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 6.125 -29.333 2.534 1.00 0.00 N HETATM 2 CA PCA A 1 6.038 -27.880 2.740 1.00 0.00 C HETATM 3 CB PCA A 1 5.164 -27.456 1.537 1.00 0.00 C HETATM 4 CG PCA A 1 5.370 -28.563 0.491 1.00 0.00 C HETATM 5 CD PCA A 1 5.771 -29.747 1.342 1.00 0.00 C HETATM 6 OE PCA A 1 5.756 -30.923 0.995 1.00 0.00 O HETATM 7 C PCA A 1 5.484 -27.456 4.132 1.00 0.00 C HETATM 8 O PCA A 1 4.340 -27.762 4.480 1.00 0.00 O HETATM 0 H2 PCA A 1 6.502 -29.527 1.585 1.00 0.00 H new HETATM 0 HA PCA A 1 7.008 -27.383 2.767 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.115 -27.371 1.821 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.469 -26.484 1.149 1.00 0.00 H new HETATM 0 HG2 PCA A 1 4.460 -28.760 -0.076 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.144 -28.301 -0.230 1.00 0.00 H new ATOM 15 N LEU A 2 6.291 -26.725 4.922 1.00 0.00 N ATOM 16 CA LEU A 2 5.860 -26.192 6.251 1.00 0.00 C ATOM 17 C LEU A 2 4.808 -25.028 6.250 1.00 0.00 C ATOM 18 O LEU A 2 3.939 -25.003 7.126 1.00 0.00 O ATOM 19 CB LEU A 2 7.106 -25.907 7.144 1.00 0.00 C ATOM 20 CG LEU A 2 7.992 -24.652 6.883 1.00 0.00 C ATOM 21 CD1 LEU A 2 8.938 -24.420 8.076 1.00 0.00 C ATOM 22 CD2 LEU A 2 8.836 -24.743 5.598 1.00 0.00 C ATOM 0 H LEU A 2 7.250 -26.483 4.672 1.00 0.00 H new ATOM 0 HA LEU A 2 5.272 -26.994 6.698 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.757 -25.846 8.175 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.756 -26.780 7.079 1.00 0.00 H new ATOM 0 HG LEU A 2 7.300 -23.820 6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.554 -23.541 7.886 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.351 -24.263 8.981 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.580 -25.291 8.206 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.425 -23.833 5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.504 -25.602 5.661 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.177 -24.858 4.737 1.00 0.00 H new ATOM 34 N TYR A 3 4.888 -24.068 5.308 1.00 0.00 N ATOM 35 CA TYR A 3 3.906 -22.957 5.185 1.00 0.00 C ATOM 36 C TYR A 3 3.676 -22.648 3.671 1.00 0.00 C ATOM 37 O TYR A 3 4.571 -22.126 2.997 1.00 0.00 O ATOM 38 CB TYR A 3 4.435 -21.733 5.991 1.00 0.00 C ATOM 39 CG TYR A 3 3.424 -20.586 6.164 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.328 -19.571 5.204 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.589 -20.549 7.285 1.00 0.00 C ATOM 42 CE1 TYR A 3 2.405 -18.539 5.361 1.00 0.00 C ATOM 43 CE2 TYR A 3 1.671 -19.513 7.444 1.00 0.00 C ATOM 44 CZ TYR A 3 1.579 -18.511 6.483 1.00 0.00 C ATOM 45 OH TYR A 3 0.674 -17.497 6.649 1.00 0.00 O ATOM 0 H TYR A 3 5.631 -24.035 4.610 1.00 0.00 H new ATOM 0 HA TYR A 3 2.937 -23.226 5.605 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.748 -22.074 6.978 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.322 -21.344 5.492 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.973 -19.588 4.338 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.656 -21.327 8.031 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.330 -17.762 4.614 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.031 -19.488 8.313 1.00 0.00 H new ATOM 0 HH TYR A 3 0.179 -17.633 7.484 1.00 0.00 H new ATOM 55 N GLU A 4 2.471 -22.937 3.145 1.00 0.00 N ATOM 56 CA GLU A 4 2.107 -22.588 1.743 1.00 0.00 C ATOM 57 C GLU A 4 1.546 -21.132 1.648 1.00 0.00 C ATOM 58 O GLU A 4 0.459 -20.824 2.150 1.00 0.00 O ATOM 59 CB GLU A 4 1.095 -23.611 1.160 1.00 0.00 C ATOM 60 CG GLU A 4 1.667 -25.020 0.856 1.00 0.00 C ATOM 61 CD GLU A 4 0.764 -25.870 -0.022 1.00 0.00 C ATOM 62 OE1 GLU A 4 -0.126 -26.560 0.513 1.00 0.00 O ATOM 63 OE2 GLU A 4 0.942 -25.843 -1.258 1.00 0.00 O ATOM 0 H GLU A 4 1.729 -23.410 