USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 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+ -175:sc= 0.442 (180deg=0.428) USER MOD Single : A 1 SER OG : rot 180:sc= 0.182 USER MOD Single : A 3 HIS : no HD1:sc= -0.0283 X(o=-0.028,f=-0.075) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0878) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.335 -1.015 -6.777 1.00 0.00 N ATOM 2 CA SER A 1 -5.925 0.273 -7.367 1.00 0.00 C ATOM 3 C SER A 1 -4.401 0.426 -7.363 1.00 0.00 C ATOM 4 O SER A 1 -3.685 -0.525 -7.050 1.00 0.00 O ATOM 5 CB SER A 1 -6.625 1.437 -6.651 1.00 0.00 C ATOM 6 OG SER A 1 -6.509 2.634 -7.395 1.00 0.00 O ATOM 0 H1 SER A 1 -7.365 -1.127 -6.870 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.855 -1.793 -7.274 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.074 -1.034 -5.770 1.00 0.00 H new ATOM 0 HA SER A 1 -6.239 0.291 -8.411 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.678 1.197 -6.503 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.188 1.576 -5.662 1.00 0.00 H new ATOM 0 HG SER A 1 -6.964 3.360 -6.919 1.00 0.00 H new ATOM 14 N CYS A 2 -3.909 1.618 -7.724 1.00 0.00 N ATOM 15 CA CYS A 2 -2.485 1.904 -7.807 1.00 0.00 C ATOM 16 C CYS A 2 -1.895 2.234 -6.439 1.00 0.00 C ATOM 17 O CYS A 2 -2.540 2.857 -5.598 1.00 0.00 O ATOM 18 CB CYS A 2 -2.181 2.989 -8.842 1.00 0.00 C ATOM 19 SG CYS A 2 -2.046 2.478 -10.582 1.00 0.00 S ATOM 0 H CYS A 2 -4.500 2.413 -7.967 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.994 0.994 -8.153 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.962 3.747 -8.774 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.245 3.470 -8.559 1.00 0.00 H new ATOM 24 N HIS A 3 -0.653 1.782 -6.244 1.00 0.00 N ATOM 25 CA HIS A 3 0.112 1.888 -5.014 1.00 0.00 C ATOM 26 C HIS A 3 1.596 1.945 -5.377 1.00 0.00 C ATOM 27 O HIS A 3 1.974 1.623 -6.504 1.00 0.00 O ATOM 28 CB HIS A 3 -0.188 0.678 -4.120 1.00 0.00 C ATOM 29 CG HIS A 3 0.176 -0.635 -4.767 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.727 -1.325 -5.576 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.364 -1.318 -4.746 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.042 -2.377 -6.029 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.216 -2.420 -5.561 1.00 0.00 N ATOM 0 H HIS A 3 -0.133 1.309 -6.983 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.160 2.790 -4.465 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.360 0.780 -3.183 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.249 0.672 -3.869 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.251 -1.044 -4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.455 -3.115 -6.700 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.921 -3.127 -5.767 1.00 0.00 H new ATOM 41 N PHE A 4 2.439 2.333 -4.415 1.00 0.00 N ATOM 42 CA PHE A 4 3.882 2.392 -4.596 1.00 0.00 C ATOM 43 C PHE A 4 4.466 0.976 -4.574 1.00 0.00 C ATOM 44 O PHE A 4 4.970 0.517 -3.551 1.00 0.00 O ATOM 45 CB PHE A 4 4.502 3.298 -3.526 1.00 0.00 C ATOM 46 CG PHE A 4 3.987 4.725 -3.570 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.324 5.558 -4.654 1.00 0.00 C ATOM 48 CD2 PHE A 4 3.125 5.203 -2.564 1.00 0.00 C ATOM 49 CE1 PHE A 4 3.796 6.858 -4.736 1.00 0.00 C ATOM 50 CE2 PHE A 4 2.609 6.509 -2.641 1.00 0.00 C ATOM 51 CZ PHE A 4 2.938 7.334 -3.730 1.00 0.00 C ATOM 0 H PHE A 4 2.131 2.616 -3.485 1.00 0.00 H new ATOM 0 HA PHE A 4 4.121 2.826 -5.567 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.298 2.877 -2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.585 3.307 -3.651 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.990 5.197 -5.424 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.860 4.566 -1.733 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.050 7.492 -5.573 