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= 0.0492 X(o=0.049,f=-0.0029) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= 0.367 (180deg=-0.137) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.314 5.201 -8.204 1.00 0.00 N ATOM 46 CA LEU A 6 0.871 3.934 -7.631 1.00 0.00 C ATOM 47 C LEU A 6 0.927 2.803 -8.667 1.00 0.00 C ATOM 48 O LEU A 6 1.041 1.641 -8.285 1.00 0.00 O ATOM 49 CB LEU A 6 -0.550 4.119 -7.070 1.00 0.00 C ATOM 50 CG LEU A 6 -1.097 2.905 -6.294 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.294 2.617 -5.019 1.00 0.00 C ATOM 52 CD2 LEU A 6 -2.558 3.159 -5.905 1.00 0.00 C ATOM 0 HA LEU A 6 1.542 3.645 -6.822 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.556 4.987 -6.411 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.226 4.341 -7.896 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.013 2.039 -6.951 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.719 1.753 -4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.743 2.409 -5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.335 3.484 -4.360 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.943 2.299 -5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.618 4.047 -5.276 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.153 3.311 -6.805 1.00 0.00 H new ATOM 64 N GLN A 7 0.833 3.145 -9.963 1.00 0.00 N ATOM 65 CA GLN A 7 0.719 2.238 -11.105 1.00 0.00 C ATOM 66 C GLN A 7 1.600 0.993 -10.976 1.00 0.00 C ATOM 67 O GLN A 7 1.086 -0.123 -10.970 1.00 0.00 O ATOM 68 CB GLN A 7 1.060 3.021 -12.384 1.00 0.00 C ATOM 69 CG GLN A 7 1.060 2.168 -13.662 1.00 0.00 C ATOM 70 CD GLN A 7 -0.316 1.590 -13.978 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.133 2.261 -14.607 1.00 0.00 O ATOM 72 NE2 GLN A 7 -0.573 0.348 -13.552 1.00 0.00 N ATOM 0 H GLN A 7 0.835 4.123 -10.253 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.306 1.868 -11.144 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.342 3.833 -12.502 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.042 3.479 -12.266 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.396 2.777 -14.501 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.776 1.354 -13.552 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.136 -0.170 -13.034 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.478 -0.081 -13.746 1.00 0.00 H new ATOM 80 N TRP A 8 2.921 1.193 -10.898 1.00 0.00 N ATOM 81 CA TRP A 8 3.910 0.126 -10.815 1.00 0.00 C ATOM 82 C TRP A 8 3.634 -0.809 -9.633 1.00 0.00 C ATOM 83 O TRP A 8 3.754 -2.025 -9.766 1.00 0.00 O ATOM 84 CB TRP A 8 5.311 0.744 -10.703 1.00 0.00 C ATOM 85 CG TRP A 8 5.575 1.462 -9.413 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.179 2.719 -9.119 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.152 0.931 -8.182 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.435 2.994 -7.793 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.025 1.918 -7.162 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.724 -0.305 -7.812 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.432 1.685 -5.839 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.167 -0.537 -6.496 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.011 0.450 -5.507 1.00 0.00 C ATOM 0 H TRP A 8 3.336 2.125 -10.891 1.00 0.00 H new ATOM 0 HA TRP A 8 3.848 -0.477 -11.721 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.053 -0.046 -10.823 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.453 1.442 -11.528 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.728 3.407 -9.819 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.216 3.880 -7.337 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.824 -1.086 -8.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.301 2.447 -5.