3.661 1.00 0.00 H new ATOM 0 HA GLU A 4 3.017 -22.633 1.144 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.268 -23.718 1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.680 -23.200 0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.636 -24.912 0.368 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.841 -25.543 1.797 1.00 0.00 H new ATOM 70 N ASN A 5 2.273 -20.240 0.950 1.00 0.00 N ATOM 71 CA ASN A 5 1.793 -18.860 0.664 1.00 0.00 C ATOM 72 C ASN A 5 0.846 -18.851 -0.587 1.00 0.00 C ATOM 73 O ASN A 5 1.289 -18.701 -1.729 1.00 0.00 O ATOM 74 CB ASN A 5 3.050 -17.954 0.542 1.00 0.00 C ATOM 75 CG ASN A 5 2.748 -16.452 0.526 1.00 0.00 C ATOM 76 OD1 ASN A 5 2.465 -15.854 -0.505 1.00 0.00 O ATOM 77 ND2 ASN A 5 2.793 -15.788 1.657 1.00 0.00 N ATOM 0 H ASN A 5 3.197 -20.443 0.570 1.00 0.00 H new ATOM 0 HA ASN A 5 1.173 -18.462 1.468 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.720 -18.169 1.375 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.584 -18.215 -0.372 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.594 -14.788 1.669 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.027 -16.272 2.524 1.00 0.00 H new ATOM 84 N LYS A 6 -0.462 -19.055 -0.349 1.00 0.00 N ATOM 85 CA LYS A 6 -1.485 -19.150 -1.430 1.00 0.00 C ATOM 86 C LYS A 6 -2.744 -18.293 -1.044 1.00 0.00 C ATOM 87 O LYS A 6 -3.376 -18.621 -0.029 1.00 0.00 O ATOM 88 CB LYS A 6 -1.884 -20.634 -1.676 1.00 0.00 C ATOM 89 CG LYS A 6 -0.812 -21.503 -2.374 1.00 0.00 C ATOM 90 CD LYS A 6 -1.297 -22.955 -2.586 1.00 0.00 C ATOM 91 CE LYS A 6 -0.258 -23.899 -3.220 1.00 0.00 C ATOM 92 NZ LYS A 6 -0.078 -23.639 -4.675 1.00 0.00 N ATOM 0 H LYS A 6 -0.848 -19.159 0.589 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.062 -18.758 -2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.129 -21.090 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.792 -20.653 -2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.557 -21.061 -3.337 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.098 -21.508 -1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.600 -23.366 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.185 -22.938 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.698 -23.780 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.571 -24.933 -3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.630 -24.297 -5.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.984 -23.778 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.246 -22.661 -4.815 1.00 0.00 H new ATOM 106 N PRO A 7 -3.182 -17.235 -1.796 1.00 0.00 N ATOM 107 CA PRO A 7 -4.381 -16.433 -1.421 1.00 0.00 C ATOM 108 C PRO A 7 -5.754 -17.163 -1.608 1.00 0.00 C ATOM 109 O PRO A 7 -5.925 -18.039 -2.463 1.00 0.00 O ATOM 110 CB PRO A 7 -4.215 -15.182 -2.309 1.00 0.00 C ATOM 111 CG PRO A 7 -3.448 -15.663 -3.541 1.00 0.00 C ATOM 112 CD PRO A 7 -2.488 -16.722 -2.998 1.00 0.00 C ATOM 0 HA PRO A 7 -4.421 -16.215 -0.354 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.183 -14.765 -2.586 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.668 -14.398 -1.786 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.120 -16.082 -4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.909 -14.845 -4.019 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.310 -17.513 -3.726 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.517 -16.293 -2.749 1.00 0.00 H new ATOM 120 N ARG A 8 -6.742 -16.779 -0.784 1.00 0.00 N ATOM 121 CA ARG A 8 -8.104 -17.380 -0.817 1.00 0.00 C ATOM 122 C ARG A 8 -8.991 -16.760 -1.945 1.00 0.00 C ATOM 123 O ARG A 8 -9.233 -15.549 -1.963 1.00 0.00 O ATOM 124 CB ARG A 8 -8.775 -17.193 0.577 1.00 0.00 C ATOM 125 CG ARG A 8 -8.187 -18.000 1.764 1.00 0.00 C ATOM 126 CD ARG