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.959 6.879 -1.862 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.532 8.333 -3.794 1.00 0.00 H new ATOM 61 N GLY A 5 4.381 0.293 -5.720 1.00 0.00 N ATOM 62 CA GLY A 5 4.895 -1.047 -5.943 1.00 0.00 C ATOM 63 C GLY A 5 6.342 -0.997 -6.445 1.00 0.00 C ATOM 64 O GLY A 5 7.005 0.031 -6.310 1.00 0.00 O ATOM 0 H GLY A 5 3.931 0.683 -6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.846 -1.619 -5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.270 -1.565 -6.671 1.00 0.00 H new ATOM 68 N PRO A 6 6.851 -2.100 -7.019 1.00 0.00 N ATOM 69 CA PRO A 6 8.242 -2.216 -7.432 1.00 0.00 C ATOM 70 C PRO A 6 8.569 -1.265 -8.585 1.00 0.00 C ATOM 71 O PRO A 6 9.613 -0.615 -8.560 1.00 0.00 O ATOM 72 CB PRO A 6 8.443 -3.686 -7.811 1.00 0.00 C ATOM 73 CG PRO A 6 7.042 -4.160 -8.191 1.00 0.00 C ATOM 74 CD PRO A 6 6.135 -3.340 -7.274 1.00 0.00 C ATOM 0 HA PRO A 6 8.923 -1.927 -6.632 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.140 -3.793 -8.642 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.848 -4.262 -6.979 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.825 -3.974 -9.243 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.920 -5.230 -8.025 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.172 -3.146 -7.747 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.932 -3.873 -6.345 1.00 0.00 H new ATOM 82 N LEU A 7 7.673 -1.162 -9.575 1.00 0.00 N ATOM 83 CA LEU A 7 7.841 -0.294 -10.733 1.00 0.00 C ATOM 84 C LEU A 7 7.041 0.996 -10.530 1.00 0.00 C ATOM 85 O LEU A 7 6.295 1.422 -11.410 1.00 0.00 O ATOM 86 CB LEU A 7 7.421 -1.042 -12.009 1.00 0.00 C ATOM 87 CG LEU A 7 8.160 -2.375 -12.225 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.637 -3.035 -13.506 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.677 -2.186 -12.335 1.00 0.00 C ATOM 0 H LEU A 7 6.800 -1.690 -9.588 1.00 0.00 H new ATOM 0 HA LEU A 7 8.889 -0.018 -10.845 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.349 -1.235 -11.968 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.596 -0.397 -12.870 1.00 0.00 H new ATOM 0 HG LEU A 7 7.969 -3.007 -11.358 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.156 -3.980 -13.666 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.567 -3.220 -13.409 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.816 -2.375 -14.355 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.154 -3.154 -12.487 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.902 -1.534 -13.179 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.055 -1.735 -11.417 1.00 0.00 H new ATOM 101 N GLY A 8 7.213 1.627 -9.361 1.00 0.00 N ATOM 102 CA GLY A 8 6.597 2.903 -9.039 1.00 0.00 C ATOM 103 C GLY A 8 5.103 2.740 -8.772 1.00 0.00 C ATOM 104 O GLY A 8 4.706 1.907 -7.962 1.00 0.00 O ATOM 0 H GLY A 8 7.792 1.254 -8.609 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.081 3.333 -8.162 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.748 3.601 -9.862 1.00 0.00 H new ATOM 108 N TRP A 9 4.277 3.550 -9.441 1.00 0.00 N ATOM 109 CA TRP A 9 2.844 3.617 -9.201 1.00 0.00 C ATOM 110 C TRP A 9 2.131 2.497 -9.968 1.00 0.00 C ATOM 111 O TRP A 9 1.600 2.721 -11.055 1.00 0.00 O ATOM 112 CB TRP A 9 2.358 5.026 -9.572 1.00 0.00 C ATOM 113 CG TRP A 9 0.987 5.404 -9.104 1.00 0.00 C ATOM 114 CD1 TRP A 9 -0.037 5.786 -9.899 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.482 5.496 -7.737 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.136 6.111 -9.131 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.870 5.947 -7.786 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.026 5.244 -6.458 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.645 6.125 -6.630 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.258 5.421 -5.293 1.00 0.00 C ATOM 121 CH2 TRP A 9 -1.076 5.857 -5.376 1.00 0.00 C ATOM 0 H TRP A 9 4.596 4.184 -10.174 1.00 0.00 H new ATOM 0 HA TRP A 9 2.608 3.454 -8.150 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.067 5.749 -9.169 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.387 5.122 -10.657 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.000 5.830 -10.977 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.028 6.431 -9.508 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.049 4.910 -6.