USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLY N :NH3+ -135:sc= 1.18 (180deg=0.0084) USER MOD Single : A 4 SER OG : rot 10:sc= 0.671 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.654 -13.764 4.513 1.00 0.00 N ATOM 2 CA GLY A 1 -17.407 -14.448 4.157 1.00 0.00 C ATOM 3 C GLY A 1 -16.675 -13.688 3.070 1.00 0.00 C ATOM 4 O GLY A 1 -17.268 -13.320 2.052 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.748 -13.730 5.548 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.639 -12.795 4.134 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.461 -14.281 4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.771 -14.538 5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.625 -15.460 3.817 1.00 0.00 H new ATOM 10 N CYS A 2 -15.385 -13.446 3.301 1.00 0.00 N ATOM 11 CA CYS A 2 -14.632 -12.321 2.757 1.00 0.00 C ATOM 12 C CYS A 2 -14.443 -12.346 1.244 1.00 0.00 C ATOM 13 O CYS A 2 -14.272 -11.282 0.663 1.00 0.00 O ATOM 14 CB CYS A 2 -13.258 -12.256 3.441 1.00 0.00 C ATOM 15 SG CYS A 2 -12.872 -10.732 4.338 1.00 0.00 S ATOM 0 H CYS A 2 -14.817 -14.051 3.894 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.230 -11.434 2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -13.185 -13.090 4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.491 -12.408 2.681 1.00 0.00 H new ATOM 20 N CYS A 3 -14.409 -13.515 0.596 1.00 0.00 N ATOM 21 CA CYS A 3 -14.382 -13.573 -0.864 1.00 0.00 C ATOM 22 C CYS A 3 -15.686 -13.047 -1.471 1.00 0.00 C ATOM 23 O CYS A 3 -15.678 -12.465 -2.555 1.00 0.00 O ATOM 24 CB CYS A 3 -14.091 -15.000 -1.317 1.00 0.00 C ATOM 25 SG CYS A 3 -13.853 -15.282 -3.095 1.00 0.00 S ATOM 0 H CYS A 3 -14.400 -14.425 1.057 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.584 -12.924 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.195 -15.341 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.913 -15.633 -0.983 1.00 0.00 H new ATOM 30 N SER A 4 -16.811 -13.331 -0.814 1.00 0.00 N ATOM 31 CA SER A 4 -18.140 -13.146 -1.368 1.00 0.00 C ATOM 32 C SER A 4 -18.843 -11.840 -0.992 1.00 0.00 C ATOM 33 O SER A 4 -19.836 -11.502 -1.638 1.00 0.00 O ATOM 34 CB SER A 4 -18.984 -14.378 -1.061 1.00 0.00 C ATOM 35 OG SER A 4 -18.901 -14.805 0.294 1.00 0.00 O ATOM 0 H SER A 4 -16.817 -13.703 0.136 1.00 0.00 H new ATOM 0 HA SER A 4 -18.013 -13.039 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.025 -14.164 -1.302 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.668 -15.195 -1.710 1.00 0.00 H new ATOM 0 HG SER A 4 -18.438 -14.123 0.824 1.00 0.00 H new ATOM 41 N ASP A 5 -18.409 -11.115 0.044 1.00 0.00 N ATOM 42 CA ASP A 5 -18.977 -9.847 0.435 1.00 0.00 C ATOM 43 C ASP A 5 -17.950 -8.732 0.236 1.00 0.00 C ATOM 44 O ASP A 5 -16.742 -8.972 0.320 1.00 0.00 O ATOM 45 CB ASP A 5 -19.558 -9.929 1.844 1.00 0.00 C ATOM 46 CG ASP A 5 -18.731 -10.532 2.979 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.509 -10.314 3.102 1.00 0.00 O ATOM 48 OD2 ASP A 5 -19.360 -11.168 3.859 1.00 0.00 O ATOM 0 H ASP A 5 -17.635 -11.411 0.639 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.821 -9.597 -0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.828 -8.916 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -20.484 -10.500 1.780 1.00 0.00 H new ATOM 53 N PRO A 6 -18.409 -7.520 -0.124 1.00 0.00 N ATOM 54 CA PRO A 6 -17.551 -6.538 -0.760 1.00 0.00 C ATOM 55 C PRO A 6 -16.542 -5.940 0.204 1.00 0.00 C ATOM 56 O PRO A 6 -16.634 -6.078 1.425 1.00 0.00 O ATOM 57 CB PRO A 6 -18.481 -5.455 -1.312 1.00 0.00 C ATOM 58 CG PRO A 6 -19.664 -5.525 -0.360 1.00 0.00 C ATOM 59 CD PRO A 6 -19.779 -7.027 -0.109 1.00 0.00 C ATOM 0 HA PRO A 6 -16.961 -7.007 -1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.010 -4.472 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.775 -5.658 -2.342 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.481 -4.970 0.560 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.571 -5.115 -0.805 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.261 -7.231 0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.380 -7.510 -0.879 1.00 0.00 H new ATOM 67 N LEU A 7 -15.573 -5.248 -0.393 1.00 0.00 N ATOM 68 CA LEU A 7 -14.470 -4.460 0.153 1.00 0.00 C ATOM 69 C LEU A 7 -13.308 -5.427 0.315 1.00 0.00 C ATOM 70 O LEU A 7 -12.194 -5.163 -0.141 1.00 0.00 O ATOM 71 CB LEU A 7 -14.813 -3.738 1.475 1.00 0.00 C ATOM 72 CG LEU A 7 -16.049 -2.816 1.382 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.663 -2.607 2.767 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.680 -1.479 0.733 1.00 0.00 C ATOM 0 H LEU A 7 -15.541 -5.225 -1.412 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.225 -3.643 -0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.986 -4.484 2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.953 -3.146 1.788 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.795 -3.298 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.533 -1.955 2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.968 -3.569 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.926 -2.148 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.565 -0.845 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.915 -0.983 1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.297 -1.656 -0.272 1.00 0.00 H new ATOM 86 N CYS A 8 -13.625 -6.601 0.850 1.00 0.00 N ATOM 87 CA CYS A 8 -12.717 -7.722 1.043 1.00 0.00 C ATOM 88 C CYS A 8 -12.655 -8.633 -0.182 1.00 0.00 C ATOM 89 O CYS A 8 -11.655 -9.318 -0.411 1.00 0.00 O ATOM 90 CB CYS A 8 -13.159 -8.502 2.277 1.00 0.00 C ATOM 91 SG CYS A 8 -11.890 -9.582 2.975 1.00 0.00 S ATOM 0 H CYS A 8 -14.570 -6.805 1.176 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.709 -7.333 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.478 -7.795 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -14.029 -9.105 2.018 1.00 0.00 H new ATOM 96 N ALA A 9 -13.721 -8.592 -0.979 1.00 0.00 N ATOM 97 CA ALA A 9 -14.013 -9.540 -2.042 1.00 0.00 C ATOM 98 C ALA A 9 -12.879 -9.681 -3.034 1.00 0.00 C ATOM 99 O ALA A 9 -12.577 -10.802 -3.436 1.00 0.00 O ATOM 100 CB ALA A 9 -15.304 -9.154 -2.768 1.00 0.00 C ATOM 0 H ALA A 9 -14.432 -7.865 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.141 -10.511 -1.564 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.506 -9.875 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.133 -9.151 -2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.194 -8.160 -3.202 1.00 0.00 H new ATOM 106 N TRP A 10 -12.217 -8.584 -3.409 1.00 0.00 N ATOM 107 CA TRP A 10 -11.149 -8.645 -4.388 1.00 0.00 C ATOM 108 C TRP A 10 -10.056 -9.632 -3.983 1.00 0.00 C ATOM 109 O TRP A 10 -9.413 -10.242 -4.835 1.00 0.00 O ATOM 110 CB TRP A 10 -10.588 -7.236 -4.625 1.00 0.00 C ATOM 111 CG TRP A 10 -9.363 -6.865 -3.841 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.334 -6.363 -2.586 1.00 0.00 C ATOM 113 CD2 TRP A 10 -7.966 -7.021 -4.234 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.022 -6.190 -2.191 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.134 -6.577 -3.168 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.319 -7.498 -5.391 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -5.732 -6.605 -3.248 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -5.916 -7.515 -5.492 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.118 -7.076 -4.420 1.00 0.00 C ATOM 0 H TRP A 10 -12.407 -7.650 -3.046 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.560 -9.019 -5.326 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.359 -7.133 -5.686 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.372 -6.513 -4.397 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.202 -6.133 -1.986 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.744 -5.819 -1.282 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.913 -7.858 -6.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.132 -6.267 -2.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.448 -7.868 -6.399 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.041 -7.101 -4.498 1.00 0.00 H new ATOM 130 N ARG A 11 -9.800 -9.731 -2.679 1.00 0.00 N ATOM 131 CA ARG A 11 -8.689 -10.502 -2.150 1.00 0.00 C ATOM 132 C ARG A 11 -8.944 -12.006 -2.155 1.00 0.00 C ATOM 133 O ARG A 11 -8.020 -12.763 -2.444 1.00 0.00 O ATOM 134 CB ARG A 11 -8.222 -9.911 -0.816 1.00 0.00 C ATOM 135 CG ARG A 11 -6.898 -10.546 -0.374 1.00 0.00 C ATOM 136 CD ARG A 11 -6.108 -9.604 0.536 1.00 0.00 C ATOM 137 NE ARG A 11 -4.836 -10.217 0.933 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.643 -11.080 1.933 1.00 0.00 C ATOM 139 NH1 ARG A 11 -5.615 -11.375 2.792 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.460 -11.659 2.081 1.00 0.00 N ATOM 0 H ARG A 11 -10.363 -9.275 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.842 -10.409 -2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.099 -8.832 -0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.983 -10.077 -0.053 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.097 -11.480 0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.300 -10.794 -1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.919 -8.663 0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.696 -9.368 1.423 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.014 -9.957 0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.532 -10.939 2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.444 -12.038 3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.702 -11.444 1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.307 -12.319 2.843 1.00 0.00 H new ATOM 154 N CYS A 12 -10.175 -12.429 -1.852 1.00 0.00 N ATOM 155 CA CYS A 12 -10.558 -13.828 -1.647 1.00 0.00 C ATOM 156 C CYS A 12 -9.489 -14.593 -0.851 1.00 0.00 C ATOM 157 O CYS A 12 -9.035 -15.671 -1.235 1.00 0.00 O ATOM 158 CB CYS A 12 -10.906 -14.487 -2.992 1.00 0.00 C ATOM 159 SG CYS A 12 -12.469 -13.917 -3.705 1.00 0.00 S ATOM 0 H CYS A 12 -10.958 -11.785 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.459 -13.863 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.102 -14.290 -3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.953 -15.567 -2.855 1.00 0.00 H new HETATM 164 N NH2 A 13 -9.062 -14.050 0.277 1.00 0.00 N TER 167 NH2 A 13