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) 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 -14.825 -15.860 9.230 1.00 0.00 N ATOM 71 CA ASN A 5 -15.196 -16.592 7.989 1.00 0.00 C ATOM 72 C ASN A 5 -14.493 -15.936 6.753 1.00 0.00 C ATOM 73 O ASN A 5 -14.814 -14.808 6.359 1.00 0.00 O ATOM 74 CB ASN A 5 -16.746 -16.614 7.909 1.00 0.00 C ATOM 75 CG ASN A 5 -17.313 -17.566 6.852 1.00 0.00 C ATOM 76 OD1 ASN A 5 -17.505 -18.752 7.087 1.00 0.00 O ATOM 77 ND2 ASN A 5 -17.589 -17.094 5.661 1.00 0.00 N ATOM 0 HA ASN A 5 -14.850 -17.626 7.997 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -17.144 -16.895 8.884 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.101 -15.605 7.699 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -17.960 -17.713 4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -17.433 -16.107 5.455 1.00 0.00 H new ATOM 84 N LYS A 6 -13.530 -16.654 6.154 1.00 0.00 N ATOM 85 CA LYS A 6 -12.768 -16.188 4.958 1.00 0.00 C ATOM 86 C LYS A 6 -12.519 -17.430 4.024 1.00 0.00 C ATOM 87 O LYS A 6 -11.798 -18.336 4.463 1.00 0.00 O ATOM 88 CB LYS A 6 -11.407 -15.557 5.390 1.00 0.00 C ATOM 89 CG LYS A 6 -11.431 -14.184 6.111 1.00 0.00 C ATOM 90 CD LYS A 6 -11.607 -12.974 5.164 1.00 0.00 C ATOM 91 CE LYS A 6 -11.524 -11.600 5.863 1.00 0.00 C ATOM 92 NZ LYS A 6 -12.800 -11.264 6.554 1.00 0.00 N ATOM 0 H LYS A 6 -13.248 -17.579 6.478 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.337 -15.425 4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.903 -16.268 6.045 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.790 -15.453 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.242 -14.183 6.839 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.502 -14.063 6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.842 -13.020 4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.572 -13.056 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.708 -11.606 6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.293 -10.829 5.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.712 -10.335 7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.574 -11.235 5.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.007 -11.987 7.272 1.00 0.00 H new ATOM 106 N PRO A 7 -13.037 -17.549 2.762 1.00 0.00 N ATOM 107 CA PRO A 7 -12.803 -18.755 1.917 1.00 0.00 C ATOM 108 C PRO A 7 -11.367 -18.826 1.300 1.00 0.00 C ATOM 109 O PRO A 7 -10.946 -17.948 0.541 1.00 0.00 O ATOM 110 CB PRO A 7 -13.932 -18.651 0.873 1.00 0.00 C ATOM 111 CG PRO A 7 -14.236 -17.156 0.756 1.00 0.00 C ATOM 112 CD PRO A 7 -13.997 -16.599 2.162 1.00 0.00 C ATOM 0 HA PRO A 7 -12.835 -19.686 2.483 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.621 -19.065 -0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.814 -19.208 1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.586 -16.676 0.024 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -15.262 -16.985 0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.590 -15.588 2.128 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -14.923 -16.551 2.735 1.00 0.00 H new ATOM 120 N ARG A 8 -10.627 -19.896 1.637 1.00 0.00 N ATOM 121 CA ARG A 8 -9.248 -20.133 1.130 1.00 0.00 C ATOM 122 C ARG A 8 -9.171 -21.596 0.584 1.00 0.00 C ATOM 123 O ARG A 8 -9.100 -22.558 1.356 1.00 0.00 O ATOM 124 CB ARG A 8 -8.247 -19.817 2.282 1.00 0.00 C ATOM 125 CG ARG A 8 -6.763 -19.719 1.851 1.00 0.00 C ATOM 126 CD ARG A 8 -5.817 -19.423 3.032 1.00 0.00 C ATOM 127 NE ARG A 8 -4.420 -19.321 2.529 1.00 0.00 N ATOM 128 CZ ARG A 8 -3.354 -18.978 3.256 1.00 0.00 C ATOM 129 NH1 ARG A 8 -3.408 -18.673 4.530 1.00 0.00 N ATOM 130 NH2 ARG A 8 -2.192 -18.943 2.668 1.00 0.00 N ATOM 0 H ARG A 8 -10.960 -20.625 2.268 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.981 -19.480 0.299 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.538 -18.875 2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.338 -20.591 3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.464 -20.654 1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.658 -18.935 1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.108 -18.494 3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.890 -20.214 3.779 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.263 -19.531 1.543 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.302 -18.690 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.556 -18.419 5.030 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.114 -19.174 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.360 -18.684 3.198 1.00 0.00 H new ATOM 144 N ARG A 9 -9.201 -21.765 -0.751 1.00 0.00 N ATOM 145 CA ARG A 9 -9.085 -23.102 -1.405 1.00 0.00 C ATOM 146 C ARG A 9 -7.569 -23.464 -1.633 1.00 0.00 C ATOM 147 O ARG A 9 -6.899 -22.696 -2.338 1.00 0.00 O ATOM 148 CB ARG A 9 -9.851 -23.088 -2.764 1.00 0.00 C ATOM 149 CG ARG A 9 -11.402 -22.991 -2.728 1.00 0.00 C ATOM 150 CD ARG A 9 -12.167 -24.301 -2.423 1.00 0.00 C ATOM 151 NE ARG A 9 -12.146 -25.272 -3.564 1.00 0.00 N ATOM 152 CZ ARG A 9 -13.098 -25.398 -4.498 1.00 0.00 C ATOM 153 NH1 ARG A 9 -14.168 -24.640 -4.562 1.00 0.00 N ATOM 154 NH2 ARG A 9 -12.959 -26.325 -5.402 1.00 0.00 N ATOM 0 H ARG A 9 -9.305 -20.993 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.527 -23.859 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.478 -22.247 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.586 -23.996 -3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.681 -22.250 -1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.743 -22.613 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.730 -24.774 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.201 -24.062 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.338 -25.890 -3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.312 -23.902 -3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.855 -24.789 -5.301 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.140 -26.933 -5.387 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.669 -26.443 -6.125 1.00 0.00 H new ATOM 168 N PRO A 10 -6.972 -24.579 -1.111 1.00 0.00 N ATOM 169 CA PRO A 10 -5.545 -24.915 -1.374 1.00 0.00 C ATOM 170 C PRO A 10 -5.283 -25.425 -2.831 1.00 0.00 C ATOM 171 O PRO A 10 -5.861 -26.415 -3.279 1.00 0.00 O ATOM 172 CB PRO A 10 -5.247 -25.953 -0.273 1.00 0.00 C ATOM 173 CG PRO A 10 -6.589 -26.624 0.028 1.00 0.00 C ATOM 174 CD PRO A 10 -7.633 -25.523 -0.183 1.00 0.00 C ATOM 0 HA PRO A 10 -4.879 -24.053 -1.329 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.510 -26.682 -0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.839 -25.475 0.617 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.766 -27.470 -0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.619 -27.008 1.048 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.554 -25.922 -0.608 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.899 -25.039 0.757 1.00 0.00 H new ATOM 182 N TYR A 11 -4.405 -24.734 -3.575 1.00 0.00 N ATOM 183 CA TYR A 11 -4.133 -25.062 -5.013 1.00 0.00 C ATOM 184 C TYR A 11 -3.239 -26.303 -5.326 1.00 0.00 C ATOM 185 O TYR A 11 -3.326 -26.833 -6.436 1.00 0.00 O ATOM 186 CB TYR A 11 -3.571 -23.794 -5.718 1.00 0.00 C ATOM 187 CG TYR A 11 -4.651 -22.799 -6.162 1.00 0.00 C ATOM 188 CD1 TYR A 11 -5.258 -22.947 -7.415 1.00 0.00 C ATOM 189 CD2 TYR A 11 -5.059 -21.760 -5.319 1.00 0.00 C ATOM 190 CE1 TYR A 11 -6.253 -22.063 -7.821 1.00 0.00 C ATOM 191 CE2 TYR A 11 -6.057 -20.880 -5.726 1.00 0.00 C ATOM 192 CZ TYR A 11 -6.652 -21.029 -6.977 1.00 0.00 C ATOM 193 OH TYR A 11 -7.628 -20.158 -7.374 1.00 0.00 O ATOM 0 H TYR A 11 -3.865 -23.945 -3.220 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.102 -25.369 -5.406 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.882 -23.289 -5.041 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.993 -24.101 -6.590 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.953 -23.750 -8.069 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.598 -21.641 -4.350 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.716 -22.178 -8.790 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.371 -20.080 -5.071 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.786 -19.499 -6.666 1.00 0.00 H new ATOM 203 N ILE A 12 -2.393 -26.770 -4.393 1.00 0.00 N ATOM 204 CA ILE A 12 -1.605 -28.033 -4.570 1.00 0.00 C ATOM 205 C ILE A 12 -2.502 -29.340 -4.476 1.00 0.00 C ATOM 206 O ILE A 12 -2.138 -30.341 -5.100 1.00 0.00 O ATOM 207 CB ILE A 12 -0.317 -28.010 -3.653 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.556 -26.709 -3.753 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.626 -29.211 -3.939 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.404 -26.389 -2.507 1.00 0.00 C ATOM 0 H ILE A 12 -2.227 -26.302 -3.502 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.232 -28.079 -5.593 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.740 -28.060 -2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.222 -26.803 -4.611 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.103 -25.863 -3.951 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.497 -29.153 -3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.094 -30.144 -3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.950 -29.180 -4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.969 -25.473 -2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.749 -26.257 -1.645 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.094 -27.211 -2.316 1.00 0.00 H new ATOM 222 N LEU A 13 -3.649 -29.336 -3.751 1.00 0.00 N ATOM 223 CA LEU A 13 -4.669 -30.426 -3.788 1.00 0.00 C ATOM 224 C LEU A 13 -6.099 -29.819 -3.671 1.00 0.00 C ATOM 225 O LEU A 13 -6.461 -29.274 -2.597 1.00 0.00 O ATOM 226 CB LEU A 13 -4.438 -31.476 -2.658 1.00 0.00 C ATOM 227 CG LEU A 13 -3.177 -32.377 -2.736 1.00 0.00 C ATOM 228 CD1 LEU A 13 -2.964 -33.103 -1.397 1.00 0.00 C ATOM 229 CD2 LEU A 13 -3.255 -33.410 -3.875 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.879 -29.914 -4.648 1.00 0.00 O ATOM 0 H LEU A 13 -3.898 -28.575 -3.120 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.569 -30.943 -4.742 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.406 -30.941 -1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.311 -32.128 -2.627 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.332 -31.721 -2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.077 -33.733 -1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.831 -32.369 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.833 -33.722 -1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.347 -34.013 -3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.119 -34.057 -3.721 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.355 -32.893 -4.829 1.00 0.00 H new