USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -139:sc= 0.175 (180deg=0.00176) USER MOD Single : A 5 GLN : amide:sc= 1.2 K(o=1.2,f=-0.12) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -165:sc= -0.107 (180deg=-0.343) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.652 -2.373 9.729 1.00 0.00 N ATOM 2 CA MET A 1 11.659 -2.046 8.648 1.00 0.00 C ATOM 3 C MET A 1 12.253 -2.564 7.349 1.00 0.00 C ATOM 4 O MET A 1 12.952 -3.567 7.409 1.00 0.00 O ATOM 5 CB MET A 1 11.346 -0.515 8.671 1.00 0.00 C ATOM 6 CG MET A 1 10.003 -0.107 8.016 1.00 0.00 C ATOM 7 SD MET A 1 9.678 1.677 8.111 1.00 0.00 S ATOM 8 CE MET A 1 10.642 2.177 6.653 1.00 0.00 C ATOM 0 H1 MET A 1 12.147 -2.705 10.575 1.00 0.00 H new ATOM 0 H2 MET A 1 13.296 -3.118 9.395 1.00 0.00 H new ATOM 0 H3 MET A 1 13.201 -1.522 9.965 1.00 0.00 H new ATOM 0 HA MET A 1 10.690 -2.526 8.786 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.344 -0.176 9.707 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.154 0.013 8.164 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.007 -0.414 6.970 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.190 -0.645 8.503 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.576 3.258 6.526 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.685 1.891 6.791 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.244 1.683 5.767 1.00 0.00 H new ATOM 20 N GLU A 2 12.025 -1.892 6.211 1.00 0.00 N ATOM 21 CA GLU A 2 12.517 -2.179 4.869 1.00 0.00 C ATOM 22 C GLU A 2 12.537 -0.771 4.257 1.00 0.00 C ATOM 23 O GLU A 2 12.661 0.184 5.030 1.00 0.00 O ATOM 24 CB GLU A 2 11.631 -3.235 4.140 1.00 0.00 C ATOM 25 CG GLU A 2 12.402 -4.137 3.134 1.00 0.00 C ATOM 26 CD GLU A 2 12.933 -3.372 1.934 1.00 0.00 C ATOM 27 OE1 GLU A 2 12.092 -2.754 1.234 1.00 0.00 O ATOM 28 OE2 GLU A 2 14.171 -3.322 1.751 1.00 0.00 O ATOM 0 H GLU A 2 11.437 -1.059 6.215 1.00 0.00 H new ATOM 0 HA GLU A 2 13.495 -2.657 4.809 1.00 0.00 H new ATOM 0 HB2 GLU A 2 11.155 -3.870 4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.834 -2.717 3.607 1.00 0.00 H new ATOM 0 HG2 GLU A 2 13.234 -4.616 3.649 1.00 0.00 H new ATOM 0 HG3 GLU A 2 11.741 -4.932 2.787 1.00 0.00 H new ATOM 35 N GLU A 3 12.403 -0.563 2.931 1.00 0.00 N ATOM 36 CA GLU A 3 12.401 0.747 2.274 1.00 0.00 C ATOM 37 C GLU A 3 11.100 1.571 2.371 1.00 0.00 C ATOM 38 O GLU A 3 10.017 1.099 2.726 1.00 0.00 O ATOM 39 CB GLU A 3 12.929 0.623 0.815 1.00 0.00 C ATOM 40 CG GLU A 3 14.343 1.242 0.636 1.00 0.00 C ATOM 41 CD GLU A 3 14.370 2.767 0.623 1.00 0.00 C ATOM 42 OE1 GLU A 3 13.867 3.397 1.590 1.00 0.00 O ATOM 43 OE2 GLU A 3 14.923 3.318 -0.360 1.00 0.00 O ATOM 0 H GLU A 3 12.290 -1.333 2.272 1.00 0.00 H new ATOM 0 HA GLU A 3 13.093 1.352 2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.959 -0.429 0.532 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.232 1.116 0.137 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.986 0.887 1.442 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.770 0.876 -0.298 1.00 0.00 H new ATOM 50 N LEU A 4 11.212 2.879 2.081 1.00 0.00 N ATOM 51 CA LEU A 4 10.175 3.887 2.126 1.00 0.00 C ATOM 52 C LEU A 4 9.595 4.322 0.763 1.00 0.00 C ATOM 53 O LEU A 4 9.983 3.887 -0.317 1.00 0.00 O ATOM 54 CB LEU A 4 10.863 5.057 2.885 1.00 0.00 C ATOM 55 CG LEU A 4 9.990 6.130 3.554 1.00 0.00 C ATOM 56 CD1 LEU A 4 8.890 5.531 4.436 1.00 0.00 C ATOM 57 CD2 LEU A 4 10.893 7.006 4.422 1.00 0.00 C ATOM 0 H LEU A 4 12.105 