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 -7.003 -1.134 -5.705 1.00 0.00 N ATOM 2 CA ALA A 1 -6.976 -1.102 -4.215 1.00 0.00 C ATOM 3 C ALA A 1 -5.568 -0.756 -3.722 1.00 0.00 C ATOM 4 O ALA A 1 -4.617 -1.463 -3.991 1.00 0.00 O ATOM 5 CB ALA A 1 -7.366 -2.517 -3.784 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.962 -1.370 -6.030 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.731 -0.202 -6.077 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.335 -1.853 -6.049 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.650 -0.351 -3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.370 -2.578 -2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.360 -2.752 -4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.646 -3.231 -4.185 1.00 0.00 H new ATOM 13 N CYS A 2 -5.430 0.324 -2.999 1.00 0.00 N ATOM 14 CA CYS A 2 -4.094 0.721 -2.482 1.00 0.00 C ATOM 15 C CYS A 2 -4.224 1.220 -1.054 1.00 0.00 C ATOM 16 O CYS A 2 -4.564 2.359 -0.803 1.00 0.00 O ATOM 17 CB CYS A 2 -3.608 1.853 -3.396 1.00 0.00 C ATOM 18 SG CYS A 2 -2.305 2.834 -2.573 1.00 0.00 S ATOM 0 H CYS A 2 -6.193 0.951 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.395 -0.116 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.223 1.436 -4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.445 2.499 -3.659 1.00 0.00 H new ATOM 23 N ASP A 3 -3.887 0.395 -0.131 1.00 0.00 N ATOM 24 CA ASP A 3 -3.911 0.820 1.283 1.00 0.00 C ATOM 25 C ASP A 3 -2.460 1.046 1.653 1.00 0.00 C ATOM 26 O ASP A 3 -1.985 2.163 1.736 1.00 0.00 O ATOM 27 CB ASP A 3 -4.513 -0.354 2.065 1.00 0.00 C ATOM 28 CG ASP A 3 -5.893 0.034 2.598 1.00 0.00 C ATOM 29 OD1 ASP A 3 -5.962 0.956 3.395 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.858 -0.600 2.205 1.00 0.00 O ATOM 0 H ASP A 3 -3.591 -0.568 -0.290 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.491 1.721 1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.595 -1.229 1.420 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.857 -0.627 2.892 1.00 0.00 H new ATOM 35 N CYS A 4 -1.745 -0.015 1.798 1.00 0.00 N ATOM 36 CA CYS A 4 -0.308 0.082 2.080 1.00 0.00 C ATOM 37 C CYS A 4 0.387 -1.114 1.417 1.00 0.00 C ATOM 38 O CYS A 4 1.220 -1.766 2.013 1.00 0.00 O ATOM 39 CB CYS A 4 -0.204 0.059 3.600 1.00 0.00 C ATOM 40 SG CYS A 4 -0.933 -1.460 4.257 1.00 0.00 S ATOM 0 H CYS A 4 -2.105 -0.967 1.731 1.00 0.00 H new ATOM 0 HA CYS A 4 0.170 0.981 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.841 0.128 3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.714 0.926 4.019 1.00 0.00 H new ATOM 45 N ARG A 5 0.022 -1.432 0.188 1.00 0.00 N ATOM 46 CA ARG A 5 0.652 -2.613 -0.481 1.00 0.00 C ATOM 47 C ARG A 5 0.721 -2.484 -2.006 1.00 0.00 C ATOM 48 O ARG A 5 1.710 -2.841 -2.614 1.00 0.00 O ATOM 49 CB ARG A 5 -0.222 -3.805 -0.088 1.00 0.00 C ATOM 50 CG ARG A 5 0.087 -4.216 1.353 1.00 0.00 C ATOM 51 CD ARG A 5 -0.552 -5.577 1.647 1.00 0.00 C ATOM 52 NE ARG A 5 -2.014 -5.366 1.456 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.701 -4.709 2.349 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.585 -5.015 3.613 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.500 -3.746 1.979 1.00 0.00 N ATOM 0 H ARG A 5 -0.672 -0.931 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 5 1.689 -2.716 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.276 -3.543 -0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.038 -4.641 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.165 -4.269 1.504 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.295 -3.466 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.173 -6.345 0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.330 -5.906 2.662 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.478 -5.736 0.626 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.958 -5.767 3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.121 -4.503 