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= -0.517 X(o=-0.52,f=-0.076) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0121 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.526 6.206 -3.472 1.00 1.27 N HETATM 2 CA PCA A 1 -5.261 5.742 -2.931 1.00 0.80 C HETATM 3 CB PCA A 1 -5.330 6.029 -1.420 1.00 1.61 C HETATM 4 CG PCA A 1 -6.809 6.328 -1.156 1.00 2.03 C HETATM 5 CD PCA A 1 -7.384 6.587 -2.534 1.00 1.74 C HETATM 6 OE PCA A 1 -8.491 7.075 -2.733 1.00 2.53 O HETATM 7 C PCA A 1 -5.053 4.256 -3.218 1.00 0.73 C HETATM 8 O PCA A 1 -6.005 3.482 -3.226 1.00 0.90 O HETATM 0 H2 PCA A 1 -6.643 7.218 -3.263 1.00 1.27 H new HETATM 0 HA PCA A 1 -4.412 6.250 -3.389 1.00 0.80 H new HETATM 0 HB2 PCA A 1 -4.987 5.174 -0.837 1.00 1.61 H new HETATM 0 HB3 PCA A 1 -4.699 6.875 -1.147 1.00 1.61 H new HETATM 0 HG2 PCA A 1 -7.305 5.489 -0.668 1.00 2.03 H new HETATM 0 HG3 PCA A 1 -6.931 7.193 -0.504 1.00 2.03 H new ATOM 15 N HIS A 2 -3.797 3.867 -3.447 1.00 0.54 N ATOM 16 CA HIS A 2 -3.382 2.509 -3.764 1.00 0.55 C ATOM 17 C HIS A 2 -1.863 2.571 -3.861 1.00 0.40 C ATOM 18 O HIS A 2 -1.308 2.883 -4.909 1.00 0.37 O ATOM 19 CB HIS A 2 -4.027 2.030 -5.079 1.00 0.65 C ATOM 20 CG HIS A 2 -3.444 0.769 -5.676 1.00 0.73 C ATOM 21 ND1 HIS A 2 -3.523 0.406 -7.002 1.00 0.79 N ATOM 22 CD2 HIS A 2 -2.736 -0.206 -5.026 1.00 0.79 C ATOM 23 CE1 HIS A 2 -2.866 -0.760 -7.143 1.00 0.89 C ATOM 24 NE2 HIS A 2 -2.373 -1.175 -5.964 1.00 0.90 N ATOM 0 H HIS A 2 -3.014 4.520 -3.414 1.00 0.54 H new ATOM 0 HA HIS A 2 -3.699 1.791 -3.007 1.00 0.55 H new ATOM 0 HB2 HIS A 2 -5.090 1.868 -4.902 1.00 0.65 H new ATOM 0 HB3 HIS A 2 -3.944 2.830 -5.815 1.00 0.65 H new ATOM 0 HD2 HIS A 2 -2.500 -0.223 -3.972 1.00 0.79 H new ATOM 0 HE1 HIS A 2 -2.751 -1.290 -8.077 1.00 0.89 H new ATOM 0 HE2 HIS A 2 -1.840 -2.027 -5.789 1.00 0.90 H new ATOM 32 N TRP A 3 -1.187 2.343 -2.740 1.00 0.34 N ATOM 33 CA TRP A 3 0.258 2.394 -2.661 1.00 0.27 C ATOM 34 C TRP A 3 0.701 1.489 -1.523 1.00 0.29 C ATOM 35 O TRP A 3 -0.132 0.917 -0.818 1.00 0.33 O ATOM 36 CB TRP A 3 0.705 3.862 -2.528 1.00 0.18 C ATOM 37 CG TRP A 3 1.537 4.270 -1.351 1.00 0.23 C ATOM 38 CD1 