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= -0.587 X(o=-0.59,f=-0.13) USER MOD Single : A 4 SER OG : rot -16:sc= 0.0419 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.487 5.265 -3.846 1.00 1.29 N HETATM 2 CA PCA A 1 -5.309 4.928 -3.066 1.00 0.62 C HETATM 3 CB PCA A 1 -5.738 5.059 -1.594 1.00 1.58 C HETATM 4 CG PCA A 1 -7.269 5.119 -1.647 1.00 2.16 C HETATM 5 CD PCA A 1 -7.575 5.410 -3.102 1.00 1.89 C HETATM 6 OE PCA A 1 -8.686 5.729 -3.518 1.00 2.79 O HETATM 7 C PCA A 1 -4.843 3.512 -3.403 1.00 0.57 C HETATM 8 O PCA A 1 -5.641 2.581 -3.428 1.00 0.70 O HETATM 0 H2 PCA A 1 -6.796 6.230 -3.609 1.00 1.29 H new HETATM 0 HA PCA A 1 -4.465 5.583 -3.280 1.00 0.62 H new HETATM 0 HB2 PCA A 1 -5.394 4.210 -1.003 1.00 1.58 H new HETATM 0 HB3 PCA A 1 -5.321 5.956 -1.137 1.00 1.58 H new HETATM 0 HG2 PCA A 1 -7.717 4.179 -1.326 1.00 2.16 H new HETATM 0 HG3 PCA A 1 -7.661 5.898 -0.993 1.00 2.16 H new ATOM 15 N HIS A 2 -3.545 3.356 -3.657 1.00 0.43 N ATOM 16 CA HIS A 2 -2.925 2.091 -4.014 1.00 0.46 C ATOM 17 C HIS A 2 -1.431 2.364 -3.970 1.00 0.34 C ATOM 18 O HIS A 2 -0.831 2.795 -4.949 1.00 0.35 O ATOM 19 CB HIS A 2 -3.379 1.622 -5.407 1.00 0.57 C ATOM 20 CG HIS A 2 -2.633 0.431 -5.971 1.00 0.65 C ATOM 21 ND1 HIS A 2 -2.667 0.029 -7.288 1.00 0.70 N ATOM 22 CD2 HIS A 2 -1.796 -0.426 -5.303 1.00 0.75 C ATOM 23 CE1 HIS A 2 -1.861 -1.040 -7.408 1.00 0.80 C ATOM 24 NE2 HIS A 2 -1.314 -1.357 -6.224 1.00 0.83 N ATOM 0 H HIS A 2 -2.882 4.130 -3.618 1.00 0.43 H new ATOM 0 HA HIS A 2 -3.207 1.287 -3.334 1.00 0.46 H new ATOM 0 HB2 HIS A 2 -4.440 1.375 -5.360 1.00 0.57 H new ATOM 0 HB3 HIS A 2 -3.277 2.455 -6.103 1.00 0.57 H new ATOM 0 HD2 HIS A 2 -1.553 -0.387 -4.251 1.00 0.75 H new ATOM 0 HE1 HIS A 2 -1.679 -1.571 -8.331 1.00 0.80 H new ATOM 0 HE2 HIS A 2 -0.672 -2.127 -6.035 1.00 0.83 H new ATOM 32 N TRP A 3 -0.842 2.172 -2.798 1.00 0.26 N ATOM 33 CA TRP A 3 0.566 2.406 -2.578 1.00 0.25 C ATOM 34 C TRP A 3 1.002 1.488 -1.451 1.00 0.23 C ATOM 35 O TRP A 3 0.176 0.806 -0.839 1.00 0.24 O ATOM 36 CB TRP A 3 0.794 3.906 -2.322 1.00 0.22 C ATOM 37 CG TRP A 3 1.494 4.332 -1.069 1.00 0.27 C ATOM 38 CD1 TRP A 3 