USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 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 ----------------------------------------------------------------- HETATM 1 N PCA A 1 -23.483 -3.830 9.001 1.00 0.00 N HETATM 2 CA PCA A 1 -22.014 -3.846 9.095 1.00 0.00 C HETATM 3 CB PCA A 1 -21.802 -4.514 10.473 1.00 0.00 C HETATM 4 CG PCA A 1 -23.114 -5.252 10.788 1.00 0.00 C HETATM 5 CD PCA A 1 -24.112 -4.572 9.879 1.00 0.00 C HETATM 6 OE PCA A 1 -25.330 -4.695 9.932 1.00 0.00 O HETATM 7 C PCA A 1 -21.326 -4.585 7.904 1.00 0.00 C HETATM 8 O PCA A 1 -21.544 -5.780 7.679 1.00 0.00 O HETATM 0 H2 PCA A 1 -23.878 -3.326 9.820 1.00 0.00 H new HETATM 0 HA PCA A 1 -21.552 -2.862 9.024 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -20.961 -5.206 10.446 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -21.579 -3.770 11.238 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -23.038 -6.319 10.578 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -23.391 -5.153 11.838 1.00 0.00 H new ATOM 15 N LEU A 2 -20.471 -3.866 7.156 1.00 0.00 N ATOM 16 CA LEU A 2 -19.720 -4.443 6.007 1.00 0.00 C ATOM 17 C LEU A 2 -18.338 -4.985 6.498 1.00 0.00 C ATOM 18 O LEU A 2 -17.518 -4.231 7.034 1.00 0.00 O ATOM 19 CB LEU A 2 -19.542 -3.383 4.877 1.00 0.00 C ATOM 20 CG LEU A 2 -20.789 -3.019 4.018 1.00 0.00 C ATOM 21 CD1 LEU A 2 -21.750 -2.035 4.712 1.00 0.00 C ATOM 22 CD2 LEU A 2 -20.355 -2.399 2.677 1.00 0.00 C ATOM 0 H LEU A 2 -20.276 -2.878 7.321 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.289 -5.274 5.591 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -19.171 -2.466 5.334 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.764 -3.740 4.203 1.00 0.00 H new ATOM 0 HG LEU A 2 -21.322 -3.957 3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -22.595 -1.827 4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -22.112 -2.475 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -21.224 -1.106 4.931 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -21.238 -2.150 2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -19.777 -1.494 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -19.742 -3.113 2.127 1.00 0.00 H new ATOM 34 N TYR A 3 -18.084 -6.289 6.302 1.00 0.00 N ATOM 35 CA TYR A 3 -16.805 -6.947 6.698 1.00 0.00 C ATOM 36 C TYR A 3 -16.235 -7.806 5.523 1.00 0.00 C ATOM 37 O TYR A 3 -16.968 -8.566 4.879 1.00 0.00 O ATOM 38 CB TYR A 3 -16.979 -7.742 8.030 1.00 0.00 C ATOM 39 CG TYR A 3 -17.937 -8.952 8.043 1.00 0.00 C ATOM 40 CD1 TYR A 3 -17.465 -10.232 7.725 1.00 0.00 C ATOM 41 CD2 TYR A 3 -19.287 -8.781 8.369 1.00 0.00 C ATOM 42 CE1 TYR A 3 -18.334 -11.321 7.722 1.00 0.00 C ATOM 43 CE2 TYR A 3 -20.154 -9.872 8.368 1.00 0.00 C ATOM 44 CZ TYR A 3 -19.677 -11.140 8.044 1.00 0.00 C ATOM 45 OH TYR A 3 -20.536 -12.205 8.040 1.00 0.00 O ATOM 0 H TYR A 3 -18.751 -6.925 5.866 1.00 0.00 H new ATOM 0 HA TYR A 3 -16.056 -6.181 6.901 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -15.994 -8.095 8.337 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -17.319 -7.041 8.793 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -16.423 -10.375 7.481 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -19.659 -7.799 8.623 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -17.967 -12.305 7.470 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -21.196 -9.734 8.618 1.00 0.00 H new ATOM 0 HH TYR A 3 -21.434 -11.902 8.289 1.00 0.00 H new ATOM 55 N GLU A 4 -14.921 -7.702 5.257 1.00 0.00 N ATOM 56 CA GLU A 4 -14.254 -8.492 4.186 1.00 0.00 C ATOM 57 C GLU A 4 -13.877 -9.946 4.631 1.00 0.00 C ATOM 58 O GLU A 4 -13.266 -10.166 5.681 1.00 0.00 O ATOM 59 CB GLU A 4 -13.066 -7.698 3.578 1.00 0.00 C ATOM 60 CG GLU A 4 -11.853 -7.359 4.485 1.00 0.00 C ATOM 61 CD GLU A 4 -10.721 -6.677 3.731 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.918 -7.384 3.082 1.00 0.00 O ATOM 63 OE2 GLU A 4 -10.633 -5.433 3.786 1.00 0.00 O ATOM 0 H GLU A 4 -14.292 -7.080 5.765 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.981 -8.641 3.388 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.692 -8.264 2.725 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.461 -6.759 3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.183 -6.712 5.297 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.479 -8.276 4.940 1.00 0.00 H new ATOM 70 N ASN A 5 -14.253 -10.937 3.803 1.00 0.00 N ATOM 71 CA ASN A 5 -13.945 -12.372 4.047 1.00 0.00 C ATOM 72 C ASN A 5 -13.273 -12.966 2.766 1.00 0.00 C ATOM 73 O ASN A 5 -13.916 -13.107 1.720 1.00 0.00 O ATOM 74 CB ASN A 5 -15.269 -13.080 4.449 1.00 0.00 C ATOM 75 CG ASN A 5 -15.098 -14.500 4.995 1.00 0.00 C ATOM 76 OD1 ASN A 5 -14.875 -14.716 6.180 1.00 0.00 O ATOM 77 ND2 ASN A 5 -15.191 -15.511 4.165 1.00 0.00 N ATOM 0 H ASN A 5 -14.779 -10.774 2.944 1.00 0.00 H new ATOM 0 HA ASN A 5 -13.237 -12.517 4.863 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -15.774 -12.475 5.202 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -15.924 -13.117 3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -15.078 -16.465 4.508 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -15.376 -15.344 3.176 1.00 0.00 H new ATOM 84 N LYS A 6 -11.984 -13.335 2.859 1.00 0.00 N ATOM 85 CA LYS A 6 -11.238 -13.978 1.738 1.00 0.00 C ATOM 86 C LYS A 6 -11.404 -15.546 1.795 1.00 0.00 C ATOM 87 O LYS A 6 -10.954 -16.130 2.789 1.00 0.00 O ATOM 88 CB LYS A 6 -9.733 -13.580 1.837 1.00 0.00 C ATOM 89 CG LYS A 6 -9.343 -12.100 1.572 1.00 0.00 C ATOM 90 CD LYS A 6 -9.270 -11.715 0.074 1.00 0.00 C ATOM 91 CE LYS A 6 -8.870 -10.247 -0.196 1.00 0.00 C ATOM 92 NZ LYS A 6 -7.405 -10.023 -0.031 1.00 0.00 N ATOM 0 H LYS A 6 -11.424 -13.202 3.701 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.641 -13.633 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.385 -13.841 2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.178 -14.201 1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.067 -11.452 2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.375 -11.904 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.553 -12.370 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.241 -11.903 -0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.166 -9.972 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.415 -9.593 0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.183 -9.025 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.125 -10.260 0.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.884 -10.627 -0.698 1.00 0.00 H new ATOM 106 N PRO A 7 -11.995 -16.283 0.801 1.00 0.00 N ATOM 107 CA PRO A 7 -12.143 -17.764 0.891 1.00 0.00 C ATOM 108 C PRO A 7 -10.815 -18.561 0.662 1.00 0.00 C ATOM 109 O PRO A 7 -10.138 -18.396 -0.359 1.00 0.00 O ATOM 110 CB PRO A 7 -13.222 -18.047 -0.174 1.00 0.00 C ATOM 111 CG PRO A 7 -13.087 -16.918 -1.199 1.00 0.00 C ATOM 112 CD PRO A 7 -12.670 -15.696 -0.377 1.00 0.00 C ATOM 0 HA PRO A 7 -12.419 -18.099 1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.069 -19.021 -0.639 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.218 -18.059 0.269 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.342 -17.158 -1.957 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -14.028 -16.742 -1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.001 -15.044 -0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.532 -15.095 -0.087 1.00 0.00 H new ATOM 120 N ARG A 8 -10.458 -19.443 1.615 1.00 0.00 N ATOM 121 CA ARG A 8 -9.224 -20.275 1.523 1.00 0.00 C ATOM 122 C ARG A 8 -9.462 -21.608 0.733 1.00 0.00 C ATOM 