USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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+ 179:sc= 0.0136 (180deg=0.0126) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.0881 X(o=-0.088,f=-0.18) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= -0.0434 (180deg=-0.0434) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.742 -1.999 -7.679 1.00 0.00 N ATOM 2 CA SER A 1 -5.003 -1.379 -6.565 1.00 0.00 C ATOM 3 C SER A 1 -3.799 -0.587 -7.071 1.00 0.00 C ATOM 4 O SER A 1 -2.777 -1.178 -7.415 1.00 0.00 O ATOM 5 CB SER A 1 -4.571 -2.433 -5.538 1.00 0.00 C ATOM 6 OG SER A 1 -5.700 -3.129 -5.054 1.00 0.00 O ATOM 0 H1 SER A 1 -6.544 -2.544 -7.303 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.096 -1.257 -8.316 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.108 -2.634 -8.205 1.00 0.00 H new ATOM 0 HA SER A 1 -5.677 -0.680 -6.070 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.871 -3.132 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.048 -1.953 -4.711 1.00 0.00 H new ATOM 0 HG SER A 1 -5.415 -3.801 -4.400 1.00 0.00 H new ATOM 14 N CYS A 2 -3.931 0.744 -7.114 1.00 0.00 N ATOM 15 CA CYS A 2 -2.863 1.672 -7.456 1.00 0.00 C ATOM 16 C CYS A 2 -2.104 2.054 -6.187 1.00 0.00 C ATOM 17 O CYS A 2 -2.662 2.705 -5.304 1.00 0.00 O ATOM 18 CB CYS A 2 -3.447 2.897 -8.158 1.00 0.00 C ATOM 19 SG CYS A 2 -4.196 2.625 -9.788 1.00 0.00 S ATOM 0 H CYS A 2 -4.813 1.212 -6.904 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.161 1.202 -8.144 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.203 3.335 -7.506 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.654 3.636 -8.268 1.00 0.00 H new ATOM 24 N HIS A 3 -0.840 1.628 -6.098 1.00 0.00 N ATOM 25 CA HIS A 3 0.008 1.805 -4.927 1.00 0.00 C ATOM 26 C HIS A 3 1.468 1.941 -5.358 1.00 0.00 C ATOM 27 O HIS A 3 1.823 1.586 -6.480 1.00 0.00 O ATOM 28 CB HIS A 3 -0.172 0.609 -3.982 1.00 0.00 C ATOM 29 CG HIS A 3 0.138 -0.715 -4.636 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.874 -1.523 -5.154 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.347 -1.315 -4.870 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.235 -2.557 -5.707 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.098 -2.481 -5.564 1.00 0.00 N ATOM 0 H HIS A 3 -0.372 1.139 -6.861 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.279 2.715 -4.400 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.475 0.739 -3.114 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.198 0.595 -3.615 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.315 -0.944 -4.567 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.737 -3.368 -6.215 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.789 -3.152 -5.901 1.00 0.00 H new ATOM 41 N PHE A 4 2.318 2.434 -4.451 1.00 0.00 N ATOM 42 CA PHE A 4 3.754 2.524 -4.670 1.00 0.00 C ATOM 43 C PHE A 4 4.365 1.126 -4.572 1.00 0.00 C ATOM 44 O PHE A 4 4.668 0.653 -3.478 1.00 0.00 O ATOM 45 CB PHE A 4 4.379 3.490 -3.656 1.00 0.00 C ATOM 46 CG PHE A 4 3.863 4.912 -3.766 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.214 5.701 -4.877 1.00 0.00 C ATOM 48 CD2 PHE A 4 3.000 5.435 -2.784 1.00 0.00 C ATOM 49 CE1 PHE A 4 3.692 6.998 -5.016 1.00 0.00 C ATOM 50 CE2 PHE A 4 2.488 6.738 -2.917 1.00 0.00 C ATOM 51 CZ PHE A 4 2.827 7.516 -4.037 1.00 0.00 C ATOM 0 H PHE A 4 2.020 2.783 -3.540 1.00 0.00 H new ATOM 0 HA PHE A 4 3.958 2.918 -5.666 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.185 3.120 -2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.461 3.494 -3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.887 5.308 -5.625 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.731 4.835 -1.928 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.956 7.597 -5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.834 