USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.618 -9.415 -5.018 1.00 0.00 N ATOM 2 CA GLU A 1 -16.241 -7.989 -4.888 1.00 0.00 C ATOM 3 C GLU A 1 -14.693 -7.866 -4.927 1.00 0.00 C ATOM 4 O GLU A 1 -13.987 -8.483 -4.120 1.00 0.00 O ATOM 5 CB GLU A 1 -16.870 -7.399 -3.597 1.00 0.00 C ATOM 6 CG GLU A 1 -16.754 -5.863 -3.477 1.00 0.00 C ATOM 7 CD GLU A 1 -17.399 -5.316 -2.202 1.00 0.00 C ATOM 8 OE1 GLU A 1 -18.610 -4.998 -2.225 1.00 0.00 O ATOM 9 OE2 GLU A 1 -16.700 -5.201 -1.171 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.654 -9.504 -4.993 1.00 0.00 H new ATOM 0 H2 GLU A 1 -16.261 -9.788 -5.921 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.205 -9.956 -4.232 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.632 -7.405 -5.721 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.924 -7.676 -3.561 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.391 -7.856 -2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.701 -5.580 -3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -17.224 -5.399 -4.344 1.00 0.00 H new ATOM 17 N LEU A 2 -14.183 -7.026 -5.849 1.00 0.00 N ATOM 18 CA LEU A 2 -12.722 -6.767 -6.004 1.00 0.00 C ATOM 19 C LEU A 2 -12.306 -5.560 -5.082 1.00 0.00 C ATOM 20 O LEU A 2 -12.748 -5.503 -3.929 1.00 0.00 O ATOM 21 CB LEU A 2 -12.465 -6.673 -7.547 1.00 0.00 C ATOM 22 CG LEU A 2 -11.002 -6.852 -8.045 1.00 0.00 C ATOM 23 CD1 LEU A 2 -10.481 -8.294 -7.870 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.882 -6.432 -9.524 1.00 0.00 C ATOM 0 H LEU A 2 -14.762 -6.506 -6.508 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.057 -7.554 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.081 -7.427 -8.037 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.820 -5.700 -7.888 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.382 -6.206 -7.424 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.456 -8.357 -8.235 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.508 -8.565 -6.815 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.111 -8.980 -8.437 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.852 -6.563 -9.857 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.542 -7.050 -10.133 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.167 -5.385 -9.629 1.00 0.00 H new ATOM 36 N LEU A 3 -11.460 -4.615 -5.555 1.00 0.00 N ATOM 37 CA LEU A 3 -11.113 -3.343 -4.852 1.00 0.00 C ATOM 38 C LEU A 3 -10.277 -3.540 -3.545 1.00 0.00 C ATOM 39 O LEU A 3 -10.807 -4.017 -2.536 1.00 0.00 O ATOM 40 CB LEU A 3 -12.318 -2.383 -4.562 1.00 0.00 C ATOM 41 CG LEU A 3 -13.111 -1.718 -5.723 1.00 0.00 C ATOM 42 CD1 LEU A 3 -12.239 -0.824 -6.626 1.00 0.00 C ATOM 43 CD2 LEU A 3 -13.965 -2.695 -6.554 1.00 0.00 C ATOM 0 H LEU A 3 -10.987 -4.711 -6.453 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.484 -2.851 -5.594 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.037 -2.945 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.940 -1.578 -3.932 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.818 -1.066 -5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.855 -0.392 -7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.799 -0.024 -6.030 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.445 -1.422 -7.073 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.483 -2.147 -7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.320 -3.451 -7.003 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.696 -3.180 -5.907 1.00 0.00 H new ATOM 55 N GLU A 4 -9.011 -3.071 -3.534 1.00 0.00 N ATOM 56 CA GLU A 4 -8.327 -2.667 -2.275 1.00 0.00 C ATOM 57 C GLU A 4 -7.311 -1.535 -2.604 1.00 0.00 C ATOM 58 O GLU A 4 -7.688 -0.365 -2.485 1.00 0.00 O ATOM 59 CB GLU A 4 -7.792 -3.851 -1.411 1.00 0.00 C ATOM 60 CG GLU A 4 -7.371 -3.423 0.014 1.00 0.00 C ATOM 61 CD GLU A 4 -6.926 -4.589 0.897 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.734 -4.965 0.845 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.762 -5.128 1.654 1.00 0.00 O ATOM 0 H GLU A 4 -8.441 -2.961 -4.373 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.062 -2.252 -1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.563 -4.618 -1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.938 -4.303 -1.915 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.557 -2.701 -0.058 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.207 -2.914 0.493 1.00 0.00 H new ATOM 70 N LEU A 5 -6.050 -1.851 -2.990 1.00 0.00 N ATOM 71 CA LEU A 5 -4.985 -0.827 -3.188 1.00 0.00 C ATOM 72 C LEU A 5 -4.215 -1.065 -4.519 1.00 0.00 C ATOM 73 O LEU A 5 -3.751 -2.171 -4.815 1.00 0.00 O