USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.48 X(o=-0.48,f=-0.065) USER MOD Single : A 4 SER OG : rot 180:sc= -0.17 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.701 5.075 -3.290 1.00 1.28 N HETATM 2 CA PCA A 1 -5.258 4.947 -3.200 1.00 0.65 C HETATM 3 CB PCA A 1 -4.886 5.445 -1.792 1.00 1.52 C HETATM 4 CG PCA A 1 -6.221 5.472 -1.038 1.00 2.02 C HETATM 5 CD PCA A 1 -7.264 5.401 -2.134 1.00 1.79 C HETATM 6 OE PCA A 1 -8.461 5.605 -1.954 1.00 2.71 O HETATM 7 C PCA A 1 -4.818 3.504 -3.443 1.00 0.59 C HETATM 8 O PCA A 1 -5.633 2.586 -3.453 1.00 0.71 O HETATM 0 H2 PCA A 1 -6.973 6.064 -3.121 1.00 1.28 H new HETATM 0 HA PCA A 1 -4.747 5.533 -3.964 1.00 0.65 H new HETATM 0 HB2 PCA A 1 -4.170 4.779 -1.310 1.00 1.52 H new HETATM 0 HB3 PCA A 1 -4.428 6.434 -1.827 1.00 1.52 H new HETATM 0 HG2 PCA A 1 -6.308 4.631 -0.350 1.00 2.02 H new HETATM 0 HG3 PCA A 1 -6.326 6.381 -0.445 1.00 2.02 H new ATOM 15 N HIS A 2 -3.515 3.311 -3.651 1.00 0.46 N ATOM 16 CA HIS A 2 -2.914 2.033 -3.990 1.00 0.48 C ATOM 17 C HIS A 2 -1.413 2.288 -3.972 1.00 0.36 C ATOM 18 O HIS A 2 -0.825 2.695 -4.968 1.00 0.37 O ATOM 19 CB HIS A 2 -3.401 1.551 -5.369 1.00 0.57 C ATOM 20 CG HIS A 2 -2.636 0.394 -5.970 1.00 0.66 C ATOM 21 ND1 HIS A 2 -2.597 0.082 -7.311 1.00 0.73 N ATOM 22 CD2 HIS A 2 -1.844 -0.513 -5.315 1.00 0.73 C ATOM 23 CE1 HIS A 2 -1.793 -0.986 -7.456 1.00 0.84 C ATOM 24 NE2 HIS A 2 -1.317 -1.387 -6.268 1.00 0.84 N ATOM 0 H HIS A 2 -2.833 4.067 -3.585 1.00 0.46 H new ATOM 0 HA HIS A 2 -3.189 1.243 -3.291 1.00 0.48 H new ATOM 0 HB2 HIS A 2 -4.449 1.263 -5.283 1.00 0.57 H new ATOM 0 HB3 HIS A 2 -3.357 2.391 -6.063 1.00 0.57 H new ATOM 0 HD2 HIS A 2 -1.660 -0.546 -4.251 1.00 0.73 H new ATOM 0 HE1 HIS A 2 -1.562 -1.457 -8.400 1.00 0.84 H new ATOM 0 HE2 HIS A 2 -0.693 -2.175 -6.095 1.00 0.84 H new ATOM 32 N TRP A 3 -0.803 2.117 -2.805 1.00 0.29 N ATOM 33 CA TRP A 3 0.610 2.353 -2.612 1.00 0.26 C ATOM 34 C TRP A 3 1.069 1.482 -1.457 1.00 0.27 C ATOM 35 O TRP A 3 0.257 0.799 -0.826 1.00 0.29 O ATOM 36 CB TRP A 3 0.850 3.860 -2.406 1.00 0.20 C ATOM 37 CG TRP A 3 1.526 4.322 -1.151 1.00 0.22 C ATOM 38 CD1 TRP A 3 