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 6.091 -11.974 0.689 1.00 0.00 N HETATM 2 CA PCA A 1 5.543 -13.266 0.247 1.00 0.00 C HETATM 3 CB PCA A 1 4.044 -12.920 0.100 1.00 0.00 C HETATM 4 CG PCA A 1 3.823 -11.720 1.034 1.00 0.00 C HETATM 5 CD PCA A 1 5.203 -11.109 1.110 1.00 0.00 C HETATM 6 OE PCA A 1 5.467 -9.969 1.478 1.00 0.00 O HETATM 7 C PCA A 1 6.200 -13.862 -1.035 1.00 0.00 C HETATM 8 O PCA A 1 6.533 -13.142 -1.981 1.00 0.00 O HETATM 0 H2 PCA A 1 5.592 -11.660 1.546 1.00 0.00 H new HETATM 0 HA PCA A 1 5.742 -14.080 0.945 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.795 -12.669 -0.931 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.414 -13.763 0.384 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.091 -11.021 0.630 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.461 -12.030 2.015 1.00 0.00 H new ATOM 15 N LEU A 2 6.373 -15.195 -1.059 1.00 0.00 N ATOM 16 CA LEU A 2 6.953 -15.924 -2.229 1.00 0.00 C ATOM 17 C LEU A 2 6.304 -17.325 -2.465 1.00 0.00 C ATOM 18 O LEU A 2 5.795 -17.580 -3.560 1.00 0.00 O ATOM 19 CB LEU A 2 8.515 -15.905 -2.256 1.00 0.00 C ATOM 20 CG LEU A 2 9.348 -16.747 -1.245 1.00 0.00 C ATOM 21 CD1 LEU A 2 10.825 -16.778 -1.679 1.00 0.00 C ATOM 22 CD2 LEU A 2 9.274 -16.222 0.201 1.00 0.00 C ATOM 0 H LEU A 2 6.121 -15.804 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 2 6.670 -15.352 -3.113 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.820 -16.214 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.823 -14.866 -2.136 1.00 0.00 H new ATOM 0 HG LEU A 2 8.912 -17.746 -1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.401 -17.369 -0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.904 -17.226 -2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.217 -15.761 -1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.878 -16.857 0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.654 -15.201 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.238 -16.236 0.541 1.00 0.00 H new ATOM 34 N TYR A 3 6.299 -18.225 -1.462 1.00 0.00 N ATOM 35 CA TYR A 3 5.606 -19.537 -1.553 1.00 0.00 C ATOM 36 C TYR A 3 4.149 -19.410 -1.004 1.00 0.00 C ATOM 37 O TYR A 3 3.949 -19.295 0.210 1.00 0.00 O ATOM 38 CB TYR A 3 6.467 -20.578 -0.779 1.00 0.00 C ATOM 39 CG TYR A 3 6.079 -22.048 -1.022 1.00 0.00 C ATOM 40 CD1 TYR A 3 5.074 -22.658 -0.259 1.00 0.00 C ATOM 41 CD2 TYR A 3 6.733 -22.791 -2.011 1.00 0.00 C ATOM 42 CE1 TYR A 3 4.730 -23.988 -0.489 1.00 0.00 C ATOM 43 CE2 TYR A 3 6.391 -24.124 -2.233 1.00 0.00 C ATOM 44 CZ TYR A 3 5.389 -24.720 -1.470 1.00 0.00 C ATOM 45 OH TYR A 3 5.052 -26.030 -1.681 1.00 0.00 O ATOM 0 H TYR A 3 6.770 -18.070 -0.570 1.00 0.00 H new ATOM 0 HA TYR A 3 5.508 -19.872 -2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.512 -20.442 -1.057 1.00 0.00 H new ATOM 0 HB3 TYR A 3 6.392 -20.369 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.565 -22.095 0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 3 7.507 -22.329 -2.606 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.950 -24.452 0.096 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.902 -24.694 -2.995 1.00 0.00 H new ATOM 0 HH TYR A 3 5.605 -26.398 -2.402 1.00 0.00 H new ATOM 55 N GLU A 4 3.138 -19.473 -1.891 1.00 0.00 N ATOM 56 CA GLU A 4 1.723 -19.657 -1.465 1.00 0.00 C ATOM 57 C GLU A 4 1.423 -21.166 -1.176 1.00 0.00 C ATOM 58 O GLU A 4 1.691 -22.061 -1.987 1.00 0.00 O ATOM 59 CB GLU A 4 0.769 -19.016 -2.513 1.00 0.00 C ATOM 60 CG GLU A 4 -0.762 -19.154 -2.258 1.00 0.00 C ATOM 61 CD GLU A 4 -1.320 -18.686 -0.914 1.00 0.00 C ATOM 62 OE1 GLU A 4 -1.167 -19.416 0.091 1.00 0.00 O ATOM 63 OE2 GLU A 4 -1.956 -17.612 -0.871 1.00 0.00 O ATOM 0 H GLU A 4 3.265 -19.401 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 