USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 SER N :NH3+ -145:sc= 0.0063 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0347 USER MOD Single : A 3 HIS : no HE2:sc= 0.577 K(o=0.58,f=-2.7!) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0413) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.590 -1.476 -5.589 1.00 0.00 N ATOM 2 CA SER A 1 -4.963 -1.677 -6.907 1.00 0.00 C ATOM 3 C SER A 1 -3.794 -0.715 -7.125 1.00 0.00 C ATOM 4 O SER A 1 -2.652 -1.152 -7.236 1.00 0.00 O ATOM 5 CB SER A 1 -6.001 -1.567 -8.031 1.00 0.00 C ATOM 6 OG SER A 1 -6.683 -0.330 -7.966 1.00 0.00 O ATOM 0 H1 SER A 1 -5.911 -2.391 -5.214 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.898 -1.057 -4.935 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.405 -0.837 -5.686 1.00 0.00 H new ATOM 0 HA SER A 1 -4.555 -2.687 -6.930 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.508 -1.665 -8.998 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.716 -2.386 -7.953 1.00 0.00 H new ATOM 0 HG SER A 1 -7.339 -0.280 -8.692 1.00 0.00 H new ATOM 14 N CYS A 2 -4.095 0.586 -7.195 1.00 0.00 N ATOM 15 CA CYS A 2 -3.135 1.660 -7.413 1.00 0.00 C ATOM 16 C CYS A 2 -2.437 2.033 -6.105 1.00 0.00 C ATOM 17 O CYS A 2 -2.985 2.773 -5.290 1.00 0.00 O ATOM 18 CB CYS A 2 -3.844 2.845 -8.069 1.00 0.00 C ATOM 19 SG CYS A 2 -4.477 2.564 -9.750 1.00 0.00 S ATOM 0 H CYS A 2 -5.051 0.927 -7.097 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.350 1.328 -8.092 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.678 3.141 -7.433 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.151 3.686 -8.099 1.00 0.00 H new ATOM 24 N HIS A 3 -1.215 1.517 -5.933 1.00 0.00 N ATOM 25 CA HIS A 3 -0.323 1.780 -4.812 1.00 0.00 C ATOM 26 C HIS A 3 1.103 1.918 -5.349 1.00 0.00 C ATOM 27 O HIS A 3 1.374 1.525 -6.481 1.00 0.00 O ATOM 28 CB HIS A 3 -0.409 0.629 -3.799 1.00 0.00 C ATOM 29 CG HIS A 3 0.171 -0.673 -4.303 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.363 -1.332 -5.408 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.248 -1.386 -3.847 1.00 0.00 C ATOM 32 CE1 HIS A 3 0.421 -2.396 -5.592 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.403 -2.475 -4.681 1.00 0.00 N ATOM 0 H HIS A 3 -0.806 0.873 -6.610 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.612 2.701 -4.306 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.113 0.920 -2.888 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.454 0.471 -3.531 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -1.178 -1.060 -5.958 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.862 -1.141 -2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.281 -3.114 -6.386 1.00 0.00 H new ATOM 41 N PHE A 4 2.028 2.446 -4.539 1.00 0.00 N ATOM 42 CA PHE A 4 3.436 2.471 -4.910 1.00 0.00 C ATOM 43 C PHE A 4 4.033 1.082 -4.682 1.00 0.00 C ATOM 44 O PHE A 4 3.807 0.483 -3.632 1.00 0.00 O ATOM 45 CB PHE A 4 4.193 3.539 -4.115 1.00 0.00 C ATOM 46 CG PHE A 4 5.605 3.752 -4.626 1.00 0.00 C ATOM 47 CD1 PHE A 4 6.653 2.931 -4.169 1.00 0.00 C ATOM 48 CD2 PHE A 4 5.840 4.665 -5.672 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.926 3.017 -4.759 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.118 4.763 -6.249 1.00 0.00 C ATOM 51 CZ PHE A 4 8.159 3.933 -5.799 1.00 0.00 C ATOM 0 H PHE A 4 1.823 2.858 -3.629 1.00 0.00 H new ATOM 0 HA PHE A 4 3.530 2.732 -5.964 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.646 4.480 -4.165 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.230 3.248 -3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.479 2.233 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.037 5.291 -6.032 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.725 2.379 -4.413 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.300 5.477 -7.039 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.137 3.999 -6.252 1.00 0.00 H new ATOM 61 N GLY A 5 4.791 0.575 -5.660 1.00 0.00 N ATOM 62 CA GLY A 5 5.389 -0.749 -5.614 1.00 0.00 C ATOM 63 C GLY A 5 6.711 -0.783 -6.384 1.00 0.00 C ATOM 64 O GLY A 5 7.288 0.268 -6.662 1.00 0.00 O ATOM 0 H GLY A 5 5.005 1.087 -6.516 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.561 -1.038 -4.577 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.699 -1.478 -6.038 1.00 0.00 H new ATOM 68 N PRO A 6 7.205 -1.989 -6.716 1.00 0.00 N ATOM 69 CA PRO A 6 8.480 -2.208 -7.387 1.00 0.00 C ATOM 70 C PRO A 6 8.656 -1.381 -8.663 1.00 0.00 C ATOM 71 O PRO A 6 9.714 -0.789 -8.867 1.00 0.00 O ATOM 72 CB PRO A 6 8.539 -3.710 -7.676 1.00 0.00 C ATOM 73 CG PRO A 6 7.706 -4.304 -6.543 1.00 0.00 C ATOM 74 CD PRO A 6 6.601 -3.264 -6.363 1.00 0.00 C ATOM 0 HA PRO A 6 9.299 -1.878 -6.749 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.122 -3.951 -8.654 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.563 -4.084 -7.665 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.303 -5.282 -6.805 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.293 -4.434 -5.634 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.747 -3.484 -7.003 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.235 -3.254 -5.336 1.00 0.00 H new ATOM 82 N LEU A 7 7.618 -1.329 -9.508 1.00 0.00 N ATOM 83 CA LEU A 7 7.663 -0.653 -10.798 1.00 0.00 C ATOM 84 C LEU A 7 7.020 0.727 -10.660 1.00 0.00 C ATOM 85 O LEU A 7 6.035 1.036 -11.329 1.00 0.00 O ATOM 86 CB LEU A 7 6.961 -1.515 -11.861 1.00 0.00 C ATOM 87 CG LEU A 7 7.535 -2.937 -11.994 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.748 -3.695 -13.069 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.023 -2.931 -12.365 1.00 0.00 C ATOM 0 H LEU A 7 6.717 -1.762 -9.307 1.00 0.00 H new ATOM 0 HA LEU A 7 8.695 -0.515 -11.121 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.901 -1.584 -11.616 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.033 -1.014 -12.826 1.00 0.00 H new ATOM 0 HG LEU A 7 7.440 -3.427 -11.025 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.148 -4.704 -13.170 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.698 -3.748 -12.781 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.837 -3.173 -14.021 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.382 -3.957 -12.447 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.158 -2.422 -13.319 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.588 -2.410 -11.593 1.00 0.00 H new ATOM 101 N GLY A 8 7.598 1.559 -9.785 1.00 0.00 N ATOM 102 CA GLY A 8 7.132 2.909 -9.521 1.00 0.00 C ATOM 103 C GLY A 8 5.715 2.877 -8.957 1.00 0.00 C ATOM 104 O GLY A 8 5.488 2.297 -7.898 1.00 0.00 O ATOM 0 H GLY A 8 8.417 1.300 -9.235 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.801 3.401 -8.815 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.152 3.495 -10.440 1.00 0.00 H new ATOM 108 N TRP A 9 4.760 3.475 -9.679 1.00 0.00 N ATOM 109 CA TRP A 9 3.347 3.392 -9.348 1.00 0.00 C ATOM 110 C TRP A 9 2.753 2.157 -10.022 1.00 0.00 C ATOM 111 O TRP A 9 2.926 1.966 -11.225 1.00 0.00 O ATOM 112 CB TRP A 9 2.630 4.673 -9.776 1.00 0.00 C ATOM 113 CG TRP A 9 1.238 4.803 -9.243 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.101 4.735 -9.971 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.815 5.014 -7.863 1.00 0.00 C ATOM 116 NE1 TRP A 9 -0.992 4.911 -9.149 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.608 5.087 -7.834 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.491 5.165 -6.632 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.322 5.304 -6.645 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.783 5.371 -5.434 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.621 5.438 -5.438 1.00 0.00 C ATOM 0 H TRP A 9 4.955 4.031 -10.512 1.00 0.00 H new ATOM 0 HA TRP A 9 3.217 3.294 -8.270 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.215 5.531 -9.446 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.595 4.710 -10.865 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.056 4.568 -11.037 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.960 4.911 -9.471 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.570 5.122 -6.