123 O ARG A 8 -10.225 -22.480 1.159 1.00 0.00 O ATOM 124 CB ARG A 8 -8.577 -20.459 2.928 1.00 0.00 C ATOM 125 CG ARG A 8 -9.344 -21.269 4.011 1.00 0.00 C ATOM 126 CD ARG A 8 -8.566 -21.445 5.333 1.00 0.00 C ATOM 127 NE ARG A 8 -8.603 -20.201 6.156 1.00 0.00 N ATOM 128 CZ ARG A 8 -7.741 -19.878 7.123 1.00 0.00 C ATOM 129 NH1 ARG A 8 -6.701 -20.606 7.446 1.00 0.00 N ATOM 130 NH2 ARG A 8 -7.944 -18.775 7.785 1.00 0.00 N ATOM 0 H ARG A 8 -11.002 -19.604 2.462 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.488 -19.739 0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.608 -20.937 2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.385 -19.466 3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.290 -20.769 4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.586 -22.253 3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.993 -22.272 5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.531 -21.709 5.116 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.354 -19.538 5.963 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.513 -21.476 6.948 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.080 -20.303 8.196 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.744 -18.185 7.559 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.303 -18.502 8.529 1.00 0.00 H new ATOM 144 N ARG A 9 -8.800 -21.748 -0.428 1.00 0.00 N ATOM 145 CA ARG A 9 -8.918 -22.942 -1.310 1.00 0.00 C ATOM 146 C ARG A 9 -7.467 -23.441 -1.649 1.00 0.00 C ATOM 147 O ARG A 9 -6.805 -22.763 -2.446 1.00 0.00 O ATOM 148 CB ARG A 9 -9.750 -22.515 -2.554 1.00 0.00 C ATOM 149 CG ARG A 9 -10.129 -23.659 -3.528 1.00 0.00 C ATOM 150 CD ARG A 9 -10.928 -23.208 -4.772 1.00 0.00 C ATOM 151 NE ARG A 9 -12.379 -22.990 -4.487 1.00 0.00 N ATOM 152 CZ ARG A 9 -12.975 -21.812 -4.281 1.00 0.00 C ATOM 153 NH1 ARG A 9 -12.335 -20.670 -4.239 1.00 0.00 N ATOM 154 NH2 ARG A 9 -14.265 -21.798 -4.108 1.00 0.00 N ATOM 0 H ARG A 9 -8.163 -21.038 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.435 -23.780 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.667 -22.036 -2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.186 -21.763 -3.106 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.216 -24.154 -3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.715 -24.401 -2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.497 -22.285 -5.159 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.826 -23.960 -5.555 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.971 -23.820 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.323 -20.647 -4.368 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.848 -19.803 -4.078 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.792 -22.671 -4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.749 -20.914 -3.949 1.00 0.00 H new ATOM 168 N PRO A 10 -6.910 -24.569 -1.105 1.00 0.00 N ATOM 169 CA PRO A 10 -5.522 -25.013 -1.423 1.00 0.00 C ATOM 170 C PRO A 10 -5.298 -25.455 -2.905 1.00 0.00 C ATOM 171 O PRO A 10 -5.962 -26.367 -3.401 1.00 0.00 O ATOM 172 CB PRO A 10 -5.280 -26.155 -0.411 1.00 0.00 C ATOM 173 CG PRO A 10 -6.308 -25.932 0.699 1.00 0.00 C ATOM 174 CD PRO A 10 -7.529 -25.378 -0.035 1.00 0.00 C ATOM 0 HA PRO A 10 -4.809 -24.194 -1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.412 -27.130 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.264 -26.124 -0.018 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.542 -26.861 1.219 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.941 -25.231 1.449 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.157 -26.173 -0.437 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.158 -24.775 0.619 1.00 0.00 H new ATOM 182 N TYR A 11 -4.371 -24.792 -3.617 1.00 0.00 N ATOM 183 CA TYR A 11 -4.129 -25.072 -5.066 1.00 0.00 C ATOM 184 C TYR A 11 -3.328 -26.383 -5.389 1.00 0.00 C ATOM 185 O TYR A 11 -3.657 -27.054 -6.369 1.00 0.00 O ATOM 186 CB TYR A 11 -3.515 -23.792 -5.705 1.00 0.00 C ATOM 187 CG TYR A 11 -3.551 -23.766 -7.245 1.00 0.00 C ATOM 188 CD1 TYR A 11 -2.492 -24.305 -7.986 1.00 0.00 C ATOM 189 CD2 TYR A 11 -4.660 -23.242 -7.918 1.00 0.00 C ATOM 190 CE1 TYR A 11 -2.550 -24.330 -9.377 1.00 0.00 C ATOM 191 CE2 TYR A 11 -4.712 -23.261 -9.310 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.657 -23.806 -10.038 1.00 0.00 C ATOM 193 OH TYR A 11 -3.720 -23.832 -11.405 1.00 0.00 O ATOM 0 H TYR A 11 -3.775 -24.062 -3.228 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.092 -25.298 -5.523 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.049 -22.920 -5.327 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.480 -23.698 -5.377 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.627 -24.703 -7.477 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.480 -22.821 -7.355 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.735 -24.756 -9.943 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.570 -22.853 -9.824 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.561 -23.426 -11.701 1.00 0.00 H new ATOM 203 N ILE A 12 -2.285 -26.745 -4.615 1.00 0.00 N ATOM 204 CA ILE A 12 -1.513 -28.017 -4.836 1.00 0.00 C ATOM 205 C ILE A 12 -2.228 -29.374 -4.470 1.00 0.00 C ATOM 206 O ILE A 12 -1.742 -30.422 -4.905 1.00 0.00 O ATOM 207 CB ILE A 12 -0.059 -27.942 -4.237 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.012 -27.737 -2.694 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.835 -26.915 -4.980 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.294 -28.279 -2.035 1.00 0.00 C ATOM 0 H ILE A 12 -1.947 -26.187 -3.831 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.451 -28.064 -5.923 1.00 0.00 H new ATOM 0 HB ILE A 12 0.344 -28.939 -4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.070 -26.672 -2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.850 -28.222 -2.236 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.827 -26.902 -4.528 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.918 -27.197 -6.030 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.389 -25.923 -4.905 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.258 -28.093 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.370 -29.351 -2.215 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.162 -27.777 -2.461 1.00 0.00 H new ATOM 222 N LEU A 13 -3.334 -29.374 -3.698 1.00 0.00 N ATOM 223 CA LEU A 13 -4.135 -30.594 -3.408 1.00 0.00 C ATOM 224 C LEU A 13 -5.646 -30.217 -3.372 1.00 0.00 C ATOM 225 O LEU A 13 -6.079 -29.457 -2.470 1.00 0.00 O ATOM 226 CB LEU A 13 -3.637 -31.242 -2.082 1.00 0.00 C ATOM 227 CG LEU A 13 -4.207 -32.650 -1.756 1.00 0.00 C ATOM 228 CD1 LEU A 13 -3.547 -33.756 -2.601 1.00 0.00 C ATOM 229 CD2 LEU A 13 -4.025 -32.974 -0.264 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.409 -30.700 -4.242 1.00 0.00 O ATOM 0 H LEU A 13 -3.702 -28.532 -3.256 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.006 -31.340 -4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.550 -31.312 -2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.884 -30.572 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.269 -32.624 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.978 -34.722 -2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.720 -33.558 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.475 -33.772 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.430 -33.964 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.964 -32.956 -0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.552 -32.232 0.336 1.00 0.00 H new TER 243 LEU A 13