USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 6 ARG C :(NH2R) USER MOD NoAdj-H: A 1 ARG H3 : A 1 ARG N : A 6 ARG C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -154:sc= -0.367 (180deg=-1.67!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.617 1.412 2.565 1.00 0.00 N ATOM 2 CA ARG A 1 -0.169 0.587 3.479 1.00 0.00 C ATOM 3 C ARG A 1 -0.709 -0.682 2.798 1.00 0.00 C ATOM 4 O ARG A 1 -0.419 -0.923 1.628 1.00 0.00 O ATOM 5 CB ARG A 1 -1.239 1.432 4.209 1.00 0.00 C ATOM 6 CG ARG A 1 -0.655 2.619 5.007 1.00 0.00 C ATOM 7 CD ARG A 1 -0.470 3.926 4.217 1.00 0.00 C ATOM 8 NE ARG A 1 -1.756 4.549 3.878 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.902 5.751 3.296 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.843 6.482 2.919 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.132 6.234 3.091 1.00 0.00 N ATOM 0 H2 ARG A 1 1.300 1.978 3.108 1.00 0.00 H new ATOM 0 HA ARG A 1 0.492 0.212 4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.950 1.813 3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.796 0.788 4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.308 2.819 5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.312 2.320 5.412 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.127 4.623 4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.086 3.721 3.302 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.604 4.029 4.102 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.101 6.128 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.982 7.392 2.479 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.947 5.691 3.376 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.255 7.145 2.650 1.00 0.00 H new ATOM 25 N ARG A 2 -1.443 -1.505 3.569 1.00 0.00 N ATOM 26 CA ARG A 2 -1.906 -2.873 3.277 1.00 0.00 C ATOM 27 C ARG A 2 -0.742 -3.835 3.524 1.00 0.00 C ATOM 28 O ARG A 2 -0.765 -4.627 4.464 1.00 0.00 O ATOM 29 CB ARG A 2 -2.469 -3.058 1.845 1.00 0.00 C ATOM 30 CG ARG A 2 -3.690 -2.166 1.550 1.00 0.00 C ATOM 31 CD ARG A 2 -3.839 -1.869 0.051 1.00 0.00 C ATOM 32 NE ARG A 2 -2.813 -0.918 -0.407 1.00 0.00 N ATOM 33 CZ ARG A 2 -2.544 -0.599 -1.683 1.00 0.00 C ATOM 34 NH1 ARG A 2 -3.221 -1.145 -2.701 1.00 0.00 N ATOM 35 NH2 ARG A 2 -1.571 0.283 -1.941 1.00 0.00 N ATOM 0 H ARG A 2 -1.754 -1.203 4.492 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.744 -3.085 3.941 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.684 -2.837 1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.748 -4.102 1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.593 -2.656 1.914 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.594 -1.228 2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.758 -2.796 -0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.831 -1.461 -0.145 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.254 -0.459 0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.962 -1.821 -2.516 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.996 -0.885 -3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.046 0.702 -1.174 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.354 0.536 -2.905 1.00 0.00 H new ATOM 49 N TRP A 3 0.283 -3.694 2.679 1.00 0.00 N ATOM 50 CA TRP A 3 1.604 -4.299 2.745 1.00 0.00 C ATOM 51 C TRP A 3 2.548 -3.560 1.774 1.00 0.00 C ATOM 52 O TRP A 3 3.765 -3.615 1.948 1.00 0.00 O ATOM 53 CB TRP A 3 1.507 -5.793 2.403 1.00 0.00 C ATOM 54 CG TRP A 3 0.945 -6.117 1.051 1.00 0.00 C ATOM 55 CD1 TRP A 3 -0.328 -6.483 0.777 1.00 0.00 C ATOM 56 CD2 TRP A 3 1.635 -6.106 -0.231 1.00 0.00 C ATOM 57 NE1 TRP A 3 -0.468 -6.714 -0.574 1.00 0.00 N ATOM 58 CE2 TRP A 3 0.720 -6.511 -1.248 1.00 0.00 C ATOM 59 CE3 TRP A 3 2.951 -5.791 -0.627 1.00 0.00 C ATOM 60 CZ2 TRP A 3 1.103 -6.630 -2.592 1.00 0.00 C ATOM 61 CZ3 TRP A 3 3.341 -5.892 -1.976 1.00 0.00 C ATOM 62 CH2 TRP A 3 2.425 -6.319 -2.954 1.00 0.00 C ATOM 0 H TRP A 3 0.194 -3.097 1.857 1.00 0.00 H new ATOM 0 HA TRP A 3 2.008 -4.212 3.754 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.504 -6.229 2.475 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.890 -6.280 3.158 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.117 -6.580 1.508 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.340 -6.999 -1.020 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.668 -5.468 0.