USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -100:sc= -0.159 USER MOD Single : A 3 HIS : no HD1:sc= -0.453 X(o=-0.45,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.324 4.050 -2.061 1.00 64.43 N ATOM 2 CA CYS A 1 1.323 4.112 -1.002 1.00 52.03 C ATOM 3 C CYS A 1 -0.032 3.621 -1.503 1.00 62.20 C ATOM 4 O CYS A 1 -0.587 4.161 -2.459 1.00 2.15 O ATOM 5 CB CYS A 1 1.195 5.545 -0.476 1.00 32.34 C ATOM 6 SG CYS A 1 2.496 6.022 0.706 1.00 61.35 S ATOM 0 H3 CYS A 1 3.237 4.389 -1.696 1.00 64.43 H new ATOM 0 HA CYS A 1 1.648 3.461 -0.191 1.00 52.03 H new ATOM 0 HB2 CYS A 1 1.216 6.234 -1.320 1.00 32.34 H new ATOM 0 HB3 CYS A 1 0.223 5.659 0.004 1.00 32.34 H new ATOM 10 N THR A 2 -0.559 2.590 -0.848 1.00 12.31 N ATOM 11 CA THR A 2 -1.847 2.023 -1.229 1.00 54.22 C ATOM 12 C THR A 2 -2.986 2.684 -0.459 1.00 52.32 C ATOM 13 O THR A 2 -2.754 3.507 0.426 1.00 1.54 O ATOM 14 CB THR A 2 -1.888 0.504 -0.979 1.00 23.24 C ATOM 15 OG1 THR A 2 -0.789 0.114 -0.146 1.00 51.40 O ATOM 16 CG2 THR A 2 -1.832 -0.261 -2.292 1.00 65.13 C ATOM 0 H THR A 2 -0.114 2.132 -0.053 1.00 12.31 H new ATOM 0 HA THR A 2 -1.974 2.212 -2.295 1.00 54.22 H new ATOM 0 HB THR A 2 -2.826 0.266 -0.477 1.00 23.24 H new ATOM 0 HG1 THR A 2 -0.076 -0.265 -0.701 1.00 51.40 H new ATOM 0 HG21 THR A 2 -1.862 -1.332 -2.091 1.00 65.13 H new ATOM 0 HG22 THR A 2 -2.685 0.016 -2.911 1.00 65.13 H new ATOM 0 HG23 THR A 2 -0.908 -0.016 -2.817 1.00 65.13 H new ATOM 24 N HIS A 3 -4.215 2.317 -0.802 1.00 25.31 N ATOM 25 CA HIS A 3 -5.392 2.874 -0.142 1.00 61.13 C ATOM 26 C HIS A 3 -6.663 2.172 -0.612 1.00 31.43 C ATOM 27 O HIS A 3 -7.086 2.332 -1.757 1.00 74.14 O ATOM 28 CB HIS A 3 -5.495 4.374 -0.416 1.00 35.54 C ATOM 29 CG HIS A 3 -5.450 4.722 -1.872 1.00 70.52 C ATOM 30 ND1 HIS A 3 -6.547 5.178 -2.571 1.00 20.31 N ATOM 31 CD2 HIS A 3 -4.431 4.679 -2.760 1.00 35.51 C ATOM 32 CE1 HIS A 3 -6.205 5.399 -3.827 1.00 51.52 C ATOM 33 NE2 HIS A 3 -4.925 5.106 -3.969 1.00 74.43 N ATOM 0 H HIS A 3 -4.424 1.637 -1.533 1.00 25.31 H new ATOM 0 HA HIS A 3 -5.285 2.714 0.931 1.00 61.13 H new ATOM 0 HB2 HIS A 3 -6.425 4.750 0.010 1.00 35.54 H new ATOM 0 HB3 HIS A 3 -4.680 4.885 0.097 1.00 35.54 H new ATOM 0 HD2 HIS A 3 -3.417 4.367 -2.557 1.00 35.51 H new ATOM 0 HE1 HIS A 3 -6.861 5.758 -4.606 1.00 51.52 H new ATOM 0 HE2 HIS A 3 -4.391 5.184 -4.834 1.00 74.43 H new ATOM 87 N TRP A 6 -5.501 -3.116 1.803 1.00 70.14 N ATOM 88 CA TRP A 6 -4.288 -3.216 2.609 1.00 35.44 C ATOM 89 C TRP A 6 -3.343 -2.055 2.315 1.00 62.14 C ATOM 90 O TRP