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= -0.491 X(o=-0.49,f=-0.071) 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 -6.596 5.255 -3.686 1.00 1.25 N HETATM 2 CA PCA A 1 -5.287 5.000 -3.115 1.00 0.60 C HETATM 3 CB PCA A 1 -5.441 5.241 -1.604 1.00 1.49 C HETATM 4 CG PCA A 1 -6.956 5.262 -1.376 1.00 2.04 C HETATM 5 CD PCA A 1 -7.535 5.435 -2.767 1.00 1.81 C HETATM 6 OE PCA A 1 -8.712 5.697 -2.990 1.00 2.69 O HETATM 7 C PCA A 1 -4.839 3.572 -3.424 1.00 0.56 C HETATM 8 O PCA A 1 -5.650 2.651 -3.452 1.00 0.68 O HETATM 0 H2 PCA A 1 -6.886 6.229 -3.467 1.00 1.25 H new HETATM 0 HA PCA A 1 -4.520 5.651 -3.533 1.00 0.60 H new HETATM 0 HB2 PCA A 1 -4.963 4.451 -1.025 1.00 1.49 H new HETATM 0 HB3 PCA A 1 -4.980 6.182 -1.302 1.00 1.49 H new HETATM 0 HG2 PCA A 1 -7.302 4.339 -0.912 1.00 2.04 H new HETATM 0 HG3 PCA A 1 -7.249 6.080 -0.717 1.00 2.04 H new ATOM 15 N HIS A 2 -3.539 3.393 -3.654 1.00 0.42 N ATOM 16 CA HIS A 2 -2.933 2.120 -4.006 1.00 0.44 C ATOM 17 C HIS A 2 -1.438 2.375 -3.963 1.00 0.33 C ATOM 18 O HIS A 2 -0.840 2.832 -4.932 1.00 0.34 O ATOM 19 CB HIS A 2 -3.393 1.659 -5.401 1.00 0.55 C ATOM 20 CG HIS A 2 -2.632 0.488 -5.982 1.00 0.64 C ATOM 21 ND1 HIS A 2 -2.581 0.162 -7.319 1.00 0.74 N ATOM 22 CD2 HIS A 2 -1.855 -0.420 -5.310 1.00 0.71 C ATOM 23 CE1 HIS A 2 -1.786 -0.915 -7.446 1.00 0.84 C ATOM 24 NE2 HIS A 2 -1.326 -1.308 -6.248 1.00 0.83 N ATOM 0 H HIS A 2 -2.863 4.155 -3.598 1.00 0.42 H new ATOM 0 HA HIS A 2 -3.222 1.321 -3.324 1.00 0.44 H new ATOM 0 HB2 HIS A 2 -4.449 1.393 -5.347 1.00 0.55 H new ATOM 0 HB3 HIS A 2 -3.311 2.501 -6.088 1.00 0.55 H new ATOM 0 HD2 HIS A 2 -1.683 -0.444 -4.244 1.00 0.71 H new ATOM 0 HE1 HIS A 2 -1.550 -1.397 -8.383 1.00 0.84 H new ATOM 0 HE2 HIS A 2 -0.711 -2.100 -6.060 1.00 0.83 H new ATOM 32 N TRP A 3 -0.842 2.146 -2.800 1.00 0.26 N ATOM 33 CA TRP A 3 0.564 2.384 -2.583 1.00 0.24 C ATOM 34 C TRP A 3 1.012 1.476 -1.454 1.00 0.24 C ATOM 35 O TRP A 3 0.197 0.791 -0.833 1.00 0.26 O ATOM 36 CB TRP A 3 0.789 3.887 -2.333 1.00 0.21 C ATOM 37 CG TRP A 3 1.489 4.318 -1.080 1.00 0.26 C ATOM 38 CD1 TRP A 3 0.882 4.627 0.086 1.00 0.28 C ATOM 