0.889 4.664 0.090 1.00 0.28 C ATOM 39 CD2 TRP A 3 2.922 4.489 -0.830 1.00 0.40 C ATOM 40 NE1 TRP A 3 1.838 5.063 1.009 1.00 0.38 N ATOM 41 CE2 TRP A 3 3.114 4.977 0.493 1.00 0.44 C ATOM 42 CE3 TRP A 3 4.075 4.226 -1.596 1.00 0.51 C ATOM 43 CZ2 TRP A 3 4.389 5.221 1.024 1.00 0.57 C ATOM 44 CZ3 TRP A 3 5.361 4.459 -1.074 1.00 0.64 C ATOM 45 CH2 TRP A 3 5.519 4.958 0.232 1.00 0.66 C ATOM 0 H TRP A 3 -1.339 1.846 -1.969 1.00 0.26 H new ATOM 0 HA TRP A 3 1.183 2.168 -3.444 1.00 0.25 H new ATOM 0 HB2 TRP A 3 1.360 4.301 -3.165 1.00 0.22 H new ATOM 0 HB3 TRP A 3 -0.181 4.394 -2.336 1.00 0.22 H new ATOM 0 HD1 TRP A 3 -0.175 4.624 0.271 1.00 0.28 H new ATOM 0 HE1 TRP A 3 1.622 5.382 1.953 1.00 0.38 H new ATOM 0 HE3 TRP A 3 3.970 3.840 -2.599 1.00 0.51 H new ATOM 0 HZ2 TRP A 3 4.500 5.605 2.027 1.00 0.57 H new ATOM 0 HZ3 TRP A 3 6.232 4.254 -1.679 1.00 0.64 H new ATOM 0 HH2 TRP A 3 6.508 5.139 0.625 1.00 0.66 H new ATOM 56 N SER A 4 2.308 1.448 -1.216 1.00 0.28 N ATOM 57 CA SER A 4 2.896 0.745 -0.095 1.00 0.29 C ATOM 58 C SER A 4 2.567 1.521 1.168 1.00 0.21 C ATOM 59 O SER A 4 3.354 2.333 1.640 1.00 0.25 O ATOM 60 CB SER A 4 4.404 0.541 -0.278 1.00 0.42 C ATOM 61 OG SER A 4 4.788 -0.660 0.364 1.00 1.44 O ATOM 0 H SER A 4 2.994 1.912 -1.811 1.00 0.28 H new ATOM 0 HA SER A 4 2.476 -0.258 -0.023 1.00 0.29 H new ATOM 0 HB2 SER A 4 4.652 0.497 -1.339 1.00 0.42 H new ATOM 0 HB3 SER A 4 4.952 1.384 0.142 1.00 0.42 H new ATOM 0 HG SER A 4 4.083 -0.939 0.985 1.00 1.44 H new ATOM 67 N TYR A 5 1.358 1.288 1.669 1.00 0.21 N ATOM 68 CA TYR A 5 0.819 1.924 2.849 1.00 0.25 C ATOM 69 C TYR A 5 1.566 1.388 4.079 1.00 0.21 C ATOM 70 O TYR A 5 2.746 1.055 4.025 1.00 0.16 O ATOM 71 CB TYR A 5 -0.694 1.652 2.858 1.00 0.39 C ATOM 72 CG TYR A 5 -1.506 2.590 3.729 1.00 0.52 C ATOM 73 CD1 TYR A 5 -1.443 3.979 3.505 1.00 1.74 C ATOM 74 CD2 TYR A 5 -2.338 2.080 4.744 1.00 2.32 C ATOM 75 CE1 TYR A 5 -2.201 4.862 4.294 1.00 1.73 C ATOM 76 CE2 TYR A 5 -3.095 2.958 5.539 1.00 2.44 C ATOM 77 CZ TYR A 5 -3.033 4.351 5.317 1.00 0.86 C ATOM 78 OH TYR A 5 -3.785 5.188 6.085 1.00 1.06 O ATOM 0 H TYR A 5 0.709 0.626 1.243 1.00 0.21 H new ATOM 