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 11.412 -17.191 4.304 1.00 0.00 N HETATM 2 CA PCA A 1 10.154 -16.529 4.685 1.00 0.00 C HETATM 3 CB PCA A 1 9.236 -16.929 3.508 1.00 0.00 C HETATM 4 CG PCA A 1 10.193 -17.225 2.342 1.00 0.00 C HETATM 5 CD PCA A 1 11.474 -17.589 3.057 1.00 0.00 C HETATM 6 OE PCA A 1 12.427 -18.186 2.568 1.00 0.00 O HETATM 7 C PCA A 1 9.619 -16.923 6.093 1.00 0.00 C HETATM 8 O PCA A 1 9.358 -18.098 6.365 1.00 0.00 O HETATM 0 H2 PCA A 1 11.698 -16.874 3.356 1.00 0.00 H new HETATM 0 HA PCA A 1 10.247 -15.451 4.815 1.00 0.00 H new HETATM 0 HB2 PCA A 1 8.634 -17.803 3.756 1.00 0.00 H new HETATM 0 HB3 PCA A 1 8.544 -16.126 3.256 1.00 0.00 H new HETATM 0 HG2 PCA A 1 9.831 -18.041 1.717 1.00 0.00 H new HETATM 0 HG3 PCA A 1 10.322 -16.359 1.693 1.00 0.00 H new ATOM 15 N LEU A 2 9.442 -15.932 6.986 1.00 0.00 N ATOM 16 CA LEU A 2 8.910 -16.171 8.363 1.00 0.00 C ATOM 17 C LEU A 2 7.351 -16.317 8.437 1.00 0.00 C ATOM 18 O LEU A 2 6.865 -17.313 8.976 1.00 0.00 O ATOM 19 CB LEU A 2 9.495 -15.066 9.293 1.00 0.00 C ATOM 20 CG LEU A 2 9.251 -15.230 10.818 1.00 0.00 C ATOM 21 CD1 LEU A 2 10.013 -16.427 11.417 1.00 0.00 C ATOM 22 CD2 LEU A 2 9.661 -13.949 11.565 1.00 0.00 C ATOM 0 H LEU A 2 9.656 -14.954 6.790 1.00 0.00 H new ATOM 0 HA LEU A 2 9.242 -17.149 8.712 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.571 -15.016 9.125 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.079 -14.107 8.984 1.00 0.00 H new ATOM 0 HG LEU A 2 8.184 -15.417 10.943 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.805 -16.493 12.485 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.690 -17.346 10.927 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.083 -16.291 11.263 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.485 -14.078 12.633 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.719 -13.751 11.393 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.070 -13.109 11.199 1.00 0.00 H new ATOM 34 N TYR A 3 6.575 -15.338 7.929 1.00 0.00 N ATOM 35 CA TYR A 3 5.088 -15.403 7.916 1.00 0.00 C ATOM 36 C TYR A 3 4.578 -15.839 6.504 1.00 0.00 C ATOM 37 O TYR A 3 4.619 -15.051 5.551 1.00 0.00 O ATOM 38 CB TYR A 3 4.558 -14.010 8.366 1.00 0.00 C ATOM 39 CG TYR A 3 3.047 -13.954 8.654 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.139 -13.656 7.630 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.567 -14.204 9.943 1.00 0.00 C ATOM 42 CE1 TYR A 3 0.771 -13.616 7.894 1.00 0.00 C ATOM 43 CE2 TYR A 3 1.199 -14.158 10.206 1.00 0.00 C ATOM 44 CZ TYR A 3 0.303 -13.865 9.182 1.00 0.00 C ATOM 45 OH TYR A 3 -1.038 -13.822 9.451 1.00 0.00 O ATOM 0 H TYR A 3 6.952 -14.484 7.518 1.00 0.00 H new ATOM 0 HA TYR A 3 4.709 -16.156 8.607 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.096 -13.706 9.264 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.793 -13.280 7.591 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.500 -13.456 6.632 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.260 -14.434 10.739 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.074 -13.392 7.100 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.834 -14.350 11.204 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.188 -14.021 10.399 1.00 0.00 H new ATOM 55 N GLU A 4 4.063 -17.076 6.380 1.00 0.00 N ATOM 56 CA GLU A 4 3.433 -17.562 5.121 1.00 0.00 C ATOM 57 C GLU A 4 1.943 -17.092 4.978 1.00 0.00 C ATOM 58 O GLU A 4 1.065 -17.469 5.761 1.00 0.00 O ATOM 59 CB GLU A 4 3.629 -19.097 4.960 1.00 0.00 C ATOM 60 CG GLU A 4 2.953 -20.045 5.988 1.00 0.00 C ATOM 61 CD GLU A 4 3.003 -21.514 5.600 1.00 0.00 C ATOM 62 OE1 GLU A 4 3.977 -22.200 5.972 1.00 0.00 O ATOM 63 OE2 GLU A 4 2.056 -21.990 4.937 1.00 0.00 O ATOM 0 H GLU A 4 4.067 -17.764 