7.141 -2.158 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.423 8.512 -4.145 1.00 0.00 H new ATOM 61 N GLY A 5 4.524 0.466 -5.724 1.00 0.00 N ATOM 62 CA GLY A 5 5.069 -0.875 -5.849 1.00 0.00 C ATOM 63 C GLY A 5 6.512 -0.825 -6.357 1.00 0.00 C ATOM 64 O GLY A 5 7.111 0.249 -6.407 1.00 0.00 O ATOM 0 H GLY A 5 4.265 0.872 -6.623 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.035 -1.379 -4.883 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.456 -1.460 -6.535 1.00 0.00 H new ATOM 68 N PRO A 6 7.086 -1.979 -6.739 1.00 0.00 N ATOM 69 CA PRO A 6 8.460 -2.071 -7.211 1.00 0.00 C ATOM 70 C PRO A 6 8.663 -1.297 -8.516 1.00 0.00 C ATOM 71 O PRO A 6 9.702 -0.663 -8.691 1.00 0.00 O ATOM 72 CB PRO A 6 8.745 -3.567 -7.372 1.00 0.00 C ATOM 73 CG PRO A 6 7.361 -4.179 -7.586 1.00 0.00 C ATOM 74 CD PRO A 6 6.456 -3.289 -6.735 1.00 0.00 C ATOM 0 HA PRO A 6 9.156 -1.617 -6.506 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.403 -3.760 -8.219 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.233 -3.979 -6.489 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.071 -4.163 -8.636 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.325 -5.219 -7.261 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.449 -3.242 -7.150 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.365 -3.678 -5.721 1.00 0.00 H new ATOM 82 N LEU A 7 7.667 -1.320 -9.412 1.00 0.00 N ATOM 83 CA LEU A 7 7.713 -0.623 -10.691 1.00 0.00 C ATOM 84 C LEU A 7 6.939 0.693 -10.580 1.00 0.00 C ATOM 85 O LEU A 7 6.040 0.968 -11.374 1.00 0.00 O ATOM 86 CB LEU A 7 7.159 -1.534 -11.800 1.00 0.00 C ATOM 87 CG LEU A 7 7.886 -2.886 -11.919 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.227 -3.711 -13.030 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.378 -2.719 -12.229 1.00 0.00 C ATOM 0 H LEU A 7 6.798 -1.832 -9.261 1.00 0.00 H new ATOM 0 HA LEU A 7 8.743 -0.381 -10.954 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.101 -1.717 -11.611 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.227 -1.011 -12.754 1.00 0.00 H new ATOM 0 HG LEU A 7 7.806 -3.394 -10.958 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.736 -4.671 -13.121 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.178 -3.878 -12.786 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.298 -3.172 -13.975 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.846 -3.700 -12.303 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.496 -2.188 -13.174 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.854 -2.149 -11.431 1.00 0.00 H new ATOM 101 N GLY A 8 7.313 1.519 -9.594 1.00 0.00 N ATOM 102 CA GLY A 8 6.767 2.852 -9.405 1.00 0.00 C ATOM 103 C GLY A 8 5.313 2.784 -8.950 1.00 0.00 C ATOM 104 O GLY A 8 5.008 2.125 -7.959 1.00 0.00 O ATOM 0 H GLY A 8 8.015 1.267 -8.899 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.359 3.391 -8.665 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.835 3.413 -10.337 1.00 0.00 H new ATOM 108 N TRP A 9 4.418 3.467 -9.671 1.00 0.00 N ATOM 109 CA TRP A 9 2.997 3.497 -9.365 1.00 0.00 C ATOM 110 C TRP A 9 2.317 2.308 -10.045 1.00 0.00 C ATOM 111 O TRP A 9 2.007 2.361 -11.234 1.00 0.00 O ATOM 112 CB TRP A 9 2.416 4.847 -9.799 1.00 0.00 C ATOM 113 CG TRP A 9 1.017 5.127 -9.343 1.00 0.00 C ATOM 114 CD1 TRP A 9 -0.040 5.365 -10.150 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.509 5.243 -7.979 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.159 5.639 -9.391 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.873 5.584 -8.041 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.075 5.102 -6.692 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.653 5.777 -6.890 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.298 5.278 -5.532 1.00 0.00 C ATOM 121 CH2 TRP A 9 -1.061 5.617 -5.628 1.00 0.00 C ATOM 0 H TRP A 9 4.670 4.018 -10.491 1.00 0.00 H new ATOM 0 HA TRP A 9 2.822 3.402 -8.293 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.066 5.639 -9.426 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.442 4.900 -10.887 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.013 5.344 -11.229 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.078 5.854 -9.777 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.122 4.855 -6.