USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -43:sc= -0.0112 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.343 4.332 0.535 1.00 0.00 N ATOM 19 CA CYS A 3 -1.717 3.498 1.714 1.00 0.00 C ATOM 20 C CYS A 3 -3.238 3.477 1.875 1.00 0.00 C ATOM 21 O CYS A 3 -3.758 3.188 2.935 1.00 0.00 O ATOM 22 CB CYS A 3 -1.062 4.182 2.916 1.00 0.00 C ATOM 23 SG CYS A 3 0.650 4.623 2.515 1.00 0.00 S ATOM 0 HA CYS A 3 -1.388 2.464 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.623 5.076 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.083 3.518 3.780 1.00 0.00 H new ATOM 28 N SER A 4 -3.956 3.783 0.831 1.00 0.00 N ATOM 29 CA SER A 4 -5.445 3.785 0.920 1.00 0.00 C ATOM 30 C SER A 4 -5.977 2.355 1.037 1.00 0.00 C ATOM 31 O SER A 4 -6.935 2.096 1.738 1.00 0.00 O ATOM 32 CB SER A 4 -5.917 4.428 -0.384 1.00 0.00 C ATOM 33 OG SER A 4 -7.303 4.168 -0.560 1.00 0.00 O ATOM 0 H SER A 4 -3.576 4.032 -0.082 1.00 0.00 H new ATOM 0 HA SER A 4 -5.803 4.325 1.796 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.737 5.503 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.351 4.029 -1.226 1.00 0.00 H new ATOM 0 HG SER A 4 -7.610 4.580 -1.395 1.00 0.00 H new ATOM 39 N ASP A 5 -5.367 1.424 0.356 1.00 0.00 N ATOM 40 CA ASP A 5 -5.848 0.012 0.433 1.00 0.00 C ATOM 41 C ASP A 5 -4.707 -0.927 0.828 1.00 0.00 C ATOM 42 O ASP A 5 -3.572 -0.514 0.962 1.00 0.00 O ATOM 43 CB ASP A 5 -6.373 -0.343 -0.964 1.00 0.00 C ATOM 44 CG ASP A 5 -5.626 0.452 -2.041 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.518 0.065 -2.375 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.177 1.433 -2.514 1.00 0.00 O ATOM 0 H ASP A 5 -4.560 1.577 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.627 -0.095 1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.251 -1.411 -1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.440 -0.130 -1.022 1.00 0.00 H new ATOM 51 N PRO A 6 -5.065 -2.167 1.011 1.00 0.00 N ATOM 52 CA PRO A 6 -4.094 -3.202 1.409 1.00 0.00 C ATOM 53 C PRO A 6 -3.465 -3.854 0.171 1.00 0.00 C ATOM 54 O PRO A 6 -3.077 -5.005 0.196 1.00 0.00 O ATOM 55 CB PRO A 6 -4.962 -4.201 2.169 1.00 0.00 C ATOM 56 CG PRO A 6 -6.360 -4.016 1.641 1.00 0.00 C ATOM 57 CD PRO A 6 -6.408 -2.720 0.869 1.00 0.00 C ATOM 0 HA PRO A 6 -3.262 -2.818 1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.615 -5.222 2.008 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.922 -4.016 3.242 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.636 -4.851 0.998 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.076 -3.995 2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.660 -2.889 -0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.162 -2.044 1.273 1.00 0.00 H new ATOM 65 N ARG A 7 -3.363 -3.128 -0.909 1.00 0.00 N ATOM 66 CA ARG A 7 -2.762 -3.709 -2.145 1.00 0.00 C ATOM 67 C ARG A 7 -1.738 -2.745 -2.743 1.00 0.00 C ATOM 68 O ARG A 7 -0.650 -3.132 -3.123 1.00 0.00 O ATOM 69 CB ARG A 7 -3.934 -3.892 -3.107 1.00 0.00 C ATOM 70 CG ARG A 7 -4.890 -4.948 -2.552 1.00 0.00 C ATOM 71 CD ARG A 7 -4.895 -6.174 -3.470 1.00 0.00 C ATOM 72 NE ARG A 7 -5.616 -5.735 -4.703 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.967 -5.427 -5.802 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.660 -5.473 -5.854 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.636 -5.064 -6.861 1.00 0.00 N ATOM 0 H ARG A 7 -3.669 -2.158 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.242 -4.646 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.459 -2.946 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.569 -4.196 -4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.584 -5.236 -1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.896 -4.536 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.880 -6.497 -3.701 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.399 -7.018 -2.998 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.634 -5.673 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.126 -5.752 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.175 -5.230 -6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.655 -5.021 -6.831 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.141 -4.823 -7.719 1.00 0.00 H new ATOM 89 N CYS A 8 -2.082 -1.490 -2.835 1.00 0.00 N ATOM 90 CA CYS A 8 -1.133 -0.497 -3.416 1.00 0.00 C ATOM 91 C CYS A 8 -0.039 -0.146 -2.405 1.00 0.00 C ATOM 92 O CYS A 8 0.786 0.713 -2.645 1.00 0.00 O ATOM 93 CB CYS A 8 -1.985 0.734 -3.725 1.00 0.00 C ATOM 94 SG CYS A 8 -1.122 1.777 -4.926 1.00 0.00 S ATOM 0 H CYS A 8 -2.979 -1.109 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.632 -0.883 -4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.954 0.429 -4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.177 1.296 -2.811 1.00 0.00 H new ATOM 0 HG CYS A 8 0.135 1.859 -4.605 1.00 0.00 H new ATOM 99 N ARG A 9 -0.022 -0.799 -1.275 1.00 0.00 N ATOM 100 CA ARG A 9 1.023 -0.493 -0.257 1.00 0.00 