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+ -169:sc=-0.00262 (180deg=-0.176) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl 158:sc= -0.136 (180deg=-0.774) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -112:sc= 0.242 (180deg=-0.297) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.277 0.503 6.845 1.00 0.00 N ATOM 2 CA ARG A 1 -7.350 0.983 5.787 1.00 0.00 C ATOM 3 C ARG A 1 -8.110 1.410 4.537 1.00 0.00 C ATOM 4 O ARG A 1 -9.093 0.778 4.149 1.00 0.00 O ATOM 5 CB ARG A 1 -6.361 -0.135 5.453 1.00 0.00 C ATOM 6 CG ARG A 1 -5.467 -0.527 6.618 1.00 0.00 C ATOM 7 CD ARG A 1 -4.439 -1.567 6.205 1.00 0.00 C ATOM 8 NE ARG A 1 -3.545 -1.921 7.305 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.549 -2.796 7.195 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.324 -3.407 6.038 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.779 -3.064 8.240 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.757 0.397 7.740 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.046 1.191 6.971 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.677 -0.416 6.566 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.813 1.857 6.156 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.916 -1.012 5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.737 0.182 4.618 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.958 0.357 7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.078 -0.920 7.431 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.951 -2.462 5.852 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.852 -1.185 5.370 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.693 -1.472 8.209 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.915 -3.206 5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.560 -4.078 5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.949 -2.599 9.132 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.016 -3.735 8.153 1.00 0.00 H new ATOM 27 N ARG A 2 -7.646 2.490 3.915 1.00 0.00 N ATOM 28 CA ARG A 2 -8.275 3.016 2.709 1.00 0.00 C ATOM 29 C ARG A 2 -8.350 1.960 1.611 1.00 0.00 C ATOM 30 O ARG A 2 -9.291 1.945 0.818 1.00 0.00 O ATOM 31 CB ARG A 2 -7.510 4.241 2.204 1.00 0.00 C ATOM 32 CG ARG A 2 -6.045 3.963 1.907 1.00 0.00 C ATOM 33 CD ARG A 2 -5.324 5.221 1.452 1.00 0.00 C ATOM 34 NE ARG A 2 -5.914 5.780 0.239 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.483 6.895 -0.344 1.00 0.00 C ATOM 36 NH1 ARG A 2 -4.457 7.562 0.167 1.00 0.00 N ATOM 37 NH2 ARG A 2 -6.077 7.342 -1.441 1.00 0.00 N ATOM 0 H ARG A 2 -6.833 3.020 4.229 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.293 3.307 2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.992 4.612 1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.577 5.034 2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.560 3.566 2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.967 3.198 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.356 5.965 2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.274 4.992 1.272 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.701 5.288 -0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.996 7.220 1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.129 8.417 -0.283 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.865 6.831 -1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.746 8.197 -1.888 1.00 0.00 H new ATOM 51 N TRP A 3 -7.354 1.079 1.564 1.00 0.00 N ATOM 52 CA TRP A 3 -7.320 0.026 0.554 1.00 0.00 C ATOM 53 C TRP A 3 -6.548 -1.202 1.044 1.00 0.00 C ATOM 54 O TRP A 3 -6.754 -1.670 2.164 1.00 0.00 O ATOM 55 CB TRP A 3 -6.712 0.555 -0.754 1.00 0.00 C ATOM 56 CG TRP A 3 -5.357 1.175 -0.608 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.535 1.146 0.484 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.659 1.908 -1.615 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.378 1.836 0.219 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.431 2.308 -1.065 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.958 2.269 -2.931 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.504 3.050 -1.783 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.034 3.006 -3.646 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.819 3.390 -3.070 1.00 0.00 C ATOM 0 H TRP A 3 -6.564 1.073 2.210 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.348 -0.283 0.366 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.646 -0.267 -1.467 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.390 1.293 -1.182 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.762 0.653 1.418 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.606 1.974 0.871 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.895 1.977 -3.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.565 3.349 -1.