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 Set 1.1: A 1 MET N :NH3+ 161:sc= 1.88 (180deg=0.753) USER MOD Set 1.2: A 8 TYR OH : rot 165:sc= 1.21 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 1.16 K(o=1.2,f=-0.06) USER MOD Single : A 11 MET CE :methyl 162:sc= -0.031 (180deg=-0.472) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.467 X(o=0.47,f=0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.784 8.281 7.720 1.00 0.00 N ATOM 2 CA MET A 1 14.763 8.684 6.271 1.00 0.00 C ATOM 3 C MET A 1 15.520 7.744 5.315 1.00 0.00 C ATOM 4 O MET A 1 16.433 8.138 4.593 1.00 0.00 O ATOM 5 CB MET A 1 15.275 10.158 6.152 1.00 0.00 C ATOM 6 CG MET A 1 14.881 10.887 4.849 1.00 0.00 C ATOM 7 SD MET A 1 13.084 10.973 4.610 1.00 0.00 S ATOM 8 CE MET A 1 13.174 11.918 3.064 1.00 0.00 C ATOM 0 H1 MET A 1 14.545 9.102 8.312 1.00 0.00 H new ATOM 0 H2 MET A 1 14.089 7.524 7.880 1.00 0.00 H new ATOM 0 H3 MET A 1 15.733 7.938 7.971 1.00 0.00 H new ATOM 0 HA MET A 1 13.728 8.605 5.940 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.892 10.728 6.999 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.362 10.156 6.234 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.290 11.897 4.865 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.332 10.374 4.000 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.166 12.109 2.695 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.680 12.866 3.246 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.730 11.347 2.320 1.00 0.00 H new ATOM 20 N GLU A 2 15.176 6.440 5.339 1.00 0.00 N ATOM 21 CA GLU A 2 15.746 5.313 4.610 1.00 0.00 C ATOM 22 C GLU A 2 14.985 4.973 3.305 1.00 0.00 C ATOM 23 O GLU A 2 14.472 5.853 2.614 1.00 0.00 O ATOM 24 CB GLU A 2 15.758 4.123 5.628 1.00 0.00 C ATOM 25 CG GLU A 2 16.471 4.376 7.005 1.00 0.00 C ATOM 26 CD GLU A 2 15.863 5.466 7.879 1.00 0.00 C ATOM 27 OE1 GLU A 2 14.609 5.551 7.973 1.00 0.00 O ATOM 28 OE2 GLU A 2 16.618 6.381 8.302 1.00 0.00 O ATOM 0 H GLU A 2 14.410 6.129 5.936 1.00 0.00 H new ATOM 0 HA GLU A 2 16.750 5.550 4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 2 14.726 3.836 5.828 1.00 0.00 H new ATOM 0 HB3 GLU A 2 16.238 3.270 5.148 1.00 0.00 H new ATOM 0 HG2 GLU A 2 16.471 3.443 7.569 1.00 0.00 H new ATOM 0 HG3 GLU A 2 17.513 4.632 6.811 1.00 0.00 H new ATOM 35 N GLU A 3 14.880 3.682 2.904 1.00 0.00 N ATOM 36 CA GLU A 3 14.200 3.144 1.715 1.00 0.00 C ATOM 37 C GLU A 3 12.648 3.247 1.749 1.00 0.00 C ATOM 38 O GLU A 3 11.899 2.377 2.187 1.00 0.00 O ATOM 39 CB GLU A 3 14.703 1.695 1.417 1.00 0.00 C ATOM 40 CG GLU A 3 14.609 0.660 2.583 1.00 0.00 C ATOM 41 CD GLU A 3 15.675 0.791 3.671 1.00 0.00 C ATOM 42 OE1 GLU A 3 16.606 1.618 3.501 1.00 0.00 O ATOM 43 OE2 GLU A 3 15.546 0.083 4.697 1.00 0.00 O ATOM 0 H GLU A 3 15.306 2.935 3.453 1.00 0.00 H new ATOM 0 HA GLU A 3 14.478 3.790 0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.135 1.306 0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 3 15.744 1.756 1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.628 0.752 3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.668 -0.343 2.160 1.00 0.00 H new ATOM 50 N LEU A 4 12.120 4.408 1.301 1.00 0.00 N ATOM 51 CA LEU A 4 10.698 4.752 1.294 1.00 0.00 C ATOM 52 C LEU A 4 9.779 4.240 0.183 1.00 0.00 C ATOM 53 O LEU A 4 10.169 3.814 -0.899 1.00 0.00 O ATOM 54 CB LEU A 4 10.523 6.299 1.355 1.00 0.00 C ATOM 55 CG LEU A 4 11.340 7.021 2.437 1.00 0.00 C ATOM 56 CD1 LEU A 4 