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 Set 1.1: A 1 SER N :NH3+ -142:sc= 0.00783 (180deg=0) USER MOD Set 1.2: A 3 HIS : no HD1:sc= 0.991 K(o=2,f=-8.7!) USER MOD Set 1.3: A 12 LYS NZ :NH3+ 161:sc= 0.999 (180deg=-0.527) USER MOD Single : A 1 SER OG : rot 180:sc= 0.266 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.872 0.796 -6.698 1.00 0.00 N ATOM 2 CA SER A 1 -6.541 1.651 -7.852 1.00 0.00 C ATOM 3 C SER A 1 -5.060 1.541 -8.216 1.00 0.00 C ATOM 4 O SER A 1 -4.711 0.820 -9.149 1.00 0.00 O ATOM 5 CB SER A 1 -6.975 3.104 -7.608 1.00 0.00 C ATOM 6 OG SER A 1 -6.434 3.607 -6.402 1.00 0.00 O ATOM 0 H1 SER A 1 -7.811 0.372 -6.838 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.161 0.042 -6.609 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.877 1.370 -5.831 1.00 0.00 H new ATOM 0 HA SER A 1 -7.105 1.292 -8.713 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.652 3.727 -8.442 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.063 3.159 -7.572 1.00 0.00 H new ATOM 0 HG SER A 1 -6.726 4.534 -6.274 1.00 0.00 H new ATOM 14 N CYS A 2 -4.199 2.237 -7.463 1.00 0.00 N ATOM 15 CA CYS A 2 -2.752 2.231 -7.617 1.00 0.00 C ATOM 16 C CYS A 2 -2.097 2.270 -6.239 1.00 0.00 C ATOM 17 O CYS A 2 -2.440 3.125 -5.422 1.00 0.00 O ATOM 18 CB CYS A 2 -2.302 3.430 -8.460 1.00 0.00 C ATOM 19 SG CYS A 2 -2.959 3.546 -10.149 1.00 0.00 S ATOM 0 H CYS A 2 -4.511 2.841 -6.702 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.447 1.320 -8.132 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.576 4.340 -7.927 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.214 3.412 -8.521 1.00 0.00 H new ATOM 24 N HIS A 3 -1.151 1.355 -5.996 1.00 0.00 N ATOM 25 CA HIS A 3 -0.301 1.338 -4.812 1.00 0.00 C ATOM 26 C HIS A 3 1.151 1.434 -5.272 1.00 0.00 C ATOM 27 O HIS A 3 1.505 0.866 -6.303 1.00 0.00 O ATOM 28 CB HIS A 3 -0.542 0.061 -3.996 1.00 0.00 C ATOM 29 CG HIS A 3 -0.094 -1.203 -4.687 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.905 -1.855 -5.613 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.091 -1.883 -4.579 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.177 -2.890 -6.038 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.027 -2.954 -5.446 1.00 0.00 N ATOM 0 H HIS A 3 -0.955 0.587 -6.638 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.536 2.182 -4.164 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.019 0.147 -3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.605 -0.018 -3.770 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.920 -1.628 -3.935 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.519 -3.599 -6.778 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.750 -3.655 -5.606 1.00 0.00 H new ATOM 41 N PHE A 4 1.996 2.152 -4.526 1.00 0.00 N ATOM 42 CA PHE A 4 3.398 2.275 -4.889 1.00 0.00 C ATOM 43 C PHE A 4 4.125 0.958 -4.610 1.00 0.00 C ATOM 44 O PHE A 4 3.835 0.286 -3.621 1.00 0.00 O ATOM 45 CB PHE A 4 4.049 3.455 -4.161 1.00 0.00 C ATOM 46 CG PHE A 4 5.384 3.840 -4.767 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.419 4.682 -5.894 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.570 3.235 -4.310 1.00 0.00 C ATOM 49 CE1 PHE A 4 6.637 4.942 -6.544 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.785 3.479 -4.974 1.00 0.00 C ATOM 51 CZ PHE A 4 7.820 4.335 -6.088 1.00 0.00 C ATOM 0 H PHE A 4 1.731 2.650 -3.676 1.00 0.00 H new ATOM 0 HA PHE A 4 3.474 2.481 -5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.378 4.313 -4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.190 3.198 -3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.507 5.130 -6.260 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.547 2.583 -3.449 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.664 