4 1.547 -19.137 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.006 -17.954 -2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.991 -19.455 -3.486 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.280 -18.603 -3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.025 -20.205 -2.379 1.00 0.00 H new ATOM 70 N ASN A 5 0.841 -21.415 0.002 1.00 0.00 N ATOM 71 CA ASN A 5 0.372 -22.766 0.411 1.00 0.00 C ATOM 72 C ASN A 5 -1.093 -23.084 -0.044 1.00 0.00 C ATOM 73 O ASN A 5 -1.326 -24.189 -0.540 1.00 0.00 O ATOM 74 CB ASN A 5 0.548 -22.921 1.950 1.00 0.00 C ATOM 75 CG ASN A 5 1.994 -22.997 2.462 1.00 0.00 C ATOM 76 OD1 ASN A 5 2.617 -22.003 2.815 1.00 0.00 O ATOM 77 ND2 ASN A 5 2.573 -24.171 2.551 1.00 0.00 N ATOM 0 H ASN A 5 0.677 -20.695 0.705 1.00 0.00 H new ATOM 0 HA ASN A 5 0.988 -23.503 -0.104 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.055 -22.080 2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.025 -23.824 2.266 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.525 -24.244 2.909 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.071 -25.011 2.262 1.00 0.00 H new ATOM 84 N LYS A 6 -2.080 -22.182 0.163 1.00 0.00 N ATOM 85 CA LYS A 6 -3.502 -22.419 -0.225 1.00 0.00 C ATOM 86 C LYS A 6 -4.159 -21.052 -0.643 1.00 0.00 C ATOM 87 O LYS A 6 -4.465 -20.260 0.258 1.00 0.00 O ATOM 88 CB LYS A 6 -4.297 -23.103 0.929 1.00 0.00 C ATOM 89 CG LYS A 6 -4.059 -24.626 1.084 1.00 0.00 C ATOM 90 CD LYS A 6 -4.921 -25.303 2.174 1.00 0.00 C ATOM 91 CE LYS A 6 -4.526 -25.001 3.635 1.00 0.00 C ATOM 92 NZ LYS A 6 -3.262 -25.695 4.010 1.00 0.00 N ATOM 0 H LYS A 6 -1.922 -21.274 0.600 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.531 -23.101 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.036 -22.614 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.361 -22.933 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.258 -25.111 0.128 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.007 -24.795 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.958 -25.000 2.029 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.880 -26.382 2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.405 -23.926 3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.328 -25.316 4.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.023 -25.472 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.386 -26.722 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.493 -25.376 3.387 1.00 0.00 H new ATOM 106 N PRO A 7 -4.424 -20.722 -1.947 1.00 0.00 N ATOM 107 CA PRO A 7 -4.892 -19.363 -2.345 1.00 0.00 C ATOM 108 C PRO A 7 -6.387 -19.053 -2.003 1.00 0.00 C ATOM 109 O PRO A 7 -7.304 -19.811 -2.338 1.00 0.00 O ATOM 110 CB PRO A 7 -4.590 -19.348 -3.857 1.00 0.00 C ATOM 111 CG PRO A 7 -4.655 -20.812 -4.295 1.00 0.00 C ATOM 112 CD PRO A 7 -4.089 -21.581 -3.102 1.00 0.00 C ATOM 0 HA PRO A 7 -4.390 -18.572 -1.788 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.318 -18.743 -4.398 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.608 -18.920 -4.058 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.678 -21.117 -4.517 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.067 -20.985 -5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.540 -22.569 -3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.013 -21.729 -3.194 1.00 0.00 H new ATOM 120 N ARG A 8 -6.620 -17.909 -1.339 1.00 0.00 N ATOM 121 CA ARG A 8 -7.972 -17.509 -0.857 1.00 0.00 C ATOM 122 C ARG A 8 -8.779 -16.739 -1.954 1.00 0.00 C ATOM 123 O ARG A 8 -8.508 -15.566 -2.231 1.00 0.00 O ATOM 124 CB ARG A 8 -7.815 -16.659 0.437 1.00 0.00 C ATOM 125 CG ARG A 8 -7.327 -17.429 1.693 1.00 0.00 C ATOM 126 CD ARG A 8 -7.151 -16.550 2.949 1.00 0.00 C ATOM 