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+ -163:sc= 0.298 (180deg=0.0403) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.3) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= -0.0116 (180deg=-0.0875) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.489 -2.512 -7.743 1.00 0.00 N ATOM 2 CA SER A 1 -5.050 -1.632 -6.648 1.00 0.00 C ATOM 3 C SER A 1 -3.912 -0.717 -7.099 1.00 0.00 C ATOM 4 O SER A 1 -2.842 -1.202 -7.462 1.00 0.00 O ATOM 5 CB SER A 1 -4.626 -2.455 -5.427 1.00 0.00 C ATOM 6 OG SER A 1 -5.699 -3.265 -4.993 1.00 0.00 O ATOM 0 H1 SER A 1 -6.424 -2.907 -7.517 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.548 -1.965 -8.625 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.805 -3.287 -7.861 1.00 0.00 H new ATOM 0 HA SER A 1 -5.895 -1.005 -6.365 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.768 -3.078 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.312 -1.791 -4.622 1.00 0.00 H new ATOM 0 HG SER A 1 -5.419 -3.789 -4.214 1.00 0.00 H new ATOM 14 N CYS A 2 -4.153 0.600 -7.073 1.00 0.00 N ATOM 15 CA CYS A 2 -3.169 1.629 -7.376 1.00 0.00 C ATOM 16 C CYS A 2 -2.428 2.011 -6.095 1.00 0.00 C ATOM 17 O CYS A 2 -2.980 2.693 -5.233 1.00 0.00 O ATOM 18 CB CYS A 2 -3.860 2.827 -8.027 1.00 0.00 C ATOM 19 SG CYS A 2 -4.485 2.570 -9.714 1.00 0.00 S ATOM 0 H CYS A 2 -5.067 0.983 -6.833 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.432 1.255 -8.087 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.695 3.127 -7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.158 3.660 -8.045 1.00 0.00 H new ATOM 24 N HIS A 3 -1.178 1.553 -5.986 1.00 0.00 N ATOM 25 CA HIS A 3 -0.298 1.747 -4.842 1.00 0.00 C ATOM 26 C HIS A 3 1.134 1.882 -5.354 1.00 0.00 C ATOM 27 O HIS A 3 1.427 1.455 -6.467 1.00 0.00 O ATOM 28 CB HIS A 3 -0.421 0.541 -3.899 1.00 0.00 C ATOM 29 CG HIS A 3 -0.159 -0.779 -4.585 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.205 -1.590 -5.022 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.029 -1.362 -4.944 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.611 -2.604 -5.657 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.728 -2.516 -5.636 1.00 0.00 N ATOM 0 H HIS A 3 -0.736 1.013 -6.730 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.573 2.647 -4.292 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.281 0.660 -3.074 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.422 0.526 -3.467 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.018 -0.987 -4.725 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.150 -3.408 -6.136 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.391 -3.172 -6.049 1.00 0.00 H new ATOM 41 N PHE A 4 2.040 2.446 -4.547 1.00 0.00 N ATOM 42 CA PHE A 4 3.452 2.476 -4.900 1.00 0.00 C ATOM 43 C PHE A 4 4.058 1.095 -4.654 1.00 0.00 C ATOM 44 O PHE A 4 3.800 0.486 -3.616 1.00 0.00 O ATOM 45 CB PHE A 4 4.196 3.558 -4.110 1.00 0.00 C ATOM 46 CG PHE A 4 5.613 3.767 -4.610 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.851 4.638 -5.689 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.661 2.969 -4.114 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.132 4.719 -6.262 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.937 3.037 -4.698 1.00 0.00 C ATOM 51 CZ PHE A 4 8.173 3.911 -5.773 1.00 0.00 C ATOM 0 H PHE A 4 1.817 2.883 -3.653 1.00 0.00 H new ATOM 0 HA PHE A 4 3.553 2.727 -5.956 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.647 4.497 -4.179 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.222 3.281 -3.056 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.047 5.246 -6.078 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.484 2.303 -3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.316 5.402 -7.078 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.737 2.417 -4.321 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.153 3.962 -6.223 1.00 0.00 H new ATOM 61 N GLY A 5 4.855 0.603 -5.607 1.00 0.00 N ATOM 62 CA GLY A 5 5.466 -0.715 -5.548 1.00 0.00 C ATOM 63 C GLY A 5 6.771 -0.752 -6.347 1.00 0.00 C ATOM 64 O GLY A 5 7.328 0.299 -6.661 1.00 0.00 O ATOM 0 H GLY A 5 5.093 1.123 -6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.664 -0.982 -4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.773 -1.459 -5.942 1.00 0.00 H new ATOM 68 N PRO A 6 7.271 -1.959 -6.665 1.00 0.00 N ATOM 69 CA PRO A 6 8.532 -2.179 -7.361 1.00 0.00 C ATOM 70 C PRO A 6 8.668 -1.379 -8.658 1.00 0.00 C ATOM 71 O PRO A 6 9.716 -0.784 -8.903 1.00 0.00 O ATOM 72 CB PRO A 6 8.601 -3.687 -7.619 1.00 0.00 C ATOM 73 CG PRO A 6 7.799 -4.264 -6.455 1.00 0.00 C ATOM 74 CD PRO A 6 6.688 -3.232 -6.272 1.00 0.00 C ATOM 0 HA PRO A 6 9.363 -1.826 -6.750 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.166 -3.953 -8.582 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.629 -4.051 -7.622 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.401 -5.252 -6.687 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.407 -4.369 -5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.822 -3.474 -6.888 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.345 -3.204 -5.238 1.00 0.00 H new ATOM 82 N LEU A 7 7.609 -1.352 -9.477 1.00 0.00 N ATOM 83 CA LEU A 7 7.616 -0.704 -10.782 1.00 0.00 C ATOM 84 C LEU A 7 6.966 0.675 -10.655 1.00 0.00 C ATOM 85 O LEU A 7 5.962 0.964 -11.304 1.00 0.00 O ATOM 86 CB LEU A 7 6.892 -1.592 -11.808 1.00 0.00 C ATOM 87 CG LEU A 7 7.470 -3.013 -11.926 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.658 -3.799 -12.961 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.948 -3.007 -12.337 1.00 0.00 C ATOM 0 H LEU A 7 6.716 -1.786 -9.244 1.00 0.00 H new ATOM 0 HA LEU A 7 8.638 -0.567 -11.136 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.839 -1.661 -11.534 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.937 -1.111 -12.785 1.00 0.00 H new ATOM 0 HG LEU A 7 7.404 -3.483 -10.945 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.062 -4.808 -13.050 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.617 -3.852 -12.643 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.717 -3.298 -13.927 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.310 -4.033 -12.407 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.054 -2.518 -13.305 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.531 -2.466 -11.591 1.00 0.00 H new ATOM 101 N GLY A 8 7.561 1.527 -9.811 1.00 0.00 N ATOM 102 CA GLY A 8 7.093 2.880 -9.559 1.00 0.00 C ATOM 103 C GLY A 8 5.681 2.853 -8.981 1.00 0.00 C ATOM 104 O GLY A 8 5.462 2.276 -7.918 1.00 0.00 O ATOM 0 H GLY A 8 8.396 1.283 -9.278 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.768 3.382 -8.866 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.103 3.454 -10.486 1.00 0.00 H new ATOM 108 N TRP A 9 4.721 3.450 -9.698 1.00 0.00 N ATOM 109 CA TRP A 9 3.311 3.377 -9.353 1.00 0.00 C ATOM 110 C TRP A 9 2.701 2.145 -10.020 1.00 0.00 C ATOM 111 O TRP A 9 2.843 1.960 -11.228 1.00 0.00 O ATOM 112 CB TRP A 9 2.598 4.664 -9.770 1.00 0.00 C ATOM 113 CG TRP A 9 1.211 4.800 -9.223 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.068 4.738 -9.940 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.803 5.010 -7.838 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.017 4.914 -9.106 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.620 5.082 -7.795 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.490 5.159 -6.614 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.323 5.292 -6.598 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.794 5.365 -5.409 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.609 5.425 -5.398 1.00 0.00 C ATOM 0 H TRP A 9 4.910 3.998 -10.537 1.00 0.00 H new ATOM 0 HA TRP A 9 3.192 3.279 -8.274 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.191 5.518 -9.442 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.553 4.706 -10.858 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.012 4.575 -11.006 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.988 4.919 -9.418 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.569 5.114 -6.