5.608 -7.394 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.693 3.008 -4.627 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.755 4.526 -6.593 1.00 0.00 H new ATOM 61 N GLY A 5 5.056 0.589 -5.493 1.00 0.00 N ATOM 62 CA GLY A 5 5.795 -0.658 -5.417 1.00 0.00 C ATOM 63 C GLY A 5 7.055 -0.589 -6.284 1.00 0.00 C ATOM 64 O GLY A 5 7.480 0.502 -6.662 1.00 0.00 O ATOM 0 H GLY A 5 5.317 1.165 -6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.069 -0.862 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.163 -1.482 -5.748 1.00 0.00 H new ATOM 68 N PRO A 6 7.660 -1.749 -6.595 1.00 0.00 N ATOM 69 CA PRO A 6 8.891 -1.861 -7.368 1.00 0.00 C ATOM 70 C PRO A 6 8.850 -1.105 -8.698 1.00 0.00 C ATOM 71 O PRO A 6 9.801 -0.401 -9.031 1.00 0.00 O ATOM 72 CB PRO A 6 9.108 -3.363 -7.579 1.00 0.00 C ATOM 73 CG PRO A 6 8.443 -3.976 -6.348 1.00 0.00 C ATOM 74 CD PRO A 6 7.240 -3.060 -6.129 1.00 0.00 C ATOM 0 HA PRO A 6 9.717 -1.397 -6.828 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.648 -3.712 -8.503 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.167 -3.615 -7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.140 -5.008 -6.523 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.111 -3.981 -5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.371 -3.414 -6.684 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.956 -3.030 -5.077 1.00 0.00 H new ATOM 82 N LEU A 7 7.746 -1.238 -9.445 1.00 0.00 N ATOM 83 CA LEU A 7 7.587 -0.641 -10.764 1.00 0.00 C ATOM 84 C LEU A 7 6.776 0.648 -10.631 1.00 0.00 C ATOM 85 O LEU A 7 5.701 0.783 -11.214 1.00 0.00 O ATOM 86 CB LEU A 7 6.919 -1.649 -11.714 1.00 0.00 C ATOM 87 CG LEU A 7 7.666 -2.989 -11.834 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.898 -3.906 -12.792 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.101 -2.810 -12.345 1.00 0.00 C ATOM 0 H LEU A 7 6.932 -1.771 -9.140 1.00 0.00 H new ATOM 0 HA LEU A 7 8.558 -0.389 -11.189 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.904 -1.841 -11.367 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.838 -1.200 -12.704 1.00 0.00 H new ATOM 0 HG LEU A 7 7.724 -3.429 -10.838 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.421 -4.858 -12.882 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.894 -4.079 -12.404 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.831 -3.434 -13.772 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.587 -3.783 -12.413 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.081 -2.345 -13.331 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.656 -2.174 -11.655 1.00 0.00 H new ATOM 101 N GLY A 8 7.312 1.600 -9.856 1.00 0.00 N ATOM 102 CA GLY A 8 6.690 2.890 -9.607 1.00 0.00 C ATOM 103 C GLY A 8 5.311 2.705 -8.977 1.00 0.00 C ATOM 104 O GLY A 8 5.169 1.962 -8.009 1.00 0.00 O ATOM 0 H GLY A 8 8.207 1.485 -9.380 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.322 3.484 -8.946 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.598 3.443 -10.542 1.00 0.00 H new ATOM 108 N TRP A 9 4.291 3.350 -9.553 1.00 0.00 N ATOM 109 CA TRP A 9 2.903 3.116 -9.191 1.00 0.00 C ATOM 110 C TRP A 9 2.402 1.858 -9.895 1.00 0.00 C ATOM 111 O TRP A 9 2.330 1.816 -11.122 1.00 0.00 O ATOM 112 CB TRP A 9 2.056 4.344 -9.531 1.00 0.00 C ATOM 113 CG TRP A 9 2.249 5.482 -8.578 1.00 0.00 C ATOM 114 CD1 TRP A 9 3.004 6.582 -8.794 1.00 0.00 C ATOM 115 CD2 TRP A 9 1.730 5.615 -7.222 1.00 0.00 C ATOM 116 NE1 TRP A 9 2.986 7.390 -7.675 1.00 0.00 N ATOM 117 CE2 TRP A 9 2.217 6.836 -6.670 1.00 0.00 C ATOM 118 CE3 TRP A 9 0.904 4.821 -6.396 1.00 0.00 C ATOM 119 CZ2 TRP A 9 1.902 7.247 -5.367 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.576 5.228 -5.090 1.00 0.00 C ATOM 121 CH2 TRP A 9 1.077 6.436 -4.573 1.00 0.00 C ATOM 0 H TRP A 9 4.413 4.050 -10.285 1.00 0.00 H new ATOM 0 HA TRP A 9 2.819 2.955 -8.116 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.302 4.678 -10.539 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.004 4.060 -9.538 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.541 6.797 -9.706 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.477 8.281 -7.600 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.518 3.886 -6.