USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ 150:sc= 0.0395 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.813 2.457 -2.550 1.00 0.00 N ATOM 2 CA LEU A 1 -3.647 2.080 -1.116 1.00 0.00 C ATOM 3 C LEU A 1 -3.305 0.595 -1.020 1.00 0.00 C ATOM 4 O LEU A 1 -3.433 -0.151 -1.990 1.00 0.00 O ATOM 5 CB LEU A 1 -4.956 2.363 -0.363 1.00 0.00 C ATOM 6 CG LEU A 1 -4.739 3.485 0.655 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.581 4.817 -0.079 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.945 3.560 1.593 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.497 3.236 -2.627 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.897 2.761 -2.937 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.161 1.637 -3.087 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.841 2.664 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.737 2.646 -1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.296 1.460 0.145 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.838 3.281 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.426 5.616 0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.723 4.764 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.481 5.022 -0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.792 4.359 2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.845 3.764 1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.058 2.611 2.117 1.00 0.00 H new ATOM 22 N GLY A 2 -2.872 0.178 0.167 1.00 0.00 N ATOM 23 CA GLY A 2 -2.513 -1.219 0.388 1.00 0.00 C ATOM 24 C GLY A 2 -1.062 -1.473 0.001 1.00 0.00 C ATOM 25 O GLY A 2 -0.149 -0.802 0.484 1.00 0.00 O ATOM 0 H GLY A 2 -2.762 0.781 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.665 -1.477 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.168 -1.864 -0.197 1.00 0.00 H new ATOM 29 N ALA A 3 -0.858 -2.451 -0.877 1.00 0.00 N ATOM 30 CA ALA A 3 0.488 -2.792 -1.330 1.00 0.00 C ATOM 31 C ALA A 3 1.354 -3.232 -0.153 1.00 0.00 C ATOM 32 O ALA A 3 0.872 -3.378 0.970 1.00 0.00 O ATOM 33 CB ALA A 3 1.144 -1.592 -2.016 1.00 0.00 C ATOM 0 H ALA A 3 -1.601 -3.018 -1.287 1.00 0.00 H new ATOM 0 HA ALA A 3 0.404 -3.613 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.146 -1.865 -2.347 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.546 -1.294 -2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.208 -0.761 -1.313 1.00 0.00 H new ATOM 39 N SER A 4 2.639 -3.441 -0.425 1.00 0.00 N ATOM 40 CA SER A 4 3.568 -3.866 0.617 1.00 0.00 C ATOM 41 C SER A 4 4.560 -2.757 0.932 1.00 0.00 C ATOM 42 O SER A 4 4.866 -1.915 0.088 1.00 0.00 O ATOM 43 CB SER A 4 4.336 -5.112 0.178 1.00 0.00 C ATOM 44 OG SER A 4 3.434 -6.032 -0.422 1.00 0.00 O ATOM 0 H SER A 4 3.057 -3.325 -1.348 1.00 0.00 H new ATOM 0 HA SER A 4 2.986 -4.096 1.509 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.120 -4.840 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.826 -5.572 1.036 1.00 0.00 H new ATOM 0 HG SER A 4 3.924 -6.832 -0.706 1.00 0.00 H new ATOM 50 N TRP A 5 5.051 -2.765 2.165 1.00 0.00 N ATOM 51 CA TRP A 5 6.002 -1.755 2.601 1.00 0.00 C ATOM 52 C TRP A 5 7.422 -2.310 2.617 1.00 0.00 C ATOM 53 O TRP A 5 7.695 -3.349 3.220 1.00 0.00 O ATOM 54 CB TRP A 5 5.645 -1.273 4.007 1.00 0.00 C ATOM 55 CG TRP A 5 5.967 0.176 4.134 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.218 1.183 3.638 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.108 0.792 4.788 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.827 2.387 3.952 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.998 2.196 4.663 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.215 0.269 5.472 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.959 3.052 5.205 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.181 1.124 6.017 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.055 2.513 5.885 1.00 0.00 C ATOM 0 H TRP A 5 4.807 -3.455 2.875 1.00 0.00 H new ATOM 0 HA TRP A 5 5.953 -0.925 1.897 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.585 -1.439 4.201 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.199 -1.846 4.751 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.296 1.069 3.087 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.458 3.301 3.691 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.323 -0.800 5.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.856 4.122 5.