USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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= -0.0389 X(o=-0.039,f=-0.17) USER MOD Single : A 12 LYS NZ :NH3+ -124:sc= -0.033 (180deg=-0.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.772 4.898 -7.380 1.00 0.00 N ATOM 63 CA LEU A 6 -0.212 4.000 -6.791 1.00 0.00 C ATOM 64 C LEU A 6 -0.683 2.998 -7.844 1.00 0.00 C ATOM 65 O LEU A 6 -0.854 1.821 -7.537 1.00 0.00 O ATOM 66 CB LEU A 6 -1.395 4.819 -6.253 1.00 0.00 C ATOM 67 CG LEU A 6 -2.518 3.963 -5.640 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.043 3.184 -4.408 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.685 4.873 -5.248 1.00 0.00 C ATOM 0 HA LEU A 6 0.236 3.450 -5.964 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.029 5.515 -5.498 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.809 5.417 -7.065 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.832 3.236 -6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.869 2.595 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.226 2.520 -4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.696 3.883 -3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.484 4.273 -4.813 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.344 5.607 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.058 5.388 -6.133 1.00 0.00 H new ATOM 81 N GLN A 7 -0.892 3.465 -9.083 1.00 0.00 N ATOM 82 CA GLN A 7 -1.283 2.627 -10.210 1.00 0.00 C ATOM 83 C GLN A 7 -0.341 1.425 -10.334 1.00 0.00 C ATOM 84 O GLN A 7 -0.797 0.293 -10.460 1.00 0.00 O ATOM 85 CB GLN A 7 -1.310 3.461 -11.506 1.00 0.00 C ATOM 86 CG GLN A 7 -2.672 3.395 -12.210 1.00 0.00 C ATOM 87 CD GLN A 7 -3.049 1.976 -12.634 1.00 0.00 C ATOM 88 OE1 GLN A 7 -2.222 1.256 -13.188 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.299 1.581 -12.363 1.00 0.00 N ATOM 0 H GLN A 7 -0.791 4.450 -9.327 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.288 2.242 -10.037 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.073 4.499 -11.273 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.535 3.102 -12.183 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.440 3.787 -11.543 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.654 4.040 -13.089 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.947 2.219 -11.901 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.604 0.642 -12.619 1.00 0.00 H new ATOM 97 N TRP A 8 0.971 1.673 -10.259 1.00 0.00 N ATOM 98 CA TRP A 8 1.998 0.645 -10.358 1.00 0.00 C ATOM 99 C TRP A 8 1.958 -0.349 -9.189 1.00 0.00 C ATOM 100 O TRP A 8 2.175 -1.540 -9.406 1.00 0.00 O ATOM 101 CB TRP A 8 3.373 1.296 -10.545 1.00 0.00 C ATOM 102 CG TRP A 8 3.932 2.077 -9.395 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.545 3.316 -9.018 1.00 0.00 C ATOM 104 CD2 TRP A 8 5.031 1.719 -8.506 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.319 3.749 -7.961 1.00 0.00 N ATOM 106 CE2 TRP A 8 5.265 2.808 -7.616 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.851 0.580 -8.356 1.00 0.00 C ATOM 108 CZ2 TRP A 8 6.269 2.775 -6.637 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.865 0.538 -7.380 1.00 0.00 C ATOM 110 CH2 TRP A 8 7.075 1.631 -6.522 1.00 0.00 C ATOM 0 H TRP A 8 1.349 2.611 -10.126 1.00 0.00 H new ATOM 0 HA TRP A 8 1.791 0.042 -11.242 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.086 0.510 -10.796 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.316 1.961 -11.407 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.748 3.883 -9.476 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.206 4.649 -7.495 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.698 -0.273 -9.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.420 3.619 -5.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.486 -0.341 -7.290 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.855 1.591 -5.776 1.00 0.00 H new ATOM 121 N LEU A 9 1.648 0.110 -7.967 1.00 0.00 N ATOM 122 CA LEU A 9 1.422 -0.785 -6.833 1.00 0.00 C ATOM 123 C LEU A 9 0.224 -1.691 -7.121 1.00 0.00 C ATOM 124 O LEU A 9 0.309 -2.900 -6.932 1.00 0.00 O ATOM 125 CB LEU A 9 1.168 -0.006 -5.527 1.00 0.00 C ATOM 126 CG LEU A 9 2.413 0.397 -4.722 1.00 0.00 C ATOM 127 CD1 LEU A 9 3.131 -0.814 -4.112 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.385 1.222 -5.560 1.00 0.00 C ATOM 0 H LEU A 9 1.549 1.100 -7.743 1.00 0.00 H new ATOM 0 HA LEU A 9 2.324 -1.382 -6.700 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.611 0.898 -5.771 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.528 -0.612 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 9 2.055 1.018 -3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.004 -0.476 -3.553 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.452 -1.340 -3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.448 -1.488 -4.908 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.252 1.487 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.709 0.638 -6.422 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.890 2.131 -5.902 1.00 0.00 H new ATOM 140 N ALA A 10 -0.891 -1.107 -7.573 1.00 0.00 N ATOM 141 CA ALA A 10 -2.117 -1.834 -7.867 1.00 0.00 C ATOM 142 C ALA A 10 -1.905 -2.880 -8.969 1.00 0.00 C ATOM 143 O ALA A 10 -2.376 -4.008 -8.839 1.00 0.00 O ATOM 144 CB ALA A 10 -3.226 -0.838 -8.209 1.00 0.00 C ATOM 0 H ALA A 10 -0.962 -0.104 -7.745 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.422 -2.394 -6.983 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.146 -1.379 -8.430 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.391 -0.172 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.932 -0.251 -9.080 1.00 0.00 H new ATOM 150 N GLU A 11 -1.167 -2.529 -10.029 1.00 0.00 N ATOM 151 CA GLU A 11 -0.770 -3.470 -11.070 1.00 0.00 C ATOM 152 C GLU A 11 0.051 -4.617 -10.473 1.00 0.00 C ATOM 153 O GLU A 11 -0.199 -5.776 -10.792 1.00 0.00 O ATOM 154 CB GLU A 11 0.045 -2.759 -12.158 1.00 0.00 C ATOM 155 CG GLU A 11 -0.831 -1.858 -13.033 1.00 0.00 C ATOM 156 CD GLU A 11 0.016 -1.062 -14.021 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.542 -0.008 -13.603 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.128 -1.526 -15.176 1.00 0.00 O ATOM 0 H GLU A 11 -0.830 -1.579 -10.185 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.675 -3.880 -11.519 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.828 -2.161 -11.692 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.540 -3.502 -12.784 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.555 -2.466 -13.576 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.399 -1.174 -12.402 1.00 0.00 H new ATOM 165 N LYS A 12 1.024 -4.298 -9.609 1.00 0.00 N ATOM 166 CA LYS A 12 1.862 -5.296 -8.955 1.00 0.00 C ATOM 167 C LYS A 12 1.017 -6.256 -8.110 1.00 0.00 C ATOM 168 O LYS A 12 1.247 -7.464 -8.146 1.00 0.00 O ATOM 169 CB LYS A 12 2.952 -4.603 -8.127 1.00 0.00 C ATOM 170 CG LYS A 12 4.009 -5.601 -7.634 1.00 0.00 C ATOM 171 CD LYS A 12 5.013 -4.991 -6.645 1.00 0.00 C ATOM 172 CE LYS A 12 5.828 -3.827 -7.221 1.00 0.00 C ATOM 173 NZ LYS A 12 5.135 -2.535 -7.074 1.00 0.00 N ATOM 0 H LYS A 12 1.248 -3.338 -9.348 1.00 0.00 H new ATOM 0 HA LYS A 12 2.355 -5.900 -9.717 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.432 -3.832 -8.730 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.497 -4.102 -7.272 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.508 -6.443 -7.157 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.552 -5.997 -8.492 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.474 -4.642 -5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.698 -5.771 -6.311 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.794 -3.778 -6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.027 -4.012 -8.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.036 -2.086 -8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.192 -2.691 -6.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.687 -1.914 -6.448 1.00 0.00 H new ATOM 187 N TYR A 13 0.032 -5.727 -7.369 1.00 0.00 N ATOM 188 CA TYR A 13 -0.896 -6.526 -6.576 1.00 0.00 C ATOM 189 C TYR A 13 -1.665 -7.503 -7.470 1.00 0.00 C ATOM 190 O TYR A 13 -1.868 -8.653 -7.083 1.00 0.00 O ATOM 191 CB TYR A 13 -1.870 -5.630 -5.798 1.00 0.00 C ATOM 192 CG TYR A 13 -1.285 -4.578 -4.867 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.027 -4.674 -4.357 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.110 -3.515 -4.452 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.505 -3.712 -3.450 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.627 -2.547 -3.557 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.324 -2.653 -3.044 1.00 0.00 C ATOM 198 OH TYR A 13 0.128 -1.728 -2.148 1.00 0.00 O ATOM 0 H TYR A 13 -0.139 -4.723 -7.307 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.314 -7.100 -5.855 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.505 -5.119 -6.522 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.518 -6.276 -5.206 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.666 -5.489 -4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.121 -3.444 -4.825 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.511 -3.787 -3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.258 -1.721 -3.263 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.574 -1.065 -1.980 1.00 0.00 H new