USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 CYS N :NH3+ 156:sc= 0.199 (180deg=0.0807) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.104 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.583 1.529 -6.271 1.00 0.00 N ATOM 2 CA CYS A 1 -0.421 0.953 -5.563 1.00 0.00 C ATOM 3 C CYS A 1 -0.773 0.688 -4.076 1.00 0.00 C ATOM 4 O CYS A 1 -1.222 1.592 -3.362 1.00 0.00 O ATOM 5 CB CYS A 1 0.800 1.886 -5.700 1.00 0.00 C ATOM 6 SG CYS A 1 1.274 2.085 -7.452 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.254 2.065 -7.099 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.214 0.763 -6.582 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.100 2.165 -5.630 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.163 -0.004 -6.017 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.569 2.860 -5.269 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.639 1.479 -5.136 1.00 0.00 H new ATOM 0 HG CYS A 1 2.302 2.876 -7.536 1.00 0.00 H new ATOM 14 N GLY A 2 -0.553 -0.556 -3.617 1.00 0.00 N ATOM 15 CA GLY A 2 -0.831 -0.945 -2.216 1.00 0.00 C ATOM 16 C GLY A 2 -0.006 -2.161 -1.746 1.00 0.00 C ATOM 17 O GLY A 2 1.136 -2.370 -2.172 1.00 0.00 O ATOM 0 H GLY A 2 -0.183 -1.312 -4.193 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.622 -0.098 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.892 -1.173 -2.113 1.00 0.00 H new ATOM 21 N GLY A 3 -0.599 -2.955 -0.839 1.00 0.00 N ATOM 22 CA GLY A 3 0.046 -4.168 -0.269 1.00 0.00 C ATOM 23 C GLY A 3 1.019 -3.893 0.878 1.00 0.00 C ATOM 24 O GLY A 3 0.647 -3.741 2.044 1.00 0.00 O ATOM 0 H GLY A 3 -1.536 -2.782 -0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.732 -4.844 0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.580 -4.687 -1.065 1.00 0.00 H new ATOM 28 N ILE A 4 2.268 -3.811 0.454 1.00 0.00 N ATOM 29 CA ILE A 4 3.432 -3.436 1.303 1.00 0.00 C ATOM 30 C ILE A 4 4.057 -2.087 0.750 1.00 0.00 C ATOM 31 O ILE A 4 5.141 -1.691 1.190 1.00 0.00 O ATOM 32 CB ILE A 4 4.416 -4.656 1.444 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.401 -4.483 2.638 1.00 0.00 C ATOM 34 CG2 ILE A 4 5.166 -5.019 0.133 1.00 0.00 C ATOM 35 CD1 ILE A 4 6.088 -5.773 3.120 1.00 0.00 C ATOM 0 H ILE A 4 2.529 -4.005 -0.513 1.00 0.00 H new ATOM 0 HA ILE A 4 3.138 -3.217 2.330 1.00 0.00 H new ATOM 0 HB ILE A 4 3.775 -5.510 1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.171 -3.767 2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.857 -4.047 3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.824 -5.869 0.314 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.443 -5.278 -0.640 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.758 -4.165 -0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.752 -5.542 3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.332 -6.488 3.445 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.667 -6.204 2.303 1.00 0.00 H new ATOM 47 N ARG A 5 3.351 -1.356 -0.155 1.00 0.00 N ATOM 48 CA ARG A 5 3.828 -0.077 -0.753 1.00 0.00 C ATOM 49 C ARG A 5 2.562 0.757 -1.113 1.00 0.00 C ATOM 50 O ARG A 5 2.066 0.715 -2.244 1.00 0.00 O ATOM 51 CB ARG A 5 4.732 -0.301 -2.007 1.00 0.00 C ATOM 52 CG ARG A 5 6.130 -0.907 -1.749 1.00 0.00 C ATOM 53 CD ARG A 5 6.985 -1.004 -3.025 1.00 0.00 C ATOM 54 NE ARG A 5 8.301 -1.618 -2.726 1.00 0.00 N ATOM 55 CZ ARG A 5 9.251 -1.875 -3.645 1.00 0.00 C ATOM 56 NH1 ARG A 5 9.124 -1.604 -4.942 1.00 0.00 N ATOM 57 NH2 ARG A 5 10.375 -2.432 -3.237 1.00 0.00 N ATOM 0 H ARG A 5 2.431 -1.638 -0.492 1.00 0.00 H new ATOM 0 HA ARG A 5 4.456 0.452 -0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.200 -0.953 -2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.863 0.658 -2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.654 -0.298 -1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.016 -1.902 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.463 -1.598 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.129 -0.010 -3.449 1.00 0.00 H new ATOM 0 HE ARG A 5 8.501 -1.863 -1.756 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.267 -1.176 -5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.884 -1.825 -5.586 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.505 -2.655 -2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.114 -2.639 -3.908 1.00 0.00 H new ATOM 71 N GLY A 6 2.055 1.520 -0.127 1.00 0.00 N ATOM 72 CA GLY A 6 0.846 2.362 -0.290 1.00 0.00 C ATOM 73 C GLY A 6 -0.185 2.023 0.802 1.00 0.00 C ATOM 74 O GLY A 6 -0.736 0.917 0.813 1.00 0.00 O ATOM 0 H GLY A 6 2.468 1.573 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.117 3.416 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.410 2.200 -1.276 1.00 0.00 H new ATOM 78 N GLU A 7 -0.458 2.985 1.701 1.00 0.00 N ATOM 79 CA GLU A 7 -1.423 2.797 2.818 1.00 0.00 C ATOM 80 C GLU A 7 -1.962 4.190 3.258 1.00 0.00 C ATOM 81 O GLU A 7 -1.194 5.111 3.560 1.00 0.00 O ATOM 82 CB GLU A 7 -0.745 2.042 4.000 1.00 0.00 C ATOM 83 CG GLU A 7 -1.709 1.584 5.118 1.00 0.00 C ATOM 84 CD GLU A 7 -0.997 0.834 6.244 1.00 0.00 C ATOM 85 OE1 GLU A 7 -0.862 -0.406 6.155 1.00 0.00 O ATOM 86 OE2 GLU A 7 -0.571 1.483 7.226 1.00 0.00 O ATOM 0 H GLU A 7 -0.025 3.908 1.682 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.263 2.186 2.487 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.229 1.167 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.014 2.690 4.438 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.217 2.455 5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.477 0.941 4.688 1.00 0.00 H new ATOM 93 N ARG A 8 -3.302 4.321 3.301 1.00 0.00 N ATOM 94 CA ARG A 8 -3.986 5.579 3.707 1.00 0.00 C ATOM 95 C ARG A 8 -5.408 5.163 4.191 1.00 0.00 C ATOM 96 O ARG A 8 -6.330 5.017 3.378 1.00 0.00 O ATOM 97 CB ARG A 8 -3.994 6.632 2.553 1.00 0.00 C ATOM 98 CG ARG A 8 -4.318 8.101 2.941 1.00 0.00 C ATOM 99 CD ARG A 8 -5.752 8.441 3.399 1.00 0.00 C ATOM 100 NE ARG A 8 -6.771 8.161 2.355 1.00 0.00 N ATOM 101 CZ ARG A 8 -8.097 8.324 2.520 1.00 0.00 C ATOM 102 NH1 ARG A 8 -8.656 8.811 3.625 1.00 0.00 N ATOM 103 NH2 ARG A 8 -8.891 7.983 1.524 1.00 0.00 N ATOM 0 H ARG A 8 -3.944 3.566 3.058 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.458 6.084 4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.015 6.616 2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.720 6.311 1.806 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.637 8.391 3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.086 8.730 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.988 7.866 4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.800 9.495 3.674 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.443 7.822 1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.071 9.087 4.414 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.670 8.908 3.683 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.495 7.609 0.662 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.901 8.094 1.616 1.00 0.00 H new ATOM 117 N GLY A 9 -5.584 4.979 5.516 1.00 0.00 N ATOM 118 CA GLY A 9 -6.884 4.582 6.103 1.00 0.00 C ATOM 119 C GLY A 9 -7.687 5.794 6.584 1.00 0.00 C ATOM 120 O GLY A 9 -8.475 6.351 5.788 1.00 0.00 O ATOM 121 OXT GLY A 9 -7.535 6.196 7.759 1.00 0.00 O ATOM 0 H GLY A 9 -4.840 5.099 6.203 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.465 4.033 5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.713 3.905 6.940 1.00 0.00 H new TER 125 GLY A 9