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= -0.1 (180deg=-0.1) USER MOD Single : A 2 HIS : no HE2:sc= -0.466 X(o=-0.47,f=-0.91) USER MOD Single : A 4 SER OG : rot -26:sc= 0.0447 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.599 6.367 -3.104 1.00 2.11 N HETATM 2 CA PCA A 1 -5.682 5.420 -2.886 1.00 0.71 C HETATM 3 CB PCA A 1 -6.811 5.868 -3.839 1.00 2.75 C HETATM 4 CG PCA A 1 -6.130 6.836 -4.812 1.00 3.74 C HETATM 5 CD PCA A 1 -4.834 7.195 -4.115 1.00 3.22 C HETATM 6 OE PCA A 1 -4.111 8.128 -4.452 1.00 4.94 O HETATM 7 C PCA A 1 -5.265 3.967 -3.138 1.00 0.65 C HETATM 8 O PCA A 1 -6.100 3.073 -3.045 1.00 0.74 O HETATM 0 H2 PCA A 1 -4.939 7.332 -2.919 1.00 2.11 H new HETATM 0 HA PCA A 1 -6.001 5.428 -1.844 1.00 0.71 H new HETATM 0 HB2 PCA A 1 -7.247 5.019 -4.364 1.00 2.75 H new HETATM 0 HB3 PCA A 1 -7.620 6.356 -3.295 1.00 2.75 H new HETATM 0 HG2 PCA A 1 -5.948 6.369 -5.780 1.00 3.74 H new HETATM 0 HG3 PCA A 1 -6.744 7.718 -4.995 1.00 3.74 H new ATOM 15 N HIS A 2 -3.993 3.715 -3.460 1.00 0.54 N ATOM 16 CA HIS A 2 -3.504 2.388 -3.799 1.00 0.56 C ATOM 17 C HIS A 2 -1.988 2.506 -3.879 1.00 0.46 C ATOM 18 O HIS A 2 -1.435 2.856 -4.916 1.00 0.46 O ATOM 19 CB HIS A 2 -4.105 1.906 -5.134 1.00 0.65 C ATOM 20 CG HIS A 2 -3.507 0.631 -5.686 1.00 0.74 C ATOM 21 ND1 HIS A 2 -3.574 0.218 -6.998 1.00 0.80 N ATOM 22 CD2 HIS A 2 -2.790 -0.312 -4.997 1.00 0.82 C ATOM 23 CE1 HIS A 2 -2.903 -0.944 -7.092 1.00 0.92 C ATOM 24 NE2 HIS A 2 -2.411 -1.310 -5.896 1.00 0.93 N ATOM 0 H HIS A 2 -3.273 4.437 -3.491 1.00 0.54 H new ATOM 0 HA HIS A 2 -3.798 1.650 -3.052 1.00 0.56 H new ATOM 0 HB2 HIS A 2 -5.176 1.757 -4.999 1.00 0.65 H new ATOM 0 HB3 HIS A 2 -3.984 2.696 -5.875 1.00 0.65 H new ATOM 0 HD1 HIS A 2 -4.046 0.705 -7.760 1.00 0.80 H new ATOM 0 HD2 HIS A 2 -2.559 -0.287 -3.942 1.00 0.82 H new ATOM 0 HE1 HIS A 2 -2.777 -1.507 -8.005 1.00 0.92 H new ATOM 32 N TRP A 3 -1.313 2.266 -2.760 1.00 0.40 N ATOM 33 CA TRP A 3 0.128 2.367 -2.678 1.00 0.37 C ATOM 34 C TRP A 3 0.611 1.456 -1.559 1.00 0.36 C ATOM 35 O TRP A 3 -0.200 0.816 -0.886 1.00 0.37 O ATOM 36 CB TRP A 3 0.511 3.851 -2.527 1.00 0.29 C ATOM 37 CG TRP A 3 1.325 