USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.531 K(o=-0.53,f=-1.8) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.103 K(o=-0.1,f=-0.7) USER MOD Single : A 9 HIS : no HE2:sc= 0.129 K(o=0.13,f=-1) USER MOD Single : A 10 SER OG : rot -64:sc= 1.31 USER MOD Single : A 13 GLN : amide:sc= -0.223 K(o=-0.22,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 2.521 4.389 1.217 1.00 0.00 N ATOM 28 CA TYR A 2 2.288 3.130 1.907 1.00 0.00 C ATOM 29 C TYR A 2 1.457 3.186 3.186 1.00 0.00 C ATOM 30 O TYR A 2 1.948 3.583 4.242 1.00 0.00 O ATOM 31 CB TYR A 2 3.560 2.299 2.047 1.00 0.00 C ATOM 32 CG TYR A 2 3.955 1.598 0.767 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.182 0.525 0.299 1.00 0.00 C ATOM 34 CD2 TYR A 2 5.084 2.018 0.049 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.522 -0.125 -0.894 1.00 0.00 C ATOM 36 CE2 TYR A 2 5.437 1.369 -1.142 1.00 0.00 C ATOM 37 CZ TYR A 2 4.655 0.296 -1.618 1.00 0.00 C ATOM 38 OH TYR A 2 4.991 -0.332 -2.780 1.00 0.00 O ATOM 0 HA TYR A 2 1.620 2.598 1.230 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.377 2.947 2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.417 1.556 2.832 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.320 0.198 0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.681 2.841 0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.919 -0.944 -1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.307 1.690 -1.695 1.00 0.00 H new ATOM 0 HH TYR A 2 5.797 0.081 -3.154 1.00 0.00 H new ATOM 48 N HIS A 3 0.188 2.785 3.080 1.00 0.00 N ATOM 49 CA HIS A 3 -0.727 2.705 4.213 1.00 0.00 C ATOM 50 C HIS A 3 -1.518 1.403 4.156 1.00 0.00 C ATOM 51 O HIS A 3 -2.135 0.991 5.136 1.00 0.00 O ATOM 52 CB HIS A 3 -1.679 3.901 4.159 1.00 0.00 C ATOM 53 CG HIS A 3 -2.500 3.942 2.896 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.491 3.019 2.555 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.414 4.896 1.924 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.967 3.431 1.371 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.343 4.556 0.969 1.00 0.00 N ATOM 0 H HIS A 3 -0.234 2.505 2.195 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.163 2.724 5.145 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.347 3.866 5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.102 4.822 4.241 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.750 5.747 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.745 2.929 0.815 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.528 5.067 0.106 1.00 0.00 H new ATOM 65 N ARG A 4 -1.487 0.761 2.982 1.00 0.00 N ATOM 66 CA ARG A 4 -2.249 -0.440 2.681 1.00 0.00 C ATOM 67 C ARG A 4 -1.587 -1.691 3.250 1.00 0.00 C ATOM 68 O ARG A 4 -2.168 -2.773 3.207 1.00 0.00 O ATOM 69 CB ARG A 4 -2.412 -0.486 1.159 1.00 0.00 C ATOM 70 CG ARG A 4 -3.196 -1.686 0.636 1.00 0.00 C ATOM 71 CD ARG A 4 -4.561 -1.842 1.313 1.00 0.00 C ATOM 72 NE ARG A 4 -5.405 -0.658 1.111 1.00 0.00 N ATOM 73 CZ ARG A 4 -6.199 -0.468 0.052 1.00 0.00 C ATOM 74 NH1 ARG A 4 -6.255 -1.361 -0.934 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.946 0.627 -0.023 1.00 0.00 N ATOM 0 H ARG A 4 -0.914 1.077 2.200 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.229 -0.412 3.157 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.911 0.427 0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.423 -0.489 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.339 -1.581 -0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.612 -2.593 0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.067 -2.722 0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.421 -2.011 2.381 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.384 0.069 1.827 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.686 -2.207 -0.889 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.866 -1.199 -1.734 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.913 1.319 0.725 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.553 0.776 -0.829 1.00 0.00 H new ATOM 89 N LEU A 5 -0.371 -1.562 3.791 1.00 0.00 N ATOM 90 CA LEU A 5 0.341 -2.690 4.373 1.00 0.00 C ATOM 91 C LEU A 5 -0.455 -3.297 5.528 1.00 0.00 C ATOM 92 O LEU A 5 -0.320 -4.485 5.811 1.00 0.00 O ATOM 93 CB LEU A 5 1.726 -2.212 4.836 1.00 0.00 C ATOM 94 CG LEU A 5 2.489 -3.270 5.644 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.786 -4.507 4.796 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.815 -2.688 6.131 1.00 0.00 C ATOM 0 H LEU A 5 0.138 -0.679 3.835 1.00 0.00 H new ATOM 0 HA LEU A 5 0.465 -3.474 3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.318 -1.933 3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.610 -1.314 5.443 1.00 0.00 H new ATOM 0 HG LEU A 5 1.863 -3.559 6.488 