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.253 3.290 -4.665 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.116 3.966 -3.653 1.00 0.00 H new ATOM 75 N GLN A 4 -5.670 -1.728 0.190 1.00 0.00 N ATOM 76 CA GLN A 4 -4.881 -2.907 0.519 1.00 0.00 C ATOM 77 C GLN A 4 -3.626 -2.972 -0.348 1.00 0.00 C ATOM 78 O GLN A 4 -3.386 -3.959 -1.045 1.00 0.00 O ATOM 79 CB GLN A 4 -5.724 -4.164 0.325 1.00 0.00 C ATOM 80 CG GLN A 4 -6.344 -4.255 -1.058 1.00 0.00 C ATOM 81 CD GLN A 4 -7.226 -5.476 -1.225 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.204 -5.654 -0.501 1.00 0.00 O ATOM 83 NE2 GLN A 4 -6.884 -6.326 -2.187 1.00 0.00 N ATOM 0 H GLN A 4 -5.489 -1.350 -0.740 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.573 -2.843 1.562 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.102 -5.042 0.497 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.516 -4.183 1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.933 -3.358 -1.247 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.551 -4.279 -1.806 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.064 -6.139 -2.765 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.441 -7.165 -2.348 1.00 0.00 H new ATOM 92 N TRP A 5 -2.841 -1.901 -0.298 1.00 0.00 N ATOM 93 CA TRP A 5 -1.604 -1.795 -1.069 1.00 0.00 C ATOM 94 C TRP A 5 -0.634 -2.930 -0.731 1.00 0.00 C ATOM 95 O TRP A 5 -1.040 -3.993 -0.262 1.00 0.00 O ATOM 96 CB TRP A 5 -0.943 -0.447 -0.773 1.00 0.00 C ATOM 97 CG TRP A 5 -0.610 -0.272 0.680 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.495 -0.212 1.718 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.695 -0.131 1.254 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.819 -0.053 2.904 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.526 0.002 2.646 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.990 -0.109 0.728 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.603 0.155 3.515 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.058 0.045 1.592 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.859 0.173 2.972 1.00 0.00 C ATOM 0 H TRP A 5 -3.042 -1.083 0.276 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.850 -1.870 -2.128 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.032 -0.356 -1.364 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.609 0.356 -1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.569 -0.280 1.621 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.249 0.013 3.827 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.153 -0.211 -0.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.453 0.256 4.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.063 0.067 1.196 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.714 0.288 3.621 1.00 0.00 H new ATOM 116 N ARG A 6 0.656 -2.690 -0.960 1.00 0.00 N ATOM 117 CA ARG A 6 1.688 -3.682 -0.672 1.00 0.00 C ATOM 118 C ARG A 6 3.015 -3.001 -0.354 1.00 0.00 C ATOM 119 O ARG A 6 3.573 -3.183 0.728 1.00 0.00 O ATOM 120 CB ARG A 6 1.876 -4.630 -1.863 1.00 0.00 C ATOM 121 CG ARG A 6 0.634 -5.431 -2.220 1.00 0.00 C ATOM 122 CD ARG A 6 0.890 -6.368 -3.389 1.00 0.00 C ATOM 123 NE ARG A 6 -0.316 -7.100 -3.773 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.352 -8.013 -4.739 1.00 0.00 C ATOM 125 NH1 ARG A 6 0.752 -8.326 -5.405 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.494 -8.619 -5.035 1.00 0.00 N ATOM 0 H ARG A 6 1.011 -1.815 -1.345 1.00 0.00 H new ATOM 0 HA ARG A 6 1.364 -4.257 0.195 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.182 -4.048 -2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.689 -5.321 -1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.311 -6.009 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.180 -4.750 -2.470 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.254 -5.794 -4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.675 -7.076 -3.122 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.180 -6.898 -3.270 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.633 -7.866 -5.177 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.720 -9.027 -6.145 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.344 -8.385 -4.522 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.523 -9.319 -5.776 1.00 0.00 H new ATOM 140 N MET A 7 3.509 -2.212 -1.306 1.00 0.00 N ATOM 141 CA MET A 7 4.768 -1.494 -1.137 1.00 0.00 C ATOM 142 C MET A 7 5.043 -0.591 -2.337 1.00 0.00 C ATOM 143 O MET A 7 6.169 -0.518 -2.828 1.00 0.00 O ATOM 144 CB MET A 7 5.923 -2.485 -0.948 1.00 0.00 C ATOM 145 CG MET A 7 6.068 -3.477 -2.091 1.00 0.00 C ATOM 146 SD MET A 7 7.414 -4.649 -1.826 1.00 0.00 S ATOM 147 CE MET A 7 6.869 -5.460 -0.324 1.00 0.00 C ATOM 0 H MET A 7 3.054 -2.054 -2.205 1.00 0.00 H new ATOM 