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+ -151:sc= 0.579 (180deg=0.0494) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.43) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0482) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.818 -2.130 -7.821 1.00 0.00 N ATOM 2 CA SER A 1 -5.046 -1.670 -6.655 1.00 0.00 C ATOM 3 C SER A 1 -3.906 -0.742 -7.076 1.00 0.00 C ATOM 4 O SER A 1 -2.818 -1.208 -7.406 1.00 0.00 O ATOM 5 CB SER A 1 -4.523 -2.863 -5.846 1.00 0.00 C ATOM 6 OG SER A 1 -5.602 -3.663 -5.410 1.00 0.00 O ATOM 0 H1 SER A 1 -6.800 -2.318 -7.535 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.806 -1.395 -8.557 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.394 -3.002 -8.196 1.00 0.00 H new ATOM 0 HA SER A 1 -5.714 -1.095 -6.014 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.843 -3.457 -6.457 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.953 -2.508 -4.987 1.00 0.00 H new ATOM 0 HG SER A 1 -5.259 -4.423 -4.896 1.00 0.00 H new ATOM 14 N CYS A 2 -4.173 0.571 -7.064 1.00 0.00 N ATOM 15 CA CYS A 2 -3.206 1.621 -7.350 1.00 0.00 C ATOM 16 C CYS A 2 -2.464 1.997 -6.068 1.00 0.00 C ATOM 17 O CYS A 2 -3.020 2.654 -5.191 1.00 0.00 O ATOM 18 CB CYS A 2 -3.917 2.814 -7.990 1.00 0.00 C ATOM 19 SG CYS A 2 -4.558 2.553 -9.671 1.00 0.00 S ATOM 0 H CYS A 2 -5.101 0.936 -6.847 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.461 1.268 -8.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.748 3.104 -7.347 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.224 3.655 -8.014 1.00 0.00 H new ATOM 24 N HIS A 3 -1.203 1.561 -5.979 1.00 0.00 N ATOM 25 CA HIS A 3 -0.309 1.754 -4.845 1.00 0.00 C ATOM 26 C HIS A 3 1.114 1.925 -5.374 1.00 0.00 C ATOM 27 O HIS A 3 1.386 1.574 -6.519 1.00 0.00 O ATOM 28 CB HIS A 3 -0.399 0.534 -3.918 1.00 0.00 C ATOM 29 CG HIS A 3 -0.129 -0.776 -4.622 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.166 -1.631 -4.991 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.057 -1.315 -5.049 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.571 -2.626 -5.655 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.762 -2.486 -5.714 1.00 0.00 N ATOM 0 H HIS A 3 -0.762 1.039 -6.736 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.591 2.641 -4.278 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.314 0.653 -3.102 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.392 0.499 -3.470 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.041 -0.899 -4.893 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.106 -3.454 -6.097 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.425 -3.119 -6.161 1.00 0.00 H new ATOM 41 N PHE A 4 2.035 2.430 -4.545 1.00 0.00 N ATOM 42 CA PHE A 4 3.446 2.463 -4.905 1.00 0.00 C ATOM 43 C PHE A 4 4.049 1.079 -4.672 1.00 0.00 C ATOM 44 O PHE A 4 3.799 0.468 -3.633 1.00 0.00 O ATOM 45 CB PHE A 4 4.193 3.535 -4.107 1.00 0.00 C ATOM 46 CG PHE A 4 5.612 3.740 -4.602 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.858 4.619 -5.675 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.657 2.935 -4.108 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.141 4.700 -6.241 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.935 3.004 -4.687 1.00 0.00 C ATOM 51 CZ PHE A 4 8.178 3.885 -5.755 1.00 0.00 C ATOM 0 H PHE A 4 1.824 2.818 -3.626 1.00 0.00 H new ATOM 0 HA PHE A 4 3.544 2.724 -5.959 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.649 4.477 -4.171 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.215 3.251 -3.055 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.058 5.232 -6.063 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.475 2.263 -3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.331 5.389 -7.050 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.732 