USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 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 54 N PRO A 5 -1.802 7.078 -0.713 1.00 0.00 N ATOM 55 CA PRO A 5 -0.354 7.139 -0.563 1.00 0.00 C ATOM 56 C PRO A 5 0.312 5.759 -0.538 1.00 0.00 C ATOM 57 O PRO A 5 1.427 5.610 -1.034 1.00 0.00 O ATOM 58 CB PRO A 5 -0.110 7.902 0.743 1.00 0.00 C ATOM 59 CG PRO A 5 -1.352 8.781 0.873 1.00 0.00 C ATOM 60 CD PRO A 5 -2.456 7.897 0.294 1.00 0.00 C ATOM 0 HA PRO A 5 0.095 7.638 -1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.006 7.225 1.591 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.802 8.498 0.697 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.551 9.049 1.911 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.248 9.713 0.318 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.912 7.280 1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.252 8.498 -0.144 1.00 0.00 H new ATOM 68 N LEU A 6 -0.370 4.763 0.046 1.00 0.00 N ATOM 69 CA LEU A 6 0.157 3.425 0.272 1.00 0.00 C ATOM 70 C LEU A 6 -0.484 2.394 -0.666 1.00 0.00 C ATOM 71 O LEU A 6 -0.592 1.230 -0.287 1.00 0.00 O ATOM 72 CB LEU A 6 -0.073 3.043 1.746 1.00 0.00 C ATOM 73 CG LEU A 6 0.391 4.099 2.766 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.127 3.575 4.182 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.878 4.442 2.630 1.00 0.00 C ATOM 0 H LEU A 6 -1.327 4.877 0.380 1.00 0.00 H new ATOM 0 HA LEU A 6 1.225 3.426 0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.136 2.855 1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.448 2.108 1.950 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.173 5.011 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.453 4.317 4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.939 3.387 4.307 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.680 2.648 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.148 5.191 3.374 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.475 3.543 2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.071 4.836 1.632 1.00 0.00 H new ATOM 87 N GLN A 7 -0.904 2.782 -1.882 1.00 0.00 N ATOM 88 CA GLN A 7 -1.505 1.838 -2.824 1.00 0.00 C ATOM 89 C GLN A 7 -0.478 0.790 -3.256 1.00 0.00 C ATOM 90 O GLN A 7 -0.748 -0.405 -3.187 1.00 0.00 O ATOM 91 CB GLN A 7 -2.094 2.553 -4.046 1.00 0.00 C ATOM 92 CG GLN A 7 -2.916 1.558 -4.880 1.00 0.00 C ATOM 93 CD GLN A 7 -3.562 2.204 -6.103 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.033 3.158 -6.669 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.719 1.683 -6.509 1.00 0.00 N ATOM 0 H GLN A 7 -0.837 3.739 -2.229 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.326 1.336 -2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.725 3.382 -3.726 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.294 2.977 -4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.270 0.742 -5.204 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.693 1.120 -4.253 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.124 0.891 -6.011 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.200 2.077 -7.318 1.00 0.00 H new ATOM 104 N TRP A 8 0.701 1.250 -3.690 1.00 0.00 N ATOM 105 CA TRP A 8 1.843 0.409 -4.029 1.00 0.00 C ATOM 106 C TRP A 8 2.141 -0.591 -2.909 1.00 0.00 C ATOM 107 O TRP A 8 2.387 -1.766 -3.170 1.00 0.00 O ATOM 108 CB TRP A 8 3.065 1.302 -4.291 1.00 0.00 C ATOM 109 CG TRP A 8 3.548 2.095 -3.110 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.030 3.269 -2.686 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.578 1.744 -2.134 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.649 3.666 -1.519 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.613 2.757 -1.131 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.461 0.653 -1.973 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.485 2.694 -0.034 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.365 0.600 -0.896 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.376 1.616 0.075 1.00 0.00 C ATOM 0 H TRP A 8 0.887 2.245 -3.817 1.00 0.00 H new ATOM 0 HA TRP A 8 1.609 -0.162 -4.927 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.883 0.675 -4.645 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.822 1.994 -5.097 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.246 3.816 -3.188 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.424 4.520 -1.009 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.442 -0.155 -2.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.471 3.468 0.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.055 -0.227 -0.815 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.068 1.567 0.903 1.00 0.00 H new ATOM 128 N LEU A 9 2.108 -0.106 -1.662 1.00 0.00 N ATOM 129 CA LEU A 9 2.414 -0.873 -0.469 1.00 0.00 C ATOM 130 C LEU A 9 1.357 -1.966 -0.297 1.00 0.00 C ATOM 131 O LEU A 9 1.693 -3.138 -0.137 1.00 0.00 O ATOM 132 CB LEU A 9 2.479 0.087 0.735 1.00 0.00 C ATOM 133 CG LEU A 9 3.621 -0.238 1.708 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.807 0.908 2.706 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.341 -1.515 2.491 1.00 0.00 C ATOM 0 H LEU A 9 1.859 0.862 -1.459 1.00 0.00 H new ATOM 0 HA LEU A 9 3.383 -1.366 -0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.600 1.107 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.531 0.050 1.272 1.00 0.00 H new ATOM 0 HG LEU A 9 4.524 -0.375 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.620 0.666 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.048 1.824 2.167 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.886 1.051 