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+ -176:sc= 0.935 (180deg=0.925) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.0175 X(o=-0.017,f=-0.4) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.356 -1.290 -7.782 1.00 0.00 N ATOM 2 CA SER A 1 -6.388 -0.803 -6.785 1.00 0.00 C ATOM 3 C SER A 1 -5.203 -0.112 -7.455 1.00 0.00 C ATOM 4 O SER A 1 -4.761 -0.553 -8.513 1.00 0.00 O ATOM 5 CB SER A 1 -5.900 -1.959 -5.907 1.00 0.00 C ATOM 6 OG SER A 1 -7.008 -2.611 -5.320 1.00 0.00 O ATOM 0 H1 SER A 1 -8.182 -1.694 -7.296 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.662 -0.499 -8.384 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.909 -2.021 -8.371 1.00 0.00 H new ATOM 0 HA SER A 1 -6.894 -0.070 -6.157 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.325 -2.666 -6.506 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.234 -1.583 -5.131 1.00 0.00 H new ATOM 0 HG SER A 1 -6.693 -3.351 -4.760 1.00 0.00 H new ATOM 14 N CYS A 2 -4.695 0.956 -6.829 1.00 0.00 N ATOM 15 CA CYS A 2 -3.506 1.682 -7.251 1.00 0.00 C ATOM 16 C CYS A 2 -2.693 2.039 -6.009 1.00 0.00 C ATOM 17 O CYS A 2 -3.257 2.414 -4.982 1.00 0.00 O ATOM 18 CB CYS A 2 -3.885 2.925 -8.056 1.00 0.00 C ATOM 19 SG CYS A 2 -4.316 2.653 -9.797 1.00 0.00 S ATOM 0 H CYS A 2 -5.119 1.346 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.900 1.058 -7.908 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.731 3.406 -7.565 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.052 3.627 -8.015 1.00 0.00 H new ATOM 24 N HIS A 3 -1.371 1.871 -6.105 1.00 0.00 N ATOM 25 CA HIS A 3 -0.442 1.933 -4.987 1.00 0.00 C ATOM 26 C HIS A 3 0.973 2.175 -5.516 1.00 0.00 C ATOM 27 O HIS A 3 1.187 2.207 -6.725 1.00 0.00 O ATOM 28 CB HIS A 3 -0.525 0.599 -4.226 1.00 0.00 C ATOM 29 CG HIS A 3 -0.363 -0.605 -5.126 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.451 -1.154 -5.810 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.770 -1.289 -5.480 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.927 -2.125 -6.561 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.398 -2.254 -6.392 1.00 0.00 N ATOM 0 H HIS A 3 -0.909 1.682 -6.995 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.695 2.751 -4.313 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.247 0.577 -3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.486 0.537 -3.715 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.769 -1.106 -5.113 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.507 -2.741 -7.233 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.009 -2.932 -6.848 1.00 0.00 H new ATOM 41 N PHE A 4 1.948 2.320 -4.611 1.00 0.00 N ATOM 42 CA PHE A 4 3.359 2.333 -4.968 1.00 0.00 C ATOM 43 C PHE A 4 3.903 0.913 -4.820 1.00 0.00 C ATOM 44 O PHE A 4 3.581 0.232 -3.846 1.00 0.00 O ATOM 45 CB PHE A 4 4.131 3.321 -4.088 1.00 0.00 C ATOM 46 CG PHE A 4 5.564 3.517 -4.544 1.00 0.00 C ATOM 47 CD1 PHE A 4 6.574 2.643 -4.100 1.00 0.00 C ATOM 48 CD2 PHE A 4 5.861 4.484 -5.524 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.870 2.730 -4.636 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.162 4.583 -6.046 1.00 0.00 C ATOM 51 CZ PHE A 4 8.164 3.700 -5.609 1.00 0.00 C ATOM 0 H PHE A 4 1.774 2.431 -3.612 1.00 0.00 H new ATOM 0 HA PHE A 4 3.482 2.663 -5.999 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.618 4.283 -4.093 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.128 2.963 -3.058 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.352 1.903 -3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.087 5.151 -5.875 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.640 2.051 -4.300 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.392 5.338 -6.783 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.160 