3.274 1.788 1.00 0.00 H new ATOM 0 HA LEU A 4 9.279 3.501 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.496 4.620 3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.523 5.563 2.180 1.00 0.00 H new ATOM 0 HG LEU A 4 9.500 6.704 2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.304 6.334 4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.239 4.902 3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.343 4.930 5.225 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.294 7.776 4.908 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.377 6.391 5.180 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.652 7.477 3.798 1.00 0.00 H new ATOM 69 N GLN A 5 8.615 5.245 0.805 1.00 0.00 N ATOM 70 CA GLN A 5 7.919 5.847 -0.320 1.00 0.00 C ATOM 71 C GLN A 5 7.307 7.125 0.231 1.00 0.00 C ATOM 72 O GLN A 5 7.367 7.365 1.438 1.00 0.00 O ATOM 73 CB GLN A 5 6.849 4.938 -1.007 1.00 0.00 C ATOM 74 CG GLN A 5 5.593 4.567 -0.173 1.00 0.00 C ATOM 75 CD GLN A 5 4.645 3.677 -0.981 1.00 0.00 C ATOM 76 OE1 GLN A 5 4.728 2.449 -0.946 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.709 4.292 -1.724 1.00 0.00 N ATOM 0 H GLN A 5 8.274 5.607 1.695 1.00 0.00 H new ATOM 0 HA GLN A 5 8.626 6.027 -1.130 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.515 5.437 -1.917 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.337 4.013 -1.312 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.896 4.050 0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.073 5.475 0.133 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.658 5.311 -1.739 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.050 3.740 -2.273 1.00 0.00 H new ATOM 86 N ASP A 6 6.710 7.971 -0.629 1.00 0.00 N ATOM 87 CA ASP A 6 6.041 9.257 -0.438 1.00 0.00 C ATOM 88 C ASP A 6 5.046 9.397 0.728 1.00 0.00 C ATOM 89 O ASP A 6 5.201 10.196 1.650 1.00 0.00 O ATOM 90 CB ASP A 6 5.327 9.594 -1.779 1.00 0.00 C ATOM 91 CG ASP A 6 6.257 9.435 -2.975 1.00 0.00 C ATOM 92 OD1 ASP A 6 6.675 8.279 -3.260 1.00 0.00 O ATOM 93 OD2 ASP A 6 6.577 10.472 -3.599 1.00 0.00 O ATOM 0 H ASP A 6 6.688 7.723 -1.618 1.00 0.00 H new ATOM 0 HA ASP A 6 6.829 9.953 -0.152 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.462 8.943 -1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.953 10.617 -1.744 1.00 0.00 H new ATOM 98 N ASP A 7 3.990 8.572 0.681 1.00 0.00 N ATOM 99 CA ASP A 7 2.817 8.348 1.533 1.00 0.00 C ATOM 100 C ASP A 7 2.989 8.162 3.066 1.00 0.00 C ATOM 101 O ASP A 7 2.353 7.321 3.697 1.00 0.00 O ATOM 102 CB ASP A 7 2.031 7.129 0.961 1.00 0.00 C ATOM 103 CG ASP A 7 1.968 7.169 -0.551 1.00 0.00 C ATOM 104 OD1 ASP A 7 3.015 6.831 -1.165 1.00 0.00 O ATOM 105 OD2 ASP A 7 0.910 7.530 -1.107 1.00 0.00 O ATOM 0 H ASP A 7 3.937 7.928 -0.108 1.00 0.00 H new ATOM 0 HA ASP A 7 2.298 9.305 1.483 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.509 6.204 1.282 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.020 7.123 1.368 1.00 0.00 H new ATOM 110 N TYR A 8 3.871 8.958 3.701 1.00 0.00 N ATOM 111 CA TYR A 8 4.160 8.922 5.132 1.00 0.00 C ATOM 112 C TYR A 8 4.194 10.333 5.759 1.00 0.00 C ATOM 113 O TYR A 8 3.346 10.719 6.554 1.00 0.00 O ATOM 114 CB TYR A 8 5.352 7.930 5.463 1.00 0.00 C ATOM 115 CG TYR A 8 6.696 8.586 5.466 1.00 0.00 C ATOM 116 CD1 TYR A 8 7.272 9.069 4.287 1.00 0.00 C ATOM 117 CD2 TYR A 8 7.364 8.775 6.679 1.00 0.00 C ATOM 118 CE1 TYR A 8 8.495 9.741 4.329 1.00 0.00 C ATOM 119 CE2 TYR A 8 