USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 63:sc= 0.844 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.478 4.422 5.423 1.00 0.00 N ATOM 2 CA GLY A 1 5.419 3.923 4.416 1.00 0.00 C ATOM 3 C GLY A 1 5.952 5.047 3.561 1.00 0.00 C ATOM 4 O GLY A 1 5.165 5.810 3.000 1.00 0.00 O ATOM 0 H1 GLY A 1 4.128 3.627 5.995 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.960 5.107 6.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.677 4.886 4.950 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.247 3.414 4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.923 3.186 3.784 1.00 0.00 H new ATOM 10 N CYS A 2 7.274 5.127 3.434 1.00 0.00 N ATOM 11 CA CYS A 2 7.980 6.255 2.838 1.00 0.00 C ATOM 12 C CYS A 2 7.712 6.344 1.335 1.00 0.00 C ATOM 13 O CYS A 2 7.322 7.400 0.859 1.00 0.00 O ATOM 14 CB CYS A 2 9.474 6.156 3.166 1.00 0.00 C ATOM 15 SG CYS A 2 10.249 7.694 3.721 1.00 0.00 S ATOM 0 H CYS A 2 7.900 4.387 3.752 1.00 0.00 H new ATOM 0 HA CYS A 2 7.604 7.184 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.610 5.401 3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.001 5.803 2.280 1.00 0.00 H new ATOM 20 N CYS A 3 7.825 5.245 0.582 1.00 0.00 N ATOM 21 CA CYS A 3 7.510 5.261 -0.854 1.00 0.00 C ATOM 22 C CYS A 3 6.033 5.562 -1.165 1.00 0.00 C ATOM 23 O CYS A 3 5.657 5.783 -2.319 1.00 0.00 O ATOM 24 CB CYS A 3 7.886 3.922 -1.473 1.00 0.00 C ATOM 25 SG CYS A 3 9.639 3.540 -1.377 1.00 0.00 S ATOM 0 H CYS A 3 8.130 4.339 0.937 1.00 0.00 H new ATOM 0 HA CYS A 3 8.094 6.075 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.325 3.132 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.580 3.918 -2.519 1.00 0.00 H new ATOM 30 N SER A 4 5.173 5.541 -0.154 1.00 0.00 N ATOM 31 CA SER A 4 3.764 5.871 -0.172 1.00 0.00 C ATOM 32 C SER A 4 3.511 7.235 0.502 1.00 0.00 C ATOM 33 O SER A 4 2.384 7.523 0.919 1.00 0.00 O ATOM 34 CB SER A 4 3.027 4.686 0.467 1.00 0.00 C ATOM 35 OG SER A 4 3.784 4.075 1.503 1.00 0.00 O ATOM 0 H SER A 4 5.477 5.267 0.780 1.00 0.00 H new ATOM 0 HA SER A 4 3.379 6.006 -1.183 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.074 5.028 0.870 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.801 3.945 -0.300 1.00 0.00 H new ATOM 0 HG SER A 4 3.931 4.721 2.225 1.00 0.00 H new ATOM 41 N ASP A 5 4.543 8.068 0.658 1.00 0.00 N ATOM 42 CA ASP A 5 4.481 9.419 1.198 1.00 0.00 C ATOM 43 C ASP A 5 5.288 10.324 0.259 1.00 0.00 C ATOM 44 O ASP A 5 6.513 10.203 0.205 1.00 0.00 O ATOM 45 CB ASP A 5 5.037 9.475 2.625 1.00 0.00 C ATOM 46 CG ASP A 5 4.811 10.873 3.192 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.565 11.816 2.866 1.00 0.00 O ATOM 48 OD2 ASP A 5 3.806 11.057 3.921 1.00 0.00 O ATOM 0 H ASP A 5 5.492 7.800 0.396 1.00 0.00 H new ATOM 0 HA ASP A 5 3.445 9.754 1.256 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.544 8.731 3.251 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.101 9.237 2.624 1.00 0.00 H new ATOM 53 N PRO A 6 4.653 11.215 -0.522 1.00 0.00 N ATOM 54 CA PRO A 6 5.338 11.886 -1.622 1.00 0.00 C ATOM 55 C PRO A 6 6.491 12.786 -1.166 1.00 0.00 C ATOM 56 O PRO A 6 7.384 13.076 -1.965 1.00 0.00 O ATOM 57 CB PRO A 6 4.257 12.658 -2.379 1.00 0.00 C ATOM 58 CG PRO A 6 3.140 12.838 -1.351 1.00 0.00 C ATOM 59 CD PRO A 6 3.245 11.574 -0.500 1.00 0.00 C ATOM 0 HA PRO A 6 5.828 11.155 -2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.629 13.618 -2.736 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.910 12.106 -3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.283 13.739 -0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.163 12.923 -1.828 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.901 11.755 0.518 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.628 10.773 -0.907 1.00 0.00 H new ATOM 67 N ARG A 7 6.542 13.180 0.111 1.00 0.00 N ATOM 68 CA ARG A 7 7.638 13.970 0.669 1.00 0.00 C ATOM 69 C ARG A 7 8.919 13.147 0.852 1.00 0.00 C ATOM 70 O ARG A 7 9.946 13.698 1.247 1.00 0.00 O ATOM 71 CB ARG A 7 7.141 14.606 1.975 1.00 0.00 C ATOM 72 CG ARG A 7 7.890 15.872 2.413 1.00 0.00 C ATOM 73 CD ARG A 7 7.101 17.151 2.129 1.00 0.00 C ATOM 74 NE ARG A 7 5.856 17.247 2.912 1.00 0.00 N ATOM 75 CZ ARG A 7 5.217 18.385 3.210 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.654 19.554 2.747 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.143 18.337 3.988 1.00 0.00 N ATOM 0 H ARG A 7 5.815 12.956 0.791 1.00 0.00 H new ATOM 0 HA ARG A 7 7.921 14.757 -0.030 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.084 14.849 1.863 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.215 13.866 2.772 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.105 15.812 