3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.170 -1.715 3.170 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.422 -1.396 3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.230 -2.349 1.799 1.00 0.00 H new ATOM 147 N CYS A 10 0.080 -1.572 -0.376 1.00 0.00 N ATOM 148 CA CYS A 10 -1.067 -2.458 -0.268 1.00 0.00 C ATOM 149 C CYS A 10 -0.978 -3.599 -1.280 1.00 0.00 C ATOM 150 O CYS A 10 -1.027 -4.765 -0.899 1.00 0.00 O ATOM 151 CB CYS A 10 -2.362 -1.658 -0.449 1.00 0.00 C ATOM 152 SG CYS A 10 -3.868 -2.622 -0.175 1.00 0.00 S ATOM 0 H CYS A 10 -0.183 -0.597 -0.521 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.070 -2.905 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.354 -0.813 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.385 -1.247 -1.458 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.908 -1.861 -0.348 1.00 0.00 H new ATOM 157 N GLU A 11 -0.822 -3.256 -2.563 1.00 0.00 N ATOM 158 CA GLU A 11 -0.708 -4.210 -3.655 1.00 0.00 C ATOM 159 C GLU A 11 0.461 -5.170 -3.428 1.00 0.00 C ATOM 160 O GLU A 11 0.274 -6.385 -3.454 1.00 0.00 O ATOM 161 CB GLU A 11 -0.531 -3.455 -4.982 1.00 0.00 C ATOM 162 CG GLU A 11 -1.793 -2.696 -5.413 1.00 0.00 C ATOM 163 CD GLU A 11 -2.888 -3.644 -5.890 1.00 0.00 C ATOM 164 OE1 GLU A 11 -2.874 -3.965 -7.099 1.00 0.00 O ATOM 165 OE2 GLU A 11 -3.719 -4.034 -5.043 1.00 0.00 O ATOM 0 H GLU A 11 -0.771 -2.285 -2.871 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.622 -4.803 -3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.295 -2.750 -4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.255 -4.164 -5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.164 -2.103 -4.577 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.543 -1.998 -6.212 1.00 0.00 H new ATOM 172 N LYS A 12 1.666 -4.625 -3.232 1.00 0.00 N ATOM 173 CA LYS A 12 2.896 -5.399 -3.217 1.00 0.00 C ATOM 174 C LYS A 12 2.974 -6.339 -2.009 1.00 0.00 C ATOM 175 O LYS A 12 3.236 -7.527 -2.182 1.00 0.00 O ATOM 176 CB LYS A 12 4.091 -4.440 -3.289 1.00 0.00 C ATOM 177 CG LYS A 12 5.420 -5.183 -3.484 1.00 0.00 C ATOM 178 CD LYS A 12 6.543 -4.230 -3.917 1.00 0.00 C ATOM 179 CE LYS A 12 6.941 -3.259 -2.802 1.00 0.00 C ATOM 180 NZ LYS A 12 7.941 -2.285 -3.266 1.00 0.00 N ATOM 0 H LYS A 12 1.808 -3.627 -3.079 1.00 0.00 H new ATOM 0 HA LYS A 12 2.916 -6.050 -4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.944 -3.740 -4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.137 -3.850 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.700 -5.678 -2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.294 -5.963 -4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.414 -4.811 -4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.220 -3.664 -4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.057 -2.732 -2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.342 -3.819 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.188 -1.643 -2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.794 -2.788 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.549 -1.735 -4.057 1.00 0.00 H new ATOM 194 N TYR A 13 2.760 -5.815 -0.796 1.00 0.00 N ATOM 195 CA TYR A 13 2.991 -6.558 0.438 1.00 0.00 C ATOM 196 C TYR A 13 1.747 -7.329 0.875 1.00 0.00 C ATOM 197 O TYR A 13 1.851 -8.508 1.207 1.00 0.00 O ATOM 198 CB TYR A 13 3.427 -5.607 1.559 1.00 0.00 C ATOM 199 CG TYR A 13 4.833 -5.055 1.420 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.076 -3.932 0.610 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.884 -5.607 2.177 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.339 -3.320 0.610 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.162 -5.022 2.143 1.00 0.00 C ATOM 204 CZ TYR A 13 7.384 -3.866 1.375 1.00 0.00 C ATOM 205 OH TYR A 13 8.612 -3.271 1.368 1.00 0.00 O ATOM 0 H TYR A 13 2.422 -4.864 -0.648 1.00 0.00 H new ATOM 0 HA TYR A 13 3.785 -7.278 0.240 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.727 -4.772 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.352 -6.133 2.511 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.288 -3.539 -0.015 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.708 -6.482 2.785 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.508 -2.430 0.022 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.972 -5.460 2.706 1.00 0.00 H new ATOM 0 HH TYR A 13 9.222 -3.772 1.949 1.00 0.00 H new ATOM 215 N PHE A 14 0.581 -6.670 0.904 1.00 0.00 N ATOM 216 CA PHE A 14 -0.618 -7.236 1.514 1.00 0.00 C ATOM 217 C PHE A 14 -1.403 -8.049 0.482 1.00 0.00 C ATOM 218 O PHE A 14 -1.940 -9.103 0.812 1.00 0.00 O ATOM 219 CB PHE A 14 -1.492 -6.133 2.132 1.00 0.00 C ATOM 220 CG PHE A 14 -0.801 -5.080 2.988 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.431 -5.326 3.627 1.00 0.00 C ATOM 222 CD2 PHE A 14 -1.425 -3.829 3.155 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.087 -4.292 4.319 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.776 -2.798 3.858 1.00 0.00 C ATOM 225 CZ PHE A 14 0.489 -3.024 4.424 1.00 0.00 C ATOM 0 H PHE A 14 0.448 -5.739 0.508 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.315 -7.906 2.319 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.008 -5.620 1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.256 -6.613 2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.872 -6.311 3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.408 -3.660 2.741 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.051 -4.472 4.770 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.250 -1.833 3.962 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.002 -2.225 4.939 1.00 0.00 H new