USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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 HE2:sc= -0.868 K(o=-0.87,f=-2.8!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.544 6.161 -2.681 1.00 1.36 N HETATM 2 CA PCA A 1 -5.150 5.858 -2.948 1.00 0.91 C HETATM 3 CB PCA A 1 -4.368 6.427 -1.751 1.00 2.01 C HETATM 4 CG PCA A 1 -5.443 6.713 -0.695 1.00 2.52 C HETATM 5 CD PCA A 1 -6.745 6.657 -1.468 1.00 2.04 C HETATM 6 OE PCA A 1 -7.828 7.008 -1.009 1.00 2.91 O HETATM 7 C PCA A 1 -4.952 4.353 -3.133 1.00 0.80 C HETATM 8 O PCA A 1 -5.884 3.569 -2.969 1.00 0.98 O HETATM 0 H2 PCA A 1 -6.659 7.187 -2.558 1.00 1.36 H new HETATM 0 HA PCA A 1 -4.794 6.306 -3.876 1.00 0.91 H new HETATM 0 HB2 PCA A 1 -3.630 5.714 -1.384 1.00 2.01 H new HETATM 0 HB3 PCA A 1 -3.828 7.334 -2.024 1.00 2.01 H new HETATM 0 HG2 PCA A 1 -5.422 5.973 0.105 1.00 2.52 H new HETATM 0 HG3 PCA A 1 -5.297 7.688 -0.231 1.00 2.52 H new ATOM 15 N HIS A 2 -3.735 3.952 -3.499 1.00 0.59 N ATOM 16 CA HIS A 2 -3.395 2.574 -3.803 1.00 0.59 C ATOM 17 C HIS A 2 -1.878 2.540 -3.900 1.00 0.39 C ATOM 18 O HIS A 2 -1.304 2.862 -4.936 1.00 0.36 O ATOM 19 CB HIS A 2 -4.051 2.137 -5.124 1.00 0.71 C ATOM 20 CG HIS A 2 -3.543 0.827 -5.675 1.00 0.81 C ATOM 21 ND1 HIS A 2 -3.420 0.521 -7.012 1.00 0.77 N ATOM 22 CD2 HIS A 2 -3.083 -0.247 -4.959 1.00 1.06 C ATOM 23 CE1 HIS A 2 -2.897 -0.715 -7.097 1.00 0.93 C ATOM 24 NE2 HIS A 2 -2.676 -1.222 -5.873 1.00 1.13 N ATOM 0 H HIS A 2 -2.947 4.593 -3.592 1.00 0.59 H new ATOM 0 HA HIS A 2 -3.756 1.885 -3.039 1.00 0.59 H new ATOM 0 HB2 HIS A 2 -5.127 2.059 -4.971 1.00 0.71 H new ATOM 0 HB3 HIS A 2 -3.891 2.916 -5.869 1.00 0.71 H new ATOM 0 HD1 HIS A 2 -3.678 1.122 -7.795 1.00 0.77 H new ATOM 0 HD2 HIS A 2 -3.042 -0.326 -3.883 1.00 1.06 H new ATOM 0 HE1 HIS A 2 -2.684 -1.229 -8.022 1.00 0.93 H new ATOM 32 N TRP A 3 -1.218 2.231 -2.789 1.00 0.32 N ATOM 33 CA TRP A 3 0.225 2.263 -2.708 1.00 0.31 C ATOM 34 C TRP A 3 0.654 1.378 -1.552 1.00 0.34 C ATOM 35 O TRP A 3 -0.182 0.836 -0.829 1.00 0.35 O ATOM 36 CB TRP A 3 0.687 3.729 -2.606 1.00 0.26 C ATOM 37 CG TRP A 3 1.552 4.154 -1.459 1.00 0.33 C ATOM 38 CD1 TRP