USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 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 CYS N :NH3+ -125:sc= 0.471 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0.511 K(o=0.51,f=-2.6) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.809 -3.188 -4.162 1.00 0.00 N ATOM 2 CA CYS A 1 -6.797 -2.355 -2.946 1.00 0.00 C ATOM 3 C CYS A 1 -7.173 -0.908 -3.263 1.00 0.00 C ATOM 4 O CYS A 1 -6.886 -0.422 -4.356 1.00 0.00 O ATOM 5 CB CYS A 1 -5.434 -2.455 -2.253 1.00 0.00 C ATOM 6 SG CYS A 1 -5.313 -1.663 -0.628 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.436 -4.005 -4.017 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.155 -2.625 -4.965 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.845 -3.522 -4.363 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.552 -2.731 -2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.181 -3.509 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.682 -2.014 -2.907 1.00 0.00 H new ATOM 13 N ARG A 2 -7.844 -0.229 -2.325 1.00 0.00 N ATOM 14 CA ARG A 2 -8.309 1.138 -2.512 1.00 0.00 C ATOM 15 C ARG A 2 -7.111 2.086 -2.587 1.00 0.00 C ATOM 16 O ARG A 2 -6.163 1.950 -1.814 1.00 0.00 O ATOM 17 CB ARG A 2 -9.271 1.528 -1.382 1.00 0.00 C ATOM 18 CG ARG A 2 -10.538 0.661 -1.421 1.00 0.00 C ATOM 19 CD ARG A 2 -11.586 1.112 -0.399 1.00 0.00 C ATOM 20 NE ARG A 2 -11.104 0.950 0.979 1.00 0.00 N ATOM 21 CZ ARG A 2 -11.867 1.072 2.079 1.00 0.00 C ATOM 22 NH1 ARG A 2 -13.174 1.353 1.985 1.00 0.00 N ATOM 23 NH2 ARG A 2 -11.313 0.909 3.288 1.00 0.00 N ATOM 0 H ARG A 2 -8.078 -0.620 -1.412 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.857 1.213 -3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.774 1.411 -0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.542 2.580 -1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.970 0.699 -2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.270 -0.378 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.840 2.157 -0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.500 0.534 -0.535 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.117 0.729 1.111 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -13.604 1.478 1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -13.739 1.442 2.830 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.319 0.694 3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.885 1.000 4.128 1.00 0.00 H new ATOM 37 N ALA A 3 -7.144 3.022 -3.544 1.00 0.00 N ATOM 38 CA ALA A 3 -6.011 3.881 -3.851 1.00 0.00 C ATOM 39 C ALA A 3 -5.742 4.912 -2.755 1.00 0.00 C ATOM 40 O ALA A 3 -6.621 5.242 -1.959 1.00 0.00 O ATOM 41 CB ALA A 3 -6.212 4.544 -5.215 1.00 0.00 C ATOM 0 H ALA A 3 -7.964 3.199 -4.125 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.121 3.254 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.359 5.185 -5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.298 3.776 -5.984 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.122 5.144 -5.198 1.00 0.00 H new ATOM 47 N GLY A 4 -4.497 5.397 -2.721 1.00 0.00 N ATOM 48 CA GLY A 4 -3.971 6.266 -1.683 1.00 0.00 C ATOM 49 C GLY A 4 -2.442 6.292 -1.777 1.00 0.00 C ATOM 50 O GLY A 4 -1.873 5.684 -2.684 1.00 0.00 O ATOM 0 H GLY A 4 -3.810 5.183 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.372 7.273 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.281 5.909 -0.701 1.00 0.00 H new ATOM 54 N PRO A 5 -1.760 6.974 -0.844 1.00 0.00 N ATOM 55 CA PRO A 5 -0.307 7.072 -0.822 1.00 0.00 C ATOM 56 C PRO A 5 0.360 5.710 -0.600 1.00 0.00 C ATOM 57 O PRO A 5 1.488 5.512 -1.047 1.00 0.00 O ATOM 58 CB PRO A 5 0.023 8.060 0.300 1.00 0.00 C ATOM 59 CG PRO A 5 -1.177 7.950 1.239 1.00 0.00 C ATOM 60 CD PRO A 5 -2.339 7.689 