USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 hydrogens (0 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 Single : A 1 ARG N :NH3+ -104:sc= 0.0471 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -1.14! K(o=-1.1!,f=0) USER MOD Single : A 7 MET CE :methyl 142:sc= -0.142 (180deg=-0.735) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.488 0.173 6.900 1.00 0.00 N ATOM 2 CA ARG A 1 -7.292 0.733 6.218 1.00 0.00 C ATOM 3 C ARG A 1 -7.649 1.260 4.831 1.00 0.00 C ATOM 4 O ARG A 1 -8.619 0.810 4.220 1.00 0.00 O ATOM 5 CB ARG A 1 -6.225 -0.361 6.122 1.00 0.00 C ATOM 6 CG ARG A 1 -4.883 0.139 5.618 1.00 0.00 C ATOM 7 CD ARG A 1 -3.820 -0.945 5.700 1.00 0.00 C ATOM 8 NE ARG A 1 -2.497 -0.447 5.335 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.853 0.507 6.006 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.402 1.057 7.081 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.655 0.908 5.604 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.822 0.844 7.621 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.242 0.011 6.202 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.238 -0.728 7.355 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.907 1.573 6.796 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.089 -0.811 7.105 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.583 -1.148 5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.983 0.475 4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.571 1.002 6.206 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.789 -1.346 6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.091 -1.769 5.040 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.039 -0.853 4.519 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.322 0.750 7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.904 1.787 7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.226 0.486 4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.163 1.638 6.118 1.00 0.00 H new ATOM 27 N ARG A 2 -6.867 2.225 4.352 1.00 0.00 N ATOM 28 CA ARG A 2 -7.096 2.833 3.042 1.00 0.00 C ATOM 29 C ARG A 2 -7.397 1.784 1.977 1.00 0.00 C ATOM 30 O ARG A 2 -8.277 1.977 1.138 1.00 0.00 O ATOM 31 CB ARG A 2 -5.876 3.658 2.622 1.00 0.00 C ATOM 32 CG ARG A 2 -5.993 4.256 1.228 1.00 0.00 C ATOM 33 CD ARG A 2 -4.747 5.040 0.849 1.00 0.00 C ATOM 34 NE ARG A 2 -4.834 5.586 -0.504 1.00 0.00 N ATOM 35 CZ ARG A 2 -3.869 6.301 -1.075 1.00 0.00 C ATOM 36 NH1 ARG A 2 -2.750 6.560 -0.413 1.00 0.00 N ATOM 37 NH2 ARG A 2 -4.023 6.759 -2.311 1.00 0.00 N ATOM 0 H ARG A 2 -6.065 2.605 4.854 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.966 3.483 3.130 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.727 4.463 3.342 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.989 3.026 2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.157 3.459 0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.863 4.911 1.184 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.601 5.854 1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.874 4.391 0.923 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.683 5.409 -1.041 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.627 6.211 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.012 7.109 -0.854 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.882 6.563 -2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.282 7.307 -2.748 1.00 0.00 H new ATOM 51 N TRP A 3 -6.664 0.675 2.010 1.00 0.00 N ATOM 52 CA TRP A 3 -6.860 -0.393 1.037 1.00 0.00 C ATOM 53 C TRP A 3 -6.069 -1.648 1.415 1.00 0.00 C ATOM 54 O TRP A 3 -6.055 -2.061 2.575 1.00 0.00 O ATOM 55 CB TRP A 3 -6.456 0.085 -0.364 1.00 0.00 C ATOM 56 CG TRP A 3 -5.079 0.672 -0.442 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.102 0.639 0.513 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.526 1.372 -1.557 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.983 1.292 0.062 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.219 1.746 -1.207 1.00 0.00 C ATOM 61 CE3 TRP A 3 -5.014 1.722 -2.819 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.395 2.453 -2.071 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.191 2.422 -3.677 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.893 2.781 -3.301 1.00 0.00 C ATOM 0 H TRP A 3 -5.932 0.493 2.697 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.919 -0.653 1.036 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.519 -0.756 -1.054 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.176 0.830 -0.703 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.197 0.168 1.480 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.117 1.418 0.586 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.016 1.450 -3.