7.133 1.00 0.00 H new ATOM 0 HA GLU A 4 3.950 -17.097 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.271 -19.374 3.969 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.700 -19.298 4.979 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.437 -19.919 6.956 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.912 -19.747 6.111 1.00 0.00 H new ATOM 70 N ASN A 5 1.657 -16.261 3.959 1.00 0.00 N ATOM 71 CA ASN A 5 0.272 -15.816 3.646 1.00 0.00 C ATOM 72 C ASN A 5 -0.328 -16.713 2.514 1.00 0.00 C ATOM 73 O ASN A 5 -0.026 -16.524 1.331 1.00 0.00 O ATOM 74 CB ASN A 5 0.330 -14.303 3.301 1.00 0.00 C ATOM 75 CG ASN A 5 -1.045 -13.630 3.201 1.00 0.00 C ATOM 76 OD1 ASN A 5 -1.741 -13.713 2.197 1.00 0.00 O ATOM 77 ND2 ASN A 5 -1.491 -12.950 4.230 1.00 0.00 N ATOM 0 H ASN A 5 2.365 -15.879 3.332 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.402 -15.933 4.494 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.919 -13.790 4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.854 -14.177 2.353 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.405 -12.500 4.186 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.924 -12.871 5.074 1.00 0.00 H new ATOM 84 N LYS A 6 -1.180 -17.689 2.881 1.00 0.00 N ATOM 85 CA LYS A 6 -1.831 -18.597 1.895 1.00 0.00 C ATOM 86 C LYS A 6 -3.095 -17.945 1.207 1.00 0.00 C ATOM 87 O LYS A 6 -4.061 -17.652 1.924 1.00 0.00 O ATOM 88 CB LYS A 6 -2.086 -19.994 2.531 1.00 0.00 C ATOM 89 CG LYS A 6 -3.122 -20.101 3.682 1.00 0.00 C ATOM 90 CD LYS A 6 -3.254 -21.514 4.293 1.00 0.00 C ATOM 91 CE LYS A 6 -3.952 -22.539 3.375 1.00 0.00 C ATOM 92 NZ LYS A 6 -4.072 -23.847 4.075 1.00 0.00 N ATOM 0 H LYS A 6 -1.439 -17.875 3.850 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.143 -18.759 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.402 -20.669 1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.133 -20.368 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.844 -19.402 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.097 -19.788 3.307 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.259 -21.884 4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.810 -21.443 5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.940 -22.175 3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.383 -22.661 2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.543 -24.533 3.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.124 -24.197 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.633 -23.726 4.943 1.00 0.00 H new ATOM 106 N PRO A 7 -3.158 -17.695 -0.139 1.00 0.00 N ATOM 107 CA PRO A 7 -4.285 -16.943 -0.764 1.00 0.00 C ATOM 108 C PRO A 7 -5.618 -17.748 -0.919 1.00 0.00 C ATOM 109 O PRO A 7 -5.623 -18.960 -1.155 1.00 0.00 O ATOM 110 CB PRO A 7 -3.669 -16.513 -2.111 1.00 0.00 C ATOM 111 CG PRO A 7 -2.639 -17.594 -2.443 1.00 0.00 C ATOM 112 CD PRO A 7 -2.054 -17.972 -1.083 1.00 0.00 C ATOM 0 HA PRO A 7 -4.625 -16.114 -0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.430 -16.442 -2.888 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.200 -15.532 -2.034 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.102 -18.451 -2.931 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.870 -17.220 -3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.754 -19.020 -1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.169 -17.380 -0.849 1.00 0.00 H new ATOM 120 N ARG A 8 -6.754 -17.044 -0.783 1.00 0.00 N ATOM 121 CA ARG A 8 -8.111 -17.657 -0.867 1.00 0.00 C ATOM 122 C ARG A 8 -9.015 -16.813 -1.821 1.00 0.00 C ATOM 123 O ARG A 8 -9.277 -15.632 -1.567 1.00 0.00 O ATOM 124 CB ARG A 8 -8.734 -17.763 0.555 1.00 0.00 C ATOM 125 CG ARG A 8 -8.089 -18.826 1.485 1.00 0.00 C ATOM 126 CD ARG A 8 -8.725 -18.911 2.890 1.00 0.00 C ATOM 127 NE ARG A 8 -8.329 -17.754 3.749 1.00 0.00 N ATOM 128 CZ ARG A 8 -7.364 -17.750 4.671 1.00 0.00 C ATOM 129 NH1 ARG A 8 -6.642 -18.799 4.972 1.00 0.00 N ATOM 130 NH2 ARG A 8 -7.128 -16.642 5.311 1.00 0.00 N ATOM 0 H ARG A 8 -6.769 -16.038 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.032 -18.664 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.661 -16.789 1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.795 -17.990 0.453 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.162 -19.803 1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.028 -18.602 1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.811 -18.940 2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.422 -19.841 3.371 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.846 -16.884 3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.803 -19.684 4.491 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.918 -18.732 5.687 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.675 -15.806 5.103 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.397 -16.609 6.021 1.00 0.00 H new ATOM 144 N ARG A 9 -9.514 -17.429 -2.908 1.00 0.00 N ATOM 145 CA ARG A 9 -10.488 -16.778 -3.833 1.00 0.00 C ATOM 146 C ARG A 9 -11.965 -17.000 -3.338 1.00 0.00 C ATOM 147 O ARG A 9 -12.366 -18.165 -3.233 1.00 0.00 O ATOM 148 CB ARG A 9 -10.297 -17.337 -5.274 1.00 0.00 C ATOM 149 CG ARG A 9 -8.984 -16.961 -6.009 1.00 0.00 C ATOM 150 CD ARG A 9 -8.928 -15.499 -6.493 1.00 0.00 C ATOM 151 NE ARG A 9 -7.646 -15.270 -7.213 1.00 0.00 N ATOM 152 CZ ARG A 9 -7.318 -14.159 -7.875 1.00 0.00 C ATOM 153 NH1 ARG A 9 -8.107 -13.118 -7.983 1.00 0.00 N ATOM 154 NH2 ARG A 9 -6.149 -14.104 -8.446 1.00 0.00 N ATOM 0 H ARG A 9 -9.264 -18.381 -3.177 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.300 -15.704 -3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.358 -18.424 -5.226 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.135 -16.997 -5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.142 -17.144 -5.341 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.859 -17.621 -6.867 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.771 -15.289 -7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.009 -14.819 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.961 -16.025 -7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.029 -13.129 -7.547 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.799 -12.296 -8.503 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.511 -14.897 -8.380 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.871 -13.267 -8.959 1.00 0.00 H new ATOM 168 N PRO A 10 -12.815 -15.968 -3.042 1.00 0.00 N ATOM 169 CA PRO A 10 -14.204 -16.192 -2.538 1.00 0.00 C ATOM 170 C PRO A 10 -15.249 -16.767 -3.552 1.00 0.00 C ATOM 171 O PRO A 10 -16.033 -17.643 -3.180 1.00 0.00 O ATOM 172 CB PRO A 10 -14.564 -14.806 -1.966 1.00 0.00 C ATOM 173 CG PRO A 10 -13.737 -13.804 -2.776 1.00 0.00 C ATOM 174 CD PRO A 10 -12.430 -14.541 -3.072 1.00 0.00 C ATOM 0 HA PRO A 10 -14.238 -17.001 -1.809 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.631 -14.605 -2.065 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.325 -14.745 -0.904 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.249 -13.517 -3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.558 -12.889 -2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.022 -14.257 -4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.667 -14.317 -2.327 1.00 0.00 H new ATOM 182 N TYR A 11 -15.265 -16.290 -4.810 1.00 0.00 N ATOM 183 CA TYR A 11 -16.102 -16.873 -5.893 1.00 0.00 C ATOM 184 C TYR A 11 -15.377 -18.055 -6.619 1.00 0.00 C ATOM 185 O TYR A 11 -14.230 -17.927 -7.062 1.00 