0.281 1.00 0.00 C ATOM 0 HA PRO A 5 0.079 7.417 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.953 7.798 0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.142 9.074 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.055 7.139 1.957 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.325 8.864 1.814 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.119 7.099 0.762 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.799 8.623 -0.042 1.00 0.00 H new ATOM 68 N LEU A 6 -0.332 4.777 0.070 1.00 0.00 N ATOM 69 CA LEU A 6 0.146 3.423 0.324 1.00 0.00 C ATOM 70 C LEU A 6 -0.509 2.407 -0.621 1.00 0.00 C ATOM 71 O LEU A 6 -0.604 1.234 -0.266 1.00 0.00 O ATOM 72 CB LEU A 6 -0.122 3.052 1.793 1.00 0.00 C ATOM 73 CG LEU A 6 0.422 4.056 2.822 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.161 3.506 4.230 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.922 4.319 2.650 1.00 0.00 C ATOM 0 H LEU A 6 -1.259 4.953 0.456 1.00 0.00 H new ATOM 0 HA LEU A 6 1.219 3.394 0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.198 2.953 1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.318 2.075 1.992 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.092 5.005 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.542 4.208 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.911 3.371 4.375 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.666 2.547 4.345 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.254 5.035 3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.471 3.385 2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.109 4.724 1.655 1.00 0.00 H new ATOM 87 N GLN A 7 -0.949 2.823 -1.819 1.00 0.00 N ATOM 88 CA GLN A 7 -1.522 1.908 -2.803 1.00 0.00 C ATOM 89 C GLN A 7 -0.487 0.854 -3.199 1.00 0.00 C ATOM 90 O GLN A 7 -0.755 -0.342 -3.111 1.00 0.00 O ATOM 91 CB GLN A 7 -2.009 2.687 -4.036 1.00 0.00 C ATOM 92 CG GLN A 7 -2.503 1.803 -5.195 1.00 0.00 C ATOM 93 CD GLN A 7 -3.750 0.982 -4.858 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.734 0.149 -3.956 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.840 1.198 -5.596 1.00 0.00 N ATOM 0 H GLN A 7 -0.916 3.795 -2.125 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.380 1.402 -2.361 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.817 3.353 -3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.196 3.317 -4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.718 2.436 -6.056 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.702 1.125 -5.490 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.823 1.897 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.691 0.664 -5.418 1.00 0.00 H new ATOM 104 N TRP A 8 0.695 1.316 -3.625 1.00 0.00 N ATOM 105 CA TRP A 8 1.825 0.473 -3.987 1.00 0.00 C ATOM 106 C TRP A 8 2.118 -0.544 -2.883 1.00 0.00 C ATOM 107 O TRP A 8 2.307 -1.724 -3.163 1.00 0.00 O ATOM 108 CB TRP A 8 3.056 1.351 -4.262 1.00 0.00 C ATOM 109 CG TRP A 8 3.586 2.107 -3.079 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.126 3.298 -2.636 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.616 1.701 -2.124 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.779 3.654 -1.476 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.709 2.701 -1.111 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.446 0.567 -1.983 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.590 2.586 -0.025 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.362 0.462 -0.920 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.435 1.468 0.059 1.00 0.00 C ATOM 0 H TRP A 8 0.890 2.312 -3.728 1.00 0.00 H new ATOM 0 HA TRP A 8 1.578 -0.082 -4.892 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.852 0.718 -4.653 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.803 2.066 -5.045 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.359 3.885 -3.120 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.598 4.512 -0.954 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.376 -0.234 -2.