.00 N ATOM 91 CA PHE A 6 1.973 3.870 -0.391 1.00 0.00 C ATOM 92 C PHE A 6 2.477 3.181 0.914 1.00 0.00 C ATOM 93 O PHE A 6 1.807 3.226 1.951 1.00 0.00 O ATOM 94 CB PHE A 6 1.604 5.371 -0.204 1.00 0.00 C ATOM 95 CG PHE A 6 2.744 6.283 0.285 1.00 0.00 C ATOM 96 CD1 PHE A 6 3.765 6.680 -0.587 1.00 0.00 C ATOM 97 CD2 PHE A 6 2.775 6.714 1.617 1.00 0.00 C ATOM 98 CE1 PHE A 6 4.801 7.493 -0.132 1.00 0.00 C ATOM 99 CE2 PHE A 6 3.810 7.528 2.069 1.00 0.00 C ATOM 100 CZ PHE A 6 4.822 7.917 1.195 1.00 0.00 C ATOM 0 H PHE A 6 -0.067 3.355 -0.292 1.00 0.00 H new ATOM 0 HA PHE A 6 2.794 3.818 -1.106 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.237 5.757 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.780 5.438 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.749 6.355 -1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.992 6.413 2.297 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.588 7.794 -0.808 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.828 7.858 3.097 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.625 8.548 1.546 1.00 0.00 H new ATOM 110 N CYS A 7 3.679 2.580 0.846 1.00 0.00 N ATOM 111 CA CYS A 7 4.395 2.050 2.031 1.00 0.00 C ATOM 112 C CYS A 7 5.743 2.786 2.121 1.00 0.00 C ATOM 113 O CYS A 7 6.802 2.505 1.324 1.00 0.00 O ATOM 114 CB CYS A 7 4.566 0.519 1.945 1.00 0.00 C ATOM 115 SG CYS A 7 2.993 -0.324 2.214 1.00 0.00 S ATOM 116 OXT CYS A 7 5.763 3.762 3.096 1.00 0.00 O ATOM 0 H CYS A 7 4.185 2.446 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 7 3.820 2.228 2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.965 0.248 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.292 0.188 2.688 1.00 0.00 H new TER 121 CYS A 7