A 8 -8.528 -19.505 1.731 1.00 0.00 C ATOM 127 NE ARG A 8 -8.004 -20.205 2.939 1.00 0.00 N ATOM 128 CZ ARG A 8 -6.804 -20.781 3.047 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.895 -20.754 2.102 1.00 0.00 N ATOM 130 NH2 ARG A 8 -6.517 -21.399 4.157 1.00 0.00 N ATOM 0 H ARG A 8 -6.631 -16.051 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.008 -18.442 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.730 -16.135 0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.829 -17.453 0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.103 -17.884 1.767 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.556 -17.575 2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.609 -19.634 1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.105 -19.957 0.834 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.616 -20.248 3.754 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.087 -20.273 1.223 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.996 -21.214 2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.201 -21.433 4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.609 -21.849 4.270 1.00 0.00 H new ATOM 144 N ARG A 9 -9.518 -17.602 -2.854 1.00 0.00 N ATOM 145 CA ARG A 9 -10.546 -17.174 -3.843 1.00 0.00 C ATOM 146 C ARG A 9 -11.985 -17.197 -3.204 1.00 0.00 C ATOM 147 O ARG A 9 -12.454 -18.299 -2.892 1.00 0.00 O ATOM 148 CB ARG A 9 -10.512 -18.096 -5.095 1.00 0.00 C ATOM 149 CG ARG A 9 -9.285 -17.958 -6.035 1.00 0.00 C ATOM 150 CD ARG A 9 -9.408 -18.783 -7.336 1.00 0.00 C ATOM 151 NE ARG A 9 -10.421 -18.173 -8.246 1.00 0.00 N ATOM 152 CZ ARG A 9 -11.085 -18.803 -9.213 1.00 0.00 C ATOM 153 NH1 ARG A 9 -10.896 -20.050 -9.560 1.00 0.00 N ATOM 154 NH2 ARG A 9 -11.987 -18.147 -9.874 1.00 0.00 N ATOM 0 H ARG A 9 -9.254 -18.584 -2.930 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.316 -16.152 -4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.565 -19.131 -4.756 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.411 -17.906 -5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.151 -16.907 -6.292 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.389 -18.272 -5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.441 -18.830 -7.837 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.694 -19.808 -7.099 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.624 -17.182 -8.115 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.197 -20.613 -9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.448 -20.459 -10.314 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.175 -17.170 -9.649 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.509 -18.608 -10.619 1.00 0.00 H new ATOM 168 N PRO A 10 -12.739 -16.071 -3.019 1.00 0.00 N ATOM 169 CA PRO A 10 -14.144 -16.127 -2.513 1.00 0.00 C ATOM 170 C PRO A 10 -15.223 -16.689 -3.502 1.00 0.00 C ATOM 171 O PRO A 10 -16.089 -17.460 -3.082 1.00 0.00 O ATOM 172 CB PRO A 10 -14.374 -14.668 -2.071 1.00 0.00 C ATOM 173 CG PRO A 10 -13.479 -13.820 -2.980 1.00 0.00 C ATOM 174 CD PRO A 10 -12.246 -14.693 -3.227 1.00 0.00 C ATOM 0 HA PRO A 10 -14.264 -16.859 -1.714 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.421 -14.386 -2.178 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.112 -14.530 -1.022 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.983 -13.572 -3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.209 -12.878 -2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.855 -14.556 -4.235 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.439 -14.449 -2.536 1.00 0.00 H new ATOM 182 N TYR A 11 -15.176 -16.312 -4.793 1.00 0.00 N ATOM 183 CA TYR A 11 -16.066 -16.868 -5.847 1.00 0.00 C ATOM 184 C TYR A 11 -15.445 -18.126 -6.546 1.00 0.00 C ATOM 