4.285 -1.351 1.00 0.28 C ATOM 38 CD1 TRP A 3 0.839 4.728 -0.173 1.00 0.27 C ATOM 39 CD2 TRP A 3 2.774 4.316 -1.219 1.00 0.39 C ATOM 40 NE1 TRP A 3 1.887 5.062 0.662 1.00 0.33 N ATOM 41 CE2 TRP A 3 3.108 4.818 0.068 1.00 0.40 C ATOM 42 CE3 TRP A 3 3.830 3.911 -2.055 1.00 0.52 C ATOM 43 CZ2 TRP A 3 4.437 4.917 0.507 1.00 0.52 C ATOM 44 CZ3 TRP A 3 5.167 3.993 -1.625 1.00 0.64 C ATOM 45 CH2 TRP A 3 5.471 4.493 -0.346 1.00 0.64 C ATOM 0 H TRP A 3 -1.758 1.995 -1.883 1.00 0.40 H new ATOM 0 HA TRP A 3 0.629 2.023 -3.583 1.00 0.37 H new ATOM 0 HB2 TRP A 3 1.055 4.141 -3.426 1.00 0.29 H new ATOM 0 HB3 TRP A 3 -0.414 4.427 -2.515 1.00 0.29 H new ATOM 0 HD1 TRP A 3 -0.208 4.809 0.078 1.00 0.27 H new ATOM 0 HE1 TRP A 3 1.772 5.442 1.602 1.00 0.33 H new ATOM 0 HE3 TRP A 3 3.611 3.531 -3.042 1.00 0.52 H new ATOM 0 HZ2 TRP A 3 4.662 5.313 1.486 1.00 0.52 H new ATOM 0 HZ3 TRP A 3 5.963 3.671 -2.280 1.00 0.64 H new ATOM 0 HH2 TRP A 3 6.499 4.551 -0.019 1.00 0.64 H new ATOM 56 N SER A 4 1.927 1.369 -1.386 1.00 0.39 N ATOM 57 CA SER A 4 2.515 0.686 -0.253 1.00 0.44 C ATOM 58 C SER A 4 2.296 1.535 0.985 1.00 0.35 C ATOM 59 O SER A 4 3.164 2.296 1.396 1.00 0.35 O ATOM 60 CB SER A 4 4.007 0.411 -0.487 1.00 0.55 C ATOM 61 OG SER A 4 4.383 -0.785 0.169 1.00 1.47 O ATOM 0 H SER A 4 2.609 1.771 -2.029 1.00 0.39 H new ATOM 0 HA SER A 4 2.036 -0.284 -0.118 1.00 0.44 H new ATOM 0 HB2 SER A 4 4.208 0.329 -1.555 1.00 0.55 H new ATOM 0 HB3 SER A 4 4.603 1.244 -0.114 1.00 0.55 H new ATOM 0 HG SER A 4 3.779 -0.948 0.923 1.00 1.47 H new ATOM 67 N TYR A 5 1.103 1.414 1.554 1.00 0.33 N ATOM 68 CA TYR A 5 0.716 2.129 2.747 1.00 0.27 C ATOM 69 C TYR A 5 1.499 1.554 3.940 1.00 0.21 C ATOM 70 O TYR A 5 2.641 1.124 3.811 1.00 0.23 O ATOM 71 CB TYR A 5 -0.810 2.033 2.872 1.00 0.37 C ATOM 72 CG TYR A 5 -1.417 3.123 3.736 1.00 0.45 C ATOM 73 CD1 TYR A 5 -1.207 4.471 3.390 1.00 1.70 C ATOM 74 CD2 TYR A 5 -2.161 2.804 4.888 1.00 1.54 C ATOM 75 CE1 TYR A 5 -1.708 5.500 4.204 1.00 1.82 C ATOM 76 CE2 TYR A 5 -2.664 3.830 5.710 1.00 1.54 C ATOM 77 CZ TYR A 5 -2.431 5.184 5.372 1.00 0.76 C ATOM 78 OH TYR A 5 -2.896 6.194 6.161 1.00 0.97 O ATOM 0 H TYR A 5 0.371 