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.401 5.350 -6.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.343 5.478 -4.486 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.137 5.573 -4.468 1.00 0.00 H new ATOM 132 N VAL A 10 2.052 1.296 -9.218 1.00 0.00 N ATOM 133 CA VAL A 10 1.580 -0.025 -9.600 1.00 0.00 C ATOM 134 C VAL A 10 0.062 -0.083 -9.424 1.00 0.00 C ATOM 135 O VAL A 10 -0.426 -0.215 -8.303 1.00 0.00 O ATOM 136 CB VAL A 10 2.299 -1.089 -8.746 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.828 -2.502 -9.117 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.820 -1.013 -8.941 1.00 0.00 C ATOM 0 H VAL A 10 1.836 1.525 -8.248 1.00 0.00 H new ATOM 0 HA VAL A 10 1.807 -0.228 -10.647 1.00 0.00 H new ATOM 0 HB VAL A 10 2.053 -0.884 -7.704 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.350 -3.233 -8.500 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.755 -2.584 -8.947 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.044 -2.693 -10.168 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.304 -1.773 -8.328 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.061 -1.185 -9.990 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.176 -0.027 -8.644 1.00 0.00 H new ATOM 148 N CYS A 11 -0.670 -0.030 -10.545 1.00 0.00 N ATOM 149 CA CYS A 11 -2.109 -0.249 -10.615 1.00 0.00 C ATOM 150 C CYS A 11 -2.348 -1.682 -11.083 1.00 0.00 C ATOM 151 O CYS A 11 -2.593 -1.923 -12.264 1.00 0.00 O ATOM 152 CB CYS A 11 -2.755 0.783 -11.546 1.00 0.00 C ATOM 153 SG CYS A 11 -2.835 2.490 -10.929 1.00 0.00 S ATOM 0 H CYS A 11 -0.257 0.174 -11.455 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.572 -0.119 -9.637 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.205 0.785 -12.487 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.769 0.453 -11.770 1.00 0.00 H new ATOM 158 N LYS A 12 -2.258 -2.630 -10.141 1.00 0.00 N ATOM 159 CA LYS A 12 -2.459 -4.054 -10.380 1.00 0.00 C ATOM 160 C LYS A 12 -3.203 -4.661 -9.191 1.00 0.00 C ATOM 161 O LYS A 12 -3.030 -4.224 -8.055 1.00 0.00 O ATOM 162 CB LYS A 12 -1.115 -4.771 -10.581 1.00 0.00 C ATOM 163 CG LYS A 12 -0.348 -4.255 -11.807 1.00 0.00 C ATOM 164 CD LYS A 12 0.967 -5.014 -12.044 1.00 0.00 C ATOM 165 CE LYS A 12 0.792 -6.498 -12.395 1.00 0.00 C ATOM 166 NZ LYS A 12 -0.051 -6.691 -13.587 1.00 0.00 N ATOM 0 H LYS A 12 -2.037 -2.416 -9.168 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.048 -4.181 -11.288 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.500 -4.639 -9.691 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.291 -5.841 -10.691 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.980 -4.345 -12.691 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.133 -3.195 -11.676 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.513 -4.525 -12.850 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.583 -4.936 -11.148 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.770 -6.947 -12.567 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.346 -7.020 -11.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.032 -7.692 -13.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.029 -6.411 -13.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.312 -6.106 -14.367 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.038 -5.670 -9.445 1.00 0.00 N TER 183 NH2 A 13