USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -96:sc= 1 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.989 1.282 0.752 1.00 44.42 N ATOM 2 CA GLY A 1 9.865 0.277 0.178 1.00 63.50 C ATOM 3 C GLY A 1 9.104 -0.790 -0.584 1.00 2.55 C ATOM 4 O GLY A 1 9.088 -0.790 -1.815 1.00 51.12 O ATOM 0 H2 GLY A 1 9.558 1.988 1.262 1.00 44.42 H new ATOM 0 HA2 GLY A 1 10.576 0.760 -0.492 1.00 63.50 H new ATOM 0 HA3 GLY A 1 10.444 -0.192 0.973 1.00 63.50 H new ATOM 8 N ARG A 2 8.471 -1.700 0.149 1.00 45.31 N ATOM 9 CA ARG A 2 7.708 -2.779 -0.466 1.00 15.21 C ATOM 10 C ARG A 2 6.248 -2.374 -0.651 1.00 1.43 C ATOM 11 O ARG A 2 5.739 -1.470 0.013 1.00 71.23 O ATOM 12 CB ARG A 2 7.791 -4.045 0.389 1.00 24.23 C ATOM 13 CG ARG A 2 9.055 -4.856 0.152 1.00 73.54 C ATOM 14 CD ARG A 2 8.881 -6.299 0.600 1.00 41.51 C ATOM 15 NE ARG A 2 8.779 -7.215 -0.533 1.00 2.23 N ATOM 16 CZ ARG A 2 8.760 -8.537 -0.411 1.00 70.43 C ATOM 17 NH1 ARG A 2 8.835 -9.095 0.790 1.00 45.15 N ATOM 18 NH2 ARG A 2 8.665 -9.304 -1.490 1.00 62.34 N ATOM 0 H ARG A 2 8.471 -1.711 1.169 1.00 45.31 H new ATOM 0 HA ARG A 2 8.140 -2.982 -1.446 1.00 15.21 H new ATOM 0 HB2 ARG A 2 7.740 -3.767 1.442 1.00 24.23 H new ATOM 0 HB3 ARG A 2 6.923 -4.671 0.182 1.00 24.23 H new ATOM 0 HG2 ARG A 2 9.312 -4.831 -0.907 1.00 73.54 H new ATOM 0 HG3 ARG A 2 9.886 -4.403 0.693 1.00 73.54 H new ATOM 0 HD2 ARG A 2 9.725 -6.589 1.226 1.00 41.51 H new ATOM 0 HD3 ARG A 2 7.985 -6.382 1.215 1.00 41.51 H new ATOM 0 HE ARG A 2 8.719 -6.817 -1.470 1.00 2.23 H new ATOM 0 HH11 ARG A 2 8.907 -8.508 1.621 1.00 45.15 H new ATOM 0 HH12 ARG A 2 8.820 -10.111 0.882 1.00 45.15 H new ATOM 0 HH21 ARG A 2 8.606 -8.878 -2.415 1.00 62.34 H new ATOM 0 HH22 ARG A 2 8.651 -10.319 -1.394 1.00 62.34 H new ATOM 32 N PRO A 3 5.556 -3.056 -1.576 1.00 3.12 N ATOM 33 CA PRO A 3 4.146 -2.785 -1.871 1.00 40.34 C ATOM 34 C PRO A 3 3.225 -3.206 -0.731 1.00 1.10 C ATOM 35 O PRO A 3 3.414 -4.259 -0.122 1.00 2.13 O ATOM 36 CB PRO A 3 3.875 -3.631 -3.117 1.00 45.31 C ATOM 37 CG PRO A 3 4.875 -4.734 -3.051 1.00 52.35 C ATOM 38 CD PRO A 3 6.099 -4.146 -2.406 1.00 33.34 C ATOM 0 HA PRO A 3 3.956 -1.721 -2.012 1.00 40.34 H new ATOM 0 HB2 PRO A 3 2.857 -4.020 -3.118 1.00 45.31 H new ATOM 0 HB3 PRO A 3 3.993 -3.044 -4.028 1.00 45.31 H new ATOM 0 HG2 PRO A 3 4.493 -5.573 -2.470 1.00 52.35 H new ATOM 0 HG3 PRO A 3 5.103 -5.114 -4.047 1.00 52.35 H new ATOM 0 HD2 PRO A 3 6.630 -4.884 -1.804 1.00 33.34 H new ATOM 0 HD3 PRO A 3 6.805 -3.773 -3.148 1.00 33.34 H new ATOM 46 N CYS A 4 2.227 -2.376 -0.447 1.00 31.42 N ATOM 47 CA CYS A 4 1.276 -2.661 0.621 1.00 55.44 C ATOM 48 C CYS A 4 -0.146 -2.755 0.072 1.00 31.13 C ATOM 49 O CYS A 4 -0.498 -2.071 -0.890 1.00 22.45 O ATOM 50 CB CYS A 4 1.347 -1.578 1.699 1.00 75.13 C ATOM 51 SG CYS A 4 0.632 0.021 1.196 1.00 63.14 S ATOM 0 H CYS A 4 2.056 -1.501 -0.942 1.00 31.42 H new ATOM 0 HA CYS A 4 1.541 -3.622 1.063 1.00 55.44 H new ATOM 0 HB2 CYS A 4 0.827 -1.932 2.589 1.00 75.13 H new ATOM 0 HB3 CYS A 4 2.390 -1.426 1.978 1.00 75.13 H new ATOM 56 N TYR A 5 -0.958 -3.606 0.689 1.00 64.20 N ATOM 57 CA TYR A 5 -2.339 -3.791 0.262 1.00 52.32 C ATOM 58 C TYR A 5 -3.308 -3.443 1.387 1.00 33.12 C ATOM 59 O TYR A 5 -3.180 -3.934 2.509 1.00 62.34 O ATOM 60 CB TYR A 5 -2.565 -5.234 -0.194 1.00 33.44 C ATOM 61 CG TYR A 5 -1.559 -5.711 -1.216 1.00 72.14 C ATOM 62 CD1 TYR A 5 -1.507 -5.146 -2.485 1.00 31.12 C ATOM 63 CD2 TYR A 5 -0.661 -6.728 -0.915 1.00 52.20 C ATOM 64 CE1 TYR A 5 -0.590 -5.579 -3.422 1.00 42.30 C ATOM 65 CE2 TYR A 5 0.260 -7.166 -1.846 1.00 43.13 C ATOM 66 CZ TYR A 5 0.292 -6.589 -3.098 1.00 12.11 C ATOM 67 OH TYR A 5 1.207 -7.023 -4.030 1.00 73.34 O ATOM 0 H TYR A 5 -0.683 -4.179 1.487 1.00 64.20 H new ATOM 0 HA TYR A 5 -2.527 -3.119 -0.575 1.00 52.32 H new ATOM 0 HB2 TYR A 5 -2.527 -5.891 0.675 1.00 33.44 H new ATOM 0 HB3 TYR A 5 -3.567 -5.320 -0.615 1.00 33.44 H new ATOM 0 HD1 TYR A 5 -2.196 -4.355 -2.742 1.00 31.12 H new ATOM 0 HD2 TYR A 5 -0.684 -7.184 0.064 1.00 52.20 H new ATOM 0 HE1 TYR A 5 -0.563 -5.129 -4.404 1.00 42.30 H new ATOM 0 HE2 TYR A 5 0.952 -7.956 -1.595 1.00 43.13 H new ATOM 0 HH TYR A 5 1.754 -7.738 -3.643 1.00 73.34 H new ATOM 77 N THR A 6 -4.282 -2.591 1.079 1.00 4.12 N ATOM 78 CA THR A 6 -5.273 -2.175 2.062 1.00 0.40 C ATOM 79 C THR A 6 -6.595 -1.817 1.392 1.00 33.21 C ATOM 80 O THR A 6 -6.736 -1.932 0.173 1.00 34.43 O ATOM 81 CB THR A 6 -4.782 -0.967 2.880 1.00 64.41 C ATOM 82 OG1 THR A 6 -4.323 0.066 2.001 1.00 44.42 O ATOM 83 CG2 THR A 6 -3.660 -1.373 3.823 1.00 24.51 C ATOM 0 H THR A 6 -4.405 -2.176 0.155 1.00 4.12 H new ATOM 0 HA THR A 6 -5.425 -3.020 2.733 1.00 0.40 H new ATOM 0 HB THR A 6 -5.617 -0.594 3.473 1.00 64.41 H new ATOM 0 HG1 THR A 6 -3.351 -0.001 1.897 1.00 44.42 H new ATOM 0 HG21 THR A 6 -3.329 -0.503 4.391 1.00 24.51 H new ATOM 0 HG22 THR A 6 -4.021 -2.139 4.510 1.00 24.51 H new ATOM 0 HG23 THR A 6 -2.825 -1.769 3.245 1.00 24.51 H new ATOM 91 N LEU A 7 -7.561 -1.382 2.194 1.00 64.22 N ATOM 92 CA LEU A 7 -8.872 -1.006 1.679 1.00 2.15 C ATOM 93 C LEU A 7 -8.872 0.441 1.193 1.00 2.12 C ATOM 94 O LEU A 7 -9.540 0.777 0.216 1.00 75.11 O ATOM 95 CB LEU A 7 -9.939 -1.193 2.757 1.00 35.51 C ATOM 96 CG LEU A 7 -10.645 -2.549 2.776 1.00 12.52 C ATOM 97 CD1 LEU A 