A 3 1.101 4.654 -0.289 1.00 0.34 C ATOM 39 CD2 TRP A 3 3.007 4.136 -1.349 1.00 0.50 C ATOM 40 NE1 TRP A 3 2.173 4.987 0.514 1.00 0.47 N ATOM 41 CE2 TRP A 3 3.375 4.687 -0.090 1.00 0.55 C ATOM 42 CE3 TRP A 3 4.046 3.669 -2.178 1.00 0.65 C ATOM 43 CZ2 TRP A 3 4.712 4.785 0.324 1.00 0.70 C ATOM 44 CZ3 TRP A 3 5.391 3.749 -1.771 1.00 0.81 C ATOM 45 CH2 TRP A 3 5.725 4.307 -0.524 1.00 0.81 C ATOM 0 H TRP A 3 -1.676 1.952 -1.921 1.00 0.32 H new ATOM 0 HA TRP A 3 0.706 1.862 -3.601 1.00 0.31 H new ATOM 0 HB2 TRP A 3 1.223 3.967 -3.525 1.00 0.26 H new ATOM 0 HB3 TRP A 3 -0.207 4.352 -2.589 1.00 0.26 H new ATOM 0 HD1 TRP A 3 0.061 4.775 -0.022 1.00 0.34 H new ATOM 0 HE1 TRP A 3 2.086 5.404 1.441 1.00 0.47 H new ATOM 0 HE3 TRP A 3 3.807 3.243 -3.141 1.00 0.65 H new ATOM 0 HZ2 TRP A 3 4.959 5.221 1.281 1.00 0.70 H new ATOM 0 HZ3 TRP A 3 6.171 3.380 -2.420 1.00 0.81 H new ATOM 0 HH2 TRP A 3 6.759 4.368 -0.219 1.00 0.81 H new ATOM 56 N SER A 4 1.964 1.214 -1.417 1.00 0.42 N ATOM 57 CA SER A 4 2.595 0.569 -0.287 1.00 0.42 C ATOM 58 C SER A 4 2.439 1.460 0.935 1.00 0.29 C ATOM 59 O SER A 4 3.352 2.180 1.322 1.00 0.34 O ATOM 60 CB SER A 4 4.070 0.290 -0.621 1.00 0.59 C ATOM 61 OG SER A 4 4.500 -0.924 -0.043 1.00 1.47 O ATOM 0 H SER A 4 2.632 1.539 -2.116 1.00 0.42 H new ATOM 0 HA SER A 4 2.122 -0.388 -0.068 1.00 0.42 H new ATOM 0 HB2 SER A 4 4.200 0.248 -1.702 1.00 0.59 H new ATOM 0 HB3 SER A 4 4.690 1.109 -0.257 1.00 0.59 H new ATOM 0 HG SER A 4 5.440 -1.080 -0.271 1.00 1.47 H new ATOM 67 N TYR A 5 1.242 1.428 1.513 1.00 0.24 N ATOM 68 CA TYR A 5 0.874 2.201 2.675 1.00 0.26 C ATOM 69 C TYR A 5 1.595 1.610 3.896 1.00 0.23 C ATOM 70 O TYR A 5 2.714 1.114 3.798 1.00 0.21 O ATOM 71 CB TYR A 5 -0.659 2.193 2.764 1.00 0.42 C ATOM 72 CG TYR A 5 -1.244 3.266 3.666 1.00 0.53 C ATOM 73 CD1 TYR A 5 -0.911 4.618 3.451 1.00 2.30 C ATOM 74 CD2 TYR A 5 -2.096 2.918 4.732 1.00 1.77 C ATOM 75 CE1 TYR A 5 -1.396 5.618 4.311 1.00 2.41 C ATOM 76 CE2 TYR A 5 -2.585 3.913 5.597 1.00 1.78 C ATOM 77 CZ TYR A 5 -2.230 5.266 5.398 1.00 0.88 C ATOM 78 OH TYR A 5 -2.694 6.217 6.256 1.00 1.08 O ATOM 0 H TYR A 5 0.483 0.841 1.167 1.00 0.24 H