USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 GLY N :NH3+ -166:sc= 0 (180deg=-0.0801) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.534 15.720 3.341 1.00 0.00 N ATOM 2 CA GLY A 1 7.238 15.645 2.615 1.00 0.00 C ATOM 3 C GLY A 1 7.184 14.557 1.528 1.00 0.00 C ATOM 4 O GLY A 1 6.982 13.379 1.830 1.00 0.00 O ATOM 0 H1 GLY A 1 8.419 16.298 4.198 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.838 14.762 3.608 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.252 16.153 2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.441 15.462 3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.036 16.612 2.155 1.00 0.00 H new ATOM 9 N CYS A 2 7.354 14.949 0.262 1.00 0.00 N ATOM 10 CA CYS A 2 7.206 14.024 -0.896 1.00 0.00 C ATOM 11 C CYS A 2 8.400 13.014 -1.039 1.00 0.00 C ATOM 12 O CYS A 2 8.414 11.985 -0.356 1.00 0.00 O ATOM 13 CB CYS A 2 6.867 14.942 -2.094 1.00 0.00 C ATOM 14 SG CYS A 2 6.865 14.010 -3.636 1.00 0.00 S ATOM 0 H CYS A 2 7.596 15.904 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 2 6.397 13.302 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.891 15.401 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.594 15.752 -2.154 1.00 0.00 H new ATOM 19 N CYS A 3 9.421 13.311 -1.855 1.00 0.00 N ATOM 20 CA CYS A 3 10.742 12.643 -1.761 1.00 0.00 C ATOM 21 C CYS A 3 11.610 13.285 -0.626 1.00 0.00 C ATOM 22 O CYS A 3 11.880 12.609 0.369 1.00 0.00 O ATOM 23 CB CYS A 3 11.343 12.673 -3.180 1.00 0.00 C ATOM 24 SG CYS A 3 13.007 11.993 -3.185 1.00 0.00 S ATOM 0 H CYS A 3 9.364 14.012 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 3 10.679 11.599 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.710 12.102 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.364 13.698 -3.549 1.00 0.00 H new ATOM 29 N SER A 4 12.007 14.575 -0.729 1.00 0.00 N ATOM 30 CA SER A 4 12.663 15.350 0.375 1.00 0.00 C ATOM 31 C SER A 4 13.948 14.697 0.996 1.00 0.00 C ATOM 32 O SER A 4 13.976 14.279 2.157 1.00 0.00 O ATOM 33 CB SER A 4 11.569 15.750 1.400 1.00 0.00 C ATOM 34 OG SER A 4 12.049 16.731 2.321 1.00 0.00 O ATOM 0 H SER A 4 11.885 15.120 -1.582 1.00 0.00 H new ATOM 0 HA SER A 4 13.096 16.254 -0.054 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.699 16.140 0.872 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.240 14.866 1.947 1.00 0.00 H new ATOM 0 HG SER A 4 11.336 16.963 2.952 1.00 0.00 H new ATOM 40 N ASP A 5 14.993 14.522 0.174 1.00 0.00 N ATOM 41 CA ASP A 5 15.976 13.408 0.331 1.00 0.00 C ATOM 42 C ASP A 5 17.407 13.799 -0.202 1.00 0.00 C ATOM 43 O ASP A 5 17.492 14.680 -1.064 1.00 0.00 O ATOM 44 CB ASP A 5 15.377 12.228 -0.499 1.00 0.00 C ATOM 45 CG ASP A 5 16.002 10.866 -0.236 1.00 0.00 C ATOM 46 OD1 ASP A 5 16.911 10.403 -0.917 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.482 10.238 0.856 1.00 0.00 O ATOM 0 H ASP A 5 15.191 15.136 -0.616 1.00 0.00 H new ATOM 0 HA ASP A 5 16.120 13.151 1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.309 12.165 -0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.483 12.460 -1.559 1.00 0.00 H new ATOM 53 N PRO A 6 18.538 13.118 0.141 1.00 0.00 N ATOM 54 CA PRO A 6 19.799 13.180 -0.667 1.00 0.00 C ATOM 55 C PRO A 6 19.711 13.020 -2.231 1.00 0.00 C ATOM 56 O PRO A 6 20.298 13.831 -2.955 1.00 0.00 O ATOM 57 CB PRO A 6 20.667 12.121 0.032 1.00 0.00 C ATOM 58 CG PRO A 6 20.170 12.109 1.478 1.00 0.00 