USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -54:sc= 0.835 USER MOD Single : A 5 GLN : amide:sc= -0.0918 X(o=-0.092,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.762 1.058 0.066 1.00 53.50 N ATOM 2 CA GLY A 1 1.480 1.187 -1.188 1.00 61.44 C ATOM 3 C GLY A 1 2.891 1.706 -0.998 1.00 24.22 C ATOM 4 O GLY A 1 3.859 1.049 -1.383 1.00 51.35 O ATOM 0 H2 GLY A 1 -0.197 0.700 -0.118 1.00 53.50 H new ATOM 0 HA2 GLY A 1 1.517 0.217 -1.683 1.00 61.44 H new ATOM 0 HA3 GLY A 1 0.934 1.861 -1.848 1.00 61.44 H new ATOM 8 N ARG A 2 3.010 2.888 -0.403 1.00 11.32 N ATOM 9 CA ARG A 2 4.313 3.497 -0.165 1.00 23.54 C ATOM 10 C ARG A 2 5.207 2.566 0.650 1.00 31.11 C ATOM 11 O ARG A 2 4.725 1.795 1.481 1.00 61.14 O ATOM 12 CB ARG A 2 4.151 4.832 0.564 1.00 42.14 C ATOM 13 CG ARG A 2 5.471 5.479 0.951 1.00 60.22 C ATOM 14 CD ARG A 2 6.269 5.894 -0.275 1.00 61.54 C ATOM 15 NE ARG A 2 5.875 7.212 -0.765 1.00 2.04 N ATOM 16 CZ ARG A 2 6.449 7.813 -1.802 1.00 35.45 C ATOM 17 NH1 ARG A 2 7.435 7.215 -2.455 1.00 43.43 N ATOM 18 NH2 ARG A 2 6.034 9.013 -2.187 1.00 24.12 N ATOM 0 H ARG A 2 2.219 3.443 -0.077 1.00 11.32 H new ATOM 0 HA ARG A 2 4.785 3.674 -1.131 1.00 23.54 H new ATOM 0 HB2 ARG A 2 3.593 5.518 -0.072 1.00 42.14 H new ATOM 0 HB3 ARG A 2 3.555 4.675 1.463 1.00 42.14 H new ATOM 0 HG2 ARG A 2 5.280 6.352 1.575 1.00 60.22 H new ATOM 0 HG3 ARG A 2 6.058 4.782 1.549 1.00 60.22 H new ATOM 0 HD2 ARG A 2 7.331 5.901 -0.031 1.00 61.54 H new ATOM 0 HD3 ARG A 2 6.129 5.157 -1.065 1.00 61.54 H new ATOM 0 HE ARG A 2 5.118 7.698 -0.285 1.00 2.04 H new ATOM 0 HH11 ARG A 2 7.755 6.292 -2.162 1.00 43.43 H new ATOM 0 HH12 ARG A 2 7.874 7.678 -3.251 1.00 43.43 H new ATOM 0 HH21 ARG A 2 5.274 9.475 -1.687 1.00 24.12 H new ATOM 0 HH22 ARG A 2 6.475 9.474 -2.983 1.00 24.12 H new ATOM 32 N CYS A 3 6.511 2.643 0.406 1.00 11.04 N ATOM 33 CA CYS A 3 7.473 1.808 1.116 1.00 75.13 C ATOM 34 C CYS A 3 8.821 2.512 1.235 1.00 41.24 C ATOM 35 O CYS A 3 9.164 3.364 0.414 1.00 3.22 O ATOM 36 CB CYS A 3 7.646 0.469 0.396 1.00 52.14 C ATOM 37 SG CYS A 3 6.374 -0.768 0.810 1.00 43.01 S ATOM 0 H CYS A 3 6.926 3.275 -0.278 1.00 11.04 H new ATOM 0 HA CYS A 3 7.088 1.627 2.120 1.00 75.13 H new ATOM 0 HB2 CYS A 3 7.632 0.643 -0.680 1.00 52.14 H new ATOM 0 HB3 CYS