new ATOM 0 HA TYR A 5 1.183 3.245 2.621 1.00 0.26 H new ATOM 0 HB2 TYR A 5 -1.069 2.316 1.762 1.00 0.42 H new ATOM 0 HB3 TYR A 5 -0.984 1.217 3.124 1.00 0.42 H new ATOM 0 HD1 TYR A 5 -0.278 4.888 2.619 1.00 2.30 H new ATOM 0 HD2 TYR A 5 -2.374 1.886 4.885 1.00 1.77 H new ATOM 0 HE1 TYR A 5 -1.133 6.652 4.143 1.00 2.41 H new ATOM 0 HE2 TYR A 5 -3.234 3.642 6.416 1.00 1.78 H new ATOM 0 HH TYR A 5 -3.253 5.795 6.941 1.00 1.08 H new ATOM 88 N GLY A 6 0.960 1.585 5.062 1.00 0.32 N ATOM 89 CA GLY A 6 1.527 0.915 6.229 1.00 0.30 C ATOM 90 C GLY A 6 1.363 -0.609 6.164 1.00 0.34 C ATOM 91 O GLY A 6 1.000 -1.219 7.164 1.00 0.71 O ATOM 0 H GLY A 6 0.052 2.021 5.226 1.00 0.32 H new ATOM 0 HA2 GLY A 6 2.586 1.161 6.307 1.00 0.30 H new ATOM 0 HA3 GLY A 6 1.045 1.292 7.131 1.00 0.30 H new ATOM 95 N LEU A 7 1.600 -1.227 5.001 1.00 0.25 N ATOM 96 CA LEU A 7 1.539 -2.659 4.769 1.00 0.33 C ATOM 97 C LEU A 7 2.206 -2.945 3.420 1.00 0.37 C ATOM 98 O LEU A 7 3.007 -2.149 2.931 1.00 0.61 O ATOM 99 CB LEU A 7 0.084 -3.169 4.841 1.00 0.54 C ATOM 100 CG LEU A 7 -0.860 -2.569 3.782 1.00 0.66 C ATOM 101 CD1 LEU A 7 -1.820 -3.654 3.286 1.00 0.89 C ATOM 102 CD2 LEU A 7 -1.696 -1.433 4.380 1.00 0.80 C ATOM 0 H LEU A 7 1.851 -0.708 4.160 1.00 0.25 H new ATOM 0 HA LEU A 7 2.076 -3.201 5.548 1.00 0.33 H new ATOM 0 HB2 LEU A 7 0.087 -4.254 4.733 1.00 0.54 H new ATOM 0 HB3 LEU A 7 -0.316 -2.949 5.831 1.00 0.54 H new ATOM 0 HG LEU A 7 -0.253 -2.182 2.964 1.00 0.66 H new ATOM 0 HD11 LEU A 7 -2.490 -3.232 2.536 1.00 0.89 H new ATOM 0 HD12 LEU A 7 -1.249 -4.471 2.844 1.00 0.89 H new ATOM 0 HD13 LEU A 7 -2.406 -4.032 4.124 1.00 0.89 H new ATOM 0 HD21 LEU A 7 -2.355 -1.024 3.614 1.00 0.80 H new ATOM 0 HD22 LEU A 7 -2.294 -1.817 5.206 1.00 0.80 H new ATOM 0 HD23 LEU A 7 -1.034 -0.648 4.746 1.00 0.80 H new ATOM 114 N ARG A 8 1.897 -4.092 2.817 1.00 0.39 N ATOM 115 CA ARG A 8 2.455 -4.471 1.532 1.00 0.51 C ATOM 116 C ARG A 8 1.922 -3.542 0.451 1.00 0.45 C ATOM 117 O ARG A 8 0.813 -3.021 0.581 1.00 0.40 O ATOM 118 CB ARG A 8 2.108 -5.931 1.196 1.00 0.66 C ATOM 119 CG ARG A 8 0.618 -6.253 1.391 1.00 0.85 C ATOM 120 CD ARG A 8 0.212 -7.510 0.620 