185 O TYR A 11 -14.287 -18.111 -6.983 1.00 0.00 O ATOM 186 CB TYR A 11 -16.470 -15.733 -6.837 1.00 0.00 C ATOM 187 CG TYR A 11 -15.371 -15.101 -7.720 1.00 0.00 C ATOM 188 CD1 TYR A 11 -15.064 -15.661 -8.965 1.00 0.00 C ATOM 189 CD2 TYR A 11 -14.675 -13.965 -7.290 1.00 0.00 C ATOM 190 CE1 TYR A 11 -14.067 -15.103 -9.761 1.00 0.00 C ATOM 191 CE2 TYR A 11 -13.676 -13.409 -8.088 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.372 -13.982 -9.321 1.00 0.00 C ATOM 193 OH TYR A 11 -12.392 -13.443 -10.110 1.00 0.00 O ATOM 0 H TYR A 11 -14.521 -15.612 -5.142 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.980 -17.240 -5.384 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.240 -16.129 -7.499 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -16.929 -14.933 -6.256 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.603 -16.531 -9.310 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -14.913 -13.517 -6.336 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.834 -15.541 -10.720 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.138 -12.535 -7.751 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.003 -12.664 -9.661 1.00 0.00 H new ATOM 203 N ILE A 12 -16.240 -19.201 -6.690 1.00 0.00 N ATOM 204 CA ILE A 12 -15.823 -20.430 -7.433 1.00 0.00 C ATOM 205 C ILE A 12 -16.199 -20.314 -8.951 1.00 0.00 C ATOM 206 O ILE A 12 -17.331 -20.592 -9.358 1.00 0.00 O ATOM 207 CB ILE A 12 -16.313 -21.759 -6.747 1.00 0.00 C ATOM 208 CG1 ILE A 12 -17.841 -21.850 -6.444 1.00 0.00 C ATOM 209 CG2 ILE A 12 -15.484 -22.069 -5.472 1.00 0.00 C ATOM 210 CD1 ILE A 12 -18.379 -23.280 -6.255 1.00 0.00 C ATOM 0 H ILE A 12 -17.182 -19.255 -6.303 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.736 -20.497 -7.387 1.00 0.00 H new ATOM 0 HB ILE A 12 -16.138 -22.524 -7.503 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.053 -21.275 -5.542 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -18.387 -21.376 -7.260 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -15.845 -22.993 -5.019 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -14.433 -22.182 -5.740 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -15.591 -21.250 -4.761 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.449 -23.242 -6.049 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -18.205 -23.857 -7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -17.865 -23.755 -5.419 1.00 0.00 H new ATOM 222 N LEU A 13 -15.225 -19.890 -9.774 1.00 0.00 N ATOM 223 CA LEU A 13 -15.370 -19.795 -11.254 1.00 0.00 C ATOM 224 C LEU A 13 -14.075 -20.314 -11.955 1.00 0.00 C ATOM 225 O LEU A 13 -12.941 -19.997 -11.506 1.00 0.00 O ATOM 226 CB LEU A 13 -15.711 -18.324 -11.636 1.00 0.00 C ATOM 227 CG LEU A 13 -16.277 -18.101 -13.065 1.00 0.00 C ATOM 228 CD1 LEU A 13 -17.764 -18.495 -13.157 1.00 0.00 C ATOM 229 CD2 LEU A 13 -16.121 -16.630 -13.491 1.00 0.00 C ATOM 230 OXT LEU A 13 -14.188 -21.037 -12.968 1.00 0.00 O ATOM 0 H LEU A 13 -14.306 -19.600 -9.439 1.00 0.00 H new ATOM 0 HA LEU A 13 -16.187 -20.428 -11.599 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.436 -17.942 -10.917 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.808 -17.724 -11.528 1.00 0.00 H new ATOM 0 HG LEU A 13 -15.703 -18.740 -13.736 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.123 -18.325 -14.172 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.877 -19.549 -12.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -18.344 -17.890 -12.460 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -16.524 -16.497 -14.495 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -16.663 -15.990 -12.795 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -15.065 -16.360 -13.485 1.00 0.00 H new TER 243 LEU A 13