A 6 -2.336 -2.205 1.624 1.00 23.34 O ATOM 91 CB TRP A 6 -3.582 -4.546 2.339 1.00 43.31 C ATOM 92 CG TRP A 6 -3.652 -4.977 0.905 1.00 1.02 C ATOM 93 CD1 TRP A 6 -2.897 -4.507 -0.130 1.00 71.13 C ATOM 94 CD2 TRP A 6 -4.529 -5.963 0.351 1.00 35.34 C ATOM 95 NE1 TRP A 6 -3.249 -5.141 -1.297 1.00 44.13 N ATOM 96 CE2 TRP A 6 -4.248 -6.041 -1.029 1.00 44.20 C ATOM 97 CE3 TRP A 6 -5.520 -6.791 0.882 1.00 21.52 C ATOM 98 CZ2 TRP A 6 -4.925 -6.911 -1.878 1.00 3.35 C ATOM 99 CZ3 TRP A 6 -6.192 -7.653 0.037 1.00 70.02 C ATOM 100 CH2 TRP A 6 -5.891 -7.709 -1.330 1.00 25.31 C ATOM 0 HA TRP A 6 -4.573 -3.171 3.660 1.00 35.44 H new ATOM 0 HB2 TRP A 6 -2.536 -4.460 2.634 1.00 43.31 H new ATOM 0 HB3 TRP A 6 -4.028 -5.319 2.965 1.00 43.31 H new ATOM 0 HD1 TRP A 6 -2.134 -3.747 -0.044 1.00 71.13 H new ATOM 0 HE1 TRP A 6 -2.835 -4.970 -2.213 1.00 44.13 H new ATOM 0 HE3 TRP A 6 -5.757 -6.758 1.935 1.00 21.52 H new ATOM 0 HZ2 TRP A 6 -4.696 -6.955 -2.932 1.00 3.35 H new ATOM 0 HZ3 TRP A 6 -6.963 -8.295 0.437 1.00 70.02 H new ATOM 0 HH2 TRP A 6 -6.432 -8.396 -1.964 1.00 25.31 H new ATOM 110 N PRO A 7 -3.673 -0.871 2.852 1.00 34.42 N ATOM 111 CA PRO A 7 -2.867 0.337 2.661 1.00 31.14 C ATOM 112 C PRO A 7 -1.533 0.265 3.397 1.00 75.10 C ATOM 113 O PRO A 7 -1.485 -0.049 4.586 1.00 41.50 O ATOM 114 CB PRO A 7 -3.742 1.445 3.251 1.00 11.10 C ATOM 115 CG PRO A 7 -4.612 0.752 4.242 1.00 11.32 C ATOM 116 CD PRO A 7 -4.860 -0.621 3.687 1.00 3.23 C ATOM 0 HA PRO A 7 -2.607 0.492 1.614 1.00 31.14 H new ATOM 0 HB2 PRO A 7 -3.137 2.217 3.727 1.00 11.10 H new ATOM 0 HB3 PRO A 7 -4.334 1.936 2.479 1.00 11.10 H new ATOM 0 HG2 PRO A 7 -4.126 0.697 5.216 1.00 11.32 H new ATOM 0 HG3 PRO A 7 -5.549 1.291 4.383 1.00 11.32 H new ATOM 0 HD2 PRO A 7 -4.957 -1.363 4.479 1.00 3.23 H new ATOM 0 HD3 PRO A 7 -5.778 -0.658 3.101 1.00 3.23 H new ATOM 121 N ILE A 8 -0.451 0.556 2.681 1.00 41.10 N ATOM 122 CA ILE A 8 0.883 0.526 3.267 1.00 62.23 C ATOM 123 C ILE A 8 1.804 1.532 2.589 1.00 12.24 C ATOM 124 O ILE A 8 1.652 1.829 1.403 1.00 11.35 O ATOM 125 CB ILE A 8 1.509 -0.878 3.168 1.00 55.41 C ATOM 126 CG1 ILE A 8 1.658 -1.289 1.701 1.00 10.11 C ATOM 127 CG2 ILE A 8 0.665 -1.891 3.926 1.00 22.03 C ATOM 128 CD1 ILE A 8 2.994 -0.913 1.100 1.00 43.51 C ATOM 0 H ILE A 8 -0.473 0.815 1.695 1.00 41.10 H new ATOM 0 HA ILE A 8 0.773 0.792 4.318 1.00 62.23 H new ATOM 0 HB ILE A 8 2.500 -0.851 3.622 1.00 55.41 H new ATOM 0 HG12 ILE A 8 1.523 -2.367 1.619 1.00 10.11 H new ATOM 0 HG13 ILE A 8 0.863 -0.823 1.119 1.00 10.11 H new