USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 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+ -135:sc= 0.0153 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl 162:sc= -0.163 (180deg=-0.764) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= -0.0198 (180deg=-0.187) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.126 -0.593 5.942 1.00 0.00 N ATOM 2 CA ARG A 1 -7.368 0.664 5.710 1.00 0.00 C ATOM 3 C ARG A 1 -7.847 1.346 4.423 1.00 0.00 C ATOM 4 O ARG A 1 -9.041 1.343 4.126 1.00 0.00 O ATOM 5 CB ARG A 1 -5.876 0.313 5.629 1.00 0.00 C ATOM 6 CG ARG A 1 -4.949 1.498 5.859 1.00 0.00 C ATOM 7 CD ARG A 1 -3.482 1.131 5.652 1.00 0.00 C ATOM 8 NE ARG A 1 -3.025 0.083 6.567 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.173 -1.223 6.342 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.717 -1.650 5.212 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.757 -2.104 7.243 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.415 -0.645 6.940 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.971 -0.606 5.336 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.523 -1.409 5.713 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.534 1.364 6.529 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.654 -0.458 6.367 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.666 -0.115 4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.219 2.306 5.179 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.088 1.875 6.872 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.337 0.798 4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.867 2.020 5.789 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.565 0.370 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.025 -0.979 4.509 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.828 -2.650 5.045 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.324 -1.782 8.109 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.871 -3.103 7.070 1.00 0.00 H new ATOM 27 N ARG A 2 -6.918 1.921 3.661 1.00 0.00 N ATOM 28 CA ARG A 2 -7.262 2.592 2.412 1.00 0.00 C ATOM 29 C ARG A 2 -7.531 1.573 1.310 1.00 0.00 C ATOM 30 O ARG A 2 -8.411 1.766 0.471 1.00 0.00 O ATOM 31 CB ARG A 2 -6.134 3.534 1.987 1.00 0.00 C ATOM 32 CG ARG A 2 -6.439 4.321 0.723 1.00 0.00 C ATOM 33 CD ARG A 2 -5.274 5.214 0.327 1.00 0.00 C ATOM 34 NE ARG A 2 -5.556 5.979 -0.886 1.00 0.00 N ATOM 35 CZ ARG A 2 -6.520 6.892 -0.979 1.00 0.00 C ATOM 36 NH1 ARG A 2 -7.285 7.171 0.069 1.00 0.00 N ATOM 37 NH2 ARG A 2 -6.717 7.532 -2.124 1.00 0.00 N ATOM 0 H ARG A 2 -5.924 1.935 3.887 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.168 3.175 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.930 4.232 2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.226 2.952 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.663 3.631 -0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.329 4.930 0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.049 5.900 1.144 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.385 4.602 0.171 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.980 5.803 -1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.136 6.685 0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.022 7.872 -0.010 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.130 7.324 -2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.455 8.232 -2.197 1.00 0.00 H new ATOM 51 N TRP A 3 -6.759 0.492 1.318 1.00 0.00 N ATOM 52 CA TRP A 3 -6.895 -0.563 0.319 1.00 0.00 C ATOM 53 C TRP A 3 -6.097 -1.806 0.722 1.00 0.00 C ATOM 54 O TRP A 3 -6.194 -2.276 1.856 1.00 0.00 O ATOM 55 CB TRP A 3 -6.436 -0.058 -1.056 1.00 0.00 C ATOM 56 CG TRP A 3 -5.071 0.563 -1.061 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.142 0.544 -0.059 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.481 1.285 -2.142 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.019 1.229 -0.449 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.203 1.690 -1.725 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.914 1.633 -3.425 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.355 2.423 -2.542 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.068 2.361 -4.237 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.800 2.750 -3.793 1.00 0.00 C ATOM 0 H TRP A 3 -6.028 0.322 2.009 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.948 -0.840 0.259 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.446 -0.892 -1.758 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.157 0.674 -1.420 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.272 0.061 0.898 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.184 1.371 0.119 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.892 1.338 -3.