0 HA TYR A 5 0.959 3.005 2.860 1.00 0.25 H new ATOM 0 HB2 TYR A 5 -1.066 1.716 1.835 1.00 0.39 H new ATOM 0 HB3 TYR A 5 -0.863 0.629 3.195 1.00 0.39 H new ATOM 0 HD1 TYR A 5 -0.809 4.368 2.722 1.00 1.74 H new ATOM 0 HD2 TYR A 5 -2.395 1.015 4.912 1.00 2.32 H new ATOM 0 HE1 TYR A 5 -2.148 5.926 4.119 1.00 1.73 H new ATOM 0 HE2 TYR A 5 -3.726 2.566 6.322 1.00 2.44 H new ATOM 0 HH TYR A 5 -4.296 4.664 6.737 1.00 1.06 H new ATOM 88 N GLY A 6 0.874 1.186 5.196 1.00 0.30 N ATOM 89 CA GLY A 6 1.468 0.525 6.355 1.00 0.26 C ATOM 90 C GLY A 6 1.650 -0.986 6.157 1.00 0.31 C ATOM 91 O GLY A 6 1.803 -1.710 7.135 1.00 0.57 O ATOM 0 H GLY A 6 -0.097 1.470 5.324 1.00 0.30 H new ATOM 0 HA2 GLY A 6 2.437 0.977 6.567 1.00 0.26 H new ATOM 0 HA3 GLY A 6 0.838 0.698 7.227 1.00 0.26 H new ATOM 95 N LEU A 7 1.608 -1.481 4.915 1.00 0.24 N ATOM 96 CA LEU A 7 1.820 -2.866 4.550 1.00 0.35 C ATOM 97 C LEU A 7 2.212 -2.895 3.068 1.00 0.28 C ATOM 98 O LEU A 7 2.665 -1.892 2.512 1.00 0.30 O ATOM 99 CB LEU A 7 0.568 -3.707 4.884 1.00 0.58 C ATOM 100 CG LEU A 7 -0.689 -3.348 4.068 1.00 0.66 C ATOM 101 CD1 LEU A 7 -1.501 -4.618 3.783 1.00 0.89 C ATOM 102 CD2 LEU A 7 -1.599 -2.371 4.817 1.00 0.76 C ATOM 0 H LEU A 7 1.415 -0.890 4.106 1.00 0.24 H new ATOM 0 HA LEU A 7 2.628 -3.319 5.124 1.00 0.35 H new ATOM 0 HB2 LEU A 7 0.801 -4.759 4.722 1.00 0.58 H new ATOM 0 HB3 LEU A 7 0.341 -3.590 5.944 1.00 0.58 H new ATOM 0 HG LEU A 7 -0.348 -2.880 3.145 1.00 0.66 H new ATOM 0 HD11 LEU A 7 -2.389 -4.360 3.206 1.00 0.89 H new ATOM 0 HD12 LEU A 7 -0.891 -5.320 3.215 1.00 0.89 H new ATOM 0 HD13 LEU A 7 -1.801 -5.077 4.725 1.00 0.89 H new ATOM 0 HD21 LEU A 7 -2.472 -2.145 4.205 1.00 0.76 H new ATOM 0 HD22 LEU A 7 -1.920 -2.820 5.757 1.00 0.76 H new ATOM 0 HD23 LEU A 7 -1.053 -1.450 5.023 1.00 0.76 H new ATOM 114 N ARG A 8 2.046 -4.052 2.429 1.00 0.35 N ATOM 115 CA ARG A 8 2.380 -4.273 1.030 1.00 0.39 C ATOM 116 C ARG A 8 1.746 -3.225 0.113 1.00 0.31 C ATOM 117 O ARG A 8 0.646 -2.745 0.391 1.00 0.28 O ATOM 118 CB ARG A 8 1.934 -5.689 0.621 1.00 0.53 C ATOM 119 CG ARG A 8 0.423 -5.900 0.840 1.00 0.81 C ATOM 120 CD ARG A 8 -0.330 -6.222 -0.454 