0.00 O ATOM 186 CB TYR A 11 -16.592 -15.746 -6.852 1.00 0.00 C ATOM 187 CG TYR A 11 -15.547 -15.005 -7.715 1.00 0.00 C ATOM 188 CD1 TYR A 11 -14.909 -13.858 -7.229 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.229 -15.476 -8.994 1.00 0.00 C ATOM 190 CE1 TYR A 11 -13.957 -13.202 -8.005 1.00 0.00 C ATOM 191 CE2 TYR A 11 -14.277 -14.817 -9.770 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.641 -13.682 -9.273 1.00 0.00 C ATOM 193 OH TYR A 11 -12.705 -13.032 -10.031 1.00 0.00 O ATOM 0 H TYR A 11 -14.703 -15.493 -5.111 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.992 -17.323 -5.454 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.329 -16.182 -7.526 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -17.112 -15.001 -6.250 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.156 -13.480 -6.248 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.724 -16.354 -9.382 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.464 -12.320 -7.623 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -14.033 -15.186 -10.755 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.600 -13.495 -10.889 1.00 0.00 H new ATOM 203 N ILE A 12 -16.069 -19.199 -6.757 1.00 0.00 N ATOM 204 CA ILE A 12 -15.557 -20.378 -7.521 1.00 0.00 C ATOM 205 C ILE A 12 -16.383 -20.426 -8.852 1.00 0.00 C ATOM 206 O ILE A 12 -17.558 -20.806 -8.842 1.00 0.00 O ATOM 207 CB ILE A 12 -15.625 -21.690 -6.654 1.00 0.00 C ATOM 208 CG1 ILE A 12 -14.773 -21.614 -5.346 1.00 0.00 C ATOM 209 CG2 ILE A 12 -15.189 -22.943 -7.463 1.00 0.00 C ATOM 210 CD1 ILE A 12 -15.128 -22.655 -4.268 1.00 0.00 C ATOM 0 H ILE A 12 -16.993 -19.344 -6.350 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.499 -20.290 -7.767 1.00 0.00 H new ATOM 0 HB ILE A 12 -16.674 -21.781 -6.371 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -13.722 -21.732 -5.609 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -14.884 -20.618 -4.917 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -15.251 -23.826 -6.827 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -15.847 -23.068 -8.323 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -14.163 -22.815 -7.807 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -14.480 -22.517 -3.402 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -16.168 -22.527 -3.967 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -14.987 -23.658 -4.671 1.00 0.00 H new ATOM 222 N LEU A 13 -15.761 -20.015 -9.972 1.00 0.00 N ATOM 223 CA LEU A 13 -16.418 -19.974 -11.308 1.00 0.00 C ATOM 224 C LEU A 13 -16.039 -21.218 -12.170 1.00 0.00 C ATOM 225 O LEU A 13 -14.832 -21.478 -12.399 1.00 0.00 O ATOM 226 CB LEU A 13 -16.028 -18.623 -11.978 1.00 0.00 C ATOM 227 CG LEU A 13 -16.797 -18.244 -13.273 1.00 0.00 C ATOM 228 CD1 LEU A 13 -18.257 -17.842 -12.993 1.00 0.00 C ATOM 229 CD2 LEU A 13 -16.087 -17.091 -14.003 1.00 0.00 C ATOM 230 OXT LEU A 13 -16.960 -21.927 -12.637 1.00 0.00 O ATOM 0 H LEU A 13 -14.791 -19.701 -9.985 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.502 -20.023 -11.209 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.174 -17.826 -11.249 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.963 -18.652 -12.210 1.00 0.00 H new ATOM 0 HG LEU A 13 -16.807 -19.134 -13.902 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.750 -17.586 -13.931 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -18.780 -18.675 -12.523 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -18.276 -16.980 -12.327 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -16.639 -16.838 -14.908 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -16.043 -16.219 -13.350 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -15.075 -17.397 -14.269 1.00 0.00 H new TER 243 LEU A 13