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.393 2.735 -1.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.556 2.697 -4.656 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.272 3.328 -3.995 1.00 0.00 H new ATOM 75 N GLN A 4 -5.415 -2.248 0.423 1.00 0.00 N ATOM 76 CA GLN A 4 -4.624 -3.453 0.631 1.00 0.00 C ATOM 77 C GLN A 4 -3.399 -3.442 -0.276 1.00 0.00 C ATOM 78 O GLN A 4 -3.160 -4.381 -1.037 1.00 0.00 O ATOM 79 CB GLN A 4 -5.475 -4.693 0.360 1.00 0.00 C ATOM 80 CG GLN A 4 -6.089 -4.709 -1.030 1.00 0.00 C ATOM 81 CD GLN A 4 -6.962 -5.928 -1.286 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.529 -6.077 -2.367 1.00 0.00 O ATOM 83 NE2 GLN A 4 -7.073 -6.807 -0.294 1.00 0.00 N ATOM 0 H GLN A 4 -5.420 -1.913 -0.541 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.288 -3.479 1.668 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.859 -5.583 0.488 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.272 -4.748 1.102 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.686 -3.807 -1.167 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.292 -4.679 -1.773 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.586 -6.645 0.587 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.645 -7.643 -0.415 1.00 0.00 H new ATOM 92 N TRP A 5 -2.634 -2.358 -0.190 1.00 0.00 N ATOM 93 CA TRP A 5 -1.428 -2.182 -0.995 1.00 0.00 C ATOM 94 C TRP A 5 -0.420 -3.307 -0.749 1.00 0.00 C ATOM 95 O TRP A 5 -0.786 -4.408 -0.340 1.00 0.00 O ATOM 96 CB TRP A 5 -0.790 -0.833 -0.662 1.00 0.00 C ATOM 97 CG TRP A 5 -0.422 -0.696 0.786 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.277 -0.701 1.852 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.892 -0.521 1.327 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.574 -0.548 3.021 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.758 -0.433 2.726 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.169 -0.431 0.766 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.852 -0.260 3.570 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.255 -0.260 1.605 1.00 0.00 C ATOM 105 CH2 TRP A 5 3.089 -0.176 2.993 1.00 0.00 C ATOM 0 H TRP A 5 -2.831 -1.578 0.438 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.711 -2.212 -2.047 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.104 -0.700 -1.272 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.481 -0.035 -0.932 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.349 -0.810 1.785 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.978 -0.524 3.957 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.305 -0.494 -0.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.728 -0.195 4.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.247 -0.190 1.183 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.957 -0.042 3.622 1.00 0.00 H new ATOM 116 N ARG A 6 0.856 -3.018 -0.995 1.00 0.00 N ATOM 117 CA ARG A 6 1.916 -4.001 -0.798 1.00 0.00 C ATOM 118 C ARG A 6 3.226 -3.316 -0.420 1.00 0.00 C ATOM 119 O ARG A 6 3.761 -3.538 0.667 1.00 0.00 O ATOM 120 CB ARG A 6 2.118 -4.830 -2.073 1.00 0.00 C ATOM 121 CG ARG A 6 0.868 -5.567 -2.532 1.00 0.00 C ATOM 122 CD ARG A 6 1.106 -6.326 -3.826 1.00 0.00 C ATOM 123 NE ARG A 6 -0.117 -6.954 -4.323 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.176 -7.678 -5.438 1.00 0.00 C ATOM 125 NH1 ARG A 6 0.918 -7.878 -6.162 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.330 -8.203 -5.829 1.00 0.00 N ATOM 0 H ARG A 6 1.180 -2.111 -1.331 1.00 0.00 H new ATOM 0 HA ARG A 6 1.617 -4.661 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.455 -4.171 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.913 -5.555 -1.901 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.550 -6.263 -1.755 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.056 -4.854 -2.673 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.496 -5.643 -4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.866 -7.090 -3.664 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.974 -6.830 -3.784 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.807 -7.476 -5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.870 -8.433 -7.016 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.173 -8.052 -5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.374 -8.758 -6.684 1.00 0.00 H new ATOM 140 N MET A 7 3.732 -2.477 -1.322 1.00 0.00 N ATOM 141 CA MET A 7 4.978 -1.750 -1.087 1.00 0.00 C ATOM 142 C MET A 7 5.278 -0.790 -2.237 1.00 0.00 C ATOM 143 O MET A 7 6.413 -0.708 -2.710 1.00 0.00 O ATOM 144 CB MET A 7 6.139 -2.731 -0.902 1.00 0.00 C ATOM 145 CG MET A 7 6.310 -3.699 -2.063 1.00 0.00 C ATOM 146 SD MET A 7 7.684 -4.841 -1.820 1.00 0.00 S ATOM 147 CE MET A 7 7.159 -5.694 -0.335 1.00 0.00 C ATOM 0 H MET A 7 3.297 -2.284 -2.224 1.00 0.00 H new ATOM 0 