3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.849 15.919 1.897 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.729 18.015 2.348 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.860 17.194 1.067 1.00 0.00 H new ATOM 0 HE ARG A 7 5.449 16.377 3.254 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.485 19.590 2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.157 20.413 2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.815 17.442 4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.645 19.196 4.224 1.00 0.00 H new ATOM 91 N CYS A 8 8.879 11.860 0.512 1.00 0.00 N ATOM 92 CA CYS A 8 9.962 10.887 0.600 1.00 0.00 C ATOM 93 C CYS A 8 10.230 10.242 -0.770 1.00 0.00 C ATOM 94 O CYS A 8 11.186 9.477 -0.920 1.00 0.00 O ATOM 95 CB CYS A 8 9.589 9.838 1.654 1.00 0.00 C ATOM 96 SG CYS A 8 10.883 8.633 2.034 1.00 0.00 S ATOM 0 H CYS A 8 8.026 11.441 0.141 1.00 0.00 H new ATOM 0 HA CYS A 8 10.885 11.383 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.313 10.353 2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.704 9.301 1.312 1.00 0.00 H new ATOM 101 N ALA A 9 9.481 10.626 -1.812 1.00 0.00 N ATOM 102 CA ALA A 9 9.680 10.214 -3.201 1.00 0.00 C ATOM 103 C ALA A 9 10.977 10.765 -3.820 1.00 0.00 C ATOM 104 O ALA A 9 11.051 10.955 -5.034 1.00 0.00 O ATOM 105 CB ALA A 9 8.449 10.637 -4.018 1.00 0.00 C ATOM 0 H ALA A 9 8.688 11.258 -1.702 1.00 0.00 H new ATOM 0 HA ALA A 9 9.792 9.130 -3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.581 10.337 -5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.560 10.155 -3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.332 11.719 -3.965 1.00 0.00 H new ATOM 111 N TRP A 10 11.958 11.162 -3.011 1.00 0.00 N ATOM 112 CA TRP A 10 13.336 11.349 -3.391 1.00 0.00 C ATOM 113 C TRP A 10 13.892 9.964 -3.736 1.00 0.00 C ATOM 114 O TRP A 10 13.693 9.477 -4.847 1.00 0.00 O ATOM 115 CB TRP A 10 14.025 12.058 -2.221 1.00 0.00 C ATOM 116 CG TRP A 10 13.823 13.540 -2.260 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.628 14.153 -2.104 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.772 14.598 -2.592 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.762 15.498 -2.351 1.00 0.00 N ATOM 120 CE2 TRP A 10 14.059 15.829 -2.673 1.00 0.00 C ATOM 121 CE3 TRP A 10 16.153 14.640 -2.881 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.674 17.030 -3.050 1.00 0.00 C ATOM 123 CZ3 TRP A 10 16.788 15.846 -3.232 1.00 0.00 C ATOM 124 CH2 TRP A 10 16.050 17.039 -3.322 1.00 0.00 C ATOM 0 H TRP A 10 11.793 11.369 -2.026 1.00 0.00 H new ATOM 0 HA TRP A 10 13.493 11.975 -4.270 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.637 11.665 -1.281 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.092 11.838 -2.243 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.708 13.660 -1.827 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.995 16.169 -2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.733 13.730 -2.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.095 17.938 -3.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.849 15.855 -3.433 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.541 17.960 -3.600 1.00 0.00 H new ATOM 135 N GLU A 11 14.521 9.276 -2.777 1.00 0.00 N ATOM 136 CA GLU A 11 15.115 7.967 -3.039 1.00 0.00 C ATOM 137 C GLU A 11 14.104 6.830 -2.944 1.00 0.00 C ATOM 138 O GLU A 11 14.288 5.779 -3.557 1.00 0.00 O ATOM 139 CB GLU A 11 16.324 7.735 -2.117 1.00 0.00 C ATOM 140 CG GLU A 11 17.175 6.546 -2.588 1.00 0.00 C ATOM 141 CD GLU A 11 18.402 6.335 -1.708 1.00 0.00 C ATOM 142 OE1 GLU A 11 18.269 5.683 -0.648 1.00 0.00 O ATOM 143 OE2 GLU A 11 19.517 6.766 -2.085 1.00 0.00 O ATOM 0 H GLU A 11 14.630 9.605 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 11 15.463 7.968 -4.072 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.939 8.635 -2.089 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.977 7.554 -1.100 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.567 5.641 -2.584 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.492 6.713 -3.617 1.00 0.00 H new ATOM 150 N CYS A 12 13.013 7.072 -2.225 1.00 0.00 N ATOM 151 CA CYS A 12 12.007 6.119 -1.770 1.00 0.00 C ATOM 152 C CYS A 12 12.636 4.940 -1.004 1.00 0.00 C ATOM 153 O CYS A 12 12.474 4.818 0.210 1.00 0.00 O ATOM 154 CB CYS A 12 11.086 5.786 -2.958 1.00 0.00 C ATOM 155 SG CYS A 12 10.420 4.109 -3.165 1.00 0.00 S ATOM 0 H CYS A 12 12.791 8.020 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 12 11.356 6.546 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.236 6.466 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.634 6.029 -3.868 1.00 0.00 H new HETATM 160 N NH2 A 13 13.383 4.063 -1.651 1.00 0.00 N TER 163 NH2 A 13