C ATOM 59 CD PRO A 6 18.662 12.281 1.353 1.00 0.00 C ATOM 0 HA PRO A 6 20.204 14.192 -0.668 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.552 11.143 -0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.725 12.377 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.425 11.175 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.616 12.915 2.060 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.152 11.324 1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.235 12.769 2.229 1.00 0.00 H new ATOM 67 N ARG A 7 18.906 12.070 -2.753 1.00 0.00 N ATOM 68 CA ARG A 7 18.481 12.051 -4.194 1.00 0.00 C ATOM 69 C ARG A 7 17.570 13.232 -4.725 1.00 0.00 C ATOM 70 O ARG A 7 17.439 13.406 -5.940 1.00 0.00 O ATOM 71 CB ARG A 7 17.893 10.642 -4.518 1.00 0.00 C ATOM 72 CG ARG A 7 16.386 10.398 -4.249 1.00 0.00 C ATOM 73 CD ARG A 7 15.932 8.955 -4.525 1.00 0.00 C ATOM 74 NE ARG A 7 14.472 8.821 -4.255 1.00 0.00 N ATOM 75 CZ ARG A 7 13.916 8.524 -3.080 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.588 8.278 -2.003 1.00 0.00 N ATOM 77 NH2 ARG A 7 12.634 8.482 -3.004 1.00 0.00 N ATOM 0 H ARG A 7 18.529 11.297 -2.205 1.00 0.00 H new ATOM 0 HA ARG A 7 19.392 12.247 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.081 10.437 -5.572 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.457 9.906 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.167 10.645 -3.210 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.801 11.078 -4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.145 8.690 -5.561 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.492 8.262 -3.897 1.00 0.00 H new ATOM 0 HE ARG A 7 13.840 8.970 -5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.607 8.305 -2.021 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.099 8.057 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.068 8.673 -3.830 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.183 8.257 -2.117 1.00 0.00 H new ATOM 90 N CYS A 8 16.909 13.997 -3.837 1.00 0.00 N ATOM 91 CA CYS A 8 15.954 15.073 -4.197 1.00 0.00 C ATOM 92 C CYS A 8 16.322 16.440 -3.520 1.00 0.00 C ATOM 93 O CYS A 8 15.819 16.773 -2.439 1.00 0.00 O ATOM 94 CB CYS A 8 14.563 14.570 -3.747 1.00 0.00 C ATOM 95 SG CYS A 8 14.078 13.021 -4.521 1.00 0.00 S ATOM 0 H CYS A 8 17.022 13.886 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 8 15.978 15.272 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.564 14.442 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.818 15.331 -3.977 1.00 0.00 H new ATOM 100 N ALA A 9 17.160 17.263 -4.171 1.00 0.00 N ATOM 101 CA ALA A 9 17.444 18.653 -3.707 1.00 0.00 C ATOM 102 C ALA A 9 16.299 19.676 -4.025 1.00 0.00 C ATOM 103 O ALA A 9 15.593 20.123 -3.114 1.00 0.00 O ATOM 104 CB ALA A 9 18.822 19.044 -4.271 1.00 0.00 C ATOM 0 H ALA A 9 17.658 17.000 -5.021 1.00 0.00 H new ATOM 0 HA ALA A 9 17.475 18.684 -2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.070 20.057 -3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.577 18.352 -3.898 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.795 19.000 -5.360 1.00 0.00 H new ATOM 110 N TRP A 10 16.087 20.002 -5.311 1.00 0.00 N ATOM 111 CA TRP A 10 14.846 20.663 -5.787 1.00 0.00 C ATOM 112 C TRP A 10 14.170 19.734 -6.849 1.00 0.00 C ATOM 113 O TRP A 10 14.403 19.852 -8.056 1.00 0.00 O ATOM 114 CB TRP A 10 15.224 22.089 -6.272 1.00 0.00 C