10.787 8.448 2.567 1.00 0.00 C ATOM 57 CD2 LEU A 4 11.310 6.288 3.790 1.00 0.00 C ATOM 0 H LEU A 4 12.703 5.154 0.922 1.00 0.00 H new ATOM 0 HA LEU A 4 10.363 4.205 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.793 6.715 0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.468 6.521 1.515 1.00 0.00 H new ATOM 0 HG LEU A 4 12.388 7.041 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.348 8.988 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.884 8.964 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.736 8.406 2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.903 6.842 4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.281 6.215 4.142 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.725 5.287 3.671 1.00 0.00 H new ATOM 69 N GLN A 5 8.471 4.336 0.490 1.00 0.00 N ATOM 70 CA GLN A 5 7.341 3.972 -0.345 1.00 0.00 C ATOM 71 C GLN A 5 6.310 5.110 -0.329 1.00 0.00 C ATOM 72 O GLN A 5 5.771 5.486 -1.365 1.00 0.00 O ATOM 73 CB GLN A 5 6.732 2.609 0.102 1.00 0.00 C ATOM 74 CG GLN A 5 6.622 2.417 1.638 1.00 0.00 C ATOM 75 CD GLN A 5 5.734 1.227 1.999 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.986 0.087 1.607 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.659 1.484 2.767 1.00 0.00 N ATOM 0 H GLN A 5 8.169 4.697 1.395 1.00 0.00 H new ATOM 0 HA GLN A 5 7.675 3.834 -1.373 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.738 2.511 -0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.341 1.803 -0.308 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.617 2.269 2.058 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.217 3.323 2.089 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.471 2.437 3.079 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.032 0.726 3.037 1.00 0.00 H new ATOM 86 N ASP A 6 6.007 5.667 0.865 1.00 0.00 N ATOM 87 CA ASP A 6 5.056 6.728 1.164 1.00 0.00 C ATOM 88 C ASP A 6 5.668 8.025 1.751 1.00 0.00 C ATOM 89 O ASP A 6 6.827 8.106 2.173 1.00 0.00 O ATOM 90 CB ASP A 6 4.008 6.117 2.158 1.00 0.00 C ATOM 91 CG ASP A 6 4.638 5.180 3.184 1.00 0.00 C ATOM 92 OD1 ASP A 6 5.744 5.495 3.692 1.00 0.00 O ATOM 93 OD2 ASP A 6 4.077 4.076 3.383 1.00 0.00 O ATOM 0 H ASP A 6 6.473 5.346 1.714 1.00 0.00 H new ATOM 0 HA ASP A 6 4.613 7.056 0.223 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.495 6.925 2.679 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.253 5.572 1.592 1.00 0.00 H new ATOM 98 N ASP A 7 4.842 9.096 1.793 1.00 0.00 N ATOM 99 CA ASP A 7 5.030 10.469 2.266 1.00 0.00 C ATOM 100 C ASP A 7 5.052 10.633 3.816 1.00 0.00 C ATOM 101 O ASP A 7 4.505 11.571 4.391 1.00 0.00 O ATOM 102 CB ASP A 7 3.873 11.360 1.674 1.00 0.00 C ATOM 103 CG ASP A 7 3.287 10.841 0.367 1.00 0.00 C ATOM 104 OD1 ASP A 7 2.646 9.754 0.429 1.00 0.00 O ATOM 105 OD2 ASP A 7 3.432 11.516 -0.676 1.00 0.00 O ATOM 0 H ASP A 7 3.891 8.989 1.441 1.00 0.00 H new ATOM 0 HA ASP A 7 6.017 10.779 1.922 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.074 11.435 2.412 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.254 12.369 1.513 1.00 0.00 H new ATOM 110 N TYR A 8 5.669 9.678 4.553 1.00 0.00 N ATOM 111 CA TYR A 8 5.776 9.605 6.018 1.00 0.00 C ATOM 112 C TYR A 8 6.584 10.714 6.785 1.00 0.00 C ATOM 113 O TYR A 8 6.164 11.298 7.777 1.00 0.00 O ATOM 114 CB TYR A 8 6.172 8.107 6.376 1.00 0.00 C ATOM 115 CG TYR A 8 7.640 7.949 6.626 1.00 0.00 C ATOM 116 CD1 TYR A 8 8.572 8.213 5.615 1.00 0.00 C ATOM 117 CD2 TYR A 8 8.095 7.615 