39 CD2 TRP A 3 2.917 4.497 -0.845 1.00 0.39 C ATOM 40 NE1 TRP A 3 1.828 5.031 1.005 1.00 0.38 N ATOM 41 CE2 TRP A 3 3.104 4.968 0.486 1.00 0.44 C ATOM 42 CE3 TRP A 3 4.073 4.270 -1.617 1.00 0.51 C ATOM 43 CZ2 TRP A 3 4.375 5.223 1.019 1.00 0.57 C ATOM 44 CZ3 TRP A 3 5.357 4.516 -1.093 1.00 0.65 C ATOM 45 CH2 TRP A 3 5.508 4.992 0.222 1.00 0.67 C ATOM 0 H TRP A 3 -1.331 1.787 -1.980 1.00 0.26 H new ATOM 0 HA TRP A 3 1.176 2.140 -3.451 1.00 0.24 H new ATOM 0 HB2 TRP A 3 1.355 4.280 -3.178 1.00 0.21 H new ATOM 0 HB3 TRP A 3 -0.187 4.373 -2.349 1.00 0.21 H new ATOM 0 HD1 TRP A 3 -0.180 4.567 0.271 1.00 0.28 H new ATOM 0 HE1 TRP A 3 1.610 5.339 1.953 1.00 0.38 H new ATOM 0 HE3 TRP A 3 3.973 3.901 -2.627 1.00 0.51 H new ATOM 0 HZ2 TRP A 3 4.482 5.592 2.028 1.00 0.57 H new ATOM 0 HZ3 TRP A 3 6.230 4.338 -1.704 1.00 0.65 H new ATOM 0 HH2 TRP A 3 6.495 5.180 0.619 1.00 0.67 H new ATOM 56 N SER A 4 2.321 1.456 -1.240 1.00 0.28 N ATOM 57 CA SER A 4 2.972 0.798 -0.126 1.00 0.31 C ATOM 58 C SER A 4 2.630 1.547 1.149 1.00 0.21 C ATOM 59 O SER A 4 3.440 2.315 1.657 1.00 0.25 O ATOM 60 CB SER A 4 4.489 0.753 -0.350 1.00 0.45 C ATOM 61 OG SER A 4 5.128 0.080 0.711 1.00 1.62 O ATOM 0 H SER A 4 2.981 1.918 -1.866 1.00 0.28 H new ATOM 0 HA SER A 4 2.620 -0.230 -0.042 1.00 0.31 H new ATOM 0 HB2 SER A 4 4.708 0.249 -1.292 1.00 0.45 H new ATOM 0 HB3 SER A 4 4.880 1.767 -0.432 1.00 0.45 H new ATOM 0 HG SER A 4 6.095 0.060 0.551 1.00 1.62 H new ATOM 67 N TYR A 5 1.417 1.315 1.636 1.00 0.20 N ATOM 68 CA TYR A 5 0.868 1.938 2.816 1.00 0.23 C ATOM 69 C TYR A 5 1.587 1.387 4.058 1.00 0.20 C ATOM 70 O TYR A 5 2.764 1.047 4.024 1.00 0.16 O ATOM 71 CB TYR A 5 -0.647 1.686 2.794 1.00 0.36 C ATOM 72 CG TYR A 5 -1.452 2.625 3.674 1.00 0.48 C ATOM 73 CD1 TYR A 5 -1.340 4.017 3.490 1.00 1.79 C ATOM 74 CD2 TYR A 5 -2.295 2.120 4.682 1.00 2.26 C ATOM 75 CE1 TYR A 5 -2.048 4.902 4.319 1.00 1.77 C ATOM 76 CE2 TYR A 5 -3.006 3.000 5.518 1.00 2.37 C ATOM 77 CZ TYR A 5 -2.881 4.399 5.340 1.00 0.78 C ATOM 78 OH TYR A 5 -3.559 5.270 6.139 1.00 0.92 O ATOM 0 H TYR A 5 0.770 0.661 1.196 1.00 0.20 H new ATOM 0 HA TYR A 5 1.024 