1.00 1.58 C ATOM 121 NE ARG A 8 -0.190 -7.191 -0.758 1.00 1.80 N ATOM 122 CZ ARG A 8 -0.737 -8.067 -1.608 1.00 2.53 C ATOM 123 NH1 ARG A 8 -0.707 -9.370 -1.331 1.00 2.77 N ATOM 124 NH2 ARG A 8 -1.324 -7.635 -2.722 1.00 3.37 N ATOM 0 H ARG A 8 1.254 -4.779 3.209 1.00 0.39 H new ATOM 0 HA ARG A 8 3.540 -4.383 1.581 1.00 0.51 H new ATOM 0 HB2 ARG A 8 2.386 -6.136 0.162 1.00 0.66 H new ATOM 0 HB3 ARG A 8 2.703 -6.594 1.824 1.00 0.66 H new ATOM 0 HG2 ARG A 8 0.410 -6.392 2.452 1.00 0.85 H new ATOM 0 HG3 ARG A 8 0.015 -5.409 1.056 1.00 0.85 H new ATOM 0 HD2 ARG A 8 1.045 -8.213 0.604 1.00 1.58 H new ATOM 0 HD3 ARG A 8 -0.612 -8.004 1.135 1.00 1.58 H new ATOM 0 HE ARG A 8 -0.042 -6.237 -1.088 1.00 1.80 H new ATOM 0 HH11 ARG A 8 -0.267 -9.699 -0.471 1.00 2.77 H new ATOM 0 HH12 ARG A 8 -1.124 -10.039 -1.979 1.00 2.77 H new ATOM 0 HH21 ARG A 8 -1.356 -6.636 -2.927 1.00 3.37 H new ATOM 0 HH22 ARG A 8 -1.741 -8.303 -3.370 1.00 3.37 H new ATOM 138 N PRO A 9 2.654 -3.386 -0.655 1.00 0.53 N ATOM 139 CA PRO A 9 2.094 -2.740 -1.810 1.00 0.61 C ATOM 140 C PRO A 9 0.931 -3.565 -2.345 1.00 0.80 C ATOM 141 O PRO A 9 0.866 -4.788 -2.196 1.00 1.91 O ATOM 142 CB PRO A 9 3.220 -2.585 -2.830 1.00 0.72 C ATOM 143 CG PRO A 9 4.363 -3.465 -2.324 1.00 0.71 C ATOM 144 CD PRO A 9 3.989 -3.895 -0.904 1.00 0.63 C ATOM 0 HA PRO A 9 1.692 -1.755 -1.572 1.00 0.61 H new ATOM 0 HB2 PRO A 9 2.895 -2.898 -3.822 1.00 0.72 H new ATOM 0 HB3 PRO A 9 3.534 -1.544 -2.911 1.00 0.72 H new ATOM 0 HG2 PRO A 9 4.498 -4.333 -2.969 1.00 0.71 H new ATOM 0 HG3 PRO A 9 5.305 -2.916 -2.327 1.00 0.71 H new ATOM 0 HD2 PRO A 9 4.014 -4.981 -0.809 1.00 0.63 H new ATOM 0 HD3 PRO A 9 4.698 -3.495 -0.179 1.00 0.63 H new ATOM 152 N GLY A 10 -0.002 -2.862 -2.973 1.00 0.89 N ATOM 153 CA GLY A 10 -1.135 -3.485 -3.625 1.00 1.02 C ATOM 154 C GLY A 10 -2.154 -3.850 -2.563 1.00 1.27 C ATOM 155 O GLY A 10 -2.522 -5.015 -2.434 1.00 1.82 O ATOM 0 H GLY A 10 0.010 -1.844 -3.042 1.00 0.89 H new ATOM 0 HA2 GLY A 10 -1.574 -2.805 -4.355 1.00 1.02 H new ATOM 0 HA3 GLY A 10 -0.818 -4.375 -4.169 1.00 1.02 H new HETATM 159 N NH2 A 11 -2.572 -2.860 -1.777 1.00 1.28 N TER 162 NH2 A 11