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.029 0.710 6.543 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.804 3.166 6.308 1.00 0.00 H new ATOM 74 N HIS A 6 8.325 -1.592 1.960 1.00 0.00 N ATOM 75 CA HIS A 6 9.723 -1.999 1.909 1.00 0.00 C ATOM 76 C HIS A 6 10.558 -1.054 2.763 1.00 0.00 C ATOM 77 O HIS A 6 11.140 -1.454 3.771 1.00 0.00 O ATOM 78 CB HIS A 6 10.240 -1.960 0.470 1.00 0.00 C ATOM 79 CG HIS A 6 10.041 -3.304 -0.175 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.106 -4.105 -0.559 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.908 -4.000 -0.514 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.596 -5.225 -1.101 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.261 -5.213 -1.099 1.00 0.00 N ATOM 0 H HIS A 6 8.115 -0.729 1.458 1.00 0.00 H new ATOM 0 HA HIS A 6 9.804 -3.017 2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.712 -1.192 -0.096 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.297 -1.694 0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.896 -3.659 -0.352 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.194 -6.036 -1.491 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.634 -5.937 -1.451 1.00 0.00 H new ATOM 91 N ARG A 7 10.586 0.213 2.335 1.00 0.00 N ATOM 92 CA ARG A 7 11.324 1.285 3.027 1.00 0.00 C ATOM 93 C ARG A 7 11.660 2.400 2.030 1.00 0.00 C ATOM 94 O ARG A 7 11.852 2.136 0.844 1.00 0.00 O ATOM 95 CB ARG A 7 12.641 0.793 3.655 1.00 0.00 C ATOM 96 CG ARG A 7 12.431 0.533 5.149 1.00 0.00 C ATOM 97 CD ARG A 7 13.476 -0.465 5.655 1.00 0.00 C ATOM 98 NE ARG A 7 14.522 0.225 6.412 1.00 0.00 N ATOM 99 CZ ARG A 7 14.273 0.825 7.585 1.00 0.00 C ATOM 100 NH1 ARG A 7 13.070 0.826 8.108 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.247 1.423 8.216 1.00 0.00 N ATOM 0 H ARG A 7 10.097 0.529 1.497 1.00 0.00 H new ATOM 0 HA ARG A 7 10.678 1.645 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.973 -0.119 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.425 1.537 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.509 1.468 5.704 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.428 0.142 5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.997 -1.214 6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.919 -0.995 4.812 1.00 0.00 H new ATOM 0 HE ARG A 7 15.470 0.250 6.035 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.302 0.364 7.621 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.903 1.289 9.002 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.185 1.430 7.816 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.070 1.883 9.109 1.00 0.00 H new ATOM 115 N PRO A 8 11.750 3.658 2.494 1.00 0.00 N ATOM 116 CA PRO A 8 12.080 4.790 1.611 1.00 0.00 C ATOM 117 C PRO A 8 13.584 4.953 1.413 1.00 0.00 C ATOM 118 O PRO A 8 14.153 6.015 1.668 1.00 0.00 O ATOM 119 CB PRO A 8 11.505 5.971 2.372 1.00 0.00 C ATOM 120 CG PRO A 8 11.432 5.568 3.842 1.00 0.00 C ATOM 121 CD PRO A 8 11.523 4.040 3.906 1.00 0.00 C ATOM 0 HA PRO A 8 11.683 4.669 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.133 6.853 2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.515 6.228 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.246 6.024 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.501 5.916 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.340 3.711 4.549 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.608 3.598 4.301 1.00 0.00 H new ATOM 129 N ASP A 9 14.215 3.882 0.956 1.00 0.00 N ATOM 130 CA ASP A 9 15.657 3.896 0.723 1.00 0.00 C ATOM 131 C ASP A 9 16.028 2.918 -0.393 1.00 0.00 C ATOM 132 O ASP A 9 16.941 2.102 -0.253 1.00 0.00 O ATOM 133 CB ASP A 9 16.406 3.514 2.003 1.00 0.00 C ATOM 134 CG ASP A 9 17.743 4.248 2.052 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.746 5.446 1.822 1.00 0.00 O ATOM 136 OD2 ASP A 9 18.743 3.602 2.319 1.00 0.00 O ATOM 0 H ASP A 9 13.758 2.996 0.739 1.00 0.00 H new ATOM 0 HA ASP A 9 15.944 4.904 0.425 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.807 3.770 2.877 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.570 2.437 2.033 1.00 0.00 H new ATOM 141 N LYS A 10 15.309 3.012 -1.510 1.00 0.00 N ATOM 142 CA LYS A 10 15.566 2.137 -2.647 1.00 0.00 C ATOM 143 C LYS A 10 16.990 2.331 -3.164 1.00 0.00 C ATOM 144 O LYS A 10 17.716 1.353 -3.223 1.00 0.00 O ATOM 145 CB LYS A 10 14.577 2.432 -3.776 1.00 0.00 C ATOM 146 CG LYS A 10 14.664 3.908 -4.171 1.00 0.00 C ATOM 147 CD LYS A 10 13.276 4.414 -4.574 1.00 0.00 C ATOM 148 CE LYS A 10 12.982 4.019 -6.025 1.00 0.00 C ATOM 149 NZ LYS A 10 13.131 5.213 -6.904 1.00 0.00 N ATOM 150 OXT LYS A 10 17.331 3.455 -3.492 1.00 0.00 O ATOM 0 H LYS A 10 14.551 3.680 -1.650 1.00 0.00 H new ATOM 0 HA LYS A 10 15.443 1.106 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.797 1.802 -4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.563 2.191 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.049 4.496 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.362 4.033 -4.999 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.519 3.993 -3.912 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.228 5.497 -4.465 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.665 3.231 -6.344 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.972 3.618 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.932 4.946 -7.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.463 5.951 -6.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.103 5.577 -6.834 1.00 0.00 H new TER 164 LYS A 10