USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 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+ -145:sc= 1 (180deg=-2.21!) USER MOD Single : A 5 GLN : amide:sc= 1.15 K(o=1.1,f=-5.3!) USER MOD Single : A 8 TYR OH : rot 117:sc= 1.23 USER MOD Single : A 11 MET CE :methyl -177:sc= 0 (180deg=-0.0111) USER MOD Single : A 12 MET CE :methyl 163:sc= -0.541 (180deg=-2.08) USER MOD Single : A 15 ASN : amide:sc= -0.0467 X(o=-0.047,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 24.442 13.365 -12.848 1.00 0.00 N ATOM 2 CA MET A 1 25.172 14.610 -13.181 1.00 0.00 C ATOM 3 C MET A 1 25.761 15.338 -11.979 1.00 0.00 C ATOM 4 O MET A 1 26.978 15.422 -11.873 1.00 0.00 O ATOM 5 CB MET A 1 24.223 15.530 -14.012 1.00 0.00 C ATOM 6 CG MET A 1 24.836 16.872 -14.477 1.00 0.00 C ATOM 7 SD MET A 1 23.726 17.820 -15.553 1.00 0.00 S ATOM 8 CE MET A 1 24.777 19.300 -15.520 1.00 0.00 C ATOM 0 H1 MET A 1 24.586 12.665 -13.604 1.00 0.00 H new ATOM 0 H2 MET A 1 24.799 12.983 -11.949 1.00 0.00 H new ATOM 0 H3 MET A 1 23.427 13.572 -12.757 1.00 0.00 H new ATOM 0 HA MET A 1 26.046 14.333 -13.770 1.00 0.00 H new ATOM 0 HB2 MET A 1 23.889 14.979 -14.891 1.00 0.00 H new ATOM 0 HB3 MET A 1 23.337 15.743 -13.414 1.00 0.00 H new ATOM 0 HG2 MET A 1 25.087 17.473 -13.603 1.00 0.00 H new ATOM 0 HG3 MET A 1 25.768 16.676 -15.007 1.00 0.00 H new ATOM 0 HE1 MET A 1 24.321 20.084 -16.125 1.00 0.00 H new ATOM 0 HE2 MET A 1 24.881 19.649 -14.493 1.00 0.00 H new ATOM 0 HE3 MET A 1 25.761 19.057 -15.922 1.00 0.00 H new ATOM 20 N GLU A 2 24.932 15.876 -11.054 1.00 0.00 N ATOM 21 CA GLU A 2 25.396 16.607 -9.873 1.00 0.00 C ATOM 22 C GLU A 2 24.405 16.411 -8.721 1.00 0.00 C ATOM 23 O GLU A 2 23.860 17.342 -8.137 1.00 0.00 O ATOM 24 CB GLU A 2 25.605 18.109 -10.215 1.00 0.00 C ATOM 25 CG GLU A 2 26.517 18.878 -9.224 1.00 0.00 C ATOM 26 CD GLU A 2 26.578 20.364 -9.559 1.00 0.00 C ATOM 27 OE1 GLU A 2 26.869 20.698 -10.734 1.00 0.00 O ATOM 28 OE2 GLU A 2 26.321 21.176 -8.632 1.00 0.00 O ATOM 0 H GLU A 2 23.916 15.809 -11.116 1.00 0.00 H new ATOM 0 HA GLU A 2 26.361 16.213 -9.554 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.033 18.184 -11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.632 18.599 -10.247 1.00 0.00 H new ATOM 0 HG2 GLU A 2 26.143 18.748 -8.208 1.00 0.00 H new ATOM 0 HG3 GLU A 2 27.522 18.456 -9.251 1.00 0.00 H new ATOM 35 N GLU A 3 24.124 15.135 -8.386 1.00 0.00 N ATOM 36 CA GLU A 3 23.195 14.687 -7.355 1.00 0.00 C ATOM 37 C GLU A 3 23.798 14.655 -5.934 1.00 0.00 C ATOM 38 O GLU A 3 24.726 13.905 -5.629 1.00 0.00 O ATOM 39 CB GLU A 3 22.628 13.293 -7.762 1.00 0.00 C ATOM 40 CG GLU A 3 21.903 13.250 -9.146 1.00 0.00 C ATOM 41 CD GLU A 3 22.808 13.367 -10.350 1.00 0.00 C ATOM 42 OE1 