USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc=-0.00771 X(o=-0.0077,f=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 1 N CYS A 1 -5.711 -0.883 4.546 1.00 0.00 N ATOM 2 CA CYS A 1 -4.563 -0.217 3.906 1.00 0.00 C ATOM 3 C CYS A 1 -5.018 0.949 3.030 1.00 0.00 C ATOM 4 O CYS A 1 -5.992 0.822 2.290 1.00 0.00 O ATOM 5 CB CYS A 1 -3.730 -1.225 3.109 1.00 0.00 C ATOM 6 SG CYS A 1 -2.248 -0.540 2.318 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.372 -1.671 5.134 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.221 -0.200 5.142 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.352 -1.249 3.814 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.929 0.196 4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.427 -2.032 3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.362 -1.668 2.340 1.00 0.00 H new ATOM 13 N ARG A 2 -4.324 2.089 3.133 1.00 0.00 N ATOM 14 CA ARG A 2 -4.678 3.314 2.434 1.00 0.00 C ATOM 15 C ARG A 2 -4.354 3.173 0.946 1.00 0.00 C ATOM 16 O ARG A 2 -3.200 3.319 0.544 1.00 0.00 O ATOM 17 CB ARG A 2 -3.943 4.507 3.061 1.00 0.00 C ATOM 18 CG ARG A 2 -4.392 4.745 4.509 1.00 0.00 C ATOM 19 CD ARG A 2 -3.694 5.971 5.104 1.00 0.00 C ATOM 20 NE ARG A 2 -2.250 5.751 5.256 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.386 6.663 5.730 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.802 7.893 6.064 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.095 6.340 5.875 1.00 0.00 N ATOM 0 H ARG A 2 -3.491 2.180 3.714 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.749 3.495 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.868 4.327 3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.130 5.403 2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.472 4.886 4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.168 3.865 5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.865 6.835 4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.131 6.204 6.075 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.877 4.842 4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.785 8.145 5.959 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.136 8.577 6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.228 5.405 5.626 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.566 7.029 6.235 1.00 0.00 H new ATOM 37 N ALA A 3 -5.386 2.900 0.136 1.00 0.00 N ATOM 38 CA ALA A 3 -5.290 2.711 -1.305 1.00 0.00 C ATOM 39 C ALA A 3 -5.159 4.052 -2.031 1.00 0.00 C ATOM 40 O ALA A 3 -5.983 4.393 -2.878 1.00 0.00 O ATOM 41 CB ALA A 3 -6.502 1.908 -1.787 1.00 0.00 C ATOM 0 H ALA A 3 -6.340 2.803 0.485 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.387 2.147 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.437 1.763 -2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.517 0.938 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.416 2.451 -1.549 1.00 0.00 H new ATOM 47 N GLY A 4 -4.091 4.791 -1.722 1.00 0.00 N ATOM 48 CA GLY A 4 -3.726 6.034 -2.378 1.00 0.00 C ATOM 49 C GLY A 4 -2.242 6.294 -2.131 1.00 0.00 C ATOM 50 O GLY A 4 -1.423 5.988 -2.997 1.00 0.00 O ATOM 0 H GLY A 4 -3.440 4.526 -0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.927 5.971 -3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.325 6.858 -1.989 1.00 0.00 H new ATOM 54 N PRO A 5 -1.874 6.820 -0.951 1.00 0.00 N ATOM 55 CA PRO A 5 -0.489 7.070 -0.585 1.00 0.00 C ATOM 56 C PRO A 5 0.291 5.759 -0.454 1.00 0.00 C ATOM 57 O PRO A 5 1.423 5.669 -0.928 1.00 0.00 O ATOM 58 CB PRO A 5 -0.551 7.845 0.736 1.00 0.00 C ATOM 59 CG PRO A 5 -1.881 7.410 1.353 1.00 0.00 C ATOM 60 CD PRO A 5 -2.772 7.196 0.130 1.00 0.00 C ATOM 0 HA PRO A 5 0.040 7.642 -1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.290 7.599 1.384 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.520 8.922 0.570 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.775 6.498 1.940 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.286 8.172 2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.510 6.416 0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.323 8.104 -0.117 1.00 0.00 H new ATOM 68 N LEU A 6 -0.318 4.748 0.179 1.00 0.00 N ATOM 69 CA LEU A 6 0.273 3.432 0.385 1.00 0.00 C ATOM 70 C LEU A 6 -0.288 2.420 -0.623 1.00 0.00 C ATOM 71 O LEU A 6 -0.180 1.226 -0.376 1.00 0.00 O ATOM 72 CB LEU A 6 0.011 2.978 1.837 1.00 0.00 C ATOM 73 CG LEU A 6 1.037 3.498 2.858 1.00 0.00 C ATOM 74 CD1 LEU A 6 1.043 5.024 2.981 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.735 2.869 4.225 1.00 0.00 C ATOM 0 H LEU A 6 -1.257 4.831 0.569 1.00 0.00 H new ATOM 0 HA LEU A 6 1.349 3.490 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.983 3.312 2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.004 1.888 1.869 1.00 0.00 H new ATOM 0 HG LEU A 6 2.027 3.211 2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.788 5.327 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.287 5.466 