USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.308 2.778 -4.503 1.00 0.00 N ATOM 2 CA ALA A 1 -7.215 2.137 -3.160 1.00 0.00 C ATOM 3 C ALA A 1 -5.751 2.049 -2.714 1.00 0.00 C ATOM 4 O ALA A 1 -4.898 1.581 -3.440 1.00 0.00 O ATOM 5 CB ALA A 1 -7.804 0.741 -3.356 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.305 2.832 -4.794 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.908 3.737 -4.458 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.776 2.213 -5.195 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.743 2.701 -2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.774 0.198 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.837 0.826 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.221 0.202 -4.103 1.00 0.00 H new ATOM 13 N CYS A 2 -5.458 2.485 -1.516 1.00 0.00 N ATOM 14 CA CYS A 2 -4.061 2.416 -1.017 1.00 0.00 C ATOM 15 C CYS A 2 -4.046 1.983 0.439 1.00 0.00 C ATOM 16 O CYS A 2 -4.220 2.774 1.347 1.00 0.00 O ATOM 17 CB CYS A 2 -3.486 3.829 -1.167 1.00 0.00 C ATOM 18 SG CYS A 2 -2.077 4.077 -0.036 1.00 0.00 S ATOM 0 H CYS A 2 -6.131 2.886 -0.863 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.470 1.690 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.165 3.989 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.261 4.566 -0.957 1.00 0.00 H new ATOM 23 N ASP A 3 -3.775 0.745 0.663 1.00 0.00 N ATOM 24 CA ASP A 3 -3.672 0.254 2.057 1.00 0.00 C ATOM 25 C ASP A 3 -2.187 0.079 2.332 1.00 0.00 C ATOM 26 O ASP A 3 -1.607 0.769 3.150 1.00 0.00 O ATOM 27 CB ASP A 3 -4.442 -1.083 2.113 1.00 0.00 C ATOM 28 CG ASP A 3 -4.062 -1.982 0.932 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.594 -1.768 -0.143 1.00 0.00 O ATOM 30 OD2 ASP A 3 -3.244 -2.867 1.126 1.00 0.00 O ATOM 0 H ASP A 3 -3.618 0.042 -0.059 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.094 0.925 2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.223 -1.595 3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.515 -0.890 2.098 1.00 0.00 H new ATOM 35 N CYS A 4 -1.562 -0.788 1.606 1.00 0.00 N ATOM 36 CA CYS A 4 -0.114 -0.975 1.746 1.00 0.00 C ATOM 37 C CYS A 4 0.456 -1.481 0.412 1.00 0.00 C ATOM 38 O CYS A 4 1.299 -2.354 0.386 1.00 0.00 O ATOM 39 CB CYS A 4 0.041 -1.984 2.875 1.00 0.00 C ATOM 40 SG CYS A 4 -0.640 -3.589 2.403 1.00 0.00 S ATOM 0 H CYS A 4 -2.007 -1.385 0.909 1.00 0.00 H new ATOM 0 HA CYS A 4 0.430 -0.060 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.095 -2.092 3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.466 -1.618 3.768 1.00 0.00 H new ATOM 45 N ARG A 5 -0.027 -0.968 -0.703 1.00 0.00 N ATOM 46 CA ARG A 5 0.482 -1.471 -2.021 1.00 0.00 C ATOM 47 C ARG A 5 0.465 -0.409 -3.126 1.00 0.00 C ATOM 48 O ARG A 5 1.371 -0.339 -3.934 1.00 0.00 O ATOM 49 CB ARG A 5 -0.449 -2.625 -2.395 1.00 0.00 C ATOM 50 CG ARG A 5 -0.096 -3.872 -1.582 1.00 0.00 C ATOM 51 CD ARG A 5 -0.459 -5.122 -2.390 1.00 0.00 C ATOM 52 NE ARG A 5 -1.851 -5.462 -1.979 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.857 -4.777 -2.451 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.928 -4.519 -3.728 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.794 -4.353 -1.646 1.00 0.00 N ATOM 0 H ARG A 5 -0.737 -0.238 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 5 1.526 -1.769 -1.927 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.485 -2.341 -2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.364 -2.840 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.967 -3.875 -1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.636 -3.868 -0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.401 -4.929 -3.461 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.226 -5.942 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.017 -6.230 -1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.198 -4.853 -4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.714 -3.984 -4.097 