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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.213 X(o=-0.21,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0111) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.826 -1.036 3.428 1.00 0.00 N ATOM 2 CA CYS A 1 -5.776 -0.401 2.612 1.00 0.00 C ATOM 3 C CYS A 1 -5.974 1.111 2.514 1.00 0.00 C ATOM 4 O CYS A 1 -7.072 1.573 2.207 1.00 0.00 O ATOM 5 CB CYS A 1 -5.734 -1.000 1.200 1.00 0.00 C ATOM 6 SG CYS A 1 -4.608 -0.138 0.066 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.659 -2.062 3.472 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.805 -0.640 4.390 1.00 0.00 H new ATOM 0 H3 CYS A 1 -7.756 -0.855 2.999 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.828 -0.597 3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.434 -2.046 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.739 -0.984 0.779 1.00 0.00 H new ATOM 13 N ARG A 2 -4.894 1.872 2.726 1.00 0.00 N ATOM 14 CA ARG A 2 -4.856 3.301 2.457 1.00 0.00 C ATOM 15 C ARG A 2 -4.542 3.456 0.966 1.00 0.00 C ATOM 16 O ARG A 2 -3.396 3.700 0.587 1.00 0.00 O ATOM 17 CB ARG A 2 -3.821 3.983 3.367 1.00 0.00 C ATOM 18 CG ARG A 2 -3.976 3.631 4.855 1.00 0.00 C ATOM 19 CD ARG A 2 -5.378 3.916 5.405 1.00 0.00 C ATOM 20 NE ARG A 2 -5.450 3.601 6.837 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.581 3.583 7.563 1.00 0.00 C ATOM 22 NH1 ARG A 2 -7.760 3.903 7.011 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.529 3.239 8.857 1.00 0.00 N ATOM 0 H ARG A 2 -4.017 1.503 3.093 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.806 3.789 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.821 3.701 3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.903 5.063 3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.746 2.575 4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.245 4.197 5.433 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.630 4.964 5.246 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.114 3.325 4.860 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.577 3.379 7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.808 4.165 6.026 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.609 3.884 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.636 2.993 9.284 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.383 3.223 9.415 1.00 0.00 H new ATOM 37 N ALA A 3 -5.572 3.256 0.130 1.00 0.00 N ATOM 38 CA ALA A 3 -5.470 3.132 -1.320 1.00 0.00 C ATOM 39 C ALA A 3 -5.263 4.483 -2.014 1.00 0.00 C ATOM 40 O ALA A 3 -6.069 4.898 -2.843 1.00 0.00 O ATOM 41 CB ALA A 3 -6.714 2.406 -1.848 1.00 0.00 C ATOM 0 H ALA A 3 -6.532 3.174 0.464 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.582 2.545 -1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.646 2.309 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.775 1.415 -1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.606 2.977 -1.590 1.00 0.00 H new ATOM 47 N GLY A 4 -4.139 5.135 -1.712 1.00 0.00 N ATOM 48 CA GLY A 4 -3.685 6.349 -2.362 1.00 0.00 C ATOM 49 C GLY A 4 -2.194 6.512 -2.077 1.00 0.00 C ATOM 50 O GLY A 4 -1.376 6.179 -2.934 1.00 0.00 O ATOM 0 H GLY A 4 -3.503 4.815 -0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.863 6.295 -3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.240 7.210 -1.990 1.00 0.00 H new ATOM 54 N PRO A 5 -1.826 6.980 -0.874 1.00 0.00 N ATOM 55 CA PRO A 5 -0.439 7.136 -0.465 1.00 0.00 C ATOM 56 C PRO A 5 0.281 5.787 -0.381 1.00 0.00 C ATOM 57 O PRO A 5 1.421 5.679 -0.829 1.00 0.00 O ATOM 58 CB PRO A 5 -0.485 7.846 0.892 1.00 0.00 C ATOM 59 CG PRO A 5 -1.866 7.495 1.446 1.00 0.00 C ATOM 60 CD PRO A 5 -2.728 7.397 0.190 1.00 0.00 C ATOM 0 HA PRO A 5 0.128 7.716 -1.193 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.310 7.498 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.360 8.923 0.783 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.852 6.556 1.999 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.233 8.262 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.535 6.677 0.324 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.192 8.356 -0.043 1.00 0.00 H new ATOM 68 N LEU A 6 -0.380 4.772 0.193 1.00 0.00 N ATOM 69 CA LEU A 6 0.188 3.445 0.402 1.00 0.00 C ATOM 70 C LEU A 6 -0.425 2.424 -0.564 1.00 0.00 C ATOM 71 O LEU A 6 -0.414 1.232 -0.268 1.00 0.00 O ATOM 72 CB LEU A 6 -0.033 3.017 1.864 1.00 0.00 C ATOM 73 CG LEU A 6 0.389 4.056 2.920 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.178 3.462 4.318 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.854 4.483 2.773 1.00 0.00 C ATOM 0 H LEU A 6 -1.339 4.858 0.528 1.00 0.00 H new ATOM 0 HA LEU A 6 1.258 3.484 0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.090 2.789 2.004 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.519 2.094 2.044 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.227 4.943 2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.474 4.191 