A 3 8.627 0.061 0.640 1.00 52.14 H new ATOM 42 N THR A 4 9.583 2.150 2.262 1.00 0.22 N ATOM 43 CA THR A 4 10.893 2.747 2.490 1.00 60.12 C ATOM 44 C THR A 4 11.982 1.985 1.743 1.00 33.53 C ATOM 45 O THR A 4 12.031 0.756 1.786 1.00 62.40 O ATOM 46 CB THR A 4 11.242 2.781 3.990 1.00 60.53 C ATOM 47 OG1 THR A 4 11.369 1.446 4.493 1.00 3.01 O ATOM 48 CG2 THR A 4 10.175 3.525 4.777 1.00 13.42 C ATOM 0 H THR A 4 9.315 1.446 2.950 1.00 0.22 H new ATOM 0 HA THR A 4 10.845 3.769 2.113 1.00 60.12 H new ATOM 0 HB THR A 4 12.190 3.306 4.108 1.00 60.53 H new ATOM 0 HG1 THR A 4 10.559 0.937 4.279 1.00 3.01 H new ATOM 0 HG21 THR A 4 10.443 3.536 5.833 1.00 13.42 H new ATOM 0 HG22 THR A 4 10.101 4.549 4.411 1.00 13.42 H new ATOM 0 HG23 THR A 4 9.215 3.024 4.652 1.00 13.42 H new ATOM 56 N GLN A 5 12.852 2.722 1.061 1.00 21.40 N ATOM 57 CA GLN A 5 13.940 2.113 0.305 1.00 4.11 C ATOM 58 C GLN A 5 15.173 1.923 1.183 1.00 60.32 C ATOM 59 O GLN A 5 15.884 0.926 1.063 1.00 62.40 O ATOM 60 CB GLN A 5 14.292 2.976 -0.908 1.00 11.31 C ATOM 61 CG GLN A 5 14.935 2.197 -2.044 1.00 33.44 C ATOM 62 CD GLN A 5 13.940 1.334 -2.795 1.00 63.13 C ATOM 63 OE1 GLN A 5 14.098 0.116 -2.881 1.00 62.32 O ATOM 64 NE2 GLN A 5 12.908 1.962 -3.345 1.00 13.21 N ATOM 0 H GLN A 5 12.825 3.741 1.016 1.00 21.40 H new ATOM 0 HA GLN A 5 13.606 1.134 -0.039 1.00 4.11 H new ATOM 0 HB2 GLN A 5 13.386 3.457 -1.276 1.00 11.31 H new ATOM 0 HB3 GLN A 5 14.970 3.770 -0.594 1.00 11.31 H new ATOM 0 HG2 GLN A 5 15.403 2.894 -2.739 1.00 33.44 H new ATOM 0 HG3 GLN A 5 15.728 1.566 -1.644 1.00 33.44 H new ATOM 0 HE21 GLN A 5 12.816 2.973 -3.249 1.00 13.21 H new ATOM 0 HE22 GLN A 5 12.207 1.433 -3.864 1.00 13.21 H new ATOM 73 N ALA A 6 15.420 2.886 2.065 1.00 72.22 N ATOM 74 CA ALA A 6 16.565 2.823 2.964 1.00 45.13 C ATOM 75 C ALA A 6 16.203 2.119 4.267 1.00 52.30 C ATOM 76 O ALA A 6 15.156 2.386 4.857 1.00 53.13 O ATOM 77 CB ALA A 6 17.092 4.222 3.246 1.00 11.51 C ATOM 0 H ALA A 6 14.842 3.719 2.176 1.00 72.22 H new ATOM 0 HA ALA A 6 17.348 2.243 2.475 1.00 45.13 H new ATOM 0 HB1 ALA A 6 17.947 4.160 3.919 1.00 11.51 H new ATOM 0 HB2 ALA A 6 17.399 4.690 2.311 1.00 11.51 H new ATOM 0 HB3 ALA A 6 16.308 4.820 3.710 1.00 11.51 H new ATOM 83 N TRP A 7 17.074 1.220 4.710 1.00 33.01 N ATOM 