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.668 6.464 -6.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.697 5.220 -4.327 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.661 5.985 -4.477 1.00 0.00 H new ATOM 132 N VAL A 10 2.143 1.284 -9.400 1.00 0.00 N ATOM 133 CA VAL A 10 1.673 0.058 -10.037 1.00 0.00 C ATOM 134 C VAL A 10 0.263 -0.264 -9.543 1.00 0.00 C ATOM 135 O VAL A 10 0.026 -0.241 -8.338 1.00 0.00 O ATOM 136 CB VAL A 10 2.632 -1.101 -9.701 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.148 -2.426 -10.304 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.043 -0.821 -10.228 1.00 0.00 C ATOM 0 H VAL A 10 2.492 1.130 -8.454 1.00 0.00 H new ATOM 0 HA VAL A 10 1.649 0.193 -11.118 1.00 0.00 H new ATOM 0 HB VAL A 10 2.651 -1.182 -8.614 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.849 -3.220 -10.047 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.163 -2.668 -9.906 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.088 -2.332 -11.388 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.698 -1.655 -9.976 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.010 -0.700 -11.311 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.427 0.092 -9.772 1.00 0.00 H new ATOM 148 N CYS A 11 -0.638 -0.614 -10.473 1.00 0.00 N ATOM 149 CA CYS A 11 -2.017 -1.011 -10.205 1.00 0.00 C ATOM 150 C CYS A 11 -2.132 -2.533 -10.222 1.00 0.00 C ATOM 151 O CYS A 11 -1.648 -3.186 -11.145 1.00 0.00 O ATOM 152 CB CYS A 11 -2.966 -0.402 -11.250 1.00 0.00 C ATOM 153 SG CYS A 11 -3.640 1.262 -10.947 1.00 0.00 S ATOM 0 H CYS A 11 -0.412 -0.627 -11.468 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.301 -0.640 -9.220 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.437 -0.377 -12.203 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.808 -1.084 -11.370 1.00 0.00 H new ATOM 158 N LYS A 12 -2.801 -3.075 -9.197 1.00 0.00 N ATOM 159 CA LYS A 12 -3.189 -4.474 -9.086 1.00 0.00 C ATOM 160 C LYS A 12 -4.615 -4.535 -8.531 1.00 0.00 C ATOM 161 O LYS A 12 -5.122 -3.556 -7.984 1.00 0.00 O ATOM 162 CB LYS A 12 -2.221 -5.232 -8.162 1.00 0.00 C ATOM 163 CG LYS A 12 -0.771 -5.289 -8.665 1.00 0.00 C ATOM 164 CD LYS A 12 -0.613 -6.193 -9.896 1.00 0.00 C ATOM 165 CE LYS A 12 0.820 -6.174 -10.439 1.00 0.00 C ATOM 166 NZ LYS A 12 1.797 -6.670 -9.454 1.00 0.00 N ATOM 0 H LYS A 12 -3.096 -2.522 -8.392 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.150 -4.948 -10.067 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.233 -4.760 -7.179 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.587 -6.250 -8.031 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.435 -4.282 -8.912 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.126 -5.653 -7.865 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.888 -7.215 -9.634 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.301 -5.868 -10.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.873 -6.785 -11.340 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.083 -5.157 -10.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.732 -6.751 -9.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.852 -6.006 -8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.497 -7.604 -9.108 1.00 0.00 H new HETATM 180 N NH2 A 13 -5.270 -5.689 -8.673 1.00 0.00 N TER 183 NH2 A 13