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.630 -1.480 -6.244 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.336 0.259 -4.495 1.00 0.00 H new ATOM 104 N LEU A 9 3.272 -0.229 -8.482 1.00 0.00 N ATOM 105 CA LEU A 9 3.053 -0.928 -7.227 1.00 0.00 C ATOM 106 C LEU A 9 1.835 -1.839 -7.385 1.00 0.00 C ATOM 107 O LEU A 9 1.932 -3.051 -7.198 1.00 0.00 O ATOM 108 CB LEU A 9 2.882 0.116 -6.106 1.00 0.00 C ATOM 109 CG LEU A 9 3.403 -0.339 -4.734 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.437 0.859 -3.777 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.527 -1.426 -4.111 1.00 0.00 C ATOM 0 H LEU A 9 3.120 0.777 -8.405 1.00 0.00 H new ATOM 0 HA LEU A 9 3.901 -1.558 -6.958 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.402 1.030 -6.394 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.825 0.365 -6.016 1.00 0.00 H new ATOM 0 HG LEU A 9 4.401 -0.750 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.807 0.537 -2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.097 1.628 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.432 1.265 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.937 -1.713 -3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.514 -1.045 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.504 -2.296 -4.768 1.00 0.00 H new ATOM 123 N ALA A 10 0.703 -1.247 -7.784 1.00 0.00 N ATOM 124 CA ALA A 10 -0.540 -1.957 -8.039 1.00 0.00 C ATOM 125 C ALA A 10 -0.348 -3.083 -9.053 1.00 0.00 C ATOM 126 O ALA A 10 -0.910 -4.162 -8.882 1.00 0.00 O ATOM 127 CB ALA A 10 -1.608 -0.972 -8.518 1.00 0.00 C ATOM 0 H ALA A 10 0.632 -0.241 -7.939 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.868 -2.416 -7.107 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.538 -1.508 -8.708 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.775 -0.215 -7.751 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.273 -0.490 -9.436 1.00 0.00 H new ATOM 133 N GLU A 11 0.445 -2.827 -10.099 1.00 0.00 N ATOM 134 CA GLU A 11 0.721 -3.781 -11.158 1.00 0.00 C ATOM 135 C GLU A 11 1.455 -5.010 -10.615 1.00 0.00 C ATOM 136 O GLU A 11 0.920 -6.115 -10.681 1.00 0.00 O ATOM 137 CB GLU A 11 1.514 -3.085 -12.273 1.00 0.00 C ATOM 138 CG GLU A 11 1.689 -3.988 -13.497 1.00 0.00 C ATOM 139 CD GLU A 11 2.384 -3.231 -14.624 1.00 0.00 C ATOM 140 OE1 GLU A 11 1.664 -2.517 -15.357 1.00 0.00 O ATOM 141 OE2 GLU A 11 3.622 -3.367 -14.725 1.00 0.00 O ATOM 0 H GLU A 11 0.918 -1.932 -10.228 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.220 -4.140 -11.576 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.000 -2.170 -12.567 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.493 -2.793 -11.894 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.274 -4.867 -13.227 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.716 -4.344 -13.836 1.00 0.00 H new ATOM 148 N LYS A 12 2.680 -4.830 -10.104 1.00 0.00 N ATOM 149 CA LYS A 12 3.544 -5.956 -9.771 1.00 0.00 C ATOM 150 C LYS A 12 3.035 -6.765 -8.576 1.00 0.00 C ATOM 151 O LYS A 12 3.071 -7.993 -8.618 1.00 0.00 O ATOM 152 CB LYS A 12 5.008 -5.516 -9.609 1.00 0.00 C ATOM 153 CG LYS A 12 5.291 -4.712 -8.336 1.00 0.00 C ATOM 154 CD LYS A 12 6.729 -4.177 -8.296 1.00 0.00 C ATOM 155 CE LYS A 12 7.789 -5.264 -8.075 1.00 0.00 C ATOM 156 NZ LYS A 12 7.641 -5.918 -6.763 1.00 0.00 N ATOM 0 H LYS A 12 3.089 -3.915 -9.915 1.00 0.00 H new ATOM 0 HA LYS A 12 3.509 -6.639 -10.619 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.643 -6.402 -9.613 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.292 -4.916 -10.474 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.593 -3.877 -8.273 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.115 -5.342 -7.464 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.941 -3.661 -9.233 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.809 -3.437 -7.500 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.712 -6.012 -8.864 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.783 -4.823 -8.