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.327 -5.238 5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.849 -4.944 4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.393 -4.222 3.937 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.354 -3.442 6.704 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.416 -2.385 5.274 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.622 -1.821 6.763 1.00 0.00 H new ATOM 108 N SER A 6 -1.291 -2.495 6.198 1.00 0.00 N ATOM 109 CA SER A 6 -2.081 -2.970 7.326 1.00 0.00 C ATOM 110 C SER A 6 -3.092 -4.038 6.911 1.00 0.00 C ATOM 111 O SER A 6 -3.665 -4.713 7.766 1.00 0.00 O ATOM 112 CB SER A 6 -2.796 -1.791 7.985 1.00 0.00 C ATOM 113 OG SER A 6 -1.855 -0.908 8.558 1.00 0.00 O ATOM 0 H SER A 6 -1.434 -1.511 5.972 1.00 0.00 H new ATOM 0 HA SER A 6 -1.399 -3.433 8.040 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.398 -1.263 7.246 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.479 -2.154 8.753 1.00 0.00 H new ATOM 0 HG SER A 6 -2.324 -0.156 8.976 1.00 0.00 H new ATOM 119 N HIS A 7 -3.322 -4.206 5.602 1.00 0.00 N ATOM 120 CA HIS A 7 -4.225 -5.226 5.095 1.00 0.00 C ATOM 121 C HIS A 7 -3.572 -6.604 5.173 1.00 0.00 C ATOM 122 O HIS A 7 -4.255 -7.602 5.392 1.00 0.00 O ATOM 123 CB HIS A 7 -4.577 -4.891 3.646 1.00 0.00 C ATOM 124 CG HIS A 7 -5.518 -5.879 3.009 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.161 -7.144 2.534 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.847 -5.671 2.776 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.295 -7.672 2.036 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.320 -6.810 2.167 1.00 0.00 N ATOM 0 H HIS A 7 -2.886 -3.638 4.875 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.130 -5.246 5.701 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -5.027 -3.899 3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.659 -4.846 3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.415 -4.786 3.022 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.372 -8.654 1.592 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.281 -6.973 1.867 1.00 0.00 H new ATOM 136 N ILE A 8 -2.250 -6.668 4.995 1.00 0.00 N ATOM 137 CA ILE A 8 -1.539 -7.939 4.955 1.00 0.00 C ATOM 138 C ILE A 8 -1.517 -8.569 6.346 1.00 0.00 C ATOM 139 O ILE A 8 -1.588 -9.791 6.481 1.00 0.00 O ATOM 140 CB ILE A 8 -0.122 -7.723 4.401 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.102 -7.573 2.873 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.792 -8.904 4.747 1.00 0.00 C ATOM 143 CD1 ILE A 8 -0.877 -6.353 2.376 1.00 0.00 C ATOM 0 H ILE A 8 -1.653 -5.850 4.876 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.056 -8.631 4.289 1.00 0.00 H new ATOM 0 HB ILE A 8 0.232 -6.802 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.932 -7.501 2.535 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.523 -8.471 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.788 -8.724 4.343 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.854 -9.011 5.830 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.385 -9.818 4.315 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.823 -6.306 1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.919 -6.434 2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.442 -5.448 2.800 1.00 0.00 H new ATOM 155 N HIS A 9 -1.419 -7.742 7.390 1.00 0.00 N ATOM 156 CA HIS A 9 -1.369 -8.218 8.764 1.00 0.00 C ATOM 157 C HIS A 9 -2.709 -8.790 9.232 1.00 0.00 C ATOM 158 O HIS A 9 -2.759 -9.462 10.258 1.00 0.00 O ATOM 159 CB HIS A 9 -0.920 -7.083 9.685 1.00 0.00 C ATOM 160 CG HIS A 9 0.490 -6.629 9.416 1.00 0.00 C ATOM 161 ND1 HIS A 9 0.934 -6.010 8.245 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.535 -6.733 10.287 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.238 -5.766 8.437 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.627 -6.190 9.653 1.00 0.00 N ATOM 0 H HIS A 9 -1.373 -6.727 7.301 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.647 -9.033 8.806 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.597 -6.237 9.566 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.999 -7.411 10.721 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.381 -5.790 7.417 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.509 -7.158 11.279 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.887 -5.294 7.715 1.00 0.00 H new ATOM 172 N SER A 10 -3.796 -8.533 8.496 1.00 0.00 N ATOM 173 CA SER A 10 -5.100 -9.066 8.873 1.00 0.00 C ATOM 174 C SER A 10 -5.130 -10.583 8.672 1.00 0.00 C ATOM 175 O SER A 10 -5.927 -11.273 9.304 1.00 0.00 O ATOM 176 CB SER A 10 -6.198 -8.400 8.046 1.00 0.00 C ATOM 177 OG SER A 10 -6.148 -8.845 6.704 1.00 0.00 O ATOM 0 H SER A 10 -3.795 -7.966 7.648 1.00 0.00 H new ATOM 0 HA SER A 10 -5.276 -8.851 9.927 