8.582 9.444 6.724 1.00 0.00 C ATOM 120 CZ TYR A 8 9.154 9.933 5.549 1.00 0.00 C ATOM 121 OH TYR A 8 10.370 10.630 5.613 1.00 0.00 O ATOM 0 H TYR A 8 4.416 9.665 3.207 1.00 0.00 H new ATOM 0 HA TYR A 8 3.323 8.468 5.663 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.176 7.477 6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.354 7.121 4.732 1.00 0.00 H new ATOM 0 HD1 TYR A 8 6.770 8.922 3.342 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.929 8.397 7.592 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.935 10.114 3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.086 9.585 7.669 1.00 0.00 H new ATOM 0 HH TYR A 8 10.678 10.665 6.543 1.00 0.00 H new ATOM 131 N GLU A 9 5.234 11.106 5.381 1.00 0.00 N ATOM 132 CA GLU A 9 5.666 12.463 5.728 1.00 0.00 C ATOM 133 C GLU A 9 5.686 12.901 7.198 1.00 0.00 C ATOM 134 O GLU A 9 4.708 13.365 7.779 1.00 0.00 O ATOM 135 CB GLU A 9 5.262 13.514 4.697 1.00 0.00 C ATOM 136 CG GLU A 9 5.775 13.099 3.294 1.00 0.00 C ATOM 137 CD GLU A 9 5.924 14.280 2.348 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.915 14.982 2.098 1.00 0.00 O ATOM 139 OE2 GLU A 9 7.073 14.471 1.873 1.00 0.00 O ATOM 0 H GLU A 9 5.896 10.715 4.711 1.00 0.00 H new ATOM 0 HA GLU A 9 6.748 12.368 5.636 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.177 13.622 4.680 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.675 14.484 4.973 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.738 12.599 3.398 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.085 12.376 2.859 1.00 0.00 H new ATOM 146 N ASP A 10 6.882 12.732 7.813 1.00 0.00 N ATOM 147 CA ASP A 10 7.295 13.032 9.186 1.00 0.00 C ATOM 148 C ASP A 10 6.702 12.144 10.304 1.00 0.00 C ATOM 149 O ASP A 10 6.921 12.346 11.497 1.00 0.00 O ATOM 150 CB ASP A 10 7.302 14.562 9.455 1.00 0.00 C ATOM 151 CG ASP A 10 8.255 15.262 8.495 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.092 14.567 7.858 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.158 16.509 8.400 1.00 0.00 O ATOM 0 H ASP A 10 7.663 12.336 7.289 1.00 0.00 H new ATOM 0 HA ASP A 10 8.334 12.709 9.250 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.296 14.964 9.337 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.604 14.756 10.484 1.00 0.00 H new ATOM 158 N MET A 11 5.944 11.100 9.907 1.00 0.00 N ATOM 159 CA MET A 11 5.301 10.117 10.764 1.00 0.00 C ATOM 160 C MET A 11 5.187 8.807 9.985 1.00 0.00 C ATOM 161 O MET A 11 4.917 8.801 8.785 1.00 0.00 O ATOM 162 CB MET A 11 3.908 10.593 11.273 1.00 0.00 C ATOM 163 CG MET A 11 2.922 11.074 10.183 1.00 0.00 C ATOM 164 SD MET A 11 1.199 11.172 10.756 1.00 0.00 S ATOM 165 CE MET A 11 0.899 9.383 10.629 1.00 0.00 C ATOM 0 H MET A 11 5.762 10.922 8.919 1.00 0.00 H new ATOM 0 HA MET A 11 5.910 9.973 11.657 1.00 0.00 H new ATOM 0 HB2 MET A 11 3.443 9.774 11.821 1.00 0.00 H new ATOM 0 HB3 MET A 11 4.060 11.406 11.983 1.00 0.00 H new ATOM 0 HG2 MET A 11 3.235 12.056 9.829 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.975 10.396 9.331 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.173 9.190 10.672 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.297 9.014 9.684 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.393 8.872 11.455 1.00 0.00 H new ATOM 175 N MET A 12 5.412 7.643 10.625 1.00 0.00 N ATOM 176 CA MET A 12 5.360 6.309 10.050 1.00 0.00 C ATOM 177 C MET A 12 4.179 5.479 10.567 1.00 0.00 C ATOM 178 O MET A 12 3.200 5.280 9.851 