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.376 2.725 -2.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.390 2.635 -5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.160 3.320 -4.451 1.00 0.00 H new ATOM 75 N GLN A 4 -5.309 -2.332 -0.214 1.00 0.00 N ATOM 76 CA GLN A 4 -4.492 -3.513 0.034 1.00 0.00 C ATOM 77 C GLN A 4 -3.265 -3.503 -0.875 1.00 0.00 C ATOM 78 O GLN A 4 -3.041 -4.431 -1.653 1.00 0.00 O ATOM 79 CB GLN A 4 -5.315 -4.785 -0.182 1.00 0.00 C ATOM 80 CG GLN A 4 -5.961 -4.870 -1.556 1.00 0.00 C ATOM 81 CD GLN A 4 -6.812 -6.114 -1.722 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.781 -6.320 -0.991 1.00 0.00 O ATOM 83 NE2 GLN A 4 -6.452 -6.955 -2.686 1.00 0.00 N ATOM 0 H GLN A 4 -5.221 -1.954 -1.157 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.155 -3.497 1.070 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.671 -5.652 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.093 -4.837 0.579 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.579 -3.987 -1.719 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.184 -4.861 -2.320 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.642 -6.746 -3.269 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.986 -7.810 -2.843 1.00 0.00 H new ATOM 92 N TRP A 5 -2.486 -2.429 -0.767 1.00 0.00 N ATOM 93 CA TRP A 5 -1.275 -2.247 -1.567 1.00 0.00 C ATOM 94 C TRP A 5 -0.270 -3.381 -1.341 1.00 0.00 C ATOM 95 O TRP A 5 -0.652 -4.509 -1.030 1.00 0.00 O ATOM 96 CB TRP A 5 -0.635 -0.894 -1.227 1.00 0.00 C ATOM 97 CG TRP A 5 -0.310 -0.726 0.231 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.183 -0.787 1.282 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.977 -0.449 0.798 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.516 -0.578 2.464 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.810 -0.366 2.195 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.254 -0.266 0.263 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.872 -0.109 3.058 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.306 -0.010 1.121 1.00 0.00 C ATOM 105 CH2 TRP A 5 3.110 0.065 2.505 1.00 0.00 C ATOM 0 H TRP A 5 -2.675 -1.661 -0.123 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.557 -2.266 -2.620 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.279 -0.779 -1.809 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.311 -0.096 -1.533 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.243 -0.973 1.195 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.940 -0.580 3.392 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.416 -0.324 -0.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.723 -0.049 4.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.297 0.135 0.717 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.954 0.264 3.149 1.00 0.00 H new ATOM 116 N ARG A 6 1.017 -3.079 -1.500 1.00 0.00 N ATOM 117 CA ARG A 6 2.064 -4.081 -1.315 1.00 0.00 C ATOM 118 C ARG A 6 3.330 -3.459 -0.737 1.00 0.00 C ATOM 119 O ARG A 6 3.764 -3.823 0.356 1.00 0.00 O ATOM 120 CB ARG A 6 2.392 -4.762 -2.648 1.00 0.00 C ATOM 121 CG ARG A 6 1.242 -5.566 -3.233 1.00 0.00 C ATOM 122 CD ARG A 6 0.889 -6.757 -2.355 1.00 0.00 C ATOM 123 NE ARG A 6 -0.200 -7.550 -2.919 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.697 -8.638 -2.341 1.00 0.00 C ATOM 125 NH1 ARG A 6 -0.205 -9.064 -1.184 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.687 -9.304 -2.918 1.00 0.00 N ATOM 0 H ARG A 6 1.359 -2.153 -1.755 1.00 0.00 H new ATOM 0 HA ARG A 6 1.689 -4.823 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.693 -4.001 -3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.248 -5.422 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.368 -4.924 -3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.511 -5.915 -4.230 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.769 -7.388 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.605 -6.405 -1.363 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.602 -7.251 -3.808 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.557 -8.556 -0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.589 -9.900 -0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.068 -8.981 -3.807 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.067 -10.139 -2.473 1.00 0.00 H new ATOM 140 N MET A 7 3.919 -2.519 -1.474 1.00 0.00 N ATOM 141 CA MET A 7 5.136 -1.849 -1.028 1.00 0.00 C ATOM 142 C MET A 7 5.543 -0.738 -1.991 1.00 0.00 C ATOM 143 O MET A 7 6.730 -0.466 -2.174 1.00 0.00 O ATOM 144 CB MET A 7 6.279 -2.858 -0.889 1.00 0.00 C ATOM 145 CG MET A 7 6.592 -3.606 -2.174 1.00 0.00 C ATOM 146 SD MET A 7 7.955 -4.772 -1.988 1.00 0.00 S ATOM 147 CE MET A 7 7.318 -5.843 -0.701 1.00 0.00 C ATOM 0 H MET A 7 3.573 -2.206 -2.381 1.00 0.00 H