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.393 -6.956 -3.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.351 -5.640 -2.262 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.738 -6.408 -3.984 1.00 0.00 H new ATOM 73 N PHE A 4 1.978 -2.849 0.782 1.00 0.00 N ATOM 74 CA PHE A 4 2.640 -1.967 -0.176 1.00 0.00 C ATOM 75 C PHE A 4 3.370 -0.797 0.498 1.00 0.00 C ATOM 76 O PHE A 4 3.269 -0.579 1.707 1.00 0.00 O ATOM 77 CB PHE A 4 1.582 -1.424 -1.157 1.00 0.00 C ATOM 78 CG PHE A 4 1.198 -2.368 -2.273 1.00 0.00 C ATOM 79 CD1 PHE A 4 2.087 -2.560 -3.345 1.00 0.00 C ATOM 80 CD2 PHE A 4 -0.067 -2.979 -2.293 1.00 0.00 C ATOM 81 CE1 PHE A 4 1.704 -3.330 -4.453 1.00 0.00 C ATOM 82 CE2 PHE A 4 -0.452 -3.749 -3.403 1.00 0.00 C ATOM 83 CZ PHE A 4 0.428 -3.920 -4.487 1.00 0.00 C ATOM 0 H PHE A 4 0.971 -2.884 0.625 1.00 0.00 H new ATOM 0 HA PHE A 4 3.398 -2.550 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.685 -1.168 -0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.957 -0.500 -1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.069 -2.112 -3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.741 -2.857 -1.458 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.387 -3.469 -5.278 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.428 -4.212 -3.424 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.124 -4.503 -5.344 1.00 0.00 H new ATOM 93 N TRP A 5 4.056 -0.003 -0.338 1.00 0.00 N ATOM 94 CA TRP A 5 4.656 1.284 -0.008 1.00 0.00 C ATOM 95 C TRP A 5 3.640 2.311 0.536 1.00 0.00 C ATOM 96 O TRP A 5 4.042 3.342 1.074 1.00 0.00 O ATOM 97 CB TRP A 5 5.326 1.803 -1.291 1.00 0.00 C ATOM 98 CG TRP A 5 4.414 2.456 -2.291 1.00 0.00 C ATOM 99 CD1 TRP A 5 4.016 3.747 -2.248 1.00 0.00 C ATOM 100 CD2 TRP A 5 3.749 1.883 -3.461 1.00 0.00 C ATOM 101 NE1 TRP A 5 3.163 4.017 -3.295 1.00 0.00 N ATOM 102 CE2 TRP A 5 2.946 2.896 -4.067 1.00 0.00 C ATOM 103 CE3 TRP A 5 3.737 0.610 -4.071 1.00 0.00 C ATOM 104 CZ2 TRP A 5 2.162 2.657 -5.206 1.00 0.00 C ATOM 105 CZ3 TRP A 5 2.953 0.356 -5.213 1.00 0.00 C ATOM 106 CH2 TRP A 5 2.164 1.375 -5.779 1.00 0.00 C ATOM 0 H TRP A 5 4.211 -0.262 -1.312 1.00 0.00 H new ATOM 0 HA TRP A 5 5.377 1.147 0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.098 2.520 -1.010 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.829 0.968 -1.778 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.323 4.464 -1.500 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.745 4.930 -3.476 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.340 -0.183 -3.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.565 3.448 -5.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.957 -0.628 -5.658 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.562 1.171 -6.652 1.00 0.00 H new ATOM 117 N ARG A 6 2.335 2.027 0.383 1.00 0.00 N ATOM 118 CA ARG A 6 1.204 2.882 0.715 1.00 0.00 C ATOM 119 C ARG A 6 0.169 2.022 1.453 1.00 0.00 C ATOM 120 O ARG A 6 -0.980 1.895 1.029 1.00 0.00 O ATOM 121 CB ARG A 6 0.690 3.523 -0.580 1.00 0.00 C ATOM 122 CG ARG A 6 -0.370 4.620 -0.394 1.00 0.00 C ATOM 123 CD ARG A 6 -0.746 5.237 -1.748 1.00 0.00 C ATOM 124 NE ARG A 6 -1.379 4.253 -2.643 1.00 0.00 N ATOM 125 CZ ARG A 6 -1.265 4.213 -3.981 1.00 0.00 C ATOM 126 NH1 ARG A 6 -0.570 5.134 -4.662 1.00 0.00 N ATOM 127 NH2 ARG A 6 -1.864 3.225 -4.656 1.00 0.00 N ATOM 0 H ARG A 6 2.032 1.132 -0.002 1.00 0.00 H new ATOM 0 HA ARG A 6 1.466 3.704 1.381 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.538 3.948 -1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.272 2.740 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.257 4.200 0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.012 5.394 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.426 6.074 -1.589 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.148 5.639 -2.225 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.958 3.535 -2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.108 5.895 -4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.503 5.074 -5.678 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.398 2.515 -4.154 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.786 3.181 -5.672 1.00 0.00 H new TER 141 ARG A 6