HA MET A 7 4.861 -1.164 -0.176 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.063 -2.167 -0.771 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.980 -3.300 0.014 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.389 -4.267 -2.195 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.471 -3.134 -2.981 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.430 -6.747 -0.406 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.649 -5.251 0.532 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.078 -5.604 -0.226 1.00 0.00 H new ATOM 157 N LYS A 8 4.255 -0.068 -2.686 1.00 0.00 N ATOM 158 CA LYS A 8 4.413 0.881 -3.784 1.00 0.00 C ATOM 159 C LYS A 8 4.680 2.288 -3.261 1.00 0.00 C ATOM 160 O LYS A 8 5.617 2.956 -3.699 1.00 0.00 O ATOM 161 CB LYS A 8 3.164 0.887 -4.664 1.00 0.00 C ATOM 162 CG LYS A 8 2.869 -0.456 -5.317 1.00 0.00 C ATOM 163 CD LYS A 8 1.610 -0.400 -6.169 1.00 0.00 C ATOM 164 CE LYS A 8 1.754 0.588 -7.317 1.00 0.00 C ATOM 165 NZ LYS A 8 0.527 0.643 -8.161 1.00 0.00 N ATOM 0 H LYS A 8 3.309 -0.122 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 8 5.271 0.565 -4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.306 1.184 -4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.282 1.641 -5.442 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.715 -0.754 -5.936 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.754 -1.218 -4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.395 -1.392 -6.567 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.761 -0.115 -5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.965 1.580 -6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.607 0.305 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.666 1.328 -8.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.340 -0.298 -8.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.282 0.938 -7.578 1.00 0.00 H new ATOM 179 N LYS A 9 3.845 2.735 -2.330 1.00 0.00 N ATOM 180 CA LYS A 9 3.988 4.068 -1.756 1.00 0.00 C ATOM 181 C LYS A 9 5.220 4.158 -0.861 1.00 0.00 C ATOM 182 O LYS A 9 5.945 5.153 -0.888 1.00 0.00 O ATOM 183 CB LYS A 9 2.731 4.456 -0.972 1.00 0.00 C ATOM 184 CG LYS A 9 2.352 3.465 0.115 1.00 0.00 C ATOM 185 CD LYS A 9 1.120 3.925 0.876 1.00 0.00 C ATOM 186 CE LYS A 9 0.683 2.898 1.906 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.531 3.338 2.648 1.00 0.00 N ATOM 0 H LYS A 9 3.064 2.196 -1.957 1.00 0.00 H new ATOM 0 HA LYS A 9 4.118 4.771 -2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.885 5.435 -0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.897 4.554 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.163 2.488 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.186 3.344 0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.331 4.872 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.306 4.107 0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.481 1.949 1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.496 2.722 2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.797 2.610 3.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.331 4.231 3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.314 3.481 1.979 1.00 0.00 H new ATOM 201 N LEU A 10 5.455 3.115 -0.071 1.00 0.00 N ATOM 202 CA LEU A 10 6.605 3.081 0.828 1.00 0.00 C ATOM 203 C LEU A 10 7.909 3.167 0.042 1.00 0.00 C ATOM 204 O LEU A 10 8.083 2.487 -0.969 1.00 0.00 O ATOM 205 CB LEU A 10 6.585 1.804 1.672 1.00 0.00 C ATOM 206 CG LEU A 10 7.761 1.642 2.641 1.00 0.00 C ATOM 207 CD1 LEU A 10 7.785 2.779 3.652 1.00 0.00 C ATOM 208 CD2 LEU A 10 7.684 0.298 3.348 1.00 0.00 C ATOM 0 H LEU A 10 4.866 2.283 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 10 6.543 3.944 1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.658 1.781 2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.567 0.945 1.001 1.00 0.00 H new ATOM 0 HG LEU A 10 8.687 1.678 2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.627 2.645 4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.889 3.729 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.856 2.778 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.526 0.198 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.751 0.235 3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.719 -0.504 2.610 1.00 0.00 H new ATOM 220 N GLY A 11 8.823 4.009 0.515 1.00 0.00 N ATOM 221 CA GLY A 11 10.101 4.171 -0.154 1.00 0.00 C ATOM 222 C GLY A 11 10.978 5.212 0.513 1.00 0.00 C ATOM 223 O GLY A 11 10.494 6.343 0.734 1.00 0.00 O ATOM 224 OXT GLY A 11 12.149 4.899 0.814 1.00 0.00 O ATOM 0 H GLY A 11 8.701 4.582 1.350 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.624 3.215 -0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.930 4.456 -1.192 1.00 0.00 H new TER 228 GLY A 11