TRP A 3 1.063 4.721 -0.170 1.00 0.26 C ATOM 39 CD2 TRP A 3 2.987 4.247 -1.211 1.00 0.37 C ATOM 40 NE1 TRP A 3 2.118 5.017 0.670 1.00 0.36 N ATOM 41 CE2 TRP A 3 3.332 4.730 0.082 1.00 0.43 C ATOM 42 CE3 TRP A 3 4.036 3.804 -2.037 1.00 0.52 C ATOM 43 CZ2 TRP A 3 4.660 4.773 0.534 1.00 0.59 C ATOM 44 CZ3 TRP A 3 5.372 3.829 -1.594 1.00 0.69 C ATOM 45 CH2 TRP A 3 5.683 4.308 -0.309 1.00 0.72 C ATOM 0 H TRP A 3 -1.638 2.115 -1.854 1.00 0.34 H new ATOM 0 HA TRP A 3 0.740 2.021 -3.565 1.00 0.27 H new ATOM 0 HB2 TRP A 3 1.263 4.118 -3.429 1.00 0.18 H new ATOM 0 HB3 TRP A 3 -0.193 4.479 -2.524 1.00 0.18 H new ATOM 0 HD1 TRP A 3 0.018 4.833 0.080 1.00 0.26 H new ATOM 0 HE1 TRP A 3 2.013 5.401 1.609 1.00 0.36 H new ATOM 0 HE3 TRP A 3 3.812 3.438 -3.028 1.00 0.52 H new ATOM 0 HZ2 TRP A 3 4.892 5.158 1.516 1.00 0.59 H new ATOM 0 HZ3 TRP A 3 6.161 3.479 -2.243 1.00 0.69 H new ATOM 0 HH2 TRP A 3 6.708 4.318 0.030 1.00 0.72 H new ATOM 56 N SER A 4 2.013 1.341 -1.374 1.00 0.33 N ATOM 57 CA SER A 4 2.629 0.655 -0.258 1.00 0.37 C ATOM 58 C SER A 4 2.448 1.488 1.003 1.00 0.25 C ATOM 59 O SER A 4 3.337 2.221 1.422 1.00 0.27 O ATOM 60 CB SER A 4 4.111 0.393 -0.563 1.00 0.51 C ATOM 61 OG SER A 4 4.466 -0.908 -0.157 1.00 1.46 O ATOM 0 H SER A 4 2.689 1.706 -2.045 1.00 0.33 H new ATOM 0 HA SER A 4 2.151 -0.311 -0.098 1.00 0.37 H new ATOM 0 HB2 SER A 4 4.297 0.513 -1.630 1.00 0.51 H new ATOM 0 HB3 SER A 4 4.732 1.125 -0.047 1.00 0.51 H new ATOM 0 HG SER A 4 5.412 -1.066 -0.357 1.00 1.46 H new ATOM 67 N TYR A 5 1.252 1.407 1.575 1.00 0.22 N ATOM 68 CA TYR A 5 0.875 2.140 2.763 1.00 0.21 C ATOM 69 C TYR A 5 1.605 1.533 3.968 1.00 0.17 C ATOM 70 O TYR A 5 2.738 1.073 3.866 1.00 0.16 O ATOM 71 CB TYR A 5 -0.657 2.106 2.852 1.00 0.36 C ATOM 72 CG TYR A 5 -1.273 3.190 3.719 1.00 0.48 C ATOM 73 CD1 TYR A 5 -1.009 4.544 3.435 1.00 2.22 C ATOM 74 CD2 TYR A 5 -2.126 2.854 4.789 1.00 1.83 C ATOM 75 CE1 TYR A 5 -1.586 5.563 4.213 1.00 2.33 C ATOM 76 CE2 TYR A 5 -2.706 3.869 5.572 1.00 1.81 C ATOM 77 CZ TYR A 5 -2.443 5.227 5.286 1.00 0.77 C ATOM 78 OH TYR A 5 -3.030 6.199 6.039 1.00 0.92 O ATOM 0 H TYR A 5 0.505 0.814 1.212 1.00 0.22 