0.906 4.639 0.005 1.00 0.23 C ATOM 39 CD2 TRP A 3 2.950 4.496 -0.899 1.00 0.35 C ATOM 40 NE1 TRP A 3 1.843 5.044 0.935 1.00 0.34 N ATOM 41 CE2 TRP A 3 3.125 4.966 0.433 1.00 0.40 C ATOM 42 CE3 TRP A 3 4.111 4.248 -1.654 1.00 0.49 C ATOM 43 CZ2 TRP A 3 4.394 5.194 0.986 1.00 0.53 C ATOM 44 CZ3 TRP A 3 5.392 4.466 -1.111 1.00 0.62 C ATOM 45 CH2 TRP A 3 5.534 4.937 0.206 1.00 0.63 C ATOM 0 H TRP A 3 -1.286 1.807 -1.962 1.00 0.29 H new ATOM 0 HA TRP A 3 1.204 2.077 -3.483 1.00 0.26 H new ATOM 0 HB2 TRP A 3 1.441 4.218 -3.249 1.00 0.20 H new ATOM 0 HB3 TRP A 3 -0.118 4.358 -2.461 1.00 0.20 H new ATOM 0 HD1 TRP A 3 -0.159 4.584 0.176 1.00 0.23 H new ATOM 0 HE1 TRP A 3 1.615 5.362 1.877 1.00 0.34 H new ATOM 0 HE3 TRP A 3 4.018 3.884 -2.667 1.00 0.49 H new ATOM 0 HZ2 TRP A 3 4.493 5.562 1.997 1.00 0.53 H new ATOM 0 HZ3 TRP A 3 6.270 4.270 -1.709 1.00 0.62 H new ATOM 0 HH2 TRP A 3 6.519 5.101 0.618 1.00 0.63 H new ATOM 56 N SER A 4 2.375 1.493 -1.216 1.00 0.32 N ATOM 57 CA SER A 4 3.019 0.835 -0.100 1.00 0.34 C ATOM 58 C SER A 4 2.662 1.565 1.183 1.00 0.24 C ATOM 59 O SER A 4 3.429 2.375 1.691 1.00 0.27 O ATOM 60 CB SER A 4 4.540 0.827 -0.303 1.00 0.51 C ATOM 61 OG SER A 4 4.865 0.511 -1.642 1.00 2.07 O ATOM 0 H SER A 4 3.035 1.982 -1.821 1.00 0.32 H new ATOM 0 HA SER A 4 2.674 -0.197 -0.035 1.00 0.34 H new ATOM 0 HB2 SER A 4 4.951 1.803 -0.045 1.00 0.51 H new ATOM 0 HB3 SER A 4 4.997 0.100 0.368 1.00 0.51 H new ATOM 0 HG SER A 4 5.839 0.513 -1.751 1.00 2.07 H new ATOM 67 N TYR A 5 1.452 1.307 1.663 1.00 0.22 N ATOM 68 CA TYR A 5 0.887 1.945 2.829 1.00 0.22 C ATOM 69 C TYR A 5 1.601 1.417 4.083 1.00 0.19 C ATOM 70 O TYR A 5 2.780 1.084 4.065 1.00 0.18 O ATOM 71 CB TYR A 5 -0.625 1.676 2.799 1.00 0.37 C ATOM 72 CG TYR A 5 -1.455 2.628 3.642 1.00 0.48 C ATOM 73 CD1 TYR A 5 -1.368 4.015 3.418 1.00 1.46 C ATOM 74 CD2 TYR A 5 -2.316 2.135 4.642 1.00 1.80 C ATOM 75 CE1 TYR A 5 -2.124 4.913 4.191 1.00 1.49 C ATOM 76 CE2 TYR A 5 -3.074 3.027 5.422 1.00 1.90 C ATOM 77 CZ TYR A 5 -2.982 4.419 5.200 1.00 0.80 C ATOM 78 OH TYR A 5 -3.732 5.271 5.954 1.00 0.99 O ATOM 0 H TYR A 5 0.824 0.627 1.234 1.00 0.22 H new ATOM 0 