USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 5 ASN : amide:sc= 0 X(o=0,f=0.016) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N ASN A 5 -16.611 -12.841 5.186 1.00 0.00 N ATOM 71 CA ASN A 5 -16.165 -14.248 4.991 1.00 0.00 C ATOM 72 C ASN A 5 -15.725 -14.551 3.517 1.00 0.00 C ATOM 73 O ASN A 5 -16.459 -14.299 2.558 1.00 0.00 O ATOM 74 CB ASN A 5 -17.244 -15.221 5.549 1.00 0.00 C ATOM 75 CG ASN A 5 -18.652 -15.246 4.925 1.00 0.00 C ATOM 76 OD1 ASN A 5 -19.033 -14.466 4.060 1.00 0.00 O ATOM 77 ND2 ASN A 5 -19.495 -16.144 5.373 1.00 0.00 N ATOM 0 HA ASN A 5 -15.254 -14.410 5.567 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -16.839 -16.230 5.477 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.363 -15.000 6.610 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -20.444 -16.182 5.002 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -19.202 -16.804 6.093 1.00 0.00 H new ATOM 84 N LYS A 6 -14.510 -15.100 3.345 1.00 0.00 N ATOM 85 CA LYS A 6 -13.956 -15.470 2.010 1.00 0.00 C ATOM 86 C LYS A 6 -13.258 -16.872 2.139 1.00 0.00 C ATOM 87 O LYS A 6 -12.248 -16.941 2.853 1.00 0.00 O ATOM 88 CB LYS A 6 -12.955 -14.386 1.505 1.00 0.00 C ATOM 89 CG LYS A 6 -13.586 -13.037 1.074 1.00 0.00 C ATOM 90 CD LYS A 6 -12.570 -11.959 0.629 1.00 0.00 C ATOM 91 CE LYS A 6 -12.057 -12.123 -0.815 1.00 0.00 C ATOM 92 NZ LYS A 6 -11.123 -11.009 -1.140 1.00 0.00 N ATOM 0 H LYS A 6 -13.878 -15.303 4.119 1.00 0.00 H new ATOM 0 HA LYS A 6 -14.760 -15.527 1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.230 -14.191 2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.402 -14.794 0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.280 -13.222 0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.171 -12.644 1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.034 -10.978 0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.718 -11.978 1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.549 -13.081 -0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.895 -12.124 -1.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.777 -11.119 -2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.622 -10.101 -1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.318 -11.028 -0.482 1.00 0.00 H new ATOM 106 N PRO A 7 -13.695 -18.000 1.493 1.00 0.00 N ATOM 107 CA PRO A 7 -13.014 -19.320 1.638 1.00 0.00 C ATOM 108 C PRO A 7 -11.560 -19.408 1.070 1.00 0.00 C ATOM 109 O PRO A 7 -11.282 -18.959 -0.048 1.00 0.00 O ATOM 110 CB PRO A 7 -13.974 -20.290 0.917 1.00 0.00 C ATOM 111 CG PRO A 7 -15.329 -19.582 0.905 1.00 0.00 C ATOM 112 CD PRO A 7 -14.977 -18.101 0.765 1.00 0.00 C ATOM 0 HA PRO A 7 -12.846 -19.547 2.691 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.632 -20.502 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.034 -21.245 1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -15.950 -19.924 0.077 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -15.887 -19.774 1.822 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -14.874 -17.807 -0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -15.742 -17.460 1.203 1.00 0.00 H new ATOM 120 N ARG A 8 -10.645 -20.028 1.834 1.00 0.00 N ATOM 121 CA ARG A 8 -9.249 -20.281 1.375 1.00 0.00 C ATOM 122 C ARG A 8 -9.169 -21.674 0.668 1.00 0.00 C ATOM 123 O ARG A 8 -9.074 -22.714 1.327 1.00 0.00 O ATOM 124 CB ARG A 8 -8.265 -20.158 2.577 1.00 0.00 C ATOM 125 CG ARG A 8 -8.049 -18.718 3.119 1.00 0.00 C ATOM 126 CD ARG A 8 -7.096 -18.606 4.329 1.00 0.00 C ATOM 127 NE ARG A 8 -5.666 -18.725 3.922 1.00 0.00 N ATOM 128 CZ ARG A 8 -4.616 -18.583 4.735 1.00 0.00 C ATOM 129 NH1 ARG A 8 -4.718 -18.339 6.019 1.00 0.00 N ATOM 130 NH2 ARG A 8 -3.421 -18.691 4.228 1.00 0.00 N ATOM 0 H ARG A 8 -10.838 -20.368 2.776 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.953 -19.531 0.642 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.633 -20.783 3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.299 -20.563 2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.659 -18.098 2.312 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.017 -18.304 3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.253 -17.650 4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.334 -19.386 5.052 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.474 -18.932 2.942 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.638 -18.247 6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.877 -18.241 6.588 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.305 -18.880 3.232 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.602 -18.587 4.827 1.00 0.00 H new ATOM 144 N ARG A 9 -9.216 -21.688 -0.679 1.00 0.00 N ATOM 145 CA ARG A 9 -9.102 -22.941 -1.481 1.00 0.00 C ATOM 146 C ARG A 9 -7.596 -23.335 -1.734 1.00 0.00 C ATOM 147 O ARG A 9 -6.897 -22.543 -2.380 1.00 0.00 O ATOM 148 CB ARG A 9 -9.976 -22.829 -2.771 1.00 0.00 C ATOM 149 CG ARG A 9 -9.569 -21.803 -3.870 1.00 0.00 C ATOM 150 CD ARG A 9 -10.457 -21.807 -5.134 1.00 0.00 C ATOM 151 NE ARG A 9 -11.747 -21.094 -4.911 1.00 0.00 N ATOM 152 CZ ARG A 9 -12.732 -20.981 -5.806 1.00 0.00 C ATOM 153 NH1 ARG A 9 -12.700 -21.527 -6.998 1.00 0.00 N ATOM 154 NH2 ARG A 9 -13.786 -20.289 -5.482 1.00 0.00 N ATOM 0 H ARG A 9 -9.332 -20.847 -1.244 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.506 -23.779 -0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.006 -23.815 -3.235 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.994 -22.592 -2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.587 -20.803 -3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.540 -22.003 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.919 -21.335 -5.957 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.658 -22.836 -5.433 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.889 -20.657 -4.001 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.890 -22.075 -7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.486 -21.404 -7.637 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.845 -19.849 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.553 -20.187 -6.147 1.00 0.00 H new ATOM 168 N PRO A 10 -7.029 -24.494 -1.272 1.00 0.00 N ATOM 169 CA PRO A 10 -5.600 -24.838 -1.519 1.00 0.00 C ATOM 170 C PRO A 10 -5.314 -25.309 -2.983 1.00 0.00 C ATOM 171 O PRO A 10 -5.981 -26.199 -3.514 1.00 0.00 O ATOM 172 CB PRO A 10 -5.333 -25.916 -0.450 1.00 0.00 C ATOM 173 CG PRO A 10 -6.685 -26.587 -0.205 1.00 0.00 C ATOM 174 CD PRO A 10 -7.721 -25.479 -0.412 1.00 0.00 C ATOM 0 HA PRO A 10 -4.930 -23.982 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.593 -26.638 -0.796 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.942 -25.473 0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.847 -27.413 -0.898 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.744 -26.999 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.623 -25.861 -0.890 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.026 -25.036 0.536 1.00 0.00 H new ATOM 182 N TYR A 11 -4.313 -24.697 -3.640 1.00 0.00 N ATOM 183 CA TYR A 11 -3.989 -25.003 -5.067 1.00 0.00 C ATOM 184 C TYR A 11 -3.255 -26.366 -5.330 1.00 0.00 C ATOM 185 O TYR A 11 -3.560 -27.019 -6.330 1.00 0.00 O ATOM 186 CB TYR A 11 -3.245 -23.770 -5.659 1.00 0.00 C ATOM 187 CG TYR A 11 -3.149 -23.753 -7.197 1.00 0.00 C ATOM 188 CD1 TYR A 11 -2.062 -24.354 -7.843 1.00 0.00 C ATOM 189 CD2 TYR A 11 -4.163 -23.168 -7.963 1.00 0.00 C ATOM 190 CE1 TYR A 11 -1.995 -24.374 -9.234 1.00 0.00 C ATOM 191 CE2 TYR A 11 -4.090 -23.183 -9.355 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.007 -23.787 -9.989 1.00 0.00 C ATOM 193 OH TYR A 11 -2.946 -23.804 -11.355 1.00 0.00 O ATOM 0 H TYR A 11 -3.711 -23.990 -3.219 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.930 -25.169 -5.592 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.754 -22.864 -5.330 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.237 -23.738 -5.245 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.272 -24.804 -7.260 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.006 -22.703 -7.474 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.158 -24.845 -9.727 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.873 -22.726 -9.942 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.733 -23.351 -11.723 1.00 0.00 H new ATOM 203 N ILE A 12 -2.294 -26.793 -4.486 1.00 0.00 N ATOM 204 CA ILE A 12 -1.600 -28.118 -4.651 1.00 0.00 C ATOM 205 C ILE A 12 -2.432 -29.418 -4.325 1.00 0.00 C ATOM 206 O ILE A 12 -1.988 -30.502 -4.715 1.00 0.00 O ATOM 207 CB ILE A 12 -0.186 -28.141 -3.960 1.00 0.00 C ATOM 208 CG1 ILE A 12 -0.199 -27.936 -2.415 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.825 -27.185 -4.644 1.00 0.00 C ATOM 210 CD1 ILE A 12 0.994 -28.572 -1.677 1.00 0.00 C ATOM 0 H ILE A 12 -1.971 -26.254 -3.683 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.471 -28.178 -5.732 1.00 0.00 H new ATOM 0 HB ILE A 12 0.156 -29.165 -4.109 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.213 -26.867 -2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.123 -28.353 -2.013 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.784 -27.240 -4.128 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.956 -27.479 -5.685 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.447 -26.164 -4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.904 -28.381 -0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.000 -29.648 -1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.923 -28.138 -2.046 1.00 0.00 H new ATOM 222 N LEU A 13 -3.589 -29.335 -3.637 1.00 0.00 N ATOM 223 CA LEU A 13 -4.484 -30.499 -3.391 1.00 0.00 C ATOM 224 C LEU A 13 -5.969 -30.040 -3.491 1.00 0.00 C ATOM 225 O LEU A 13 -6.440 -29.258 -2.629 1.00 0.00 O ATOM 226 CB LEU A 13 -4.133 -31.142 -2.016 1.00 0.00 C ATOM 227 CG LEU A 13 -4.814 -32.503 -1.708 1.00 0.00 C ATOM 228 CD1 LEU A 13 -4.170 -33.666 -2.486 1.00 0.00 C ATOM 229 CD2 LEU A 13 -4.761 -32.806 -0.202 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.676 -30.484 -4.427 1.00 0.00 O ATOM 0 H LEU A 13 -3.934 -28.464 -3.234 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.337 -31.269 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.053 -31.279 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.401 -30.438 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.852 -32.415 -2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.680 -34.597 -2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.256 -33.480 -3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.117 -33.746 -2.215 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.243 -33.764 -0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.722 -32.850 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.280 -32.020 0.346 1.00 0.00 H new