1.00 0.00 O ATOM 179 CB MET A 12 6.727 5.585 10.194 1.00 0.00 C ATOM 180 CG MET A 12 7.823 6.224 9.312 1.00 0.00 C ATOM 181 SD MET A 12 9.398 5.325 9.328 1.00 0.00 S ATOM 182 CE MET A 12 10.137 6.401 8.069 1.00 0.00 C ATOM 0 H MET A 12 5.648 7.621 11.617 1.00 0.00 H new ATOM 0 HA MET A 12 5.172 6.425 8.983 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.042 5.611 11.237 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.611 4.536 9.922 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.461 6.284 8.286 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.996 7.246 9.649 1.00 0.00 H new ATOM 0 HE1 MET A 12 11.156 6.074 7.864 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.548 6.348 7.154 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.152 7.429 8.432 1.00 0.00 H new ATOM 192 N GLU A 13 4.240 4.989 11.825 1.00 0.00 N ATOM 193 CA GLU A 13 3.215 4.184 12.500 1.00 0.00 C ATOM 194 C GLU A 13 2.282 5.069 13.339 1.00 0.00 C ATOM 195 O GLU A 13 1.079 4.849 13.480 1.00 0.00 O ATOM 196 CB GLU A 13 3.893 3.130 13.428 1.00 0.00 C ATOM 197 CG GLU A 13 4.796 2.097 12.700 1.00 0.00 C ATOM 198 CD GLU A 13 4.018 1.082 11.870 1.00 0.00 C ATOM 199 OE1 GLU A 13 3.128 0.410 12.453 1.00 0.00 O ATOM 200 OE2 GLU A 13 4.344 0.941 10.665 1.00 0.00 O ATOM 0 H GLU A 13 5.050 5.157 12.422 1.00 0.00 H new ATOM 0 HA GLU A 13 2.625 3.680 11.735 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.494 3.655 14.171 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.115 2.592 13.970 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.491 2.629 12.050 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.395 1.566 13.440 1.00 0.00 H new ATOM 207 N GLU A 14 2.894 6.119 13.929 1.00 0.00 N ATOM 208 CA GLU A 14 2.452 7.209 14.808 1.00 0.00 C ATOM 209 C GLU A 14 1.031 7.795 14.664 1.00 0.00 C ATOM 210 O GLU A 14 0.773 8.763 13.952 1.00 0.00 O ATOM 211 CB GLU A 14 3.509 8.326 14.855 1.00 0.00 C ATOM 212 CG GLU A 14 4.914 7.797 15.241 1.00 0.00 C ATOM 213 CD GLU A 14 5.680 7.257 14.044 1.00 0.00 C ATOM 214 OE1 GLU A 14 6.122 8.057 13.191 1.00 0.00 O ATOM 215 OE2 GLU A 14 5.733 6.011 13.902 1.00 0.00 O ATOM 0 H GLU A 14 3.894 6.231 13.761 1.00 0.00 H new ATOM 0 HA GLU A 14 2.355 6.686 15.760 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.562 8.813 13.881 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.200 9.085 15.574 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.487 8.601 15.703 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.810 7.010 15.988 1.00 0.00 H new ATOM 222 N ASN A 15 0.055 7.182 15.357 1.00 0.00 N ATOM 223 CA ASN A 15 -1.369 7.518 15.371 1.00 0.00 C ATOM 224 C ASN A 15 -1.800 8.903 15.976 1.00 0.00 C ATOM 225 O ASN A 15 -2.553 8.976 16.946 1.00 0.00 O ATOM 226 CB ASN A 15 -2.146 6.389 16.110 1.00 0.00 C ATOM 227 CG ASN A 15 -1.562 5.027 15.761 1.00 0.00 C ATOM 228 OD1 ASN A 15 -0.824 4.448 16.556 1.00 0.00 O ATOM 229 ND2 ASN A 15 -1.790 4.541 14.528 1.00 0.00 N ATOM 0 H ASN A 15 0.260 6.386 15.961 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.618 7.609 14.314 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.095 6.549 17.187 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.200 6.422 15.832 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.346 3.672 14.232 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.407 5.042 13.888 1.00 0.00 H new HETATM 236 N NH2 A 16 -1.358 10.028 15.374 1.00 0.00 N TER 239 NH2 A 16