0 HA MET A 7 4.688 -0.869 -0.247 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.854 -1.929 -0.841 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.771 -3.034 -0.019 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.133 -4.024 -2.213 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.242 -2.933 -3.019 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.351 -6.434 -0.241 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.137 -4.848 0.537 1.00 0.00 H new ATOM 0 HE3 MET A 7 5.787 -5.592 -0.354 1.00 0.00 H new ATOM 157 N LYS A 8 4.004 0.095 -2.809 1.00 0.00 N ATOM 158 CA LYS A 8 4.132 0.990 -3.953 1.00 0.00 C ATOM 159 C LYS A 8 4.462 2.409 -3.505 1.00 0.00 C ATOM 160 O LYS A 8 5.364 3.047 -4.045 1.00 0.00 O ATOM 161 CB LYS A 8 2.841 0.989 -4.775 1.00 0.00 C ATOM 162 CG LYS A 8 2.444 -0.377 -5.330 1.00 0.00 C ATOM 163 CD LYS A 8 3.281 -0.784 -6.541 1.00 0.00 C ATOM 164 CE LYS A 8 4.688 -1.212 -6.152 1.00 0.00 C ATOM 165 NZ LYS A 8 5.482 -1.652 -7.334 1.00 0.00 N ATOM 0 H LYS A 8 3.064 0.047 -2.415 1.00 0.00 H new ATOM 0 HA LYS A 8 4.951 0.627 -4.574 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.029 1.364 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.954 1.686 -5.606 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.553 -1.129 -4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.391 -0.359 -5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.786 -1.602 -7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.337 0.052 -7.238 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.197 -0.383 -5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.633 -2.025 -5.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.434 -1.935 -7.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.010 -2.460 -7.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.557 -0.868 -8.013 1.00 0.00 H new ATOM 179 N LYS A 9 3.718 2.898 -2.520 1.00 0.00 N ATOM 180 CA LYS A 9 3.924 4.248 -2.003 1.00 0.00 C ATOM 181 C LYS A 9 5.258 4.359 -1.270 1.00 0.00 C ATOM 182 O LYS A 9 5.931 5.388 -1.341 1.00 0.00 O ATOM 183 CB LYS A 9 2.774 4.652 -1.077 1.00 0.00 C ATOM 184 CG LYS A 9 2.631 3.767 0.152 1.00 0.00 C ATOM 185 CD LYS A 9 1.447 4.196 1.005 1.00 0.00 C ATOM 186 CE LYS A 9 1.337 3.363 2.272 1.00 0.00 C ATOM 187 NZ LYS A 9 2.536 3.513 3.142 1.00 0.00 N ATOM 0 H LYS A 9 2.967 2.381 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 9 3.945 4.931 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.925 5.682 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.841 4.628 -1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.503 2.730 -0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.545 3.813 0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.551 5.248 1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.528 4.102 0.426 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.447 3.661 2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.210 2.313 2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.064 2.617 3.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.147 4.266 2.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.236 3.761 4.106 1.00 0.00 H new ATOM 201 N LEU A 10 5.632 3.296 -0.565 1.00 0.00 N ATOM 202 CA LEU A 10 6.885 3.273 0.183 1.00 0.00 C ATOM 203 C LEU A 10 8.072 3.572 -0.728 1.00 0.00 C ATOM 204 O LEU A 10 8.156 3.053 -1.841 1.00 0.00 O ATOM 205 CB LEU A 10 7.077 1.912 0.858 1.00 0.00 C ATOM 206 CG LEU A 10 8.365 1.765 1.672 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.391 2.761 2.822 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.503 0.342 2.193 1.00 0.00 C ATOM 0 H LEU A 10 5.085 2.438 -0.496 1.00 0.00 H new ATOM 0 HA LEU A 10 6.834 4.048 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.227 1.727 1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.061 1.138 0.091 1.00 0.00 H new ATOM 0 HG LEU A 10 9.211 1.978 1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.315 2.640 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.339 3.775 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.538 2.583 3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.424 0.253 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.651 0.104 2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.533 -0.352 1.353 1.00 0.00 H new ATOM 220 N GLY A 11 8.984 4.411 -0.248 1.00 0.00 N ATOM 221 CA GLY A 11 10.152 4.763 -1.032 1.00 0.00 C ATOM 222 C GLY A 11 11.078 5.716 -0.300 1.00 0.00 C ATOM 223 O GLY A 11 12.041 5.235 0.334 1.00 0.00 O ATOM 224 OXT GLY A 11 10.841 6.941 -0.363 1.00 0.00 O ATOM 0 H GLY A 11 8.935 4.853 0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.699 3.856 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.833 5.220 -1.969 1.00 0.00 H new TER 228 GLY A 11