C ATOM 101 C ARG A 9 2.359 -1.128 -0.651 1.00 0.00 C ATOM 102 O ARG A 9 2.997 -1.793 0.141 1.00 0.00 O ATOM 103 CB ARG A 9 0.500 -1.106 1.044 1.00 0.00 C ATOM 104 CG ARG A 9 0.302 -2.612 0.859 1.00 0.00 C ATOM 105 CD ARG A 9 0.487 -3.320 2.205 1.00 0.00 C ATOM 106 NE ARG A 9 -0.821 -3.982 2.472 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.139 -4.342 3.687 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.310 -4.128 4.674 1.00 0.00 N ATOM 109 NH2 ARG A 9 -2.288 -4.915 3.917 1.00 0.00 N ATOM 0 H ARG A 9 -0.684 -1.529 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 9 1.201 0.578 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.204 -0.919 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.443 -0.637 1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.694 -2.813 0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.017 -2.997 0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.297 -4.048 2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.739 -2.611 2.993 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.470 -4.155 1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.588 -3.679 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.561 -4.410 5.621 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.938 -5.082 3.149 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.537 -5.196 4.865 1.00 0.00 H new ATOM 123 N TRP A 10 2.795 -0.926 -1.867 1.00 0.00 N ATOM 124 CA TRP A 10 4.095 -1.517 -2.295 1.00 0.00 C ATOM 125 C TRP A 10 5.233 -0.913 -1.471 1.00 0.00 C ATOM 126 O TRP A 10 5.931 -1.604 -0.756 1.00 0.00 O ATOM 127 CB TRP A 10 4.242 -1.140 -3.769 1.00 0.00 C ATOM 128 CG TRP A 10 3.312 -1.973 -4.591 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.964 -1.852 -4.602 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.634 -3.050 -5.520 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.439 -2.785 -5.477 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.427 -3.547 -6.068 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.843 -3.637 -5.936 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.420 -4.590 -6.996 1.00 0.00 C ATOM 135 CZ3 TRP A 10 4.838 -4.687 -6.870 1.00 0.00 C ATOM 136 CH2 TRP A 10 3.629 -5.162 -7.398 1.00 0.00 C ATOM 0 H TRP A 10 2.309 -0.380 -2.578 1.00 0.00 H new ATOM 0 HA TRP A 10 4.128 -2.597 -2.151 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.020 -0.082 -3.909 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.271 -1.295 -4.094 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.392 -1.143 -4.022 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.442 -2.897 -5.663 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.780 -3.279 -5.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.486 -4.952 -7.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.771 -5.131 -7.183 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.633 -5.970 -8.115 1.00 0.00 H new ATOM 147 N ARG A 11 5.416 0.375 -1.556 1.00 0.00 N ATOM 148 CA ARG A 11 6.499 1.026 -0.768 1.00 0.00 C ATOM 149 C ARG A 11 5.947 1.452 0.595 1.00 0.00 C ATOM 150 O ARG A 11 6.674 1.593 1.558 1.00 0.00 O ATOM 151 CB ARG A 11 6.920 2.254 -1.584 1.00 0.00 C ATOM 152 CG ARG A 11 6.943 1.910 -3.077 1.00 0.00 C ATOM 153 CD ARG A 11 7.854 0.702 -3.315 1.00 0.00 C ATOM 154 NE ARG A 11 7.305 0.046 -4.535 1.00 0.00 N ATOM 155 CZ ARG A 11 8.070 -0.711 -5.279 1.00 0.00 C ATOM 156 NH1 ARG A 11 9.319 -0.911 -4.952 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.580 -1.273 -6.351 1.00 0.00 N ATOM 0 H ARG A 11 4.863 1.005 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 11 7.343 0.360 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.227 3.076 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.906 2.592 -1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.934 1.690 -3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.299 2.765 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.889 1.010 -3.463 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.842 0.024 -2.462 1.00 0.00 H new ATOM 0 HE ARG A 11 6.328 0.188 -4.791 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.702 -0.476 -4.113 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.911 -1.502 -5.536 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.604 -1.121 -6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.173 -1.864 -6.934 1.00 0.00 H new ATOM 171 N CYS A 12 4.659 1.655 0.675 1.00 0.00 N ATOM 172 CA CYS A 12 4.037 2.068 1.967 1.00 0.00 C ATOM 173 C CYS A 12 3.966 0.876 2.923 1.00 0.00 C ATOM 174 O CYS A 12 2.899 0.416 3.280 1.00 0.00 O ATOM 175 CB CYS A 12 2.633 2.539 1.590 1.00 0.00 C ATOM 176 SG CYS A 12 1.729 3.012 3.084 1.00 0.00 S ATOM 0 H CYS A 12 4.008 1.552 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 12 4.608 2.846 2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.694 3.386 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.100 1.745 1.067 1.00 0.00 H new