GLU A 3 23.899 12.734 -10.385 1.00 0.00 O ATOM 43 OE2 GLU A 3 22.498 14.109 -11.325 1.00 0.00 O ATOM 0 H GLU A 3 24.571 14.352 -8.862 1.00 0.00 H new ATOM 0 HA GLU A 3 22.392 15.422 -7.297 1.00 0.00 H new ATOM 0 HB2 GLU A 3 23.448 12.575 -7.776 1.00 0.00 H new ATOM 0 HB3 GLU A 3 21.929 12.964 -6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 3 21.348 12.315 -9.218 1.00 0.00 H new ATOM 0 HG3 GLU A 3 21.172 14.058 -9.181 1.00 0.00 H new ATOM 50 N LEU A 4 23.247 15.484 -5.029 1.00 0.00 N ATOM 51 CA LEU A 4 23.581 15.669 -3.648 1.00 0.00 C ATOM 52 C LEU A 4 22.502 16.590 -3.105 1.00 0.00 C ATOM 53 O LEU A 4 21.708 16.202 -2.252 1.00 0.00 O ATOM 54 CB LEU A 4 25.014 16.254 -3.432 1.00 0.00 C ATOM 55 CG LEU A 4 25.459 16.459 -1.963 1.00 0.00 C ATOM 56 CD1 LEU A 4 24.887 17.714 -1.290 1.00 0.00 C ATOM 57 CD2 LEU A 4 25.085 15.241 -1.127 1.00 0.00 C ATOM 0 H LEU A 4 22.477 16.095 -5.300 1.00 0.00 H new ATOM 0 HA LEU A 4 23.611 14.714 -3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 4 25.731 15.591 -3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 4 25.072 17.215 -3.944 1.00 0.00 H new ATOM 0 HG LEU A 4 26.540 16.595 -2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 4 25.252 17.776 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 4 25.204 18.599 -1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 4 23.798 17.660 -1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 4 25.403 15.396 -0.096 1.00 0.00 H new ATOM 0 HD22 LEU A 4 24.005 15.097 -1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 4 25.580 14.357 -1.530 1.00 0.00 H new ATOM 69 N GLN A 5 22.472 17.858 -3.601 1.00 0.00 N ATOM 70 CA GLN A 5 21.590 18.996 -3.289 1.00 0.00 C ATOM 71 C GLN A 5 20.058 18.858 -3.406 1.00 0.00 C ATOM 72 O GLN A 5 19.316 19.822 -3.226 1.00 0.00 O ATOM 73 CB GLN A 5 22.073 20.249 -4.077 1.00 0.00 C ATOM 74 CG GLN A 5 22.232 20.018 -5.606 1.00 0.00 C ATOM 75 CD GLN A 5 23.709 19.859 -5.985 1.00 0.00 C ATOM 76 OE1 GLN A 5 24.472 19.243 -5.239 1.00 0.00 O ATOM 77 NE2 GLN A 5 24.110 20.472 -7.112 1.00 0.00 N ATOM 0 H GLN A 5 23.150 18.129 -4.313 1.00 0.00 H new ATOM 0 HA GLN A 5 21.705 19.074 -2.208 1.00 0.00 H new ATOM 0 HB2 GLN A 5 21.364 21.061 -3.915 1.00 0.00 H new ATOM 0 HB3 GLN A 5 23.030 20.575 -3.669 1.00 0.00 H new ATOM 0 HG2 GLN A 5 21.678 19.127 -5.903 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.801 20.858 -6.151 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.433 20.968 -7.692 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.092 20.441 -7.388 1.00 0.00 H new ATOM 86 N ASP A 6 19.579 17.638 -3.695 1.00 0.00 N ATOM 87 CA ASP A 6 18.229 17.138 -3.859 1.00 0.00 C ATOM 88 C ASP A 6 17.594 16.845 -2.474 1.00 0.00 C ATOM 89 O ASP A 6 18.020 