H new ATOM 0 HA TYR A 5 1.172 3.189 2.738 1.00 0.21 H new ATOM 0 HB2 TYR A 5 -1.066 2.190 1.845 1.00 0.36 H new ATOM 0 HB3 TYR A 5 -0.962 1.134 3.240 1.00 0.36 H new ATOM 0 HD1 TYR A 5 -0.358 4.802 2.613 1.00 2.22 H new ATOM 0 HD2 TYR A 5 -2.335 1.817 5.008 1.00 1.83 H new ATOM 0 HE1 TYR A 5 -1.375 6.599 3.992 1.00 2.33 H new ATOM 0 HE2 TYR A 5 -3.355 3.609 6.395 1.00 1.81 H new ATOM 0 HH TYR A 5 -3.587 5.785 6.731 1.00 0.92 H new ATOM 88 N GLY A 6 0.966 1.462 5.129 1.00 0.24 N ATOM 89 CA GLY A 6 1.559 0.792 6.286 1.00 0.23 C ATOM 90 C GLY A 6 1.458 -0.736 6.199 1.00 0.25 C ATOM 91 O GLY A 6 1.132 -1.374 7.196 1.00 0.57 O ATOM 0 H GLY A 6 0.041 1.857 5.297 1.00 0.24 H new ATOM 0 HA2 GLY A 6 2.607 1.079 6.369 1.00 0.23 H new ATOM 0 HA3 GLY A 6 1.062 1.134 7.194 1.00 0.23 H new ATOM 95 N LEU A 7 1.703 -1.330 5.024 1.00 0.28 N ATOM 96 CA LEU A 7 1.673 -2.757 4.758 1.00 0.30 C ATOM 97 C LEU A 7 2.280 -2.979 3.368 1.00 0.37 C ATOM 98 O LEU A 7 3.019 -2.137 2.866 1.00 0.58 O ATOM 99 CB LEU A 7 0.237 -3.305 4.876 1.00 0.44 C ATOM 100 CG LEU A 7 -0.740 -2.727 3.835 1.00 0.57 C ATOM 101 CD1 LEU A 7 -1.698 -3.824 3.363 1.00 0.77 C ATOM 102 CD2 LEU A 7 -1.567 -1.579 4.418 1.00 0.72 C ATOM 0 H LEU A 7 1.940 -0.789 4.193 1.00 0.28 H new ATOM 0 HA LEU A 7 2.259 -3.306 5.495 1.00 0.30 H new ATOM 0 HB2 LEU A 7 0.263 -4.390 4.772 1.00 0.44 H new ATOM 0 HB3 LEU A 7 -0.143 -3.089 5.875 1.00 0.44 H new ATOM 0 HG LEU A 7 -0.148 -2.347 3.002 1.00 0.57 H new ATOM 0 HD11 LEU A 7 -2.388 -3.412 2.627 1.00 0.77 H new ATOM 0 HD12 LEU A 7 -1.128 -4.636 2.912 1.00 0.77 H new ATOM 0 HD13 LEU A 7 -2.261 -4.206 4.214 1.00 0.77 H new ATOM 0 HD21 LEU A 7 -2.245 -1.196 3.656 1.00 0.72 H new ATOM 0 HD22 LEU A 7 -2.145 -1.942 5.268 1.00 0.72 H new ATOM 0 HD23 LEU A 7 -0.901 -0.781 4.746 1.00 0.72 H new ATOM 114 N ARG A 8 1.983 -4.115 2.742 1.00 0.35 N ATOM 115 CA ARG A 8 2.500 -4.449 1.420 1.00 0.45 C ATOM 116 C ARG A 8 1.970 -3.496 0.342 1.00 0.40 C ATOM 117 O ARG A 8 0.859 -2.976 0.466 1.00 0.36 O ATOM 118 CB ARG A 8 2.143 -5.907 1.078 1.00 0.60 C ATOM 119 CG ARG A 8 0.623 -6.155 1.135 1.00 0.77 C ATOM 120 CD ARG A 8 0.125 -7.111 0.043 