3.767 -6.021 1.00 0.00 H new ATOM 61 N GLY A 5 4.716 0.464 -5.782 1.00 0.00 N ATOM 62 CA GLY A 5 5.268 -0.880 -5.813 1.00 0.00 C ATOM 63 C GLY A 5 6.642 -0.897 -6.487 1.00 0.00 C ATOM 64 O GLY A 5 7.259 0.155 -6.654 1.00 0.00 O ATOM 0 H GLY A 5 5.009 1.040 -6.571 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.353 -1.265 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.589 -1.543 -6.349 1.00 0.00 H new ATOM 68 N PRO A 6 7.135 -2.090 -6.865 1.00 0.00 N ATOM 69 CA PRO A 6 8.447 -2.291 -7.467 1.00 0.00 C ATOM 70 C PRO A 6 8.709 -1.396 -8.680 1.00 0.00 C ATOM 71 O PRO A 6 9.783 -0.807 -8.785 1.00 0.00 O ATOM 72 CB PRO A 6 8.504 -3.776 -7.839 1.00 0.00 C ATOM 73 CG PRO A 6 7.585 -4.419 -6.802 1.00 0.00 C ATOM 74 CD PRO A 6 6.487 -3.371 -6.635 1.00 0.00 C ATOM 0 HA PRO A 6 9.230 -2.012 -6.762 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.153 -3.952 -8.856 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.519 -4.169 -7.780 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.186 -5.372 -7.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.105 -4.614 -5.864 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.677 -3.534 -7.346 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.050 -3.416 -5.638 1.00 0.00 H new ATOM 82 N LEU A 7 7.726 -1.284 -9.583 1.00 0.00 N ATOM 83 CA LEU A 7 7.858 -0.544 -10.831 1.00 0.00 C ATOM 84 C LEU A 7 7.222 0.836 -10.662 1.00 0.00 C ATOM 85 O LEU A 7 6.277 1.188 -11.366 1.00 0.00 O ATOM 86 CB LEU A 7 7.212 -1.340 -11.977 1.00 0.00 C ATOM 87 CG LEU A 7 7.778 -2.761 -12.150 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.051 -3.451 -13.310 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.286 -2.757 -12.428 1.00 0.00 C ATOM 0 H LEU A 7 6.808 -1.712 -9.460 1.00 0.00 H new ATOM 0 HA LEU A 7 8.909 -0.404 -11.083 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.139 -1.407 -11.799 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.347 -0.790 -12.909 1.00 0.00 H new ATOM 0 HG LEU A 7 7.618 -3.299 -11.216 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.446 -4.459 -13.439 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.985 -3.505 -13.091 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.204 -2.881 -14.226 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.638 -3.782 -12.542 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.486 -2.201 -13.344 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.808 -2.285 -11.596 1.00 0.00 H new ATOM 101 N GLY A 8 7.761 1.621 -9.721 1.00 0.00 N ATOM 102 CA GLY A 8 7.290 2.963 -9.423 1.00 0.00 C ATOM 103 C GLY A 8 5.859 2.908 -8.898 1.00 0.00 C ATOM 104 O GLY A 8 5.597 2.246 -7.897 1.00 0.00 O ATOM 0 H GLY A 8 8.548 1.330 -9.141 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.940 3.430 -8.683 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.334 3.580 -10.320 1.00 0.00 H new ATOM 108 N TRP A 9 4.929 3.575 -9.590 1.00 0.00 N ATOM 109 CA TRP A 9 3.510 3.471 -9.294 1.00 0.00 C ATOM 110 C TRP A 9 2.943 2.248 -10.013 1.00 0.00 C ATOM 111 O TRP A 9 3.147 2.092 -11.216 1.00 0.00 O ATOM 112 CB TRP A 9 2.785 4.754 -9.702 1.00 0.00 C ATOM 113 CG TRP A 9 1.389 4.850 -9.173 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.256 4.653 -9.882 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.961 5.119 -7.805 1.00 0.00 C ATOM 116 NE1 TRP A 9 -0.842 4.800 -9.060 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.463 5.076 -7.761 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.633 5.388 -6.593 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.182 5.295 -6.576 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.922 5.597 -5.396 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.483 5.549 -5.386 1.00 0.00 C ATOM 0 H TRP A 9 5.146 4.199 -10.368 1.00 0.00 H new ATOM 0 HA TRP A 9 3.361 3.346 -8.222 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.357 5.612 -9.350 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.757 4.815 -10.790 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.216 4.416 -10.935 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.810 4.716 -9.372 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.712 5.434 -6.