17.382 -1.448 1.00 0.00 O ATOM 90 CB ASP A 6 18.337 15.833 -4.712 1.00 0.00 C ATOM 91 CG ASP A 6 19.289 16.006 -5.889 1.00 0.00 C ATOM 92 OD1 ASP A 6 20.522 15.879 -5.654 1.00 0.00 O ATOM 93 OD2 ASP A 6 18.817 16.256 -7.019 1.00 0.00 O ATOM 0 H ASP A 6 20.242 16.876 -3.838 1.00 0.00 H new ATOM 0 HA ASP A 6 17.591 17.870 -4.355 1.00 0.00 H new ATOM 0 HB2 ASP A 6 18.683 15.014 -4.082 1.00 0.00 H new ATOM 0 HB3 ASP A 6 17.349 15.556 -5.081 1.00 0.00 H new ATOM 98 N ASP A 7 16.558 15.982 -2.362 1.00 0.00 N ATOM 99 CA ASP A 7 15.828 15.581 -1.145 1.00 0.00 C ATOM 100 C ASP A 7 16.617 14.836 -0.016 1.00 0.00 C ATOM 101 O ASP A 7 16.218 13.797 0.504 1.00 0.00 O ATOM 102 CB ASP A 7 14.599 14.729 -1.579 1.00 0.00 C ATOM 103 CG ASP A 7 13.906 15.361 -2.770 1.00 0.00 C ATOM 104 OD1 ASP A 7 14.411 15.131 -3.901 1.00 0.00 O ATOM 105 OD2 ASP A 7 12.911 16.092 -2.565 1.00 0.00 O ATOM 0 H ASP A 7 16.184 15.513 -3.187 1.00 0.00 H new ATOM 0 HA ASP A 7 15.565 16.523 -0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 7 14.921 13.719 -1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 7 13.899 14.641 -0.748 1.00 0.00 H new ATOM 110 N TYR A 8 17.795 15.373 0.381 1.00 0.00 N ATOM 111 CA TYR A 8 18.709 14.848 1.398 1.00 0.00 C ATOM 112 C TYR A 8 18.639 15.539 2.778 1.00 0.00 C ATOM 113 O TYR A 8 18.411 14.931 3.815 1.00 0.00 O ATOM 114 CB TYR A 8 20.167 14.687 0.796 1.00 0.00 C ATOM 115 CG TYR A 8 21.109 15.814 1.121 1.00 0.00 C ATOM 116 CD1 TYR A 8 21.029 17.040 0.455 1.00 0.00 C ATOM 117 CD2 TYR A 8 22.052 15.658 2.144 1.00 0.00 C ATOM 118 CE1 TYR A 8 21.873 18.089 0.812 1.00 0.00 C ATOM 119 CE2 TYR A 8 22.896 16.708 2.499 1.00 0.00 C ATOM 120 CZ TYR A 8 22.809 17.932 1.833 1.00 0.00 C ATOM 121 OH TYR A 8 23.592 19.031 2.220 1.00 0.00 O ATOM 0 H TYR A 8 18.145 16.238 -0.032 1.00 0.00 H new ATOM 0 HA TYR A 8 18.354 13.850 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 8 20.596 13.755 1.164 1.00 0.00 H new ATOM 0 HB3 TYR A 8 20.090 14.597 -0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 8 20.310 17.175 -0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 8 22.126 14.714 2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 8 21.802 19.033 0.293 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.619 16.575 3.291 1.00 0.00 H new ATOM 0 HH TYR A 8 23.400 19.257 3.154 1.00 0.00 H new ATOM 131 N GLU A 9 18.910 16.858 2.756 1.00 0.00 N ATOM 132 CA GLU A 9 19.009 17.891 3.788 1.00 0.00 C ATOM 133 C GLU A 9 19.621 17.573 5.157 1.00 0.00 C ATOM 134 O GLU A 9 18.971 17.475 6.195 1.00 0.00 O ATOM 135 CB GLU A 9 17.838 18.857 3.734 1.00 0.00 C ATOM 136 CG GLU A 9 17.887 19.639 2.398 1.00 0.00 C ATOM 137 CD GLU A 9 16.790 20.688 2.362 1.00 0.00 C ATOM 138 OE1 GLU A 9 15.606 