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.400 5.367 -6.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.322 5.478 -4.504 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.158 5.592 -4.514 1.00 0.00 H new ATOM 132 N VAL A 10 2.080 1.312 -9.234 1.00 0.00 N ATOM 133 CA VAL A 10 1.611 -0.005 -9.632 1.00 0.00 C ATOM 134 C VAL A 10 0.098 -0.071 -9.426 1.00 0.00 C ATOM 135 O VAL A 10 -0.364 -0.122 -8.288 1.00 0.00 O ATOM 136 CB VAL A 10 2.347 -1.078 -8.804 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.876 -2.487 -9.190 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.865 -0.989 -9.017 1.00 0.00 C ATOM 0 H VAL A 10 1.842 1.541 -8.269 1.00 0.00 H new ATOM 0 HA VAL A 10 1.823 -0.191 -10.685 1.00 0.00 H new ATOM 0 HB VAL A 10 2.116 -0.892 -7.755 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.410 -3.226 -8.592 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.805 -2.576 -9.006 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.078 -2.661 -10.247 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.361 -1.756 -8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.094 -1.143 -10.072 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.219 -0.005 -8.708 1.00 0.00 H new ATOM 148 N CYS A 11 -0.663 -0.107 -10.528 1.00 0.00 N ATOM 149 CA CYS A 11 -2.107 -0.302 -10.528 1.00 0.00 C ATOM 150 C CYS A 11 -2.404 -1.764 -10.848 1.00 0.00 C ATOM 151 O CYS A 11 -2.628 -2.129 -12.001 1.00 0.00 O ATOM 152 CB CYS A 11 -2.778 0.669 -11.505 1.00 0.00 C ATOM 153 SG CYS A 11 -2.841 2.408 -10.978 1.00 0.00 S ATOM 0 H CYS A 11 -0.275 0.002 -11.465 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.523 -0.081 -9.545 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.251 0.617 -12.458 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.797 0.327 -11.685 1.00 0.00 H new ATOM 158 N LYS A 12 -2.411 -2.593 -9.797 1.00 0.00 N ATOM 159 CA LYS A 12 -2.694 -4.016 -9.875 1.00 0.00 C ATOM 160 C LYS A 12 -4.211 -4.215 -9.955 1.00 0.00 C ATOM 161 O LYS A 12 -4.861 -4.573 -8.976 1.00 0.00 O ATOM 162 CB LYS A 12 -2.056 -4.716 -8.665 1.00 0.00 C ATOM 163 CG LYS A 12 -2.133 -6.244 -8.777 1.00 0.00 C ATOM 164 CD LYS A 12 -1.447 -6.896 -7.569 1.00 0.00 C ATOM 165 CE LYS A 12 -1.444 -8.426 -7.670 1.00 0.00 C ATOM 166 NZ LYS A 12 -2.806 -8.986 -7.627 1.00 0.00 N ATOM 0 H LYS A 12 -2.214 -2.276 -8.848 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.262 -4.463 -10.771 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.013 -4.411 -8.578 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.559 -4.394 -7.753 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.175 -6.561 -8.828 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.654 -6.574 -9.699 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.421 -6.535 -7.496 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.958 -6.594 -6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.958 -8.727 -8.598 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.855 -8.842 -6.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.754 -10.024 -7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.298 -8.638 -6.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.329 -8.691 -8.476 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.784 -3.964 -11.134 1.00 0.00 N TER 183 NH2 A 13