0.805 1.188 1.00 0.33 H new ATOM 0 HA TYR A 5 0.964 3.190 2.712 1.00 0.27 H new ATOM 0 HB2 TYR A 5 -1.252 2.081 1.877 1.00 0.37 H new ATOM 0 HB3 TYR A 5 -1.072 1.061 3.290 1.00 0.37 H new ATOM 0 HD1 TYR A 5 -0.657 4.716 2.493 1.00 1.70 H new ATOM 0 HD2 TYR A 5 -2.346 1.771 5.141 1.00 1.54 H new ATOM 0 HE1 TYR A 5 -1.539 6.532 3.935 1.00 1.82 H new ATOM 0 HE2 TYR A 5 -3.227 3.584 6.598 1.00 1.54 H new ATOM 0 HH TYR A 5 -3.375 5.816 6.928 1.00 0.97 H new ATOM 88 N GLY A 6 0.890 1.469 5.115 1.00 0.24 N ATOM 89 CA GLY A 6 1.521 0.820 6.262 1.00 0.23 C ATOM 90 C GLY A 6 1.459 -0.709 6.176 1.00 0.25 C ATOM 91 O GLY A 6 1.159 -1.357 7.173 1.00 0.55 O ATOM 0 H GLY A 6 -0.041 1.841 5.302 1.00 0.24 H new ATOM 0 HA2 GLY A 6 2.562 1.135 6.327 1.00 0.23 H new ATOM 0 HA3 GLY A 6 1.030 1.150 7.178 1.00 0.23 H new ATOM 95 N LEU A 7 1.712 -1.292 4.998 1.00 0.28 N ATOM 96 CA LEU A 7 1.728 -2.715 4.722 1.00 0.30 C ATOM 97 C LEU A 7 2.323 -2.910 3.320 1.00 0.36 C ATOM 98 O LEU A 7 2.944 -2.006 2.756 1.00 0.45 O ATOM 99 CB LEU A 7 0.309 -3.312 4.849 1.00 0.44 C ATOM 100 CG LEU A 7 -0.687 -2.781 3.801 1.00 0.56 C ATOM 101 CD1 LEU A 7 -1.590 -3.915 3.309 1.00 0.75 C ATOM 102 CD2 LEU A 7 -1.577 -1.678 4.380 1.00 0.68 C ATOM 0 H LEU A 7 1.923 -0.739 4.167 1.00 0.28 H new ATOM 0 HA LEU A 7 2.343 -3.246 5.449 1.00 0.30 H new ATOM 0 HB2 LEU A 7 0.372 -4.396 4.759 1.00 0.44 H new ATOM 0 HB3 LEU A 7 -0.077 -3.097 5.845 1.00 0.44 H new ATOM 0 HG LEU A 7 -0.101 -2.373 2.977 1.00 0.56 H new ATOM 0 HD11 LEU A 7 -2.290 -3.528 2.569 1.00 0.75 H new ATOM 0 HD12 LEU A 7 -0.979 -4.696 2.857 1.00 0.75 H new ATOM 0 HD13 LEU A 7 -2.145 -4.330 4.151 1.00 0.75 H new ATOM 0 HD21 LEU A 7 -2.267 -1.327 3.613 1.00 0.68 H new ATOM 0 HD22 LEU A 7 -2.143 -2.073 5.224 1.00 0.68 H new ATOM 0 HD23 LEU A 7 -0.956 -0.848 4.716 1.00 0.68 H new ATOM 114 N ARG A 8 2.131 -4.098 2.751 1.00 0.41 N ATOM 115 CA ARG A 8 2.618 -4.425 1.417 1.00 0.50 C ATOM 116 C ARG A 8 2.011 -3.512 0.351 1.00 0.43 C ATOM 117 O ARG A 8 0.858 -3.095 0.477 1.00 0.42 O ATOM 118 CB ARG A 8 2.316 -5.894 1.073 1.00 0.68 C ATOM 119 CG ARG A 8 0.843 -6.265 1.319 1.00 0.87 C ATOM 120 CD ARG A 8 0.352 -7.384 0.391 1.00 1.48 C ATOM 121 NE ARG A 8 -0.637 -6.895 -0.587 1.00 1.36 N ATOM 122 CZ ARG A 8 -1.332 -7.686 -1.416 1.00 1.97 C ATOM 123 NH1 ARG A 8 -1.043 -8.985 -1.494 1.00 2.55 N ATOM 124 NH2 ARG A 8 -2.321 -7.190 -2.156 1.00 2.38 N ATOM 0 H ARG A 8 1.631 -4.862 3.206 1.00 0.41 H new ATOM 0 HA ARG A 8 3.697 -4.270 1.423 1.00 0.50 H new ATOM 0 HB2 ARG A 8 2.564 -6.078 0.028 1.00 0.68 H new ATOM 0 HB3 ARG A 8 2.956 -6.543 1.671 1.00 0.68 H new ATOM 0 HG2 ARG A 8 0.720 -6.578 2.356 1.00 0.87 H new ATOM 0 HG3 ARG A 8 0.221 -5.381 1.177 1.00 0.87 H new ATOM 0 HD2 ARG A 8 1.202 -7.816 -0.138 1.00 1.48 H new ATOM 0 HD3 ARG A 8 -0.091 -8.181 0.987 1.00 1.48 H new ATOM 0 HE ARG A 8 -0.803 -5.890 -0.636 1.00 1.36 H new ATOM 0 HH11 ARG A 8 -0.294 -9.376 -0.923 1.00 2.55 H new ATOM 0 HH12 ARG A 8 -1.571 -9.588 -2.125 1.00 2.55 H new ATOM 0 HH21 ARG A 8 -2.556 -6.199 -2.095 1.00 2.38 H new ATOM 0 HH22 ARG A 8 -2.844 -7.801 -2.784 1.00 2.38 H new ATOM 138 N PRO A 9 2.732 -3.271 -0.750 1.00 0.47 N ATOM 139 CA PRO A 9 2.157 -2.607 -1.896 1.00 0.53 C ATOM 140 C PRO A 9 1.091 -3.499 -2.520 1.00 0.76 C ATOM 141 O PRO A 9 1.388 -4.582 -3.018 1.00 1.49 O ATOM 142 CB PRO A 9 3.304 -2.324 -2.867 1.00 0.56 C ATOM 143 CG PRO A 9 4.481 -3.169 -2.379 1.00 0.65 C ATOM 144 CD PRO A 9 4.102 -3.681 -0.987 1.00 0.55 C ATOM 0 HA PRO A 9 1.669 -1.671 -1.623 1.00 0.53 H new ATOM 0 HB2 PRO A 9 3.028 -2.591 -3.887 1.00 0.56 H new ATOM 0 HB3 PRO A 9 3.559 -1.264 -2.873 1.00 0.56 H new ATOM 0 HG2 PRO A 9 4.671 -3.999 -3.059 1.00 0.65 H new ATOM 0 HG3 PRO A 9 5.394 -2.575 -2.338 1.00 0.65 H new ATOM 0 HD2 PRO A 9 4.196 -4.766 -0.935 1.00 0.55 H new ATOM 0 HD3 PRO A 9 4.766 -3.267 -0.228 1.00 0.55 H new ATOM 152 N GLY A 10 -0.155 -3.033 -2.495 1.00 0.61 N ATOM 153 CA GLY A 10 -1.247 -3.652 -3.226 1.00 0.77 C ATOM 154 C GLY A 10 -2.553 -3.468 -2.470 1.00 0.92 C ATOM 155 O GLY A 10 -3.254 -4.440 -2.208 1.00 1.18 O ATOM 0 H GLY A 10 -0.433 -2.209 -1.962 1.00 0.61 H new ATOM 0 HA2 GLY A 10 -1.327 -3.209 -4.219 1.00 0.77 H new ATOM 0 HA3 GLY A 10 -1.045 -4.714 -3.366 1.00 0.77 H new HETATM 159 N NH2 A 11 -2.869 -2.237 -2.078 1.00 0.93 N TER 162 NH2 A 11