20.284 2.249 1.00 0.00 O ATOM 139 OE2 GLU A 9 17.135 21.891 2.477 1.00 0.00 O ATOM 0 H GLU A 9 19.095 17.287 1.849 1.00 0.00 H new ATOM 0 HA GLU A 9 19.893 18.449 3.481 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.897 18.313 3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 9 17.881 19.548 4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.860 20.116 2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.769 18.951 1.561 1.00 0.00 H new ATOM 146 N ASP A 10 20.962 17.415 5.109 1.00 0.00 N ATOM 147 CA ASP A 10 21.940 17.118 6.147 1.00 0.00 C ATOM 148 C ASP A 10 21.825 15.805 6.930 1.00 0.00 C ATOM 149 O ASP A 10 22.261 15.666 8.067 1.00 0.00 O ATOM 150 CB ASP A 10 22.395 18.391 6.882 1.00 0.00 C ATOM 151 CG ASP A 10 23.022 19.368 5.895 1.00 0.00 C ATOM 152 OD1 ASP A 10 23.455 18.917 4.796 1.00 0.00 O ATOM 153 OD2 ASP A 10 23.076 20.575 6.220 1.00 0.00 O ATOM 0 H ASP A 10 21.435 17.509 4.210 1.00 0.00 H new ATOM 0 HA ASP A 10 22.823 16.776 5.607 1.00 0.00 H new ATOM 0 HB2 ASP A 10 21.544 18.858 7.378 1.00 0.00 H new ATOM 0 HB3 ASP A 10 23.115 18.134 7.659 1.00 0.00 H new ATOM 158 N MET A 11 21.253 14.796 6.232 1.00 0.00 N ATOM 159 CA MET A 11 21.038 13.410 6.642 1.00 0.00 C ATOM 160 C MET A 11 21.956 12.606 5.715 1.00 0.00 C ATOM 161 O MET A 11 21.676 12.459 4.522 1.00 0.00 O ATOM 162 CB MET A 11 19.550 12.985 6.491 1.00 0.00 C ATOM 163 CG MET A 11 18.579 13.912 7.249 1.00 0.00 C ATOM 164 SD MET A 11 16.837 13.409 7.131 1.00 0.00 S ATOM 165 CE MET A 11 16.225 15.108 7.322 1.00 0.00 C ATOM 0 H MET A 11 20.904 14.957 5.287 1.00 0.00 H new ATOM 0 HA MET A 11 21.264 13.249 7.696 1.00 0.00 H new ATOM 0 HB2 MET A 11 19.286 12.977 5.434 1.00 0.00 H new ATOM 0 HB3 MET A 11 19.430 11.965 6.857 1.00 0.00 H new ATOM 0 HG2 MET A 11 18.868 13.943 8.300 1.00 0.00 H new ATOM 0 HG3 MET A 11 18.682 14.925 6.860 1.00 0.00 H new ATOM 0 HE1 MET A 11 15.135 15.102 7.341 1.00 0.00 H new ATOM 0 HE2 MET A 11 16.602 15.528 8.255 1.00 0.00 H new ATOM 0 HE3 MET A 11 16.570 15.715 6.485 1.00 0.00 H new ATOM 175 N MET A 12 23.099 12.099 6.225 1.00 0.00 N ATOM 176 CA MET A 12 24.119 11.351 5.500 1.00 0.00 C ATOM 177 C MET A 12 24.839 10.359 6.429 1.00 0.00 C ATOM 178 O MET A 12 26.057 10.167 6.373 1.00 0.00 O ATOM 179 CB MET A 12 25.148 12.326 4.814 1.00 0.00 C ATOM 180 CG MET A 12 24.661 12.989 3.502 1.00 0.00 C ATOM 181 SD MET A 12 24.701 11.872 2.072 1.00 0.00 S ATOM 182 CE MET A 12 23.741 13.020 1.052 1.00 0.00 C ATOM 0 H MET A 12 23.337 12.214 7.210 1.00 0.00 H new ATOM 0 HA MET A 12 23.623 10.778 4.717 1.00 0.00 H new ATOM 0 HB2 MET A 12 25.407 13.112 5.524 1.00 0.00 H new ATOM 0 HB3 MET A 12 26.063 11.772 4.604 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.642 13.351 