3.016 2.843 1.00 0.23 H new ATOM 0 HB2 TYR A 5 -1.003 1.775 1.768 1.00 0.36 H new ATOM 0 HB3 TYR A 5 -0.837 0.660 3.109 1.00 0.36 H new ATOM 0 HD1 TYR A 5 -0.706 4.406 2.707 1.00 1.79 H new ATOM 0 HD2 TYR A 5 -2.396 1.053 4.814 1.00 2.26 H new ATOM 0 HE1 TYR A 5 -1.955 5.968 4.175 1.00 1.77 H new ATOM 0 HE2 TYR A 5 -3.646 2.609 6.295 1.00 2.37 H new ATOM 0 HH TYR A 5 -4.090 4.769 6.793 1.00 0.92 H new ATOM 88 N GLY A 6 0.873 1.191 5.161 1.00 0.29 N ATOM 89 CA GLY A 6 1.433 0.527 6.335 1.00 0.26 C ATOM 90 C GLY A 6 1.577 -0.988 6.151 1.00 0.28 C ATOM 91 O GLY A 6 1.715 -1.710 7.133 1.00 0.53 O ATOM 0 H GLY A 6 -0.098 1.483 5.268 1.00 0.29 H new ATOM 0 HA2 GLY A 6 2.410 0.956 6.557 1.00 0.26 H new ATOM 0 HA3 GLY A 6 0.795 0.724 7.197 1.00 0.26 H new ATOM 95 N LEU A 7 1.522 -1.487 4.912 1.00 0.23 N ATOM 96 CA LEU A 7 1.725 -2.873 4.545 1.00 0.31 C ATOM 97 C LEU A 7 2.124 -2.892 3.065 1.00 0.26 C ATOM 98 O LEU A 7 2.504 -1.864 2.505 1.00 0.33 O ATOM 99 CB LEU A 7 0.461 -3.706 4.848 1.00 0.53 C ATOM 100 CG LEU A 7 -0.768 -3.337 3.994 1.00 0.62 C ATOM 101 CD1 LEU A 7 -1.576 -4.599 3.671 1.00 0.83 C ATOM 102 CD2 LEU A 7 -1.694 -2.360 4.724 1.00 0.72 C ATOM 0 H LEU A 7 1.324 -0.897 4.104 1.00 0.23 H new ATOM 0 HA LEU A 7 2.520 -3.334 5.132 1.00 0.31 H new ATOM 0 HB2 LEU A 7 0.691 -4.760 4.695 1.00 0.53 H new ATOM 0 HB3 LEU A 7 0.206 -3.585 5.901 1.00 0.53 H new ATOM 0 HG LEU A 7 -0.397 -2.866 3.084 1.00 0.62 H new ATOM 0 HD11 LEU A 7 -2.443 -4.331 3.067 1.00 0.83 H new ATOM 0 HD12 LEU A 7 -0.951 -5.300 3.117 1.00 0.83 H new ATOM 0 HD13 LEU A 7 -1.909 -5.065 4.598 1.00 0.83 H new ATOM 0 HD21 LEU A 7 -2.548 -2.125 4.089 1.00 0.72 H new ATOM 0 HD22 LEU A 7 -2.045 -2.815 5.650 1.00 0.72 H new ATOM 0 HD23 LEU A 7 -1.149 -1.444 4.953 1.00 0.72 H new ATOM 114 N ARG A 8 2.028 -4.058 2.430 1.00 0.34 N ATOM 115 CA ARG A 8 2.395 -4.266 1.034 1.00 0.40 C ATOM 116 C ARG A 8 1.754 -3.234 0.105 1.00 0.31 C ATOM 117 O ARG A 8 0.636 -2.781 0.362 1.00 0.27 O ATOM 118 CB ARG A 8 1.994 -5.690 0.609 1.00 0.54 C ATOM 119 CG ARG A 8 0.486 -5.941 0.802 1.00 0.81 C ATOM 120 CD ARG A 8 -0.230 -6.332 -0.494 1.00 1.35 C