2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.059 5.367 3.299 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.456 3.230 4.959 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.271 3.146 4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.806 1.784 4.150 1.00 0.00 H new ATOM 87 N GLN A 7 -0.867 2.850 -1.755 1.00 0.00 N ATOM 88 CA GLN A 7 -1.524 1.941 -2.697 1.00 0.00 C ATOM 89 C GLN A 7 -0.581 0.834 -3.175 1.00 0.00 C ATOM 90 O GLN A 7 -0.921 -0.346 -3.120 1.00 0.00 O ATOM 91 CB GLN A 7 -2.094 2.735 -3.878 1.00 0.00 C ATOM 92 CG GLN A 7 -3.036 1.871 -4.723 1.00 0.00 C ATOM 93 CD GLN A 7 -3.726 2.696 -5.805 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.366 2.614 -6.976 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.726 3.491 -5.418 1.00 0.00 N ATOM 0 H GLN A 7 -0.891 3.830 -2.038 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.345 1.449 -2.176 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.631 3.608 -3.507 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.278 3.103 -4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.473 1.060 -5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.786 1.411 -4.080 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.995 3.531 -4.435 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.221 4.059 -6.105 1.00 0.00 H new ATOM 104 N TRP A 8 0.617 1.230 -3.612 1.00 0.00 N ATOM 105 CA TRP A 8 1.717 0.343 -3.961 1.00 0.00 C ATOM 106 C TRP A 8 2.054 -0.619 -2.815 1.00 0.00 C ATOM 107 O TRP A 8 2.372 -1.780 -3.052 1.00 0.00 O ATOM 108 CB TRP A 8 2.939 1.207 -4.302 1.00 0.00 C ATOM 109 CG TRP A 8 3.450 2.040 -3.160 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.949 3.232 -2.766 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.492 1.712 -2.192 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.578 3.652 -1.613 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.541 2.747 -1.213 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.381 0.627 -2.023 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.425 2.706 -0.124 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.303 0.601 -0.961 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.319 1.632 -0.006 1.00 0.00 C ATOM 0 H TRP A 8 0.851 2.215 -3.735 1.00 0.00 H new ATOM 0 HA TRP A 8 1.426 -0.267 -4.816 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.742 0.557 -4.649 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.682 1.867 -5.130 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.170 3.776 -3.279 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.360 4.518 -1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.352 -0.197 -2.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.417 3.493 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.003 -0.217 -0.879 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.018 1.597 0.817 1.00 0.00 H new ATOM 128 N LEU A 9 1.996 -0.131 -1.573 1.00 0.00 N ATOM 129 CA LEU A 9 2.298 -0.900 -0.378 1.00 0.00 C ATOM 130 C LEU A 9 1.225 -1.979 -0.190 1.00 0.00 C ATOM 131 O LEU A 9 1.552 -3.143 0.038 1.00 0.00 O ATOM 132 CB LEU A 9 2.416 0.061 0.824 1.00 0.00 C ATOM 133 CG LEU A 9 3.636 -0.229 1.710 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.888 0.931 2.679 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.433 -1.497 2.533 1.00 0.00 C ATOM 0 H LEU A 9 1.731 0.833 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 9 3.254 -1.416 -0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.476 1.086 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.511 -0.009 1.428 1.00 0.00 H new ATOM 0 HG LEU A 9 4.490 -0.357 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.757 0.706 3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.072 1.844 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.015 1.069 3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.314 -1.675 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.559 -1.379 3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.281 -2.344 1.864 1.00 0.00 H new ATOM 147 N CYS A 10 -0.052 -1.598 -0.344 1.00 0.00 N ATOM 148 CA CYS A 10 -1.187 -2.506 -0.283 1.00 0.00 C ATOM 149 C CYS A 10 -1.026 -3.616 -1.323 1.00 0.00 C ATOM 150 O CYS A 10 -1.157 -4.792 -0.992 1.00 0.00 O ATOM 151 CB CYS A 10 -2.526 -1.774 -0.495 1.00 0.00 C ATOM 152 SG CYS A 10 -2.827 -0.210 0.382 1.00 0.00 S ATOM 0 H CYS A 10 -0.321 -0.629 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.206 -2.940 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.627 -1.577 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.324 -2.463 -0.221 1.00 0.00 H new ATOM 157 N GLU A 11 -0.747 -3.242 -2.580 1.00 0.00 N ATOM 158 CA GLU A 11 -0.715 -4.177 -3.695 1.00 0.00 C ATOM 159 C GLU A 11 0.480 -5.131 -3.589 1.00 0.00 C ATOM 160 O GLU A 11 0.334 -6.327 -3.833 1.00 0.00 O ATOM 161 CB GLU A 11 -0.813 -3.411 -5.032 1.00 0.00 C ATOM 162 CG GLU A 11 0.503 -3.069 -5.747 1.00 0.00 C ATOM 163 CD GLU A 11 1.169 -4.258 -6.443 1.00 0.00 C ATOM 164 OE1 GLU A 11 0.426 -5.090 -7.007 1.00 0.00 O ATOM 165 OE2 GLU A 11 2.417 -4.308 -6.407 1.00 0.00 O ATOM 0 H GLU A 11 -0.538 -2.279 -2.844 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.589 -4.827 -3.