84 CA TRP A 7 16.844 0.477 5.944 1.00 11.10 C ATOM 85 C TRP A 7 16.521 1.422 7.096 1.00 34.11 C ATOM 86 O TRP A 7 16.882 2.599 7.085 1.00 32.10 O ATOM 87 CB TRP A 7 18.071 -0.368 6.290 1.00 35.54 C ATOM 88 CG TRP A 7 19.353 0.406 6.261 1.00 4.02 C ATOM 89 CD1 TRP A 7 20.178 0.585 5.188 1.00 64.03 C ATOM 90 CD2 TRP A 7 19.958 1.104 7.355 1.00 22.13 C ATOM 91 NE1 TRP A 7 21.260 1.352 5.549 1.00 53.24 N ATOM 92 CE2 TRP A 7 21.148 1.684 6.873 1.00 73.02 C ATOM 93 CE3 TRP A 7 19.610 1.297 8.695 1.00 52.03 C ATOM 94 CZ2 TRP A 7 21.988 2.441 7.684 1.00 44.50 C ATOM 95 CZ3 TRP A 7 20.445 2.049 9.499 1.00 64.25 C ATOM 96 CH2 TRP A 7 21.623 2.614 8.991 1.00 11.23 C ATOM 0 H TRP A 7 17.946 0.988 4.234 1.00 33.01 H new ATOM 0 HA TRP A 7 15.990 -0.182 5.789 1.00 11.10 H new ATOM 0 HB2 TRP A 7 17.938 -0.799 7.282 1.00 35.54 H new ATOM 0 HB3 TRP A 7 18.141 -1.199 5.588 1.00 35.54 H new ATOM 0 HD1 TRP A 7 20.006 0.183 4.201 1.00 64.03 H new ATOM 0 HE1 TRP A 7 22.023 1.629 4.931 1.00 53.24 H new ATOM 0 HE3 TRP A 7 18.704 0.866 9.095 1.00 52.03 H new ATOM 0 HZ2 TRP A 7 22.896 2.877 7.295 1.00 44.50 H new ATOM 0 HZ3 TRP A 7 20.186 2.204 10.536 1.00 64.25 H new ATOM 0 HH2 TRP A 7 22.255 3.197 9.644 1.00 11.23 H new ATOM 107 N PRO A 8 15.824 0.898 8.115 1.00 22.45 N ATOM 108 CA PRO A 8 15.388 -0.502 8.139 1.00 4.14 C ATOM 109 C PRO A 8 14.293 -0.786 7.117 1.00 44.41 C ATOM 110 O PRO A 8 13.700 0.125 6.538 1.00 33.25 O ATOM 111 CB PRO A 8 14.852 -0.682 9.562 1.00 54.14 C ATOM 112 CG PRO A 8 14.446 0.686 9.990 1.00 43.34 C ATOM 113 CD PRO A 8 15.408 1.631 9.323 1.00 61.41 C ATOM 0 HA PRO A 8 16.198 -1.186 7.884 1.00 4.14 H new ATOM 0 HB2 PRO A 8 14.007 -1.370 9.583 1.00 54.14 H new ATOM 0 HB3 PRO A 8 15.615 -1.094 10.223 1.00 54.14 H new ATOM 0 HG2 PRO A 8 13.419 0.900 9.692 1.00 43.34 H new ATOM 0 HG3 PRO A 8 14.490 0.785 11.075 1.00 43.34 H new ATOM 0 HD2 PRO A 8 14.932 2.579 9.074 1.00 61.41 H new ATOM 0 HD3 PRO A 8 16.257 1.860 9.966 1.00 61.41 H new ATOM 121 N PRO A 9 14.017 -2.078 6.887 1.00 4.04 N ATOM 122 CA PRO A 9 12.991 -2.511 5.934 1.00 21.14 C ATOM 123 C PRO A 9 11.580 -2.194 6.418 1.00 22.42 C ATOM 124 O PRO A 9 10.985 -2.965 7.172 1.00 72.23 O ATOM 125 CB PRO A 9 13.201 -4.025 5.851 1.00 33.23 C ATOM 126 CG PRO A 9 13.834 -4.392 