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= -0.196 X(o=-0.2,f=-0.12) USER MOD Single : A 10 CYS SG : rot -21:sc= 1.09 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 -1.668 6.942 -0.718 1.00 0.00 N ATOM 55 CA PRO A 5 -0.214 6.982 -0.641 1.00 0.00 C ATOM 56 C PRO A 5 0.396 5.583 -0.496 1.00 0.00 C ATOM 57 O PRO A 5 1.502 5.358 -0.981 1.00 0.00 O ATOM 58 CB PRO A 5 0.110 7.887 0.553 1.00 0.00 C ATOM 59 CG PRO A 5 -1.140 7.796 1.426 1.00 0.00 C ATOM 60 CD PRO A 5 -2.266 7.640 0.407 1.00 0.00 C ATOM 0 HA PRO A 5 0.222 7.374 -1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.997 7.544 1.086 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.304 8.912 0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.094 6.947 2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.271 8.689 2.037 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.099 7.074 0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.660 8.610 0.104 1.00 0.00 H new ATOM 68 N LEU A 6 -0.317 4.651 0.152 1.00 0.00 N ATOM 69 CA LEU A 6 0.114 3.269 0.353 1.00 0.00 C ATOM 70 C LEU A 6 -0.559 2.321 -0.657 1.00 0.00 C ATOM 71 O LEU A 6 -0.693 1.131 -0.381 1.00 0.00 O ATOM 72 CB LEU A 6 -0.173 2.856 1.811 1.00 0.00 C ATOM 73 CG LEU A 6 0.920 3.279 2.806 1.00 0.00 C ATOM 74 CD1 LEU A 6 1.064 4.796 2.964 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.614 2.667 4.178 1.00 0.00 C ATOM 0 H LEU A 6 -1.231 4.847 0.559 1.00 0.00 H new ATOM 0 HA LEU A 6 1.187 3.196 0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.122 3.293 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.291 1.773 1.855 1.00 0.00 H new ATOM 0 HG LEU A 6 1.864 2.914 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.855 5.014 3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.316 5.240 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.124 5.215 3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.386 2.963 4.889 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.356 3.022 4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.594 1.580 4.095 1.00 0.00 H new ATOM 87 N GLN A 7 -0.961 2.814 -1.838 1.00 0.00 N ATOM 88 CA GLN A 7 -1.567 1.973 -2.869 1.00 0.00 C ATOM 89 C GLN A 7 -0.572 0.928 -3.372 1.00 0.00 C ATOM 90 O GLN A 7 -0.886 -0.259 -3.418 1.00 0.00 O ATOM 91 CB GLN A 7 -2.108 2.846 -4.005 1.00 0.00 C ATOM 92 CG GLN A 7 -2.614 2.071 -5.234 1.00 0.00 C ATOM 93 CD GLN A 7 -3.543 0.881 -4.956 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.466 -0.124 -5.658 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.438 0.975 -3.971 1.00 0.00 N ATOM 0 H GLN A 7 -0.875 3.796 -2.099 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.407 1.429 -2.438 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.924 3.456 -3.618 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.322 3.530 -4.324 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.139 2.769 -5.886 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.749 1.707 -5.788 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.483 1.820 -3.401 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.077 0.202 -3.787 1.00 0.00 H new ATOM 104 N TRP A 8 0.639 1.369 -3.727 1.00 0.00 N ATOM 105 CA TRP A 8 1.737 0.480 -4.077 1.00 0.00 C ATOM 106 C TRP A 8 1.971 -0.547 -2.965 1.00 0.00 C ATOM 107 O TRP A 8 2.178 -1.723 -3.248 1.00 0.00 O ATOM 108 CB TRP A 8 3.011 1.301 -4.330 1.00 0.00 C ATOM 109 CG TRP A 8 3.539 2.047 -3.141 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.087 3.246 -2.714 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.549 1.633 -2.169 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.722 3.597 -1.543 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.639 2.639 -1.162 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.371 0.494 -2.010 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.500 2.524 -0.061 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.283 0.400 -0.943 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.337 1.402 0.040 1.00 0.00 C ATOM 0 H TRP A 8 0.880 2.359 -3.778 1.00 0.00 H new ATOM 0 HA TRP A 8 1.478 -0.059 -4.988 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.790 0.630 -4.693 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.810 2.017 -5.127 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.339 3.841 -3.216 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.538 4.455 -1.024 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.298 -0.317 -2.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.519 3.290 0.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.947 -0.449 -0.879 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.021 1.309 0.871 1.00 0.00 H new ATOM 128 N LEU A 9 1.937 -0.090 -1.707 1.00 0.00 N ATOM 129 CA LEU A 9 2.303 -0.871 -0.538 1.00 0.00 C ATOM 130 C LEU A 9 1.300 -2.012 -0.331 1.00 0.00 C ATOM 131 O LEU A 9 1.704 -3.166 -0.218 1.00 0.00 O ATOM 132 CB LEU A 9 2.436 0.072 0.674 1.00 0.00 C ATOM 133 CG LEU A 9 3.533 -0.350 1.667 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.831 0.776 2.663 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.128 -1.579 2.474 1.00 0.00 C ATOM 0 H LEU A 9 1.645 0.860 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 9 3.272 -1.350 -0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.649 1.080 0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.481 0.114 1.197 1.00 0.00 H new ATOM 0 HG LEU A 9 4.414 -0.578 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.610 0.454 3.354 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.169 1.660 2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.926 1.016 3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.931 -1.843 3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.222 -1.361 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.941 -2.413 1.798 1.00 0.00 H new ATOM 147 N CYS A 10 -0.004 -1.707 -0.318 1.00 0.00 N ATOM 148 CA CYS A 10 -1.042 -2.711 -0.120 1.00 0.00 C ATOM 149 C CYS A 10 -1.031 -3.782 -1.214 1.00 0.00 C ATOM 150 O CYS A 10 -1.199 -4.959 -0.906 1.00 0.00 O ATOM 151 CB CYS A 10 -2.424 -2.062 0.032 1.00 0.00 C ATOM 152 SG CYS A 10 -3.045 -1.204 -1.433 1.00 0.00 S ATOM 0 H CYS A 10 -0.362 -0.760 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.816 -3.224 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.141 -2.835 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.384 -1.352 0.858 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.051 -0.912 -2.219 1.00 0.00 H new ATOM 157 N GLU A 11 -0.804 -3.401 -2.477 1.00 0.00 N ATOM 158 CA GLU A 11 -0.703 -4.359 -3.571 1.00 0.00 C ATOM 159 C GLU A 11 0.556 -5.219 -3.421 1.00 0.00 C ATOM 160 O GLU A 11 0.481 -6.444 -3.499 1.00 0.00 O ATOM 161 CB GLU A 11 -0.711 -3.627 -4.920 1.00 0.00 C ATOM 162 CG GLU A 11 -2.032 -2.893 -5.184 1.00 0.00 C ATOM 163 CD GLU A 11 -3.228 -3.840 -5.224 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.309 -4.613 -6.203 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.035 -3.781 -4.271 1.00 0.00 O ATOM 0 H GLU A 11 -0.687 -2.429 -2.762 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.568 -5.022 -3.536 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.110 -2.911 -4.945 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.532 -4.345 -5.720 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.190 -2.145 -4.407 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.964 -2.358 -6.131 1.00 0.00 H new ATOM 172 N LYS A 12 1.706 -4.570 -3.215 1.00 0.00 N ATOM 173 CA LYS A 12 3.019 -5.196 -3.140 1.00 0.00 C ATOM 174 C LYS A 12 3.091 -6.209 -1.995 1.00 0.00 C ATOM 175 O LYS A 12 3.366 -7.385 -2.231 1.00 0.00 O ATOM 176 CB LYS A 12 4.073 -4.087 -2.998 1.00 0.00 C ATOM 177 CG LYS A 12 5.514 -4.594 -2.885 1.00 0.00 C ATOM 178 CD LYS A 12 6.456 -3.385 -2.842 1.00 0.00 C ATOM 179 CE LYS A 12 7.903 -3.811 -2.589 1.00 0.00 C ATOM 180 NZ LYS A 12 8.790 -2.641 -2.469 1.00 0.00 N ATOM 0 H LYS A 12 1.744 -3.558 -3.092 1.00 0.00 H new ATOM 0 HA LYS A 12 3.214 -5.762 -4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.001 -3.422 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.840 -3.492 -2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.633 -5.198 -1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.758 -5.233 -3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.395 -2.841 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.135 -2.700 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.956 -4.405 -1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.245 -4.448 -3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.765 -2.960 -2.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.756 -2.088 -3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.476 -2.047 -1.675 1.00 0.00 H new ATOM 194 N TYR A 13 2.859 -5.750 -0.761 1.00 0.00 N ATOM 195 CA TYR A 13 3.028 -6.550 0.441 1.00 0.00 C ATOM 196 C TYR A 13 1.738 -7.288 0.789 1.00 0.00 C ATOM 197 O TYR A 13 1.751 -8.510 0.919 1.00 0.00 O ATOM 198 CB TYR A 13 3.472 -5.658 1.606 1.00 0.00 C ATOM 199 CG TYR A 13 4.890 -5.132 1.486 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.148 -3.925 0.810 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.955 -5.844 2.069 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.451 -3.401 0.779 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.265 -5.342 1.997 1.00 0.00 C ATOM 204 CZ TYR A 13 7.512 -4.115 1.359 1.00 0.00 C ATOM 205 OH TYR A 13 8.780 -3.615 1.295 1.00 0.00 O ATOM 0 H TYR A 13 2.544 -4.798 -0.574 1.00 0.00 H new ATOM 0 HA TYR A 13 3.801 -7.296 0.256 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.789 -4.812 1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.384 -6.223 2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.344 -3.401 0.315 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.764 -6.780 2.574 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.637 -2.447 0.308 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.082 -5.899 2.432 1.00 0.00 H new ATOM 0 HH TYR A 13 9.397 -4.229 1.745 1.00 0.00 H new ATOM 215 N PHE A 14 0.625 -6.559 0.943 1.00 0.00 N ATOM 216 CA PHE A 14 -0.614 -7.112 1.484 1.00 0.00 C ATOM 217 C PHE A 14 -1.482 -7.686 0.355 1.00 0.00 C ATOM 218 O PHE A 14 -2.678 -7.409 0.275 1.00 0.00 O ATOM 219 CB PHE A 14 -1.354 -6.035 2.302 1.00 0.00 C ATOM 220 CG PHE A 14 -0.506 -5.191 3.245 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.627 -5.727 3.890 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.852 -3.844 3.466 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.461 -4.896 4.659 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.016 -3.013 4.230 1.00 0.00 C ATOM 225 CZ PHE A 14 1.153 -3.534 4.810 1.00 0.00 C ATOM 0 H PHE A 14 0.563 -5.572 0.695 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.383 -7.937 2.158 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.858 -5.365 1.606 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.130 -6.527 2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.855 -6.778 3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.765 -3.448 3.046 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.340 -5.306 5.134 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.272 -1.973 4.372 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.813 -2.889 5.371 1.00 0.00 H new