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.696 6.045 -6.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.751 5.151 -4.560 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.649 5.754 -4.733 1.00 0.00 H new ATOM 132 N VAL A 10 2.118 1.227 -9.285 1.00 0.00 N ATOM 133 CA VAL A 10 1.675 -0.065 -9.785 1.00 0.00 C ATOM 134 C VAL A 10 0.174 -0.208 -9.536 1.00 0.00 C ATOM 135 O VAL A 10 -0.254 -0.352 -8.392 1.00 0.00 O ATOM 136 CB VAL A 10 2.481 -1.183 -9.100 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.998 -2.568 -9.545 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.969 -1.057 -9.449 1.00 0.00 C ATOM 0 H VAL A 10 2.267 1.234 -8.276 1.00 0.00 H new ATOM 0 HA VAL A 10 1.849 -0.142 -10.858 1.00 0.00 H new ATOM 0 HB VAL A 10 2.334 -1.077 -8.025 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.586 -3.337 -9.044 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.947 -2.688 -9.284 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.117 -2.665 -10.624 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.527 -1.854 -8.958 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.098 -1.136 -10.528 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.342 -0.091 -9.109 1.00 0.00 H new ATOM 148 N CYS A 11 -0.605 -0.189 -10.626 1.00 0.00 N ATOM 149 CA CYS A 11 -2.050 -0.358 -10.636 1.00 0.00 C ATOM 150 C CYS A 11 -2.397 -1.794 -11.023 1.00 0.00 C ATOM 151 O CYS A 11 -2.342 -2.153 -12.198 1.00 0.00 O ATOM 152 CB CYS A 11 -2.681 0.649 -11.602 1.00 0.00 C ATOM 153 SG CYS A 11 -2.633 2.391 -11.091 1.00 0.00 S ATOM 0 H CYS A 11 -0.221 -0.049 -11.561 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.452 -0.169 -9.640 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.178 0.561 -12.565 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.722 0.367 -11.759 1.00 0.00 H new ATOM 158 N LYS A 12 -2.797 -2.599 -10.030 1.00 0.00 N ATOM 159 CA LYS A 12 -3.325 -3.939 -10.241 1.00 0.00 C ATOM 160 C LYS A 12 -4.792 -3.826 -10.666 1.00 0.00 C ATOM 161 O LYS A 12 -5.702 -4.125 -9.896 1.00 0.00 O ATOM 162 CB LYS A 12 -3.179 -4.767 -8.954 1.00 0.00 C ATOM 163 CG LYS A 12 -1.725 -5.079 -8.579 1.00 0.00 C ATOM 164 CD LYS A 12 -1.068 -6.042 -9.579 1.00 0.00 C ATOM 165 CE LYS A 12 0.189 -6.694 -8.994 1.00 0.00 C ATOM 166 NZ LYS A 12 1.216 -5.699 -8.648 1.00 0.00 N ATOM 0 H LYS A 12 -2.760 -2.328 -9.047 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.767 -4.447 -11.027 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.649 -4.228 -8.131 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.723 -5.704 -9.073 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.154 -4.152 -8.540 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.694 -5.516 -7.581 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.782 -6.816 -9.862 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.808 -5.501 -10.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.079 -7.263 -8.104 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.599 -7.402 -9.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.049 -6.182 -8.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.491 -5.173 -9.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.835 -5.038 -7.941 1.00 0.00 H new HETATM 180 N NH2 A 13 -5.025 -3.382 -11.903 1.00 0.00 N TER 183 NH2 A 13