2.379 -4.311 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.160 3.936 -6.202 1.00 0.00 H new ATOM 61 N GLY A 5 4.834 0.586 -5.636 1.00 0.00 N ATOM 62 CA GLY A 5 5.437 -0.735 -5.592 1.00 0.00 C ATOM 63 C GLY A 5 6.765 -0.760 -6.353 1.00 0.00 C ATOM 64 O GLY A 5 7.330 0.295 -6.639 1.00 0.00 O ATOM 0 H GLY A 5 5.067 1.109 -6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.603 -1.028 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.753 -1.465 -6.024 1.00 0.00 H new ATOM 68 N PRO A 6 7.275 -1.963 -6.673 1.00 0.00 N ATOM 69 CA PRO A 6 8.553 -2.171 -7.341 1.00 0.00 C ATOM 70 C PRO A 6 8.711 -1.363 -8.630 1.00 0.00 C ATOM 71 O PRO A 6 9.761 -0.763 -8.851 1.00 0.00 O ATOM 72 CB PRO A 6 8.637 -3.677 -7.606 1.00 0.00 C ATOM 73 CG PRO A 6 7.805 -4.268 -6.470 1.00 0.00 C ATOM 74 CD PRO A 6 6.685 -3.241 -6.310 1.00 0.00 C ATOM 0 HA PRO A 6 9.368 -1.817 -6.709 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.231 -3.939 -8.583 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.666 -4.035 -7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.417 -5.255 -6.722 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.388 -4.379 -5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.839 -3.480 -6.954 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.311 -3.224 -5.286 1.00 0.00 H new ATOM 82 N LEU A 7 7.667 -1.336 -9.469 1.00 0.00 N ATOM 83 CA LEU A 7 7.696 -0.685 -10.772 1.00 0.00 C ATOM 84 C LEU A 7 7.040 0.691 -10.655 1.00 0.00 C ATOM 85 O LEU A 7 6.049 0.978 -11.325 1.00 0.00 O ATOM 86 CB LEU A 7 6.992 -1.574 -11.811 1.00 0.00 C ATOM 87 CG LEU A 7 7.577 -2.993 -11.923 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.788 -3.778 -12.976 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.062 -2.980 -12.307 1.00 0.00 C ATOM 0 H LEU A 7 6.771 -1.773 -9.253 1.00 0.00 H new ATOM 0 HA LEU A 7 8.724 -0.543 -11.107 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.935 -1.647 -11.554 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.050 -1.091 -12.786 1.00 0.00 H new ATOM 0 HG LEU A 7 7.494 -3.466 -10.945 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.197 -4.785 -13.061 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.741 -3.835 -12.678 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.864 -3.273 -13.939 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.430 -4.004 -12.374 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.184 -2.487 -13.271 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.629 -2.440 -11.549 1.00 0.00 H new ATOM 101 N GLY A 8 7.614 1.544 -9.797 1.00 0.00 N ATOM 102 CA GLY A 8 7.130 2.892 -9.551 1.00 0.00 C ATOM 103 C GLY A 8 5.715 2.848 -8.983 1.00 0.00 C ATOM 104 O GLY A 8 5.493 2.255 -7.930 1.00 0.00 O ATOM 0 H GLY A 8 8.441 1.305 -9.250 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.794 3.403 -8.854 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.140 3.465 -10.478 1.00 0.00 H new ATOM 108 N TRP A 9 4.755 3.448 -9.697 1.00 0.00 N ATOM 109 CA TRP A 9 3.344 3.352 -9.361 1.00 0.00 C ATOM 110 C TRP A 9 2.751 2.119 -10.042 1.00 0.00 C ATOM 111 O TRP A 9 2.964 1.905 -11.234 1.00 0.00 O ATOM 112 CB TRP A 9 2.613 4.631 -9.768 1.00 0.00 C ATOM 113 CG TRP A 9 1.228 4.745 -9.210 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.079 4.636 -9.913 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.828 4.972 -7.826 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.001 4.802 -9.071 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.595 5.008 -7.768 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.525 5.164 -6.613 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.290 5.226 -6.568 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.837 5.377 -5.404 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.568 5.403 -5.379 1.00 0.00 C ATOM 0 H TRP A 9 4.943 4.013 -10.525 1.00 0.00 H new ATOM 0 HA TRP A 9 3.225 3.242 -8.283 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.197 5.491 -9.441 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.560 4.677 -10.856 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.016 4.447 -10.975 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.975 4.776 -9.373 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.605 5.147 -6.