ATOM 0 HG21 ILE A 8 1.121 -2.878 3.846 1.00 22.03 H new ATOM 0 HG22 ILE A 8 0.606 -1.603 4.976 1.00 22.03 H new ATOM 0 HG23 ILE A 8 -0.338 -1.920 3.501 1.00 22.03 H new ATOM 0 HD11 ILE A 8 3.028 -1.235 0.059 1.00 43.51 H new ATOM 0 HD12 ILE A 8 3.124 0.168 1.150 1.00 43.51 H new ATOM 0 HD13 ILE A 8 3.794 -1.401 1.657 1.00 43.51 H new ATOM 139 N CYS A 9 2.765 2.054 3.347 1.00 1.03 N ATOM 140 CA CYS A 9 3.712 3.027 2.819 1.00 35.53 C ATOM 141 C CYS A 9 5.143 2.499 2.912 1.00 25.22 C ATOM 142 O CYS A 9 5.619 2.156 3.994 1.00 22.51 O ATOM 143 CB CYS A 9 3.596 4.348 3.578 1.00 15.43 C ATOM 144 SG CYS A 9 2.588 5.607 2.729 1.00 40.31 S ATOM 0 H CYS A 9 2.907 1.818 4.329 1.00 1.03 H new ATOM 0 HA CYS A 9 3.472 3.197 1.769 1.00 35.53 H new ATOM 0 HB2 CYS A 9 3.164 4.154 4.560 1.00 15.43 H new ATOM 0 HB3 CYS A 9 4.596 4.749 3.743 1.00 15.43 H new ATOM 148 N PHE A 10 5.821 2.436 1.771 1.00 11.30 N ATOM 149 CA PHE A 10 7.195 1.950 1.724 1.00 41.12 C ATOM 150 C PHE A 10 8.180 3.113 1.664 1.00 20.12 C ATOM 151 O PHE A 10 7.832 4.237 1.306 1.00 41.14 O ATOM 152 CB PHE A 10 7.393 1.037 0.514 1.00 65.23 C ATOM 153 CG PHE A 10 7.040 -0.400 0.782 1.00 71.24 C ATOM 154 CD1 PHE A 10 7.613 -1.079 1.844 1.00 50.14 C ATOM 155 CD2 PHE A 10 6.137 -1.069 -0.029 1.00 43.44 C ATOM 156 CE1 PHE A 10 7.293 -2.400 2.094 1.00 63.31 C ATOM 157 CE2 PHE A 10 5.811 -2.388 0.216 1.00 74.23 C ATOM 158 CZ PHE A 10 6.388 -3.056 1.279 1.00 1.32 C ATOM 0 H PHE A 10 5.441 2.715 0.866 1.00 11.30 H new ATOM 0 HA PHE A 10 7.385 1.382 2.634 1.00 41.12 H new ATOM 0 HB2 PHE A 10 6.784 1.404 -0.312 1.00 65.23 H new ATOM 0 HB3 PHE A 10 8.433 1.093 0.193 1.00 65.23 H new ATOM 0 HD1 PHE A 10 8.318 -0.570 2.484 1.00 50.14 H new ATOM 0 HD2 PHE A 10 5.683 -0.553 -0.862 1.00 43.44 H new ATOM 0 HE1 PHE A 10 7.749 -2.919 2.924 1.00 63.31 H new ATOM 0 HE2 PHE A 10 5.105 -2.898 -0.423 1.00 74.23 H new ATOM 0 HZ PHE A 10 6.133 -4.087 1.473 1.00 1.32 H new ATOM 167 N PRO A 11 9.443 2.835 2.023 1.00 35.14 N ATOM 168 CA PRO A 11 10.507 3.845 2.019 1.00 13.30 C ATOM 169 C PRO A 11 10.898 4.269 0.609 1.00 21.45 C ATOM 170 O PRO A 11 11.526 5.311 0.415 1.00 3.11 O ATOM 171 CB PRO A 11 11.676 3.130 2.706 1.00 64.01 C ATOM 172 CG PRO A 11 11.425 1.681 2.470 1.00 45.23 C ATOM 173 CD PRO A 11 9.928 1.516 2.459 1.00 32.33 C ATOM 0 HA PRO A 11 10.199 4.764 2.517 1.00 13.30 H new ATOM 0 HB2 PRO A 11 12.632 3.440 2.285 1.00 64.01 H new ATOM 0 HB3 PRO A 11 11.708 3.358 3.771 1.00 64.01 H new ATOM 0 HG2 PRO A 11 11.860 1.359 1.524 1.00 45.23 