HA TYR A 5 1.032 3.025 2.841 1.00 0.22 H new ATOM 0 HB2 TYR A 5 -0.970 1.732 1.766 1.00 0.37 H new ATOM 0 HB3 TYR A 5 -0.806 0.657 3.141 1.00 0.37 H new ATOM 0 HD1 TYR A 5 -0.715 4.392 2.645 1.00 1.46 H new ATOM 0 HD2 TYR A 5 -2.394 1.071 4.810 1.00 1.80 H new ATOM 0 HE1 TYR A 5 -2.050 5.976 4.015 1.00 1.49 H new ATOM 0 HE2 TYR A 5 -3.728 2.647 6.193 1.00 1.90 H new ATOM 0 HH TYR A 5 -4.263 4.757 6.598 1.00 0.99 H new ATOM 88 N GLY A 6 0.877 1.229 5.180 1.00 0.26 N ATOM 89 CA GLY A 6 1.433 0.565 6.357 1.00 0.23 C ATOM 90 C GLY A 6 1.619 -0.946 6.159 1.00 0.27 C ATOM 91 O GLY A 6 1.852 -1.659 7.130 1.00 0.59 O ATOM 0 H GLY A 6 -0.094 1.525 5.281 1.00 0.26 H new ATOM 0 HA2 GLY A 6 2.395 1.015 6.601 1.00 0.23 H new ATOM 0 HA3 GLY A 6 0.775 0.736 7.209 1.00 0.23 H new ATOM 95 N LEU A 7 1.494 -1.453 4.928 1.00 0.21 N ATOM 96 CA LEU A 7 1.702 -2.839 4.564 1.00 0.28 C ATOM 97 C LEU A 7 2.117 -2.870 3.090 1.00 0.24 C ATOM 98 O LEU A 7 2.507 -1.850 2.523 1.00 0.33 O ATOM 99 CB LEU A 7 0.435 -3.665 4.864 1.00 0.50 C ATOM 100 CG LEU A 7 -0.773 -3.323 3.971 1.00 0.61 C ATOM 101 CD1 LEU A 7 -1.513 -4.607 3.581 1.00 0.83 C ATOM 102 CD2 LEU A 7 -1.761 -2.401 4.687 1.00 0.73 C ATOM 0 H LEU A 7 1.233 -0.874 4.130 1.00 0.21 H new ATOM 0 HA LEU A 7 2.495 -3.298 5.154 1.00 0.28 H new ATOM 0 HB2 LEU A 7 0.670 -4.723 4.748 1.00 0.50 H new ATOM 0 HB3 LEU A 7 0.155 -3.513 5.907 1.00 0.50 H new ATOM 0 HG LEU A 7 -0.389 -2.814 3.087 1.00 0.61 H new ATOM 0 HD11 LEU A 7 -2.366 -4.358 2.950 1.00 0.83 H new ATOM 0 HD12 LEU A 7 -0.837 -5.265 3.035 1.00 0.83 H new ATOM 0 HD13 LEU A 7 -1.863 -5.113 4.481 1.00 0.83 H new ATOM 0 HD21 LEU A 7 -2.599 -2.182 4.026 1.00 0.73 H new ATOM 0 HD22 LEU A 7 -2.128 -2.891 5.588 1.00 0.73 H new ATOM 0 HD23 LEU A 7 -1.260 -1.471 4.958 1.00 0.73 H new ATOM 114 N ARG A 8 2.029 -4.045 2.466 1.00 0.33 N ATOM 115 CA ARG A 8 2.422 -4.260 1.079 1.00 0.38 C ATOM 116 C ARG A 8 1.758 -3.257 0.130 1.00 0.30 C ATOM 117 O ARG A 8 0.634 -2.818 0.381 1.00 0.26 O ATOM 118 CB ARG A 8 2.077 -5.702 0.669 1.00 0.53 C ATOM 119 CG ARG A 8 0.571 -5.995 0.813 1.00 0.80 C ATOM 120 CD ARG A 8 -0.042 -6.641 -0.437 1.00 