ATOM 121 NE ARG A 8 -1.682 -6.132 -0.366 1.00 1.11 N ATOM 122 CZ ARG A 8 -2.553 -6.907 0.286 1.00 1.58 C ATOM 123 NH1 ARG A 8 -2.152 -8.040 0.868 1.00 2.15 N ATOM 124 NH2 ARG A 8 -3.827 -6.525 0.351 1.00 2.05 N ATOM 0 H ARG A 8 1.684 -4.904 2.884 1.00 0.34 H new ATOM 0 HA ARG A 8 3.474 -4.141 0.949 1.00 0.40 H new ATOM 0 HB2 ARG A 8 2.257 -5.845 -0.437 1.00 0.54 H new ATOM 0 HB3 ARG A 8 2.561 -6.416 1.191 1.00 0.54 H new ATOM 0 HG2 ARG A 8 0.347 -6.732 1.539 1.00 0.81 H new ATOM 0 HG3 ARG A 8 0.023 -5.042 1.208 1.00 0.81 H new ATOM 0 HD2 ARG A 8 0.153 -5.735 -1.321 1.00 1.35 H new ATOM 0 HD3 ARG A 8 -0.021 -7.375 -0.730 1.00 1.35 H new ATOM 0 HE ARG A 8 -2.067 -5.308 -0.828 1.00 1.11 H new ATOM 0 HH11 ARG A 8 -1.173 -8.321 0.817 1.00 2.15 H new ATOM 0 HH12 ARG A 8 -2.825 -8.625 1.363 1.00 2.15 H new ATOM 0 HH21 ARG A 8 -4.122 -5.655 -0.092 1.00 2.05 H new ATOM 0 HH22 ARG A 8 -4.508 -7.102 0.844 1.00 2.05 H new ATOM 138 N PRO A 9 2.402 -2.915 -1.024 1.00 0.38 N ATOM 139 CA PRO A 9 1.800 -2.079 -2.038 1.00 0.45 C ATOM 140 C PRO A 9 0.643 -2.832 -2.679 1.00 0.58 C ATOM 141 O PRO A 9 0.820 -3.639 -3.586 1.00 1.16 O ATOM 142 CB PRO A 9 2.913 -1.738 -3.027 1.00 0.54 C ATOM 143 CG PRO A 9 3.864 -2.928 -2.898 1.00 0.59 C ATOM 144 CD PRO A 9 3.727 -3.345 -1.431 1.00 0.50 C ATOM 0 HA PRO A 9 1.381 -1.155 -1.639 1.00 0.45 H new ATOM 0 HB2 PRO A 9 2.532 -1.634 -4.043 1.00 0.54 H new ATOM 0 HB3 PRO A 9 3.405 -0.799 -2.773 1.00 0.54 H new ATOM 0 HG2 PRO A 9 3.586 -3.738 -3.572 1.00 0.59 H new ATOM 0 HG3 PRO A 9 4.889 -2.649 -3.141 1.00 0.59 H new ATOM 0 HD2 PRO A 9 3.841 -4.423 -1.318 1.00 0.50 H new ATOM 0 HD3 PRO A 9 4.497 -2.877 -0.817 1.00 0.50 H new ATOM 152 N GLY A 10 -0.552 -2.579 -2.159 1.00 0.70 N ATOM 153 CA GLY A 10 -1.779 -3.202 -2.604 1.00 0.80 C ATOM 154 C GLY A 10 -2.846 -2.885 -1.573 1.00 0.94 C ATOM 155 O GLY A 10 -3.468 -3.797 -1.022 1.00 1.14 O ATOM 0 H GLY A 10 -0.691 -1.916 -1.396 1.00 0.70 H new ATOM 0 HA2 GLY A 10 -2.068 -2.824 -3.585 1.00 0.80 H new ATOM 0 HA3 GLY A 10 -1.649 -4.280 -2.703 1.00 0.80 H new HETATM 159 N NH2 A 11 -2.995 -1.592 -1.271 1.00 0.97 N TER 162 NH2 A 11