5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.874 3.210 4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.783 2.562 4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.098 5.216 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.500 3.612 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.007 4.925 1.789 1.00 0.00 H new ATOM 87 N GLN A 7 -0.957 2.865 -1.713 1.00 0.00 N ATOM 88 CA GLN A 7 -1.645 1.989 -2.656 1.00 0.00 C ATOM 89 C GLN A 7 -0.698 0.897 -3.162 1.00 0.00 C ATOM 90 O GLN A 7 -0.978 -0.289 -3.001 1.00 0.00 O ATOM 91 CB GLN A 7 -2.226 2.826 -3.805 1.00 0.00 C ATOM 92 CG GLN A 7 -3.194 2.010 -4.669 1.00 0.00 C ATOM 93 CD GLN A 7 -3.828 2.871 -5.760 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.501 2.723 -6.935 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.740 3.772 -5.384 1.00 0.00 N ATOM 0 H GLN A 7 -0.919 3.840 -2.009 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.472 1.487 -2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.745 3.693 -3.397 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.414 3.204 -4.426 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.662 1.175 -5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.975 1.584 -4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.987 3.867 -4.399 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.189 4.365 -6.082 1.00 0.00 H new ATOM 104 N TRP A 8 0.438 1.316 -3.729 1.00 0.00 N ATOM 105 CA TRP A 8 1.548 0.461 -4.138 1.00 0.00 C ATOM 106 C TRP A 8 1.925 -0.541 -3.040 1.00 0.00 C ATOM 107 O TRP A 8 2.189 -1.709 -3.323 1.00 0.00 O ATOM 108 CB TRP A 8 2.749 1.355 -4.479 1.00 0.00 C ATOM 109 CG TRP A 8 3.286 2.161 -3.330 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.803 3.352 -2.911 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.329 1.800 -2.375 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.451 3.745 -1.759 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.408 2.823 -1.385 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.181 0.686 -2.214 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.299 2.750 -0.304 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.101 0.618 -1.152 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.164 1.649 -0.199 1.00 0.00 C ATOM 0 H TRP A 8 0.613 2.302 -3.922 1.00 0.00 H new ATOM 0 HA TRP A 8 1.247 -0.119 -5.010 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.550 0.728 -4.870 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.460 2.037 -5.278 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.024 3.913 -3.406 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.249 4.605 -1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.125 -0.130 -2.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.319 3.533 0.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.763 -0.231 -1.069 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.876 1.595 0.612 1.00 0.00 H new ATOM 128 N LEU A 9 1.952 -0.066 -1.789 1.00 0.00 N ATOM 129 CA LEU A 9 2.360 -0.818 -0.617 1.00 0.00 C ATOM 130 C LEU A 9 1.377 -1.969 -0.397 1.00 0.00 C ATOM 131 O LEU A 9 1.795 -3.113 -0.234 1.00 0.00 O ATOM 132 CB LEU A 9 2.438 0.146 0.583 1.00 0.00 C ATOM 133 CG LEU A 9 3.567 -0.172 1.572 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.756 0.999 2.540 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.257 -1.421 2.390 1.00 0.00 C ATOM 0 H LEU A 9 1.678 0.891 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 9 3.348 -1.260 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.571 1.162 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.487 0.124 1.115 1.00 0.00 H new ATOM 0 HG LEU A 9 4.473 -0.342 0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.559 0.767 3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.012 1.897 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.831 1.168 3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.078 -1.617 3.080 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.337 -1.267 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.134 -2.273 1.721 1.00 0.00 H new ATOM 147 N CYS A 10 0.072 -1.669 -0.445 1.00 0.00 N ATOM 148 CA CYS A 10 -0.975 -2.671 -0.325 1.00 0.00 C ATOM 149 C CYS A 10 -0.812 -3.758 -1.381 1.00 0.00 C ATOM 150 O CYS A 10 -0.817 -4.937 -1.044 1.00 0.00 O ATOM 151 CB CYS A 10 -2.369 -2.051 -0.436 1.00 0.00 C ATOM 152 SG CYS A 10 -2.744 -0.693 0.693 1.00 0.00 S ATOM 0 H CYS A 10 -0.280 -0.720 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.876 -3.116 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.501 -1.692 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.105 -2.839 -0.277 1.00 0.00 H new ATOM 157 N GLU A 11 -0.672 -3.370 -2.654 1.00 0.00 N ATOM 158 CA GLU A 11 -0.556 -4.323 -3.748 1.00 0.00 C ATOM 159 C GLU A 11 0.662 -5.231 -3.573 1.00 0.00 C ATOM 160 O GLU A 11 0.543 -6.446 -3.722 1.00 0.00 O ATOM 161 CB GLU A 11 -0.526 -3.601 -5.103 1.00 0.00 C ATOM 162 CG GLU A 11 -1.778 -2.752 -5.363 1.00 0.00 C