1.00 1.26 C ATOM 121 NE ARG A 8 -1.250 -6.773 -0.366 1.00 1.07 N ATOM 122 CZ ARG A 8 -2.375 -7.057 0.303 1.00 1.54 C ATOM 123 NH1 ARG A 8 -2.329 -7.754 1.438 1.00 2.56 N ATOM 124 NH2 ARG A 8 -3.550 -6.638 -0.165 1.00 1.73 N ATOM 0 H ARG A 8 1.375 -4.831 3.140 1.00 0.35 H new ATOM 0 HA ARG A 8 3.584 -4.337 1.442 1.00 0.45 H new ATOM 0 HB2 ARG A 8 2.513 -6.147 0.081 1.00 0.60 H new ATOM 0 HB3 ARG A 8 2.647 -6.577 1.775 1.00 0.60 H new ATOM 0 HG2 ARG A 8 0.364 -6.563 2.112 1.00 0.77 H new ATOM 0 HG3 ARG A 8 0.102 -5.202 1.040 1.00 0.77 H new ATOM 0 HD2 ARG A 8 0.788 -7.060 -0.820 1.00 1.26 H new ATOM 0 HD3 ARG A 8 0.158 -8.137 0.410 1.00 1.26 H new ATOM 0 HE ARG A 8 -1.356 -6.272 -1.248 1.00 1.07 H new ATOM 0 HH11 ARG A 8 -1.432 -8.075 1.803 1.00 2.56 H new ATOM 0 HH12 ARG A 8 -3.190 -7.966 1.941 1.00 2.56 H new ATOM 0 HH21 ARG A 8 -3.592 -6.102 -1.032 1.00 1.73 H new ATOM 0 HH22 ARG A 8 -4.408 -6.854 0.343 1.00 1.73 H new ATOM 138 N PRO A 9 2.698 -3.329 -0.770 1.00 0.47 N ATOM 139 CA PRO A 9 2.165 -2.638 -1.920 1.00 0.55 C ATOM 140 C PRO A 9 1.122 -3.518 -2.598 1.00 0.77 C ATOM 141 O PRO A 9 1.455 -4.461 -3.310 1.00 1.42 O ATOM 142 CB PRO A 9 3.345 -2.341 -2.844 1.00 0.59 C ATOM 143 CG PRO A 9 4.460 -3.282 -2.387 1.00 0.65 C ATOM 144 CD PRO A 9 4.041 -3.819 -1.014 1.00 0.56 C ATOM 0 HA PRO A 9 1.671 -1.706 -1.646 1.00 0.55 H new ATOM 0 HB2 PRO A 9 3.083 -2.519 -3.887 1.00 0.59 H new ATOM 0 HB3 PRO A 9 3.653 -1.298 -2.766 1.00 0.59 H new ATOM 0 HG2 PRO A 9 4.595 -4.097 -3.098 1.00 0.65 H new ATOM 0 HG3 PRO A 9 5.411 -2.754 -2.323 1.00 0.65 H new ATOM 0 HD2 PRO A 9 4.064 -4.909 -1.001 1.00 0.56 H new ATOM 0 HD3 PRO A 9 4.726 -3.476 -0.238 1.00 0.56 H new ATOM 152 N GLY A 10 -0.150 -3.200 -2.382 1.00 0.67 N ATOM 153 CA GLY A 10 -1.238 -3.802 -3.130 1.00 0.80 C ATOM 154 C GLY A 10 -2.546 -3.555 -2.405 1.00 0.93 C ATOM 155 O GLY A 10 -3.247 -4.503 -2.059 1.00 1.14 O ATOM 0 H GLY A 10 -0.451 -2.519 -1.685 1.00 0.67 H new ATOM 0 HA2 GLY A 10 -1.281 -3.380 -4.134 1.00 0.80 H new ATOM 0 HA3 GLY A 10 -1.068 -4.873 -3.242 1.00 0.80 H new HETATM 159 N NH2 A 11 -2.854 -2.290 -2.126 1.00 0.98 N TER 162 NH2 A 11