127 NE ARG A 8 -5.921 -15.715 2.844 1.00 0.00 N ATOM 128 CZ ARG A 8 -5.467 -14.884 3.780 1.00 0.00 C ATOM 129 NH1 ARG A 8 -6.102 -14.637 4.900 1.00 0.00 N ATOM 130 NH2 ARG A 8 -4.330 -14.285 3.572 1.00 0.00 N ATOM 0 H ARG A 8 -5.889 -17.233 -1.117 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.547 -18.407 -0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.114 -15.849 0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.776 -16.199 0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.039 -18.223 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.376 -17.909 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.023 -15.907 3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.092 -17.182 3.835 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.381 -15.786 1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.995 -15.092 5.091 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.703 -13.990 5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.813 -14.458 2.710 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.957 -13.643 4.271 1.00 0.00 H new ATOM 144 N ARG A 9 -9.789 -17.397 -2.552 1.00 0.00 N ATOM 145 CA ARG A 9 -10.711 -16.763 -3.541 1.00 0.00 C ATOM 146 C ARG A 9 -12.214 -16.948 -3.114 1.00 0.00 C ATOM 147 O ARG A 9 -12.629 -18.103 -2.956 1.00 0.00 O ATOM 148 CB ARG A 9 -10.399 -17.251 -4.987 1.00 0.00 C ATOM 149 CG ARG A 9 -10.549 -18.762 -5.315 1.00 0.00 C ATOM 150 CD ARG A 9 -10.244 -19.054 -6.796 1.00 0.00 C ATOM 151 NE ARG A 9 -10.327 -20.515 -7.074 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.458 -21.060 -8.287 1.00 0.00 C ATOM 153 NH1 ARG A 9 -10.483 -20.363 -9.394 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.577 -22.351 -8.382 1.00 0.00 N ATOM 0 H ARG A 9 -9.997 -18.379 -2.371 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.538 -15.687 -3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.047 -16.699 -5.669 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.374 -16.963 -5.219 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.875 -19.341 -4.683 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.563 -19.087 -5.081 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.950 -18.518 -7.430 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.248 -18.687 -7.046 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.280 -21.149 -6.276 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.400 -19.347 -9.359 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.585 -20.836 -10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.569 -22.927 -7.540 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.678 -22.788 -9.298 1.00 0.00 H new ATOM 168 N PRO A 10 -13.073 -15.896 -2.922 1.00 0.00 N ATOM 169 CA PRO A 10 -14.492 -16.086 -2.492 1.00 0.00 C ATOM 170 C PRO A 10 -15.483 -16.674 -3.553 1.00 0.00 C ATOM 171 O PRO A 10 -16.271 -17.562 -3.219 1.00 0.00 O ATOM 172 CB PRO A 10 -14.862 -14.677 -1.985 1.00 0.00 C ATOM 173 CG PRO A 10 -13.991 -13.713 -2.795 1.00 0.00 C ATOM 174 CD PRO A 10 -12.682 -14.473 -3.013 1.00 0.00 C ATOM 0 HA PRO A 10 -14.583 -16.871 -1.741 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.922 -14.471 -2.136 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.667 -14.580 -0.917 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.462 -13.453 -3.743 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.824 -12.780 -2.256 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.243 -14.241 -3.983 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.940 -14.214 -2.258 1.00 0.00 H new ATOM 182 N TYR A 11 -15.451 -16.194 -4.810 1.00 0.00 N ATOM 183 CA TYR A 11 -16.238 -16.779 -5.928 1.00 0.00 C ATOM 184 C TYR A 11 -15.485 -17.980 -6.593 1.00 0.00 C ATOM 185 O