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.174 -8.629 8.475 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.081 -7.317 8.081 1.00 0.00 H new ATOM 0 HG SER A 10 -5.304 -8.559 6.296 1.00 0.00 H new ATOM 183 N ARG A 11 -4.263 -11.104 7.797 1.00 0.00 N ATOM 184 CA ARG A 11 -4.179 -12.537 7.542 1.00 0.00 C ATOM 185 C ARG A 11 -3.495 -13.256 8.699 1.00 0.00 C ATOM 186 O ARG A 11 -3.726 -14.446 8.910 1.00 0.00 O ATOM 187 CB ARG A 11 -3.418 -12.776 6.237 1.00 0.00 C ATOM 188 CG ARG A 11 -4.126 -12.104 5.058 1.00 0.00 C ATOM 189 CD ARG A 11 -3.358 -12.337 3.753 1.00 0.00 C ATOM 190 NE ARG A 11 -3.311 -13.763 3.411 1.00 0.00 N ATOM 191 CZ ARG A 11 -2.196 -14.494 3.314 1.00 0.00 C ATOM 192 NH1 ARG A 11 -0.998 -13.954 3.528 1.00 0.00 N ATOM 193 NH2 ARG A 11 -2.274 -15.783 3.000 1.00 0.00 N ATOM 0 H ARG A 11 -3.607 -10.545 7.252 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.188 -12.940 7.450 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.404 -12.387 6.327 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.333 -13.847 6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.138 -12.498 4.964 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.216 -11.034 5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.834 -11.782 2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.344 -11.950 3.851 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.198 -14.233 3.233 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.920 -12.966 3.771 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.158 -14.528 3.449 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.184 -16.213 2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.424 -16.342 2.926 1.00 0.00 H new ATOM 207 N LEU A 12 -2.654 -12.537 9.452 1.00 0.00 N ATOM 208 CA LEU A 12 -1.989 -13.082 10.625 1.00 0.00 C ATOM 209 C LEU A 12 -2.902 -12.953 11.844 1.00 0.00 C ATOM 210 O LEU A 12 -2.819 -13.753 12.775 1.00 0.00 O ATOM 211 CB LEU A 12 -0.656 -12.344 10.807 1.00 0.00 C ATOM 212 CG LEU A 12 0.081 -12.732 12.094 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.588 -12.629 11.863 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.272 -11.786 13.242 1.00 0.00 C ATOM 0 H LEU A 12 -2.420 -11.563 9.259 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.779 -14.144 10.501 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.013 -12.553 9.952 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.841 -11.270 10.812 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.216 -13.748 12.353 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.116 -12.904 12.776 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.880 -13.304 11.058 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.845 -11.606 11.590 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.266 -12.087 14.141 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.010 -10.768 12.974 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.345 -11.827 13.431 1.00 0.00 H new ATOM 226 N GLN A 13 -3.774 -11.939 11.839 1.00 0.00 N ATOM 227 CA GLN A 13 -4.709 -11.706 12.930 1.00 0.00 C ATOM 228 C GLN A 13 -5.847 -12.729 12.894 1.00 0.00 C ATOM 229 O GLN A 13 -6.421 -13.064 13.931 1.00 0.00 O ATOM 230 CB GLN A 13 -5.237 -10.270 12.825 1.00 0.00 C ATOM 231 CG GLN A 13 -6.293 -9.948 13.887 1.00 0.00 C ATOM 232 CD GLN A 13 -5.749 -10.010 15.313 1.00 0.00 C ATOM 233 OE1 GLN A 13 -4.541 -10.087 15.531 1.00 0.00 O ATOM 234 NE2 GLN A 13 -6.638 -9.979 16.303 1.00 0.00 N ATOM 0 H GLN A 13 -3.847 -11.263 11.079 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.202 -11.829 13.887 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.405 -9.573 12.924 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.665 -10.117 11.835 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.694 -8.952 13.701 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.122 -10.649 13.790 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -7.634 -9.915 16.092 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.323 -10.019 17.272 1.00 0.00 H new ATOM 243 N ASP A 14 -6.175 -13.229 11.697 1.00 0.00 N ATOM 244 CA ASP A 14 -7.202 -14.245 11.518 1.00 0.00 C ATOM 245 C ASP A 14 -6.783 -15.670 11.897 1.00 0.00 C ATOM 246 O ASP A 14 -7.559 -16.610 11.746 1.00 0.00 O ATOM 247 CB ASP A 14 -7.810 -14.158 10.113 1.00 0.00 C ATOM 248 CG ASP A 14 -8.709 -12.936 9.932 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.206 -12.763 8.795 1.00 0.00 O ATOM 250 OD2 ASP A 14 -8.897 -12.186 10.914 1.00 0.00 O ATOM 0 H ASP A 14 -5.731 -12.935 10.827 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.979 -14.012 12.246 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.007 -14.125 9.376 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.388 -15.061 9.915 1.00 0.00 H new