7.905 1.00 0.00 C ATOM 118 CE1 TYR A 8 9.927 8.153 5.908 1.00 0.00 C ATOM 119 CE2 TYR A 8 9.461 7.552 8.186 1.00 0.00 C ATOM 120 CZ TYR A 8 10.382 7.824 7.175 1.00 0.00 C ATOM 121 OH TYR A 8 11.765 7.775 7.370 1.00 0.00 O ATOM 0 H TYR A 8 6.134 8.889 4.104 1.00 0.00 H new ATOM 0 HA TYR A 8 4.798 9.870 6.419 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.619 7.789 7.260 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.872 7.450 5.560 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.240 8.461 4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.380 7.403 8.686 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.644 8.368 5.130 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.802 7.295 9.178 1.00 0.00 H new ATOM 0 HH TYR A 8 11.960 7.768 8.330 1.00 0.00 H new ATOM 131 N GLU A 9 7.814 10.927 6.281 1.00 0.00 N ATOM 132 CA GLU A 9 8.965 11.769 6.602 1.00 0.00 C ATOM 133 C GLU A 9 9.382 12.006 8.059 1.00 0.00 C ATOM 134 O GLU A 9 9.349 13.099 8.616 1.00 0.00 O ATOM 135 CB GLU A 9 9.157 12.850 5.545 1.00 0.00 C ATOM 136 CG GLU A 9 9.369 12.144 4.175 1.00 0.00 C ATOM 137 CD GLU A 9 9.450 13.109 3.007 1.00 0.00 C ATOM 138 OE1 GLU A 9 10.382 13.947 3.000 1.00 0.00 O ATOM 139 OE2 GLU A 9 8.595 12.971 2.097 1.00 0.00 O ATOM 0 H GLU A 9 8.061 10.382 5.455 1.00 0.00 H new ATOM 0 HA GLU A 9 9.839 11.123 6.520 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.287 13.505 5.506 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.016 13.475 5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 9 10.286 11.556 4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.550 11.446 4.004 1.00 0.00 H new ATOM 146 N ASP A 10 9.792 10.867 8.675 1.00 0.00 N ATOM 147 CA ASP A 10 10.261 10.619 10.037 1.00 0.00 C ATOM 148 C ASP A 10 9.239 10.777 11.173 1.00 0.00 C ATOM 149 O ASP A 10 9.517 11.175 12.302 1.00 0.00 O ATOM 150 CB ASP A 10 11.747 10.988 10.291 1.00 0.00 C ATOM 151 CG ASP A 10 12.671 10.017 9.581 1.00 0.00 C ATOM 152 OD1 ASP A 10 12.381 8.792 9.601 1.00 0.00 O ATOM 153 OD2 ASP A 10 13.678 10.425 8.955 1.00 0.00 O ATOM 0 H ASP A 10 9.796 9.995 8.146 1.00 0.00 H new ATOM 0 HA ASP A 10 10.322 9.532 10.098 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.940 12.002 9.941 1.00 0.00 H new ATOM 0 HB3 ASP A 10 11.952 10.976 11.362 1.00 0.00 H new ATOM 158 N MET A 11 7.999 10.388 10.818 1.00 0.00 N ATOM 159 CA MET A 11 6.793 10.349 11.615 1.00 0.00 C ATOM 160 C MET A 11 6.037 9.128 11.085 1.00 0.00 C ATOM 161 O MET A 11 5.887 8.959 9.874 1.00 0.00 O ATOM 162 CB MET A 11 5.981 11.662 11.455 1.00 0.00 C ATOM 163 CG MET A 11 4.707 11.729 12.323 1.00 0.00 C ATOM 164 SD MET A 11 3.831 13.322 12.240 1.00 0.00 S ATOM 165 CE MET A 11 3.259 13.144 10.525 1.00 0.00 C ATOM 0 H MET A 11 7.817 10.064 9.868 1.00 0.00 H new ATOM 0 HA MET A 11 6.989 10.269 12.684 1.00 0.00 H new ATOM 0 HB2 MET A 11 6.623 12.506 11.707 1.00 0.00 H new ATOM 0 HB3 MET A 11 5.700 11.777 10.408 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.027 10.936 12.012 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.976 11.529 13.360 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.440 13.839 10.341 1.00 0.00 H new ATOM 0 HE2 MET A 11 4.081 13.363 9.843 1.00 0.00 H new ATOM 0 HE3 MET A 11 2.913 12.123 10.361 1.00 0.00 H new ATOM 175 N MET A 12 5.558 8.215 11.948 1.00 0.00 N ATOM 176 CA MET A 12 4.839 7.004 11.593 1.00 0.00 C ATOM 177 C MET A 12 3.479 6.898 12.288 1.00 0.00 C ATOM 178 O MET A 12 