3.643 1.00 0.00 H new ATOM 0 HG3 MET A 12 25.282 13.860 3.291 1.00 0.00 H new ATOM 0 HE1 MET A 12 23.846 12.749 0.002 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.690 12.968 1.337 1.00 0.00 H new ATOM 0 HE3 MET A 12 24.108 14.035 1.203 1.00 0.00 H new ATOM 192 N GLU A 13 24.092 9.703 7.342 1.00 0.00 N ATOM 193 CA GLU A 13 24.488 8.737 8.375 1.00 0.00 C ATOM 194 C GLU A 13 25.081 7.383 7.921 1.00 0.00 C ATOM 195 O GLU A 13 24.531 6.303 8.139 1.00 0.00 O ATOM 196 CB GLU A 13 23.297 8.510 9.362 1.00 0.00 C ATOM 197 CG GLU A 13 22.801 9.786 10.110 1.00 0.00 C ATOM 198 CD GLU A 13 22.242 10.843 9.168 1.00 0.00 C ATOM 199 OE1 GLU A 13 21.303 10.502 8.407 1.00 0.00 O ATOM 200 OE2 GLU A 13 22.841 11.942 9.079 1.00 0.00 O ATOM 0 H GLU A 13 23.084 9.859 7.372 1.00 0.00 H new ATOM 0 HA GLU A 13 25.341 9.215 8.856 1.00 0.00 H new ATOM 0 HB2 GLU A 13 22.461 8.087 8.806 1.00 0.00 H new ATOM 0 HB3 GLU A 13 23.596 7.768 10.102 1.00 0.00 H new ATOM 0 HG2 GLU A 13 22.032 9.504 10.829 1.00 0.00 H new ATOM 0 HG3 GLU A 13 23.628 10.213 10.678 1.00 0.00 H new ATOM 207 N GLU A 14 26.265 7.426 7.269 1.00 0.00 N ATOM 208 CA GLU A 14 27.018 6.285 6.753 1.00 0.00 C ATOM 209 C GLU A 14 27.805 5.467 7.787 1.00 0.00 C ATOM 210 O GLU A 14 28.410 5.963 8.736 1.00 0.00 O ATOM 211 CB GLU A 14 27.811 6.646 5.478 1.00 0.00 C ATOM 212 CG GLU A 14 27.320 5.839 4.241 1.00 0.00 C ATOM 213 CD GLU A 14 27.667 4.358 4.312 1.00 0.00 C ATOM 214 OE1 GLU A 14 26.982 3.616 5.070 1.00 0.00 O ATOM 215 OE2 GLU A 14 28.663 3.948 3.678 1.00 0.00 O ATOM 0 H GLU A 14 26.737 8.311 7.084 1.00 0.00 H new ATOM 0 HA GLU A 14 26.256 5.566 6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 14 27.711 7.713 5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 14 28.871 6.450 5.642 1.00 0.00 H new ATOM 0 HG2 GLU A 14 26.239 5.948 4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 14 27.760 6.265 3.340 1.00 0.00 H new ATOM 222 N ASN A 15 27.782 4.150 7.566 1.00 0.00 N ATOM 223 CA ASN A 15 28.410 3.086 8.321 1.00 0.00 C ATOM 224 C ASN A 15 29.540 2.442 7.454 1.00 0.00 C ATOM 225 O ASN A 15 30.572 2.003 7.968 1.00 0.00 O ATOM 226 CB ASN A 15 27.369 1.992 8.689 1.00 0.00 C ATOM 227 CG ASN A 15 26.378 2.450 9.753 1.00 0.00 C ATOM 228 OD1 ASN A 15 26.380 1.940 10.873 1.00 0.00 O ATOM 229 ND2 ASN A 15 25.473 3.394 9.424 1.00 0.00 N ATOM 0 H ASN A 15 27.267 3.774 6.769 1.00 0.00 H new ATOM 0 HA ASN A 15 28.826 3.502 9.238 1.00 0.00 H new ATOM 0 HB2 ASN A 15 26.823 1.701 7.792 1.00 0.00 H new ATOM 0 HB3 ASN A 15 27.892 1.105 9.045 1.00 0.00 H new ATOM 0 HD21 ASN A 15 24.778 3.694 10.107 1.00 0.00 H new ATOM 0 HD22 ASN A 15 25.484 3.808 8.492 1.00 0.00 H new HETATM 236 N NH2 A 16 29.333 2.363 6.120 1.00 0.00 N TER 239 NH2 A 16