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.740 -4.557 -0.648 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.580 -3.818 -2.015 1.00 0.00 H new ATOM 69 N GLY A 6 -0.541 0.405 -3.185 1.00 0.00 N ATOM 70 CA GLY A 6 -0.594 1.441 -4.268 1.00 0.00 C ATOM 71 C GLY A 6 0.445 2.513 -3.965 1.00 0.00 C ATOM 72 O GLY A 6 1.616 2.348 -4.245 1.00 0.00 O ATOM 0 H GLY A 6 -1.330 0.407 -2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.396 0.985 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.589 1.883 -4.321 1.00 0.00 H new ATOM 76 N ASP A 7 0.041 3.587 -3.351 1.00 0.00 N ATOM 77 CA ASP A 7 1.024 4.640 -2.982 1.00 0.00 C ATOM 78 C ASP A 7 1.436 4.394 -1.532 1.00 0.00 C ATOM 79 O ASP A 7 1.793 5.296 -0.801 1.00 0.00 O ATOM 80 CB ASP A 7 0.293 5.981 -3.146 1.00 0.00 C ATOM 81 CG ASP A 7 -0.929 6.033 -2.230 1.00 0.00 C ATOM 82 OD1 ASP A 7 -0.757 6.356 -1.067 1.00 0.00 O ATOM 83 OD2 ASP A 7 -2.017 5.763 -2.711 1.00 0.00 O ATOM 0 H ASP A 7 -0.925 3.781 -3.089 1.00 0.00 H new ATOM 0 HA ASP A 7 1.923 4.636 -3.598 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.969 6.803 -2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.016 6.111 -4.183 1.00 0.00 H new ATOM 88 N CYS A 8 1.382 3.152 -1.129 1.00 0.00 N ATOM 89 CA CYS A 8 1.750 2.771 0.246 1.00 0.00 C ATOM 90 C CYS A 8 2.460 1.420 0.159 1.00 0.00 C ATOM 91 O CYS A 8 2.453 0.799 -0.884 1.00 0.00 O ATOM 92 CB CYS A 8 0.417 2.670 1.013 1.00 0.00 C ATOM 93 SG CYS A 8 -0.976 2.375 -0.129 1.00 0.00 S ATOM 0 H CYS A 8 1.089 2.373 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 8 2.413 3.475 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.473 1.860 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.245 3.590 1.572 1.00 0.00 H new ATOM 98 N PHE A 9 3.093 0.960 1.202 1.00 0.00 N ATOM 99 CA PHE A 9 3.795 -0.352 1.080 1.00 0.00 C ATOM 100 C PHE A 9 3.586 -1.244 2.305 1.00 0.00 C ATOM 101 O PHE A 9 3.784 -0.844 3.436 1.00 0.00 O ATOM 102 CB PHE A 9 5.281 -0.010 0.888 1.00 0.00 C ATOM 103 CG PHE A 9 5.785 0.818 2.045 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.514 2.190 2.094 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.533 0.217 3.064 1.00 0.00 C ATOM 106 CE1 PHE A 9 5.987 2.960 3.163 1.00 0.00 C ATOM 107 CE2 PHE A 9 7.006 0.986 4.134 1.00 0.00 C ATOM 108 CZ PHE A 9 6.734 2.358 4.183 1.00 0.00 C ATOM 0 H PHE A 9 3.156 1.419 2.111 1.00 0.00 H new ATOM 0 HA PHE A 9 3.397 -0.925 0.242 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.864 -0.927 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.417 0.537 -0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.940 2.655 1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.746 -0.841 3.025 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.776 4.018 3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.581 0.521 4.921 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.100 2.952 5.007 1.00 0.00 H new ATOM 118 N CYS A 10 3.184 -2.461 2.059 1.00 0.00 N ATOM 119 CA CYS A 10 2.945 -3.436 3.173 1.00 0.00 C ATOM 120 C CYS A 10 4.274 -3.955 3.725 1.00 0.00 C ATOM 121 O CYS A 10 4.314 -4.643 4.727 1.00 0.00 O ATOM 122 CB CYS A 10 2.182 -4.594 2.512 1.00 0.00 C ATOM 123 SG CYS A 10 0.599 -4.874 3.340 1.00 0.00 S ATOM 0 H CYS A 10 3.008 -2.830 1.124 1.00 0.00 H new ATOM 0 HA CYS A 10 2.402 -2.984 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.012 -4.370 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.784 -5.502 2.551 1.00 0.00 H new ATOM 128 N GLY A 11 5.357 -3.620 3.090 1.00 0.00 N ATOM 129 CA GLY A 11 6.689 -4.079 3.585 1.00 0.00 C ATOM 130 C GLY A 11 7.235 -5.179 2.672 1.00 0.00 C ATOM 131 O GLY A 11 6.497 -5.632 1.812 1.00 0.00 O ATOM 132 OXT GLY A 11 8.383 -5.552 2.851 1.00 0.00 O ATOM 0 H GLY A 11 5.382 -3.047 2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.384 -3.240 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.598 -4.453 4.605 1.00 0.00 H new TER 136 GLY A 11