7 -11.469 -2.739 1.512 1.00 2.52 C ATOM 98 CD2 LEU A 7 -9.633 -3.675 2.930 1.00 24.13 C ATOM 0 H LEU A 7 -7.460 -1.281 3.204 1.00 64.22 H new ATOM 0 HA LEU A 7 -9.102 -1.654 0.833 1.00 2.15 H new ATOM 0 HB2 LEU A 7 -9.475 -1.034 3.730 1.00 35.51 H new ATOM 0 HB3 LEU A 7 -10.693 -0.415 2.632 1.00 35.51 H new ATOM 0 HG LEU A 7 -11.319 -2.574 3.632 1.00 12.52 H new ATOM 0 HD11 LEU A 7 -11.964 -3.709 1.543 1.00 2.52 H new ATOM 0 HD12 LEU A 7 -12.219 -1.951 1.445 1.00 2.52 H new ATOM 0 HD13 LEU A 7 -10.815 -2.693 0.641 1.00 2.52 H new ATOM 0 HD21 LEU A 7 -10.153 -4.633 2.942 1.00 24.13 H new ATOM 0 HD22 LEU A 7 -8.933 -3.652 2.094 1.00 24.13 H new ATOM 0 HD23 LEU A 7 -9.086 -3.548 3.864 1.00 24.13 H new ATOM 110 N GLN A 8 -8.115 1.290 1.881 1.00 71.10 N ATOM 111 CA GLN A 8 -8.027 2.700 1.518 1.00 74.13 C ATOM 112 C GLN A 8 -6.843 2.950 0.590 1.00 13.41 C ATOM 113 O GLN A 8 -6.403 4.087 0.422 1.00 43.40 O ATOM 114 CB GLN A 8 -7.897 3.564 2.773 1.00 72.10 C ATOM 115 CG GLN A 8 -9.213 3.780 3.502 1.00 72.23 C ATOM 116 CD GLN A 8 -9.923 5.045 3.064 1.00 31.03 C ATOM 117 OE1 GLN A 8 -10.350 5.166 1.916 1.00 70.15 O ATOM 118 NE2 GLN A 8 -10.052 5.999 3.979 1.00 31.33 N ATOM 0 H GLN A 8 -7.555 1.027 2.692 1.00 71.10 H new ATOM 0 HA GLN A 8 -8.942 2.972 0.991 1.00 74.13 H new ATOM 0 HB2 GLN A 8 -7.186 3.096 3.454 1.00 72.10 H new ATOM 0 HB3 GLN A 8 -7.482 4.533 2.496 1.00 72.10 H new ATOM 0 HG2 GLN A 8 -9.865 2.924 3.328 1.00 72.23 H new ATOM 0 HG3 GLN A 8 -9.026 3.826 4.575 1.00 72.23 H new ATOM 0 HE21 GLN A 8 -9.683 5.857 4.919 1.00 31.33 H new ATOM 0 HE22 GLN A 8 -10.520 6.874 3.741 1.00 31.33 H new ATOM 127 N SER A 9 -6.332 1.880 -0.011 1.00 72.13 N ATOM 128 CA SER A 9 -5.197 1.983 -0.920 1.00 45.21 C ATOM 129 C SER A 9 -4.053 2.760 -0.275 1.00 35.24 C ATOM 130 O SER A 9 -3.954 3.979 -0.421 1.00 53.41 O ATOM 131 CB SER A 9 -5.620 2.664 -2.223 1.00 64.10 C ATOM 132 OG SER A 9 -6.412 1.798 -3.017 1.00 13.02 O ATOM 0 H SER A 9 -6.686 0.932 0.115 1.00 72.13 H new ATOM 0 HA SER A 9 -4.848 0.974 -1.142 1.00 45.21 H new ATOM 0 HB2 SER A 9 -6.181 3.571 -1.998 1.00 64.10 H new ATOM 0 HB3 SER A 9 -4.735 2.968 -2.782 1.00 64.10 H new ATOM 0 HG SER A 9 -6.671 2.257 -3.843 1.00 13.02 H new ATOM 138 N CYS A 10 -3.191 2.046 0.441 1.00 44.52 N ATOM 139 CA CYS A 10 -2.053 2.667 1.110 1.00 54.24 C ATOM 140 C CYS A 10 -0.866 2.792 0.160 1.00 13.14 C ATOM 141 O CYS A 10 -0.713 1.999 -0.768 1.00 51.24 O ATOM 142 CB CYS A 10 -1.653 1.851 2.341 1.00 4.21 C ATOM 143 SG CYS A 10 -1.233 0.115 1.979 1.00 13.04 S ATOM 0 H CYS A 10 -3.258 1.037 0.573 1.00 44.52 H new ATOM 0 HA CYS A 10 -2.349 3.667 1.426 