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.290 8.177 -4.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.065 4.609 -4.480 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.827 6.739 -3.567 1.00 0.00 H new ATOM 132 N VAL A 10 2.050 0.844 -9.100 1.00 0.00 N ATOM 133 CA VAL A 10 1.583 -0.452 -9.557 1.00 0.00 C ATOM 134 C VAL A 10 0.059 -0.435 -9.461 1.00 0.00 C ATOM 135 O VAL A 10 -0.500 -0.489 -8.365 1.00 0.00 O ATOM 136 CB VAL A 10 2.211 -1.561 -8.693 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.750 -2.946 -9.167 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.745 -1.501 -8.747 1.00 0.00 C ATOM 0 H VAL A 10 2.087 0.914 -8.083 1.00 0.00 H new ATOM 0 HA VAL A 10 1.877 -0.654 -10.587 1.00 0.00 H new ATOM 0 HB VAL A 10 1.882 -1.399 -7.667 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.206 -3.715 -8.543 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.665 -3.014 -9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.052 -3.095 -10.204 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.162 -2.295 -8.128 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.078 -1.630 -9.777 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.085 -0.535 -8.375 1.00 0.00 H new ATOM 148 N CYS A 11 -0.601 -0.317 -10.619 1.00 0.00 N ATOM 149 CA CYS A 11 -2.045 -0.177 -10.736 1.00 0.00 C ATOM 150 C CYS A 11 -2.694 -1.491 -11.165 1.00 0.00 C ATOM 151 O CYS A 11 -2.031 -2.367 -11.719 1.00 0.00 O ATOM 152 CB CYS A 11 -2.366 0.950 -11.722 1.00 0.00 C ATOM 153 SG CYS A 11 -1.626 2.567 -11.352 1.00 0.00 S ATOM 0 H CYS A 11 -0.126 -0.317 -11.522 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.458 0.078 -9.760 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.038 0.641 -12.715 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.449 1.070 -11.766 1.00 0.00 H new ATOM 158 N LYS A 12 -3.999 -1.616 -10.895 1.00 0.00 N ATOM 159 CA LYS A 12 -4.800 -2.779 -11.247 1.00 0.00 C ATOM 160 C LYS A 12 -6.268 -2.380 -11.414 1.00 0.00 C ATOM 161 O LYS A 12 -6.672 -1.285 -11.025 1.00 0.00 O ATOM 162 CB LYS A 12 -4.607 -3.916 -10.225 1.00 0.00 C ATOM 163 CG LYS A 12 -5.396 -3.793 -8.908 1.00 0.00 C ATOM 164 CD LYS A 12 -5.140 -2.521 -8.089 1.00 0.00 C ATOM 165 CE LYS A 12 -3.692 -2.405 -7.604 1.00 0.00 C ATOM 166 NZ LYS A 12 -3.483 -1.148 -6.870 1.00 0.00 N ATOM 0 H LYS A 12 -4.533 -0.891 -10.415 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.458 -3.167 -12.206 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.884 -4.856 -10.703 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.546 -3.982 -9.983 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.460 -3.845 -9.138 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.162 -4.656 -8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.386 -1.649 -8.695 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.808 -2.509 -7.228 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.451 -3.251 -6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.014 -2.450 -8.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.625 -1.225 -6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.373 -0.365 -7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.303 -0.963 -6.257 1.00 0.00 H new HETATM 180 N NH2 A 13 -7.073 -3.271 -11.996 1.00 0.00 N TER 183 NH2 A 13