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.370 5.257 -6.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.392 5.521 -4.489 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.090 5.559 -4.447 1.00 0.00 H new ATOM 132 N VAL A 10 2.032 1.301 -9.266 1.00 0.00 N ATOM 133 CA VAL A 10 1.545 -0.012 -9.654 1.00 0.00 C ATOM 134 C VAL A 10 0.030 -0.056 -9.448 1.00 0.00 C ATOM 135 O VAL A 10 -0.435 -0.147 -8.313 1.00 0.00 O ATOM 136 CB VAL A 10 2.266 -1.089 -8.820 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.760 -2.494 -9.176 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.783 -1.041 -9.048 1.00 0.00 C ATOM 0 H VAL A 10 1.767 1.553 -8.314 1.00 0.00 H new ATOM 0 HA VAL A 10 1.754 -0.208 -10.706 1.00 0.00 H new ATOM 0 HB VAL A 10 2.049 -0.879 -7.773 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.286 -3.234 -8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.690 -2.557 -8.976 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.944 -2.690 -10.232 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.266 -1.812 -8.447 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.998 -1.215 -10.102 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.164 -0.062 -8.757 1.00 0.00 H new ATOM 148 N CYS A 11 -0.725 -0.037 -10.554 1.00 0.00 N ATOM 149 CA CYS A 11 -2.168 -0.239 -10.580 1.00 0.00 C ATOM 150 C CYS A 11 -2.442 -1.685 -10.979 1.00 0.00 C ATOM 151 O CYS A 11 -2.704 -1.984 -12.144 1.00 0.00 O ATOM 152 CB CYS A 11 -2.835 0.771 -11.519 1.00 0.00 C ATOM 153 SG CYS A 11 -2.928 2.483 -10.915 1.00 0.00 S ATOM 0 H CYS A 11 -0.330 0.125 -11.481 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.600 -0.066 -9.594 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.293 0.770 -12.465 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.847 0.426 -11.731 1.00 0.00 H new ATOM 158 N LYS A 12 -2.380 -2.579 -9.985 1.00 0.00 N ATOM 159 CA LYS A 12 -2.640 -4.000 -10.148 1.00 0.00 C ATOM 160 C LYS A 12 -4.155 -4.221 -10.164 1.00 0.00 C ATOM 161 O LYS A 12 -4.751 -4.608 -9.161 1.00 0.00 O ATOM 162 CB LYS A 12 -1.929 -4.771 -9.026 1.00 0.00 C ATOM 163 CG LYS A 12 -2.014 -6.290 -9.221 1.00 0.00 C ATOM 164 CD LYS A 12 -1.256 -7.008 -8.098 1.00 0.00 C ATOM 165 CE LYS A 12 -1.277 -8.530 -8.276 1.00 0.00 C ATOM 166 NZ LYS A 12 -2.637 -9.082 -8.159 1.00 0.00 N ATOM 0 H LYS A 12 -2.142 -2.321 -9.027 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.246 -4.376 -11.092 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.882 -4.470 -8.988 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.373 -4.504 -8.067 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.057 -6.606 -9.226 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.593 -6.565 -10.188 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.223 -6.659 -8.076 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.700 -6.749 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.865 -8.786 -9.252 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.633 -8.991 -7.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.593 -10.121 -8.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.060 -8.775 -7.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.219 -8.741 -8.950 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.787 -3.950 -11.307 1.00 0.00 N TER 183 NH2 A 13