ATOM 74 CB LEU A 5 -4.020 -0.791 -1.962 1.00 0.00 C ATOM 75 CG LEU A 5 -3.043 0.421 -1.889 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.769 1.767 -1.669 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.969 0.220 -0.806 1.00 0.00 C ATOM 0 H LEU A 5 -5.742 -2.806 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.462 0.150 -3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.621 -0.801 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.429 -1.707 -1.964 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.557 0.466 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.036 2.573 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.459 1.947 -2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.324 1.732 -0.732 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.307 1.085 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.449 0.107 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.389 -0.675 -1.030 1.00 0.00 H new ATOM 89 N ASP A 6 -4.039 0.038 -5.262 1.00 0.00 N ATOM 90 CA ASP A 6 -3.086 0.142 -6.406 1.00 0.00 C ATOM 91 C ASP A 6 -1.753 0.890 -6.040 1.00 0.00 C ATOM 92 O ASP A 6 -0.691 0.524 -6.549 1.00 0.00 O ATOM 93 CB ASP A 6 -3.851 0.839 -7.568 1.00 0.00 C ATOM 94 CG ASP A 6 -3.216 0.671 -8.954 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.316 1.464 -9.309 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.618 -0.255 -9.694 1.00 0.00 O ATOM 0 H ASP A 6 -4.556 0.901 -5.093 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.757 -0.855 -6.701 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.868 0.447 -7.601 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.927 1.903 -7.346 1.00 0.00 H new ATOM 101 N LYS A 7 -1.822 1.937 -5.189 1.00 0.00 N ATOM 102 CA LYS A 7 -0.708 2.871 -4.862 1.00 0.00 C ATOM 103 C LYS A 7 0.522 2.217 -4.151 1.00 0.00 C ATOM 104 O LYS A 7 0.412 1.164 -3.513 1.00 0.00 O ATOM 105 CB LYS A 7 -1.263 3.983 -3.908 1.00 0.00 C ATOM 106 CG LYS A 7 -2.594 4.693 -4.263 1.00 0.00 C ATOM 107 CD LYS A 7 -2.984 5.766 -3.227 1.00 0.00 C ATOM 108 CE LYS A 7 -4.392 6.339 -3.465 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.724 7.379 -2.477 1.00 0.00 N ATOM 0 H LYS A 7 -2.682 2.168 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.350 3.251 -5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.383 3.537 -2.921 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.495 4.752 -3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.504 5.156 -5.245 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.390 3.952 -4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.936 5.334 -2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.256 6.577 -3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.451 6.758 -4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.127 5.536 -3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.679 7.744 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.691 6.972 -1.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.036 8.156 -2.546 1.00 0.00 H new ATOM 123 N TRP A 8 1.668 2.927 -4.178 1.00 0.00 N ATOM 124 CA TRP A 8 2.696 2.832 -3.101 1.00 0.00 C ATOM 125 C TRP A 8 3.024 4.261 -2.571 1.00 0.00 C ATOM 126 O TRP A 8 3.168 5.223 -3.333 1.00 0.00 O ATOM 127 CB TRP A 8 3.973 1.993 -3.420 1.00 0.00 C ATOM 128 CG TRP A 8 4.542 1.930 -4.846 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.519 0.767 -5.648 1.00 0.00 C ATOM 130 CD2 TRP A 8 5.254 2.869 -5.581 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.185 0.954 -6.869 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.630 2.264 -6.810 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.650 4.201 -5.291 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.389 2.989 -7.758 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.386 4.900 -6.249 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.749 4.304 -7.464 1.00 0.00 C ATOM 0 H TRP A 8 1.912 3.573 -4.928 1.00 0.00 H new ATOM 0 HA TRP A 8 2.239 2.236 -2.311 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.769 2.365 -2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.767 0.968 -3.113 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.044 -0.158 -5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.312 0.281 -7.625 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.388 4.663 -4.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.684 2.533 -8.