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.424 -4.001 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.349 -2.480 -4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.310 -2.292 -6.486 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.200 -2.651 -5.020 1.00 0.00 H new ATOM 172 N LYS A 12 1.658 -4.601 -3.236 1.00 0.00 N ATOM 173 CA LYS A 12 2.914 -5.336 -3.265 1.00 0.00 C ATOM 174 C LYS A 12 3.040 -6.270 -2.062 1.00 0.00 C ATOM 175 O LYS A 12 3.337 -7.451 -2.238 1.00 0.00 O ATOM 176 CB LYS A 12 4.084 -4.347 -3.347 1.00 0.00 C ATOM 177 CG LYS A 12 5.416 -5.066 -3.599 1.00 0.00 C ATOM 178 CD LYS A 12 6.547 -4.082 -3.925 1.00 0.00 C ATOM 179 CE LYS A 12 6.935 -3.231 -2.713 1.00 0.00 C ATOM 180 NZ LYS A 12 8.029 -2.300 -3.034 1.00 0.00 N ATOM 0 H LYS A 12 1.759 -3.637 -2.919 1.00 0.00 H new ATOM 0 HA LYS A 12 2.935 -5.970 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.900 -3.630 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.147 -3.779 -2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.685 -5.649 -2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.298 -5.769 -4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.419 -4.635 -4.274 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.236 -3.430 -4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.067 -2.669 -2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.239 -3.882 -1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.266 -1.739 -2.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.865 -2.838 -3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.730 -1.663 -3.800 1.00 0.00 H new ATOM 194 N TYR A 13 2.827 -5.751 -0.846 1.00 0.00 N ATOM 195 CA TYR A 13 3.018 -6.516 0.379 1.00 0.00 C ATOM 196 C TYR A 13 1.721 -7.229 0.746 1.00 0.00 C ATOM 197 O TYR A 13 1.710 -8.452 0.880 1.00 0.00 O ATOM 198 CB TYR A 13 3.467 -5.604 1.526 1.00 0.00 C ATOM 199 CG TYR A 13 4.859 -5.021 1.372 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.056 -3.854 0.614 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.945 -5.595 2.061 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.309 -3.218 0.610 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.211 -4.985 2.016 1.00 0.00 C ATOM 204 CZ TYR A 13 7.390 -3.789 1.300 1.00 0.00 C ATOM 205 OH TYR A 13 8.611 -3.181 1.271 1.00 0.00 O ATOM 0 H TYR A 13 2.518 -4.791 -0.691 1.00 0.00 H new ATOM 0 HA TYR A 13 3.800 -7.257 0.211 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.754 -4.785 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.427 -6.169 2.457 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.242 -3.445 0.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.805 -6.505 2.625 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.441 -2.289 0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.046 -5.436 2.532 1.00 0.00 H new ATOM 0 HH TYR A 13 9.249 -3.704 1.800 1.00 0.00 H new ATOM 215 N PHE A 14 0.632 -6.471 0.920 1.00 0.00 N ATOM 216 CA PHE A 14 -0.619 -6.994 1.457 1.00 0.00 C ATOM 217 C PHE A 14 -1.509 -7.513 0.320 1.00 0.00 C ATOM 218 O PHE A 14 -2.699 -7.203 0.264 1.00 0.00 O ATOM 219 CB PHE A 14 -1.321 -5.907 2.291 1.00 0.00 C ATOM 220 CG PHE A 14 -0.442 -5.072 3.211 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.683 -5.618 3.861 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.751 -3.712 3.395 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.539 -4.786 4.607 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.101 -2.881 4.141 1.00 0.00 C ATOM 225 CZ PHE A 14 1.256 -3.414 4.734 1.00 0.00 C ATOM 0 H PHE A 14 0.599 -5.478 0.691 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.412 -7.837 2.116 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.833 -5.232 1.606 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.088 -6.387 2.898 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.889 -6.676 3.787 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.651 -3.303 2.959 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.415 -5.202 5.083 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.132 -1.833 4.258 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.926 -2.772 5.287 1.00 0.00 H new ATOM 235 N GLY A 15 -0.926 -8.303 -0.591 1.00 0.00 N ATOM 236 CA GLY A 15 -1.589 -8.793 -1.789 1.00 0.00 C ATOM 237 C GLY A 15 -2.473 -9.999 -1.473 1.00 0.00 C ATOM 238 O GLY A 15 -2.187 -11.113 -1.905 1.00 0.00 O ATOM 0 H GLY A 15 0.039 -8.621 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.195 -7.998 -2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.843 -9.070 -2.534 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.554 -9.779 -0.723 1.00 0.00 N TER 245 NH2 A 16