7.149 1.00 40.30 C ATOM 127 CD PRO A 9 14.685 -3.216 7.541 1.00 45.11 C ATOM 0 HA PRO A 9 13.083 -2.001 4.975 1.00 21.14 H new ATOM 0 HB2 PRO A 9 12.255 -4.549 5.710 1.00 33.23 H new ATOM 0 HB3 PRO A 9 13.841 -4.290 5.010 1.00 33.23 H new ATOM 0 HG2 PRO A 9 13.079 -4.597 7.907 1.00 40.30 H new ATOM 0 HG3 PRO A 9 14.437 -5.294 7.048 1.00 40.30 H new ATOM 0 HD2 PRO A 9 14.724 -3.091 8.623 1.00 45.11 H new ATOM 0 HD3 PRO A 9 15.713 -3.331 7.196 1.00 45.11 H new ATOM 135 N ILE A 10 11.051 -1.057 5.980 1.00 31.12 N ATOM 136 CA ILE A 10 9.709 -0.640 6.368 1.00 61.41 C ATOM 137 C ILE A 10 8.790 -0.549 5.155 1.00 73.33 C ATOM 138 O ILE A 10 9.235 -0.254 4.045 1.00 11.03 O ATOM 139 CB ILE A 10 9.728 0.722 7.087 1.00 62.52 C ATOM 140 CG1 ILE A 10 10.748 0.706 8.227 1.00 2.52 C ATOM 141 CG2 ILE A 10 8.342 1.062 7.613 1.00 0.13 C ATOM 142 CD1 ILE A 10 10.947 2.058 8.878 1.00 62.53 C ATOM 0 H ILE A 10 11.531 -0.408 5.356 1.00 31.12 H new ATOM 0 HA ILE A 10 9.329 -1.398 7.053 1.00 61.41 H new ATOM 0 HB ILE A 10 10.022 1.491 6.372 1.00 62.52 H new ATOM 0 HG12 ILE A 10 10.424 -0.009 8.984 1.00 2.52 H new ATOM 0 HG13 ILE A 10 11.705 0.352 7.843 1.00 2.52 H new ATOM 0 HG21 ILE A 10 8.371 2.027 8.119 1.00 0.13 H new ATOM 0 HG22 ILE A 10 7.639 1.109 6.782 1.00 0.13 H new ATOM 0 HG23 ILE A 10 8.021 0.294 8.316 1.00 0.13 H new ATOM 0 HD11 ILE A 10 11.683 1.972 9.677 1.00 62.53 H new ATOM 0 HD12 ILE A 10 11.301 2.772 8.134 1.00 62.53 H new ATOM 0 HD13 ILE A 10 10.000 2.405 9.292 1.00 62.53 H new ATOM 154 N CYS A 11 7.504 -0.803 5.373 1.00 32.14 N ATOM 155 CA CYS A 11 6.520 -0.749 4.299 1.00 13.22 C ATOM 156 C CYS A 11 5.152 -0.333 4.835 1.00 64.34 C ATOM 157 O CYS A 11 4.667 -0.884 5.823 1.00 61.21 O ATOM 158 CB CYS A 11 6.416 -2.108 3.605 1.00 61.22 C ATOM 159 SG CYS A 11 7.213 -2.169 1.968 1.00 74.44 S ATOM 0 H CYS A 11 7.119 -1.049 6.285 1.00 32.14 H new ATOM 0 HA CYS A 11 6.850 -0.004 3.575 1.00 13.22 H new ATOM 0 HB2 CYS A 11 6.867 -2.866 4.245 1.00 61.22 H new ATOM 0 HB3 CYS A 11 5.363 -2.368 3.495 1.00 61.22 H new ATOM 164 N PHE A 12 4.536 0.642 4.175 1.00 62.23 N ATOM 165 CA PHE A 12 3.225 1.132 4.584 1.00 3.20 C ATOM 166 C PHE A 12 2.114 0.268 3.996 1.00 55.32 C ATOM 167 O PHE A 12 2.309 -0.463 3.025 1.00 72.02 O ATOM 168 CB PHE