TYR A 11 -14.340 -17.850 -7.043 1.00 0.00 O ATOM 186 CB TYR A 11 -16.671 -15.660 -6.923 1.00 0.00 C ATOM 187 CG TYR A 11 -15.579 -14.903 -7.710 1.00 0.00 C ATOM 188 CD1 TYR A 11 -15.002 -13.741 -7.185 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.164 -15.368 -8.962 1.00 0.00 C ATOM 190 CE1 TYR A 11 -14.015 -13.063 -7.898 1.00 0.00 C ATOM 191 CE2 TYR A 11 -14.176 -14.690 -9.673 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.603 -13.539 -9.141 1.00 0.00 C ATOM 193 OH TYR A 11 -12.636 -12.876 -9.847 1.00 0.00 O ATOM 0 H TYR A 11 -14.883 -15.393 -5.086 1.00 0.00 H new ATOM 0 HA TYR A 11 -17.159 -17.212 -5.537 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.350 -16.108 -7.648 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -17.245 -14.923 -6.362 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.323 -13.368 -6.224 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.612 -16.257 -9.380 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.570 -12.169 -7.487 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.855 -15.058 -10.636 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.468 -13.344 -10.691 1.00 0.00 H new ATOM 203 N ILE A 12 -16.136 -19.156 -6.653 1.00 0.00 N ATOM 204 CA ILE A 12 -15.532 -20.388 -7.245 1.00 0.00 C ATOM 205 C ILE A 12 -15.807 -20.483 -8.787 1.00 0.00 C ATOM 206 O ILE A 12 -16.805 -21.059 -9.228 1.00 0.00 O ATOM 207 CB ILE A 12 -15.892 -21.652 -6.377 1.00 0.00 C ATOM 208 CG1 ILE A 12 -15.144 -22.951 -6.797 1.00 0.00 C ATOM 209 CG2 ILE A 12 -17.404 -21.982 -6.269 1.00 0.00 C ATOM 210 CD1 ILE A 12 -13.612 -22.890 -6.688 1.00 0.00 C ATOM 0 H ILE A 12 -17.084 -19.290 -6.300 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.444 -20.336 -7.197 1.00 0.00 H new ATOM 0 HB ILE A 12 -15.545 -21.332 -5.395 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -15.503 -23.774 -6.179 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -15.410 -23.187 -7.828 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.540 -22.869 -5.650 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -17.929 -21.140 -5.817 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -17.808 -22.169 -7.264 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -13.187 -23.843 -7.003 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -13.233 -22.094 -7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -13.328 -22.690 -5.655 1.00 0.00 H new ATOM 222 N LEU A 13 -14.888 -19.910 -9.585 1.00 0.00 N ATOM 223 CA LEU A 13 -14.907 -19.996 -11.073 1.00 0.00 C ATOM 224 C LEU A 13 -13.737 -20.899 -11.592 1.00 0.00 C ATOM 225 O LEU A 13 -13.992 -21.745 -12.478 1.00 0.00 O ATOM 226 CB LEU A 13 -14.868 -18.542 -11.634 1.00 0.00 C ATOM 227 CG LEU A 13 -15.313 -18.360 -13.112 1.00 0.00 C ATOM 228 CD1 LEU A 13 -16.847 -18.393 -13.267 1.00 0.00 C ATOM 229 CD2 LEU A 13 -14.789 -17.028 -13.678 1.00 0.00 C ATOM 230 OXT LEU A 13 -12.570 -20.782 -11.127 1.00 0.00 O ATOM 0 H LEU A 13 -14.103 -19.369 -9.222 1.00 0.00 H new ATOM 0 HA LEU A 13 -15.818 -20.477 -11.430 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -15.503 -17.916 -11.006 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -13.850 -18.164 -11.535 1.00 0.00 H new ATOM 0 HG LEU A 13 -14.889 -19.197 -13.668 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -17.110 -18.262 -14.317 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.228 -19.352 -12.915 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -17.289 -17.589 -12.679 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -15.112 -16.921 -14.714 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -15.184 -16.201 -13.087 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -13.700 -17.018 -13.635 1.00 0.00 H new TER 243 LEU A 13