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.262 5.268 -6.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.459 5.795 -4.480 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.023 5.707 -4.464 1.00 0.00 H new ATOM 132 N VAL A 10 2.254 1.377 -9.268 1.00 0.00 N ATOM 133 CA VAL A 10 1.731 0.104 -9.744 1.00 0.00 C ATOM 134 C VAL A 10 0.234 0.048 -9.441 1.00 0.00 C ATOM 135 O VAL A 10 -0.195 0.464 -8.368 1.00 0.00 O ATOM 136 CB VAL A 10 2.492 -1.049 -9.061 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.969 -2.416 -9.524 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.994 -0.971 -9.367 1.00 0.00 C ATOM 0 H VAL A 10 2.041 1.550 -8.286 1.00 0.00 H new ATOM 0 HA VAL A 10 1.872 0.005 -10.820 1.00 0.00 H new ATOM 0 HB VAL A 10 2.328 -0.945 -7.988 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.527 -3.208 -9.024 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.911 -2.504 -9.275 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.097 -2.508 -10.603 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.509 -1.795 -8.874 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.150 -1.038 -10.444 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.391 -0.024 -9.001 1.00 0.00 H new ATOM 148 N CYS A 11 -0.557 -0.478 -10.382 1.00 0.00 N ATOM 149 CA CYS A 11 -1.986 -0.699 -10.211 1.00 0.00 C ATOM 150 C CYS A 11 -2.320 -2.140 -10.585 1.00 0.00 C ATOM 151 O CYS A 11 -1.668 -2.727 -11.448 1.00 0.00 O ATOM 152 CB CYS A 11 -2.789 0.291 -11.062 1.00 0.00 C ATOM 153 SG CYS A 11 -2.561 2.055 -10.692 1.00 0.00 S ATOM 0 H CYS A 11 -0.211 -0.765 -11.297 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.257 -0.532 -9.168 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.532 0.127 -12.109 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.847 0.054 -10.952 1.00 0.00 H new ATOM 158 N LYS A 12 -3.327 -2.708 -9.911 1.00 0.00 N ATOM 159 CA LYS A 12 -3.792 -4.075 -10.099 1.00 0.00 C ATOM 160 C LYS A 12 -5.320 -4.093 -10.024 1.00 0.00 C ATOM 161 O LYS A 12 -5.922 -3.290 -9.314 1.00 0.00 O ATOM 162 CB LYS A 12 -3.196 -4.993 -9.021 1.00 0.00 C ATOM 163 CG LYS A 12 -1.678 -5.171 -9.176 1.00 0.00 C ATOM 164 CD LYS A 12 -1.067 -6.018 -8.051 1.00 0.00 C ATOM 165 CE LYS A 12 -1.548 -7.474 -8.078 1.00 0.00 C ATOM 166 NZ LYS A 12 -0.839 -8.293 -7.078 1.00 0.00 N ATOM 0 H LYS A 12 -3.854 -2.206 -9.197 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.469 -4.440 -11.074 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.412 -4.579 -8.036 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.680 -5.968 -9.070 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.467 -5.642 -10.136 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.200 -4.191 -9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.020 -5.997 -8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.321 -5.574 -7.089 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.620 -7.508 -7.885 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.390 -7.893 -9.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.187 -9.272 -7.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.181 -8.279 -7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.011 -7.906 -6.128 1.00 0.00 H new HETATM 180 N NH2 A 13 -5.952 -5.013 -10.755 1.00 0.00 N TER 183 NH2 A 13