2.444 6.767 11.635 1.00 0.00 O ATOM 179 CB MET A 12 5.701 5.723 11.813 1.00 0.00 C ATOM 180 CG MET A 12 6.964 5.646 10.925 1.00 0.00 C ATOM 181 SD MET A 12 7.804 4.038 11.016 1.00 0.00 S ATOM 182 CE MET A 12 9.065 4.469 9.785 1.00 0.00 C ATOM 0 H MET A 12 5.673 8.317 12.956 1.00 0.00 H new ATOM 0 HA MET A 12 4.636 7.076 10.524 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.003 5.678 12.859 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.083 4.846 11.622 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.686 5.845 9.890 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.660 6.430 11.225 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.739 3.624 9.644 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.582 4.710 8.838 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.633 5.332 10.133 1.00 0.00 H new ATOM 192 N GLU A 13 3.444 6.933 13.633 1.00 0.00 N ATOM 193 CA GLU A 13 2.232 6.831 14.445 1.00 0.00 C ATOM 194 C GLU A 13 2.331 7.764 15.645 1.00 0.00 C ATOM 195 O GLU A 13 1.592 8.737 15.789 1.00 0.00 O ATOM 196 CB GLU A 13 1.999 5.337 14.829 1.00 0.00 C ATOM 197 CG GLU A 13 0.707 5.010 15.629 1.00 0.00 C ATOM 198 CD GLU A 13 0.869 4.922 17.140 1.00 0.00 C ATOM 199 OE1 GLU A 13 1.989 5.116 17.676 1.00 0.00 O ATOM 200 OE2 GLU A 13 -0.148 4.629 17.817 1.00 0.00 O ATOM 0 H GLU A 13 4.288 7.036 14.196 1.00 0.00 H new ATOM 0 HA GLU A 13 1.357 7.155 13.882 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.988 4.749 13.912 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.855 5.000 15.414 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.039 5.773 15.406 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.310 4.061 15.269 1.00 0.00 H new ATOM 207 N GLU A 14 3.305 7.441 16.507 1.00 0.00 N ATOM 208 CA GLU A 14 3.778 8.041 17.749 1.00 0.00 C ATOM 209 C GLU A 14 2.800 8.413 18.869 1.00 0.00 C ATOM 210 O GLU A 14 2.813 9.528 19.392 1.00 0.00 O ATOM 211 CB GLU A 14 4.878 9.084 17.467 1.00 0.00 C ATOM 212 CG GLU A 14 6.155 8.440 16.850 1.00 0.00 C ATOM 213 CD GLU A 14 6.010 8.049 15.388 1.00 0.00 C ATOM 214 OE1 GLU A 14 6.056 8.940 14.509 1.00 0.00 O ATOM 215 OE2 GLU A 14 5.800 6.841 15.108 1.00 0.00 O ATOM 0 H GLU A 14 3.866 6.613 16.306 1.00 0.00 H new ATOM 0 HA GLU A 14 4.201 7.179 18.265 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.491 9.843 16.787 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.141 9.592 18.395 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.985 9.140 16.947 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.417 7.553 17.428 1.00 0.00 H new ATOM 222 N ASN A 15 1.939 7.458 19.290 1.00 0.00 N ATOM 223 CA ASN A 15 0.951 7.618 20.365 1.00 0.00 C ATOM 224 C ASN A 15 1.424 8.299 21.696 1.00 0.00 C ATOM 225 O ASN A 15 0.770 9.175 22.263 1.00 0.00 O ATOM 226 CB ASN A 15 0.249 6.271 20.704 1.00 0.00 C ATOM 227 CG ASN A 15 1.213 5.122 21.005 1.00 0.00 C ATOM 228 OD1 ASN A 15 2.005 5.146 21.951 1.00 0.00 O ATOM 229 ND2 ASN A 15 1.158 4.057 20.192 1.00 0.00 N ATOM 0 H ASN A 15 1.918 6.527 18.873 1.00 0.00 H new ATOM 0 HA ASN A 15 0.258 8.333 19.922 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.402 6.420 21.565 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.389 5.986 19.868 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.773 3.260 20.354 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.501 4.044 19.412 1.00 0.00 H new HETATM 236 N NH2 A 16 2.571 7.836 22.232 1.00 0.00 N TER 239 NH2 A 16