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.587 -3.507 0.991 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.037 -3.232 2.678 1.00 0.00 H new ATOM 69 N GLY A 6 -0.303 -1.992 -2.631 1.00 0.00 N ATOM 70 CA GLY A 6 -0.269 -1.870 -4.125 1.00 0.00 C ATOM 71 C GLY A 6 0.695 -0.746 -4.492 1.00 0.00 C ATOM 72 O GLY A 6 1.892 -0.942 -4.549 1.00 0.00 O ATOM 0 H GLY A 6 -1.161 -1.668 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.053 -2.809 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.266 -1.657 -4.511 1.00 0.00 H new ATOM 76 N ASP A 7 0.195 0.439 -4.698 1.00 0.00 N ATOM 77 CA ASP A 7 1.105 1.578 -5.008 1.00 0.00 C ATOM 78 C ASP A 7 1.338 2.353 -3.709 1.00 0.00 C ATOM 79 O ASP A 7 1.561 3.548 -3.698 1.00 0.00 O ATOM 80 CB ASP A 7 0.382 2.427 -6.059 1.00 0.00 C ATOM 81 CG ASP A 7 -0.921 2.985 -5.485 1.00 0.00 C ATOM 82 OD1 ASP A 7 -0.854 3.964 -4.759 1.00 0.00 O ATOM 83 OD2 ASP A 7 -1.964 2.433 -5.792 1.00 0.00 O ATOM 0 H ASP A 7 -0.798 0.669 -4.666 1.00 0.00 H new ATOM 0 HA ASP A 7 2.076 1.269 -5.395 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.026 3.246 -6.381 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.170 1.823 -6.941 1.00 0.00 H new ATOM 88 N CYS A 8 1.287 1.643 -2.612 1.00 0.00 N ATOM 89 CA CYS A 8 1.499 2.243 -1.275 1.00 0.00 C ATOM 90 C CYS A 8 2.260 1.202 -0.454 1.00 0.00 C ATOM 91 O CYS A 8 2.400 0.077 -0.891 1.00 0.00 O ATOM 92 CB CYS A 8 0.089 2.518 -0.708 1.00 0.00 C ATOM 93 SG CYS A 8 -1.167 1.499 -1.555 1.00 0.00 S ATOM 0 H CYS A 8 1.101 0.640 -2.595 1.00 0.00 H new ATOM 0 HA CYS A 8 2.070 3.172 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.075 2.305 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.155 3.574 -0.826 1.00 0.00 H new ATOM 98 N PHE A 9 2.792 1.536 0.691 1.00 0.00 N ATOM 99 CA PHE A 9 3.564 0.493 1.442 1.00 0.00 C ATOM 100 C PHE A 9 3.252 0.480 2.941 1.00 0.00 C ATOM 101 O PHE A 9 3.303 1.489 3.617 1.00 0.00 O ATOM 102 CB PHE A 9 5.039 0.836 1.208 1.00 0.00 C ATOM 103 CG PHE A 9 5.332 2.241 1.684 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.004 3.337 0.877 1.00 0.00 C ATOM 105 CD2 PHE A 9 5.940 2.446 2.928 1.00 0.00 C ATOM 106 CE1 PHE A 9 5.280 4.637 1.315 1.00 0.00 C ATOM 107 CE2 PHE A 9 6.216 3.747 3.367 1.00 0.00 C ATOM 108 CZ PHE A 9 5.886 4.842 2.560 1.00 0.00 C ATOM 0 H PHE A 9 2.732 2.454 1.131 1.00 0.00 H new ATOM 0 HA PHE A 9 3.298 -0.502 1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.673 0.125 1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.277 0.747 0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.538 3.179 -0.084 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.196 1.601 3.549 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.025 5.482 0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.683 3.905 4.328 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.099 5.845 2.898 1.00 0.00 H new ATOM 118 N CYS A 10 2.941 -0.683 3.454 1.00 0.00 N ATOM 119 CA CYS A 10 2.628 -0.824 4.914 1.00 0.00 C ATOM 120 C CYS A 10 3.916 -0.895 5.742 1.00 0.00 C ATOM 121 O CYS A 10 3.879 -1.070 6.944 1.00 0.00 O ATOM 122 CB CYS A 10 1.878 -2.160 5.025 1.00 0.00 C ATOM 123 SG CYS A 10 0.269 -1.910 5.809 1.00 0.00 S ATOM 0 H CYS A 10 2.889 -1.551 2.921 1.00 0.00 H new ATOM 0 HA CYS A 10 2.051 0.022 5.286 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.744 -2.594 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.468 -2.869 5.606 1.00 0.00 H new ATOM 128 N GLY A 11 5.051 -0.754 5.117 1.00 0.00 N ATOM 129 CA GLY A 11 6.333 -0.810 5.878 1.00 0.00 C ATOM 130 C GLY A 11 7.449 -0.170 5.051 1.00 0.00 C ATOM 131 O GLY A 11 7.652 -0.605 3.930 1.00 0.00 O ATOM 132 OXT GLY A 11 8.083 0.743 5.554 1.00 0.00 O ATOM 0 H GLY A 11 5.148 -0.602 4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.226 -0.288 6.829 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.586 -1.845 6.109 1.00 0.00 H new TER 136 GLY A 11