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.580 -6.068 -6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.073 -5.313 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.165 -6.835 -6.884 1.00 0.00 H new ATOM 170 N TYR A 13 2.585 -6.094 -7.507 1.00 0.00 N ATOM 171 CA TYR A 13 2.221 -6.771 -6.270 1.00 0.00 C ATOM 172 C TYR A 13 0.827 -7.391 -6.361 1.00 0.00 C ATOM 173 O TYR A 13 0.677 -8.598 -6.179 1.00 0.00 O ATOM 174 CB TYR A 13 2.310 -5.806 -5.080 1.00 0.00 C ATOM 175 CG TYR A 13 3.724 -5.485 -4.630 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.354 -6.295 -3.666 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.400 -4.360 -5.136 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.629 -5.955 -3.180 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.665 -4.008 -4.639 1.00 0.00 C ATOM 180 CZ TYR A 13 6.278 -4.803 -3.655 1.00 0.00 C ATOM 181 OH TYR A 13 7.503 -4.460 -3.163 1.00 0.00 O ATOM 0 H TYR A 13 2.467 -5.081 -7.481 1.00 0.00 H new ATOM 0 HA TYR A 13 2.933 -7.581 -6.113 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.807 -4.876 -5.345 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.764 -6.235 -4.240 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.856 -7.180 -3.299 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.943 -3.763 -5.912 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.109 -6.580 -2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.167 -3.127 -5.012 1.00 0.00 H new ATOM 0 HH TYR A 13 7.812 -3.638 -3.598 1.00 0.00 H new ATOM 191 N PHE A 14 -0.193 -6.561 -6.605 1.00 0.00 N ATOM 192 CA PHE A 14 -1.587 -6.968 -6.490 1.00 0.00 C ATOM 193 C PHE A 14 -2.101 -7.584 -7.791 1.00 0.00 C ATOM 194 O PHE A 14 -2.550 -8.728 -7.795 1.00 0.00 O ATOM 195 CB PHE A 14 -2.435 -5.771 -6.029 1.00 0.00 C ATOM 196 CG PHE A 14 -1.860 -4.974 -4.864 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.169 -5.616 -3.815 1.00 0.00 C ATOM 198 CD2 PHE A 14 -1.949 -3.569 -4.872 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.498 -4.856 -2.842 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.271 -2.809 -3.903 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.535 -3.452 -2.893 1.00 0.00 C ATOM 0 H PHE A 14 -0.069 -5.589 -6.888 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.670 -7.751 -5.736 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.573 -5.098 -6.875 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.423 -6.134 -5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.156 -6.694 -3.760 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.541 -3.072 -5.626 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.048 -5.352 -2.053 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.316 -1.730 -3.935 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.000 -2.869 -2.158 1.00 0.00 H new ATOM 211 N GLN A 15 -2.045 -6.827 -8.893 1.00 0.00 N ATOM 212 CA GLN A 15 -2.625 -7.213 -10.172 1.00 0.00 C ATOM 213 C GLN A 15 -1.591 -7.970 -11.011 1.00 0.00 C ATOM 214 O GLN A 15 -1.296 -7.595 -12.144 1.00 0.00 O ATOM 215 CB GLN A 15 -3.153 -5.962 -10.887 1.00 0.00 C ATOM 216 CG GLN A 15 -4.225 -5.254 -10.046 1.00 0.00 C ATOM 217 CD GLN A 15 -4.774 -4.022 -10.756 1.00 0.00 C ATOM 218 OE1 GLN A 15 -5.939 -4.000 -11.147 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.927 -2.998 -10.912 1.00 0.00 N ATOM 0 H GLN A 15 -1.587 -5.916 -8.915 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.466 -7.889 -10.016 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.329 -5.276 -11.083 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.571 -6.242 -11.854 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.040 -5.947 -9.837 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.800 -4.962 -9.086 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.970 -3.071 -10.567 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.239 -2.144 -11.375 1.00 0.00 H new