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.618 3.350 0.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.013 -0.397 -0.856 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.139 1.381 0.873 1.00 0.00 H new ATOM 128 N LEU A 9 2.143 -0.073 -1.630 1.00 0.00 N ATOM 129 CA LEU A 9 2.490 -0.855 -0.456 1.00 0.00 C ATOM 130 C LEU A 9 1.443 -1.953 -0.260 1.00 0.00 C ATOM 131 O LEU A 9 1.790 -3.124 -0.116 1.00 0.00 O ATOM 132 CB LEU A 9 2.602 0.096 0.751 1.00 0.00 C ATOM 133 CG LEU A 9 3.697 -0.310 1.748 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.938 0.816 2.758 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.325 -1.573 2.520 1.00 0.00 C ATOM 0 H LEU A 9 1.913 0.896 -1.407 1.00 0.00 H new ATOM 0 HA LEU A 9 3.454 -1.351 -0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.804 1.105 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.643 0.128 1.269 1.00 0.00 H new ATOM 0 HG LEU A 9 4.598 -0.504 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.717 0.515 3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.253 1.717 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.017 1.018 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.127 -1.825 3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.404 -1.401 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.178 -2.397 1.821 1.00 0.00 H new ATOM 147 N CYS A 10 0.161 -1.568 -0.299 1.00 0.00 N ATOM 148 CA CYS A 10 -0.966 -2.472 -0.151 1.00 0.00 C ATOM 149 C CYS A 10 -0.905 -3.596 -1.185 1.00 0.00 C ATOM 150 O CYS A 10 -0.907 -4.767 -0.816 1.00 0.00 O ATOM 151 CB CYS A 10 -2.282 -1.693 -0.251 1.00 0.00 C ATOM 152 SG CYS A 10 -3.736 -2.652 0.239 1.00 0.00 S ATOM 0 H CYS A 10 -0.118 -0.597 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.916 -2.934 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.216 -0.804 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.413 -1.350 -1.277 1.00 0.00 H new ATOM 157 N GLU A 11 -0.826 -3.242 -2.472 1.00 0.00 N ATOM 158 CA GLU A 11 -0.769 -4.199 -3.569 1.00 0.00 C ATOM 159 C GLU A 11 0.451 -5.118 -3.444 1.00 0.00 C ATOM 160 O GLU A 11 0.319 -6.333 -3.568 1.00 0.00 O ATOM 161 CB GLU A 11 -0.748 -3.442 -4.907 1.00 0.00 C ATOM 162 CG GLU A 11 -2.055 -2.683 -5.181 1.00 0.00 C ATOM 163 CD GLU A 11 -3.201 -3.629 -5.531 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.358 -3.911 -6.739 1.00 0.00 O ATOM 165 OE2 GLU A 11 -3.901 -4.056 -4.588 1.00 0.00 O ATOM 0 H GLU A 11 -0.800 -2.270 -2.779 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.656 -4.831 -3.528 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.083 -2.737 -4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.567 -4.149 -5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.324 -2.096 -4.303 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.902 -1.980 -6.000 1.00 0.00 H new ATOM 172 N LYS A 12 1.631 -4.535 -3.208 1.00 0.00 N ATOM 173 CA LYS A 12 2.904 -5.237 -3.153 1.00 0.00 C ATOM 174 C LYS A 12 2.932 -6.276 -2.031 1.00 0.00 C ATOM 175 O LYS A 12 3.141 -7.459 -2.296 1.00 0.00 O ATOM 176 CB LYS A 12 4.031 -4.208 -3.016 1.00 0.00 C ATOM 177 CG LYS A 12 5.408 -4.873 -2.996 1.00 0.00 C ATOM 178 CD LYS A 12 6.494 -3.795 -2.993 1.00 0.00 C ATOM 179 CE LYS A 12 7.873 -4.433 -2.823 1.00 0.00 C ATOM 180 NZ LYS A 12 8.299 -5.147 -4.038 1.00 0.00 N ATOM 0 H LYS A 12 1.722 -3.532 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 12 3.047 -5.796 -4.078 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.981 -3.501 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.891 -3.635 -2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.506 -5.505 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.524 -5.519 -3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.459 -3.231 -3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.311 -3.087 -2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.603 -3.661 -2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.851 -5.127 -1.