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.681 5.920 -6.050 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.317 4.873 -8.185 1.00 0.00 H new ATOM 147 N ALA A 9 3.143 4.363 -1.234 1.00 0.00 N ATOM 148 CA ALA A 9 3.467 5.626 -0.528 1.00 0.00 C ATOM 149 C ALA A 9 4.983 5.684 -0.205 1.00 0.00 C ATOM 150 O ALA A 9 5.518 4.793 0.467 1.00 0.00 O ATOM 151 CB ALA A 9 2.629 5.687 0.763 1.00 0.00 C ATOM 0 H ALA A 9 3.017 3.569 -0.606 1.00 0.00 H new ATOM 0 HA ALA A 9 3.229 6.483 -1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.852 6.610 1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.569 5.662 0.510 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.872 4.833 1.395 1.00 0.00 H new ATOM 157 N SER A 10 5.652 6.748 -0.681 1.00 0.00 N ATOM 158 CA SER A 10 7.081 7.011 -0.370 1.00 0.00 C ATOM 159 C SER A 10 7.252 8.484 0.090 1.00 0.00 C ATOM 160 O SER A 10 7.522 8.687 1.276 1.00 0.00 O ATOM 161 CB SER A 10 7.999 6.571 -1.536 1.00 0.00 C ATOM 162 OG SER A 10 9.370 6.694 -1.173 1.00 0.00 O ATOM 0 H SER A 10 5.228 7.449 -1.288 1.00 0.00 H new ATOM 0 HA SER A 10 7.407 6.397 0.470 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.781 5.538 -1.807 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.795 7.181 -2.416 1.00 0.00 H new ATOM 0 HG SER A 10 9.934 6.410 -1.923 1.00 0.00 H new ATOM 168 N LEU A 11 7.111 9.492 -0.812 1.00 0.00 N ATOM 169 CA LEU A 11 7.364 10.938 -0.512 1.00 0.00 C ATOM 170 C LEU A 11 8.904 11.175 -0.378 1.00 0.00 C ATOM 171 O LEU A 11 9.562 11.477 -1.377 1.00 0.00 O ATOM 172 CB LEU A 11 6.418 11.509 0.605 1.00 0.00 C ATOM 173 CG LEU A 11 6.190 13.041 0.740 1.00 0.00 C ATOM 174 CD1 LEU A 11 7.457 13.859 1.056 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.415 13.645 -0.446 1.00 0.00 C ATOM 0 H LEU A 11 6.817 9.329 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 11 7.064 11.569 -1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.440 11.050 0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.801 11.155 1.562 1.00 0.00 H new ATOM 0 HG LEU A 11 5.558 13.126 1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.199 14.915 1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.882 13.521 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.188 13.720 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.289 14.717 -0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.971 13.475 -1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.436 13.172 -0.520 1.00 0.00 H new ATOM 187 N TRP A 12 9.438 10.957 0.841 1.00 0.00 N ATOM 188 CA TRP A 12 10.835 10.534 1.143 1.00 0.00 C ATOM 189 C TRP A 12 11.291 11.370 2.373 1.00 0.00 C ATOM 190 O TRP A 12 10.816 11.063 3.473 1.00 0.00 O ATOM 191 CB TRP A 12 11.821 10.219 -0.028 1.00 0.00 C ATOM 192 CG TRP A 12 13.221 9.627 0.229 1.00 0.00 C ATOM 193 CD1 TRP A 12 14.209 9.626 -0.782 1.00 0.00 C ATOM 194 CD2 TRP A 12 13.834 9.028 1.331 1.00 0.00 C ATOM 195 NE1 TRP A 12 15.425 9.081 -0.341 1.00 0.00 N ATOM 196 CE2 TRP A 12 15.177 8.729 0.973 1.00 0.00 C ATOM 197 CE3 TRP A 12 13.368 8.721 2.641 1.00 0.00 C ATOM 198 CZ2 TRP A 12 16.063 8.170 1.922 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.264 8.175 3.560 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.590 7.909 3.209 1.00 0.00 C ATOM 0 H TRP A 12 8.884 11.075 1.690 1.00 0.00 H new ATOM 0 HA TRP A 12 10.857 9.479 1.417 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.306 9.531 -0.699 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.967 11.149 -0.577 1.00 0.00 H new ATOM 0 HD1 TRP A 12 14.047 10.002 -1.781 1.00 0.00 H new ATOM 0 HE1 TRP A 12 16.291 8.970 -0.868 1.00 0.00 H new ATOM 0 HE3 TRP A 12 12.341 8.907 2.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 17.086 7.949 1.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.926 7.954 4.562 1.00 0.00 H new ATOM 0 HH2 TRP A 12 16.261 7.494 3.947 1.00 0.00 H new ATOM 211 N ASN A 13 12.198 12.364 2.253 1.00 0.00 N ATOM 212 CA ASN A 13 12.744 13.077 3.446 1.00 0.00 C ATOM 213 C ASN A 13 13.033 14.561 3.135 1.00 0.00 C ATOM 214 O ASN A 13 13.934 14.862 2.319 1.00 0.00 O ATOM 215 CB ASN A 13 13.922 12.318 4.130 1.00 0.00 C ATOM 216 CG ASN A 13 15.276 12.227 3.387 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.353 11.829 2.225 1.00 0.00 O ATOM 218 ND2 ASN A 13 16.372 12.518 4.069 1.00 0.00 N ATOM 219 OXT ASN A 13 12.426 15.435 3.794 1.00 0.00 O ATOM 0 H ASN A 13 12.567 12.692 1.361 1.00 0.00 H new ATOM 0 HA ASN A 13 11.963 13.081 4.206 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.105 12.792 5.095 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.587 11.301 4.333 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.288 12.413 3.632 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.301 12.847 5.032 1.00 0.00 H new TER 226 ASN A 13