new ATOM 0 HA MET A 7 4.930 -1.401 -0.056 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.175 -2.335 -0.556 1.00 0.00 H new ATOM 0 HB3 MET A 7 6.023 -3.579 -0.112 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.702 -4.143 -2.502 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.838 -2.888 -2.956 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.879 -6.778 -0.695 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.422 -5.351 0.266 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.265 -6.053 -0.890 1.00 0.00 H new ATOM 157 N LYS A 8 4.553 -0.087 -2.594 1.00 0.00 N ATOM 158 CA LYS A 8 4.815 1.003 -3.525 1.00 0.00 C ATOM 159 C LYS A 8 4.958 2.319 -2.770 1.00 0.00 C ATOM 160 O LYS A 8 5.816 3.143 -3.090 1.00 0.00 O ATOM 161 CB LYS A 8 3.698 1.107 -4.566 1.00 0.00 C ATOM 162 CG LYS A 8 2.331 1.416 -3.974 1.00 0.00 C ATOM 163 CD LYS A 8 1.267 1.530 -5.055 1.00 0.00 C ATOM 164 CE LYS A 8 1.564 2.668 -6.018 1.00 0.00 C ATOM 165 NZ LYS A 8 0.529 2.783 -7.082 1.00 0.00 N ATOM 0 H LYS A 8 3.564 -0.295 -2.454 1.00 0.00 H new ATOM 0 HA LYS A 8 5.750 0.793 -4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.956 1.885 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.641 0.169 -5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.053 0.632 -3.270 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.380 2.348 -3.411 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.207 0.592 -5.607 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.293 1.690 -4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.621 3.605 -5.465 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.540 2.509 -6.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.770 3.571 -7.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.492 1.898 -7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.399 2.961 -6.646 1.00 0.00 H new ATOM 179 N LYS A 9 4.110 2.504 -1.764 1.00 0.00 N ATOM 180 CA LYS A 9 4.129 3.714 -0.951 1.00 0.00 C ATOM 181 C LYS A 9 5.466 3.863 -0.232 1.00 0.00 C ATOM 182 O LYS A 9 6.047 4.948 -0.198 1.00 0.00 O ATOM 183 CB LYS A 9 2.987 3.680 0.067 1.00 0.00 C ATOM 184 CG LYS A 9 2.957 4.884 0.995 1.00 0.00 C ATOM 185 CD LYS A 9 1.805 4.798 1.987 1.00 0.00 C ATOM 186 CE LYS A 9 1.925 3.576 2.887 1.00 0.00 C ATOM 187 NZ LYS A 9 3.194 3.582 3.665 1.00 0.00 N ATOM 0 H LYS A 9 3.397 1.827 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 9 3.996 4.572 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.038 3.621 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.073 2.773 0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.900 4.950 1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.863 5.796 0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.784 5.700 2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.860 4.759 1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.079 3.546 3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.876 2.672 2.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.150 2.854 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.992 3.381 3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.328 4.515 4.104 1.00 0.00 H new ATOM 201 N LEU A 10 5.944 2.765 0.342 1.00 0.00 N ATOM 202 CA LEU A 10 7.212 2.767 1.064 1.00 0.00 C ATOM 203 C LEU A 10 8.367 3.139 0.139 1.00 0.00 C ATOM 204 O LEU A 10 9.202 3.977 0.479 1.00 0.00 O ATOM 205 CB LEU A 10 7.467 1.394 1.691 1.00 0.00 C ATOM 206 CG LEU A 10 8.778 1.264 2.472 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.813 2.245 3.635 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.959 -0.162 2.970 1.00 0.00 C ATOM 0 H LEU A 10 5.472 1.861 0.322 1.00 0.00 H new ATOM 0 HA LEU A 10 7.150 3.515 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.640 1.159 2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.459 0.644 0.900 1.00 0.00 H new ATOM 0 HG LEU A 10 9.602 1.504 1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.753 2.135 4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.730 3.263 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.981 2.040 4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.895 -0.238 3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.128 -0.427 3.624 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.983 -0.844 2.120 1.00 0.00 H new ATOM 220 N GLY A 11 8.405 2.511 -1.032 1.00 0.00 N ATOM 221 CA GLY A 11 9.459 2.787 -1.992 1.00 0.00 C ATOM 222 C GLY A 11 9.432 4.219 -2.487 1.00 0.00 C ATOM 223 O GLY A 11 8.362 4.857 -2.401 1.00 0.00 O ATOM 224 OXT GLY A 11 10.482 4.702 -2.961 1.00 0.00 O ATOM 0 H GLY A 11 7.724 1.815 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.426 2.583 -1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.359 2.111 -2.841 1.00 0.00 H new TER 228 GLY A 11