ATOM 115 CG TRP A 10 14.025 22.933 -6.695 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.574 23.143 -8.012 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.094 23.534 -5.880 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.372 23.872 -8.040 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.096 24.105 -6.705 1.00 0.00 C ATOM 120 CE3 TRP A 10 12.966 23.554 -4.470 1.00 0.00 C ATOM 121 CZ2 TRP A 10 10.961 24.703 -6.127 1.00 0.00 C ATOM 122 CZ3 TRP A 10 11.830 24.150 -3.920 1.00 0.00 C ATOM 123 CH2 TRP A 10 10.848 24.725 -4.736 1.00 0.00 C ATOM 0 H TRP A 10 16.764 19.819 -6.052 1.00 0.00 H new ATOM 0 HA TRP A 10 14.095 20.803 -5.009 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.756 22.605 -5.473 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.913 22.006 -7.113 1.00 0.00 H new ATOM 0 HD1 TRP A 10 14.088 22.788 -8.893 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.830 24.161 -8.854 1.00 0.00 H new ATOM 0 HE3 TRP A 10 13.726 23.120 -3.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.191 25.137 -6.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 11.706 24.168 -2.847 1.00 0.00 H new ATOM 0 HH2 TRP A 10 9.988 25.194 -4.281 1.00 0.00 H new ATOM 134 N ARG A 11 13.364 18.775 -6.372 1.00 0.00 N ATOM 135 CA ARG A 11 12.781 17.696 -7.211 1.00 0.00 C ATOM 136 C ARG A 11 11.309 17.397 -6.769 1.00 0.00 C ATOM 137 O ARG A 11 10.376 17.740 -7.505 1.00 0.00 O ATOM 138 CB ARG A 11 13.786 16.513 -7.151 1.00 0.00 C ATOM 139 CG ARG A 11 13.429 15.269 -7.985 1.00 0.00 C ATOM 140 CD ARG A 11 14.574 14.245 -7.963 1.00 0.00 C ATOM 141 NE ARG A 11 14.248 13.106 -8.855 1.00 0.00 N ATOM 142 CZ ARG A 11 14.841 11.916 -8.820 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.778 11.576 -7.988 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.487 11.047 -9.697 1.00 0.00 N ATOM 0 H ARG A 11 13.092 18.718 -5.391 1.00 0.00 H new ATOM 0 HA ARG A 11 12.663 17.964 -8.261 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.760 16.876 -7.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.893 16.208 -6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.520 14.812 -7.593 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.220 15.564 -9.013 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.502 14.717 -8.285 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.735 13.888 -6.946 1.00 0.00 H new ATOM 0 HE ARG A 11 13.513 13.246 -9.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.111 12.245 -7.294 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.181 10.640 -8.028 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.774 11.281 -10.388 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.919 10.123 -9.703 1.00 0.00 H new ATOM 157 N CYS A 12 11.082 16.770 -5.599 1.00 0.00 N ATOM 158 CA CYS A 12 9.723 16.609 -5.019 1.00 0.00 C ATOM 159 C CYS A 12 9.796 16.778 -3.481 1.00 0.00 C ATOM 160 O CYS A 12 10.447 16.050 -2.733 1.00 0.00 O ATOM 161 CB CYS A 12 9.133 15.248 -5.444 1.00 0.00 C ATOM 162 SG CYS A 12 7.350 15.230 -5.149 1.00 0.00 S ATOM 163 OXT CYS A 12 9.053 17.827 -3.030 1.00 0.00 O ATOM 0 H CYS A 12 11.823 16.362 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 12 9.052 17.379 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.337 15.067 -6.499 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.611 14.444 -4.884 1.00 0.00 H new TER 169 CYS A 12