1.00 54.24 H new ATOM 0 HB2 CYS A 10 -0.797 2.329 2.818 1.00 4.21 H new ATOM 0 HB3 CYS A 10 -2.472 1.873 3.060 1.00 4.21 H new ATOM 148 N PHE A 11 -0.027 3.794 0.401 1.00 10.41 N ATOM 149 CA PHE A 11 1.147 4.025 -0.433 1.00 1.04 C ATOM 150 C PHE A 11 2.275 3.067 -0.060 1.00 3.42 C ATOM 151 O PHE A 11 2.349 2.561 1.059 1.00 71.32 O ATOM 152 CB PHE A 11 1.624 5.473 -0.291 1.00 73.04 C ATOM 153 CG PHE A 11 0.800 6.454 -1.074 1.00 60.31 C ATOM 154 CD1 PHE A 11 -0.482 6.785 -0.665 1.00 2.01 C ATOM 155 CD2 PHE A 11 1.308 7.046 -2.219 1.00 10.20 C ATOM 156 CE1 PHE A 11 -1.242 7.688 -1.385 1.00 45.32 C ATOM 157 CE2 PHE A 11 0.553 7.950 -2.943 1.00 41.11 C ATOM 158 CZ PHE A 11 -0.722 8.272 -2.524 1.00 54.42 C ATOM 0 H PHE A 11 -0.138 4.459 1.167 1.00 10.41 H new ATOM 0 HA PHE A 11 0.867 3.843 -1.470 1.00 1.04 H new ATOM 0 HB2 PHE A 11 1.603 5.752 0.762 1.00 73.04 H new ATOM 0 HB3 PHE A 11 2.662 5.539 -0.618 1.00 73.04 H new ATOM 0 HD1 PHE A 11 -0.892 6.333 0.226 1.00 2.01 H new ATOM 0 HD2 PHE A 11 2.306 6.798 -2.550 1.00 10.20 H new ATOM 0 HE1 PHE A 11 -2.241 7.937 -1.058 1.00 45.32 H new ATOM 0 HE2 PHE A 11 0.960 8.403 -3.835 1.00 41.11 H new ATOM 0 HZ PHE A 11 -1.313 8.980 -3.086 1.00 54.42 H new ATOM 168 N PRO A 12 3.175 2.812 -1.022 1.00 63.50 N ATOM 169 CA PRO A 12 4.316 1.915 -0.819 1.00 64.24 C ATOM 170 C PRO A 12 5.353 2.500 0.133 1.00 62.22 C ATOM 171 O PRO A 12 5.587 3.708 0.144 1.00 20.52 O ATOM 172 CB PRO A 12 4.905 1.766 -2.225 1.00 33.32 C ATOM 173 CG PRO A 12 4.493 3.006 -2.940 1.00 12.30 C ATOM 174 CD PRO A 12 3.149 3.382 -2.379 1.00 3.11 C ATOM 0 HA PRO A 12 4.015 0.971 -0.365 1.00 64.24 H new ATOM 0 HB2 PRO A 12 5.990 1.670 -2.192 1.00 33.32 H new ATOM 0 HB3 PRO A 12 4.521 0.876 -2.723 1.00 33.32 H new ATOM 0 HG2 PRO A 12 5.218 3.805 -2.784 1.00 12.30 H new ATOM 0 HG3 PRO A 12 4.433 2.835 -4.015 1.00 12.30 H new ATOM 0 HD2 PRO A 12 3.010 4.463 -2.358 1.00 3.11 H new ATOM 0 HD3 PRO A 12 2.335 2.967 -2.974 1.00 3.11 H new ATOM 182 N ASP A 13 5.972 1.636 0.930 1.00 70.30 N ATOM 183 CA ASP A 13 6.986 2.068 1.886 1.00 15.43 C ATOM 184 C ASP A 13 8.206 1.153 1.834 1.00 13.22 C ATOM 185 O ASP A 13 8.274 0.153 2.550 1.00 1.51 O ATOM 186 CB ASP A 13 6.407 2.088 3.302 1.00 10.41 C ATOM 187 CG ASP A 13 7.077 3.122 4.186 1.00 44.31 C ATOM 188 OD1 ASP A 13 8.293 2.989 4.435 1.00 20.23 O ATOM 189 OD2 ASP A 13 6.385 4.063 4.628 1.00 62.43 O ATOM 0 H ASP A 13 5.790 0.632 0.933 1.00 70.30 H new ATOM 0 HA ASP A 13 7.299 3.077 1.616 1.00 15.43 H new ATOM 0 HB2 ASP A 13 5.338 2.295 3.252 1.00 10.41 H new ATOM 0 HB3 ASP A 13 6.520 1.102 3.752 1.00 10.41 H new TER 194 ASP A 13