ATOM 163 CD GLU A 11 -3.071 -3.539 -5.166 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.431 -4.286 -6.102 1.00 0.00 O ATOM 165 OE2 GLU A 11 -3.669 -3.389 -4.078 1.00 0.00 O ATOM 0 H GLU A 11 -0.637 -2.393 -2.946 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.440 -4.961 -3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.355 -2.961 -5.147 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.424 -4.339 -5.899 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.775 -1.892 -4.694 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.745 -2.364 -6.381 1.00 0.00 H new ATOM 172 N LYS A 12 1.823 -4.652 -3.247 1.00 0.00 N ATOM 173 CA LYS A 12 3.064 -5.400 -3.123 1.00 0.00 C ATOM 174 C LYS A 12 3.032 -6.357 -1.925 1.00 0.00 C ATOM 175 O LYS A 12 3.257 -7.555 -2.091 1.00 0.00 O ATOM 176 CB LYS A 12 4.255 -4.440 -3.053 1.00 0.00 C ATOM 177 CG LYS A 12 5.547 -5.213 -3.347 1.00 0.00 C ATOM 178 CD LYS A 12 6.803 -4.430 -2.964 1.00 0.00 C ATOM 179 CE LYS A 12 6.892 -3.030 -3.581 1.00 0.00 C ATOM 180 NZ LYS A 12 6.815 -3.068 -5.050 1.00 0.00 N ATOM 0 H LYS A 12 1.921 -3.653 -3.063 1.00 0.00 H new ATOM 0 HA LYS A 12 3.180 -6.020 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.129 -3.632 -3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.309 -3.981 -2.066 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.532 -6.157 -2.803 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.586 -5.457 -4.409 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.842 -4.338 -1.879 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.679 -5.003 -3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.084 -2.410 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.828 -2.560 -3.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.947 -2.109 -5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.560 -3.692 -5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.884 -3.430 -5.340 1.00 0.00 H new ATOM 194 N TYR A 13 2.783 -5.828 -0.721 1.00 0.00 N ATOM 195 CA TYR A 13 2.933 -6.567 0.527 1.00 0.00 C ATOM 196 C TYR A 13 1.650 -7.292 0.930 1.00 0.00 C ATOM 197 O TYR A 13 1.701 -8.477 1.256 1.00 0.00 O ATOM 198 CB TYR A 13 3.383 -5.617 1.644 1.00 0.00 C ATOM 199 CG TYR A 13 4.818 -5.142 1.517 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.129 -3.991 0.771 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.850 -5.858 2.154 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.453 -3.524 0.709 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.179 -5.408 2.069 1.00 0.00 C ATOM 204 CZ TYR A 13 7.480 -4.236 1.353 1.00 0.00 C ATOM 205 OH TYR A 13 8.766 -3.788 1.282 1.00 0.00 O ATOM 0 H TYR A 13 2.469 -4.866 -0.590 1.00 0.00 H new ATOM 0 HA TYR A 13 3.694 -7.331 0.367 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.724 -4.749 1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.262 -6.120 2.604 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.347 -3.464 0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.620 -6.755 2.709 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.681 -2.618 0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.969 -5.963 2.554 1.00 0.00 H new ATOM 0 HH TYR A 13 9.352 -4.394 1.782 1.00 0.00 H new ATOM 215 N PHE A 14 0.512 -6.589 0.940 1.00 0.00 N ATOM 216 CA PHE A 14 -0.729 -7.106 1.514 1.00 0.00 C ATOM 217 C PHE A 14 -1.560 -7.875 0.478 1.00 0.00 C ATOM 218 O PHE A 14 -2.437 -8.649 0.857 1.00 0.00 O ATOM 219 CB PHE A 14 -1.548 -5.958 2.133 1.00 0.00 C ATOM 220 CG PHE A 14 -0.808 -4.970 3.028 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.375 -5.328 3.707 1.00 0.00 C ATOM 222 CD2 PHE A 14 -1.314 -3.663 3.174 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.103 -4.358 4.418 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.588 -2.694 3.888 1.00 0.00 C ATOM 225 CZ PHE A 14 0.635 -3.035 4.489 1.00 0.00 C ATOM 0 H PHE A 14 0.428 -5.650 0.551 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.464 -7.812 2.301 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.008 -5.396 1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.358 -6.398 2.715 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.723 -6.350 3.681 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.266 -3.404 2.734 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.024 -4.630 4.911 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.970 -1.688 3.974 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.214 -2.283 5.004 1.00 0.00 H new ATOM 235 N GLY A 15 -1.301 -7.658 -0.818 1.00 0.00 N ATOM 236 CA GLY A 15 -2.063 -8.238 -1.912 1.00 0.00 C ATOM 237 C GLY A 15 -3.380 -7.488 -2.110 1.00 0.00 C ATOM 238 O GLY A 15 -4.428 -8.104 -2.283 1.00 0.00 O ATOM 0 H GLY A 15 -0.537 -7.060 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.476 -8.201 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.265 -9.289 -1.704 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.332 -6.154 -2.085 1.00 0.00 N TER 245 NH2 A 16