1.27 C ATOM 121 NE ARG A 8 -1.435 -6.205 -0.644 1.00 1.10 N ATOM 122 CZ ARG A 8 -2.352 -6.844 -1.383 1.00 1.68 C ATOM 123 NH1 ARG A 8 -2.067 -8.022 -1.938 1.00 2.52 N ATOM 124 NH2 ARG A 8 -3.554 -6.300 -1.576 1.00 1.86 N ATOM 0 H ARG A 8 1.676 -4.887 2.921 1.00 0.33 H new ATOM 0 HA ARG A 8 3.498 -4.103 1.003 1.00 0.38 H new ATOM 0 HB2 ARG A 8 2.382 -5.869 -0.364 1.00 0.53 H new ATOM 0 HB3 ARG A 8 2.643 -6.400 1.285 1.00 0.53 H new ATOM 0 HG2 ARG A 8 0.416 -6.654 1.668 1.00 0.80 H new ATOM 0 HG3 ARG A 8 0.045 -5.065 1.028 1.00 0.80 H new ATOM 0 HD2 ARG A 8 0.555 -6.382 -1.311 1.00 1.27 H new ATOM 0 HD3 ARG A 8 -0.010 -7.726 -0.340 1.00 1.27 H new ATOM 0 HE ARG A 8 -1.726 -5.342 -0.185 1.00 1.10 H new ATOM 0 HH11 ARG A 8 -1.147 -8.441 -1.801 1.00 2.52 H new ATOM 0 HH12 ARG A 8 -2.769 -8.504 -2.500 1.00 2.52 H new ATOM 0 HH21 ARG A 8 -3.777 -5.395 -1.161 1.00 1.86 H new ATOM 0 HH22 ARG A 8 -4.250 -6.788 -2.139 1.00 1.86 H new ATOM 138 N PRO A 9 2.395 -2.947 -1.007 1.00 0.36 N ATOM 139 CA PRO A 9 1.760 -2.147 -2.028 1.00 0.43 C ATOM 140 C PRO A 9 0.598 -2.926 -2.628 1.00 0.57 C ATOM 141 O PRO A 9 0.776 -3.799 -3.471 1.00 1.13 O ATOM 142 CB PRO A 9 2.837 -1.815 -3.059 1.00 0.54 C ATOM 143 CG PRO A 9 3.887 -2.909 -2.864 1.00 0.57 C ATOM 144 CD PRO A 9 3.731 -3.350 -1.406 1.00 0.48 C ATOM 0 HA PRO A 9 1.343 -1.221 -1.633 1.00 0.43 H new ATOM 0 HB2 PRO A 9 2.435 -1.824 -4.072 1.00 0.54 H new ATOM 0 HB3 PRO A 9 3.258 -0.824 -2.891 1.00 0.54 H new ATOM 0 HG2 PRO A 9 3.722 -3.741 -3.548 1.00 0.57 H new ATOM 0 HG3 PRO A 9 4.891 -2.532 -3.057 1.00 0.57 H new ATOM 0 HD2 PRO A 9 3.859 -4.428 -1.309 1.00 0.48 H new ATOM 0 HD3 PRO A 9 4.485 -2.881 -0.774 1.00 0.48 H new ATOM 152 N GLY A 10 -0.604 -2.607 -2.162 1.00 0.70 N ATOM 153 CA GLY A 10 -1.831 -3.172 -2.679 1.00 0.81 C ATOM 154 C GLY A 10 -2.989 -2.655 -1.844 1.00 0.97 C ATOM 155 O GLY A 10 -3.803 -3.441 -1.366 1.00 1.22 O ATOM 0 H GLY A 10 -0.749 -1.939 -1.405 1.00 0.70 H new ATOM 0 HA2 GLY A 10 -1.965 -2.895 -3.725 1.00 0.81 H new ATOM 0 HA3 GLY A 10 -1.793 -4.261 -2.640 1.00 0.81 H new HETATM 159 N NH2 A 11 -3.032 -1.341 -1.626 1.00 1.00 N TER 162 NH2 A 11