1.00 1.39 C ATOM 121 NE ARG A 8 -1.769 -5.958 -0.304 1.00 1.20 N ATOM 122 CZ ARG A 8 -2.674 -6.702 0.340 1.00 1.68 C ATOM 123 NH1 ARG A 8 -2.324 -7.857 0.910 1.00 2.22 N ATOM 124 NH2 ARG A 8 -3.931 -6.264 0.408 1.00 2.16 N ATOM 0 H ARG A 8 1.665 -4.881 2.885 1.00 0.35 H new ATOM 0 HA ARG A 8 3.460 -4.177 0.918 1.00 0.39 H new ATOM 0 HB2 ARG A 8 2.176 -5.857 -0.428 1.00 0.53 H new ATOM 0 HB3 ARG A 8 2.491 -6.426 1.199 1.00 0.53 H new ATOM 0 HG2 ARG A 8 0.275 -6.712 1.552 1.00 0.81 H new ATOM 0 HG3 ARG A 8 -0.003 -5.002 1.288 1.00 0.81 H new ATOM 0 HD2 ARG A 8 0.070 -5.622 -1.271 1.00 1.39 H new ATOM 0 HD3 ARG A 8 -0.174 -7.268 -0.720 1.00 1.39 H new ATOM 0 HE ARG A 8 -2.118 -5.106 -0.743 1.00 1.20 H new ATOM 0 HH11 ARG A 8 -1.358 -8.180 0.857 1.00 2.22 H new ATOM 0 HH12 ARG A 8 -3.023 -8.417 1.399 1.00 2.22 H new ATOM 0 HH21 ARG A 8 -4.186 -5.377 -0.026 1.00 2.16 H new ATOM 0 HH22 ARG A 8 -4.638 -6.816 0.894 1.00 2.16 H new ATOM 138 N PRO A 9 2.381 -2.921 -1.027 1.00 0.38 N ATOM 139 CA PRO A 9 1.784 -2.075 -2.034 1.00 0.45 C ATOM 140 C PRO A 9 0.621 -2.818 -2.678 1.00 0.60 C ATOM 141 O PRO A 9 0.789 -3.607 -3.601 1.00 1.17 O ATOM 142 CB PRO A 9 2.903 -1.732 -3.016 1.00 0.55 C ATOM 143 CG PRO A 9 3.837 -2.936 -2.909 1.00 0.60 C ATOM 144 CD PRO A 9 3.689 -3.386 -1.453 1.00 0.50 C ATOM 0 HA PRO A 9 1.368 -1.151 -1.633 1.00 0.45 H new ATOM 0 HB2 PRO A 9 2.524 -1.604 -4.030 1.00 0.55 H new ATOM 0 HB3 PRO A 9 3.408 -0.805 -2.745 1.00 0.55 H new ATOM 0 HG2 PRO A 9 3.551 -3.727 -3.603 1.00 0.60 H new ATOM 0 HG3 PRO A 9 4.867 -2.665 -3.141 1.00 0.60 H new ATOM 0 HD2 PRO A 9 3.765 -4.470 -1.369 1.00 0.50 H new ATOM 0 HD3 PRO A 9 4.477 -2.962 -0.830 1.00 0.50 H new ATOM 152 N GLY A 10 -0.569 -2.575 -2.143 1.00 0.71 N ATOM 153 CA GLY A 10 -1.804 -3.167 -2.610 1.00 0.82 C ATOM 154 C GLY A 10 -2.891 -2.789 -1.620 1.00 0.96 C ATOM 155 O GLY A 10 -3.538 -3.665 -1.044 1.00 1.17 O ATOM 0 H GLY A 10 -0.699 -1.944 -1.352 1.00 0.71 H new ATOM 0 HA2 GLY A 10 -2.050 -2.804 -3.608 1.00 0.82 H new ATOM 0 HA3 GLY A 10 -1.708 -4.251 -2.680 1.00 0.82 H new HETATM 159 N NH2 A 11 -3.028 -1.485 -1.373 1.00 0.98 N TER 162 NH2 A 11