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.238 -5.566 -3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.616 -5.900 -4.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.344 -4.480 -4.835 1.00 0.00 H new ATOM 194 N TYR A 13 2.754 -5.834 -0.781 1.00 0.00 N ATOM 195 CA TYR A 13 2.969 -6.668 0.393 1.00 0.00 C ATOM 196 C TYR A 13 1.702 -7.416 0.804 1.00 0.00 C ATOM 197 O TYR A 13 1.780 -8.601 1.120 1.00 0.00 O ATOM 198 CB TYR A 13 3.502 -5.812 1.549 1.00 0.00 C ATOM 199 CG TYR A 13 4.940 -5.361 1.364 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.991 -6.180 1.820 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.233 -4.138 0.736 1.00 0.00 C ATOM 202 CE1 TYR A 13 7.327 -5.775 1.651 1.00 0.00 C ATOM 203 CE2 TYR A 13 6.565 -3.709 0.613 1.00 0.00 C ATOM 204 CZ TYR A 13 7.614 -4.537 1.048 1.00 0.00 C ATOM 205 OH TYR A 13 8.908 -4.139 0.879 1.00 0.00 O ATOM 0 H TYR A 13 2.456 -4.884 -0.561 1.00 0.00 H new ATOM 0 HA TYR A 13 3.711 -7.424 0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.867 -4.933 1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.426 -6.381 2.476 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.770 -7.122 2.301 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.432 -3.527 0.347 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.132 -6.414 1.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.783 -2.742 0.184 1.00 0.00 H new ATOM 0 HH TYR A 13 8.926 -3.260 0.446 1.00 0.00 H new ATOM 215 N PHE A 14 0.546 -6.739 0.829 1.00 0.00 N ATOM 216 CA PHE A 14 -0.669 -7.302 1.413 1.00 0.00 C ATOM 217 C PHE A 14 -1.451 -8.081 0.352 1.00 0.00 C ATOM 218 O PHE A 14 -1.973 -9.156 0.641 1.00 0.00 O ATOM 219 CB PHE A 14 -1.537 -6.205 2.057 1.00 0.00 C ATOM 220 CG PHE A 14 -0.848 -5.182 2.952 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.426 -5.410 3.514 1.00 0.00 C ATOM 222 CD2 PHE A 14 -1.501 -3.962 3.212 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.095 -4.379 4.195 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.844 -2.938 3.917 1.00 0.00 C ATOM 225 CZ PHE A 14 0.463 -3.139 4.391 1.00 0.00 C ATOM 0 H PHE A 14 0.431 -5.799 0.450 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.384 -7.994 2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.039 -5.663 1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.313 -6.695 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.889 -6.381 3.420 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.514 -3.812 2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.096 -4.540 4.568 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.344 -1.997 4.094 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.981 -2.343 4.905 1.00 0.00 H new ATOM 235 N GLY A 15 -1.520 -7.547 -0.874 1.00 0.00 N ATOM 236 CA GLY A 15 -2.178 -8.183 -2.002 1.00 0.00 C ATOM 237 C GLY A 15 -1.369 -9.382 -2.495 1.00 0.00 C ATOM 238 O GLY A 15 -1.842 -10.515 -2.450 1.00 0.00 O ATOM 0 H GLY A 15 -1.109 -6.642 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.177 -8.507 -1.711 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.300 -7.463 -2.811 1.00 0.00 H new HETATM 242 N NH2 A 16 -0.145 -9.137 -2.969 1.00 0.00 N TER 245 NH2 A 16