A 12 3.042 2.587 4.146 1.00 31.23 C ATOM 169 CG PHE A 12 3.490 3.584 5.176 1.00 32.25 C ATOM 170 CD1 PHE A 12 2.571 4.403 5.812 1.00 1.31 C ATOM 171 CD2 PHE A 12 4.830 3.702 5.509 1.00 72.12 C ATOM 172 CE1 PHE A 12 2.980 5.322 6.761 1.00 72.41 C ATOM 173 CE2 PHE A 12 5.244 4.618 6.457 1.00 23.00 C ATOM 174 CZ PHE A 12 4.318 5.430 7.083 1.00 64.31 C ATOM 0 H PHE A 12 4.924 1.108 3.355 1.00 62.23 H new ATOM 0 HA PHE A 12 3.167 1.077 5.671 1.00 3.20 H new ATOM 0 HB2 PHE A 12 3.600 2.753 3.224 1.00 31.23 H new ATOM 0 HB3 PHE A 12 1.990 2.760 3.918 1.00 31.23 H new ATOM 0 HD1 PHE A 12 1.523 4.323 5.564 1.00 1.31 H new ATOM 0 HD2 PHE A 12 5.559 3.071 5.022 1.00 72.12 H new ATOM 0 HE1 PHE A 12 2.254 5.954 7.250 1.00 72.41 H new ATOM 0 HE2 PHE A 12 6.291 4.699 6.709 1.00 23.00 H new ATOM 0 HZ PHE A 12 4.640 6.148 7.823 1.00 64.31 H new ATOM 184 N PRO A 13 0.918 0.353 4.598 1.00 51.02 N ATOM 185 CA PRO A 13 -0.249 -0.413 4.151 1.00 32.54 C ATOM 186 C PRO A 13 -0.782 0.072 2.808 1.00 60.45 C ATOM 187 O PRO A 13 -1.294 -0.716 2.011 1.00 3.42 O ATOM 188 CB PRO A 13 -1.280 -0.166 5.256 1.00 63.10 C ATOM 189 CG PRO A 13 -0.886 1.140 5.856 1.00 72.34 C ATOM 190 CD PRO A 13 0.613 1.204 5.760 1.00 1.12 C ATOM 0 HA PRO A 13 -0.011 -1.466 3.998 1.00 32.54 H new ATOM 0 HB2 PRO A 13 -2.292 -0.127 4.852 1.00 63.10 H new ATOM 0 HB3 PRO A 13 -1.264 -0.964 5.998 1.00 63.10 H new ATOM 0 HG2 PRO A 13 -1.347 1.970 5.321 1.00 72.34 H new ATOM 0 HG3 PRO A 13 -1.214 1.208 6.893 1.00 72.34 H new ATOM 0 HD2 PRO A 13 0.963 2.226 5.612 1.00 1.12 H new ATOM 0 HD3 PRO A 13 1.090 0.832 6.667 1.00 1.12 H new ATOM 198 N ASP A 14 -0.658 1.371 2.562 1.00 51.24 N ATOM 199 CA ASP A 14 -1.126 1.961 1.313 1.00 40.03 C ATOM 200 C ASP A 14 -0.564 1.207 0.112 1.00 42.24 C ATOM 201 O ASP A 14 -1.312 0.621 -0.672 1.00 33.25 O ATOM 202 CB ASP A 14 -0.725 3.435 1.238 1.00 12.25 C ATOM 203 CG ASP A 14 -0.797 3.984 -0.173 1.00 11.42 C ATOM 204 OD1 ASP A 14 0.241 3.976 -0.867 1.00 24.13 O ATOM 205 OD2 ASP A 14 -1.892 4.422 -0.584 1.00 20.23 O ATOM 0 H ASP A 14 -0.237 2.036 3.211 1.00 51.24 H new ATOM 0 HA ASP A 14 -2.213 1.887 1.290 1.00 40.03 H new ATOM 0 HB2 ASP A 14 -1.378 4.020 1.886 1.00 12.25 H new ATOM 0 HB3 ASP A 14 0.290 3.552 1.619 1.00 12.25 H new TER 210 ASP A 14