H new ATOM 0 HG3 PRO A 11 11.879 1.074 3.253 1.00 45.23 H new ATOM 0 HD2 PRO A 11 9.616 0.727 1.775 1.00 32.33 H new ATOM 0 HD3 PRO A 11 9.545 1.253 3.445 1.00 32.33 H new ATOM 178 N ASP A 12 10.523 3.457 -0.374 1.00 34.43 N ATOM 179 CA ASP A 12 10.833 3.750 -1.769 1.00 10.14 C ATOM 180 C ASP A 12 10.026 4.945 -2.266 1.00 63.02 C ATOM 181 O ASP A 12 10.582 5.996 -2.579 1.00 73.44 O ATOM 182 CB ASP A 12 10.552 2.529 -2.644 1.00 70.52 C ATOM 183 CG ASP A 12 10.743 2.816 -4.119 1.00 10.33 C ATOM 184 OD1 ASP A 12 9.919 2.343 -4.928 1.00 65.30 O ATOM 185 OD2 ASP A 12 11.719 3.513 -4.468 1.00 60.12 O ATOM 0 H ASP A 12 10.004 2.591 -0.231 1.00 34.43 H new ATOM 0 HA ASP A 12 11.892 3.998 -1.835 1.00 10.14 H new ATOM 0 HB2 ASP A 12 11.212 1.714 -2.347 1.00 70.52 H new ATOM 0 HB3 ASP A 12 9.530 2.190 -2.472 1.00 70.52 H new ATOM 189 N GLY A 13 8.709 4.774 -2.337 1.00 41.44 N ATOM 190 CA GLY A 13 7.846 5.846 -2.797 1.00 24.23 C ATOM 191 C GLY A 13 6.542 5.333 -3.375 1.00 72.24 C ATOM 192 O GLY A 13 6.181 5.664 -4.504 1.00 74.11 O ATOM 0 H GLY A 13 8.225 3.913 -2.084 1.00 41.44 H new ATOM 0 HA2 GLY A 13 7.632 6.518 -1.966 1.00 24.23 H new ATOM 0 HA3 GLY A 13 8.370 6.431 -3.553 1.00 24.23 H new ATOM 196 N ARG A 14 5.832 4.517 -2.600 1.00 15.53 N ATOM 197 CA ARG A 14 4.562 3.955 -3.042 1.00 33.03 C ATOM 198 C ARG A 14 3.614 3.763 -1.865 1.00 5.24 C ATOM 199 O ARG A 14 4.000 3.235 -0.822 1.00 53.14 O ATOM 200 CB ARG A 14 4.792 2.618 -3.749 1.00 33.21 C ATOM 201 CG ARG A 14 5.260 2.762 -5.188 1.00 53.02 C ATOM 202 CD ARG A 14 4.134 3.233 -6.096 1.00 43.51 C ATOM 203 NE ARG A 14 4.625 3.639 -7.410 1.00 65.23 N ATOM 204 CZ ARG A 14 3.883 4.287 -8.303 1.00 0.30 C ATOM 205 NH1 ARG A 14 2.626 4.602 -8.022 1.00 11.12 N ATOM 206 NH2 ARG A 14 4.399 4.622 -9.478 1.00 12.22 N ATOM 0 H ARG A 14 6.116 4.231 -1.663 1.00 15.53 H new ATOM 0 HA ARG A 14 4.106 4.656 -3.742 1.00 33.03 H new ATOM 0 HB2 ARG A 14 5.532 2.044 -3.191 1.00 33.21 H new ATOM 0 HB3 ARG A 14 3.865 2.044 -3.733 1.00 33.21 H new ATOM 0 HG2 ARG A 14 6.086 3.471 -5.234 1.00 53.02 H new ATOM 0 HG3 ARG A 14 5.641 1.805 -5.545 1.00 53.02 H new ATOM 0 HD2 ARG A 14 3.404 2.432 -6.213 1.00 43.51 H new ATOM 0 HD3 ARG A 14 3.617 4.070 -5.628 1.00 43.51 H new ATOM 0 HE ARG A 14 5.589 3.413 -7.656 1.00 65.23 H new ATOM 0 HH11 ARG A 14 2.226 4.347 -7.119 1.00 11.12 H new ATOM 0 HH12 ARG A 14 2.059 5.099 -8.709 1.00 11.12 H new ATOM 0 HH21 ARG A 14 5.366 4.383 -9.697 1.00 12.22 H new ATOM 0 HH22 ARG A 14 3.829 5.119 -10.162 1.00 12.22 H new