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 8.656 -26.295 5.029 1.00 0.00 N HETATM 2 CA PCA A 1 8.234 -25.006 4.459 1.00 0.00 C HETATM 3 CB PCA A 1 7.368 -25.474 3.268 1.00 0.00 C HETATM 4 CG PCA A 1 7.890 -26.879 2.930 1.00 0.00 C HETATM 5 CD PCA A 1 8.485 -27.330 4.245 1.00 0.00 C HETATM 6 OE PCA A 1 8.753 -28.486 4.556 1.00 0.00 O HETATM 7 C PCA A 1 7.511 -24.057 5.460 1.00 0.00 C HETATM 8 O PCA A 1 6.458 -24.392 6.008 1.00 0.00 O HETATM 0 H2 PCA A 1 9.127 -26.862 4.295 1.00 0.00 H new HETATM 0 HA PCA A 1 9.065 -24.364 4.167 1.00 0.00 H new HETATM 0 HB2 PCA A 1 6.311 -25.498 3.533 1.00 0.00 H new HETATM 0 HB3 PCA A 1 7.468 -24.800 2.417 1.00 0.00 H new HETATM 0 HG2 PCA A 1 7.090 -27.541 2.598 1.00 0.00 H new HETATM 0 HG3 PCA A 1 8.635 -26.855 2.134 1.00 0.00 H new ATOM 15 N LEU A 2 8.074 -22.856 5.684 1.00 0.00 N ATOM 16 CA LEU A 2 7.452 -21.821 6.565 1.00 0.00 C ATOM 17 C LEU A 2 6.235 -21.024 5.979 1.00 0.00 C ATOM 18 O LEU A 2 5.299 -20.729 6.726 1.00 0.00 O ATOM 19 CB LEU A 2 8.555 -20.914 7.190 1.00 0.00 C ATOM 20 CG LEU A 2 9.249 -19.811 6.335 1.00 0.00 C ATOM 21 CD1 LEU A 2 10.048 -18.866 7.251 1.00 0.00 C ATOM 22 CD2 LEU A 2 10.196 -20.366 5.255 1.00 0.00 C ATOM 0 H LEU A 2 8.961 -22.567 5.271 1.00 0.00 H new ATOM 0 HA LEU A 2 6.961 -22.383 7.359 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.113 -20.420 8.056 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.339 -21.572 7.564 1.00 0.00 H new ATOM 0 HG LEU A 2 8.447 -19.282 5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.531 -18.097 6.648 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.373 -18.396 7.966 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.806 -19.435 7.788 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.641 -19.539 4.702 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.984 -20.952 5.728 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.634 -21.001 4.570 1.00 0.00 H new ATOM 34 N TYR A 3 6.246 -20.658 4.681 1.00 0.00 N ATOM 35 CA TYR A 3 5.123 -19.932 4.026 1.00 0.00 C ATOM 36 C TYR A 3 4.340 -20.893 3.072 1.00 0.00 C ATOM 37 O TYR A 3 4.859 -21.311 2.032 1.00 0.00 O ATOM 38 CB TYR A 3 5.719 -18.691 3.301 1.00 0.00 C ATOM 39 CG TYR A 3 4.672 -17.683 2.794 1.00 0.00 C ATOM 40 CD1 TYR A 3 4.111 -17.822 1.518 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.254 -16.630 3.615 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.143 -16.924 1.075 1.00 0.00 C ATOM 43 CE2 TYR A 3 3.290 -15.729 3.167 1.00 0.00 C ATOM 44 CZ TYR A 3 2.736 -15.877 1.897 1.00 0.00 C ATOM 45 OH TYR A 3 1.789 -14.994 1.454 1.00 0.00 O ATOM 0 H TYR A 3 7.027 -20.853 4.054 1.00 0.00 H new ATOM 0 HA TYR A 3 4.392 -19.583 4.756 1.00 0.00 H new ATOM 0 HB2 TYR A 3 6.397 -18.179 3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 3 6.316 -19.032 2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.430 -18.629 0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.680 -16.515 4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.708 -17.040 0.093 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.972 -14.916 3.804 1.00 0.00 H new ATOM 0 HH TYR A 3 1.616 -14.324 2.148 1.00 0.00 H new ATOM 55 N GLU A 4 3.075 -21.194 3.412 1.00 0.00 N ATOM 56 CA GLU A 4 2.188 -22.045 2.571 1.00 0.00 C ATOM 57 C GLU A 4 1.510 -21.237 1.416 1.00 0.00 C ATOM 58 O GLU A 4 0.717 -20.317 1.651 1.00 0.00 O ATOM 59 CB GLU A 4 1.127 -22.721 3.489 1.00 0.00 C ATOM 60 CG GLU A 4 1.601 -24.006 4.217 1.00 0.00 C ATOM 61 CD GLU A 4 1.750 -25.218 3.306 1.00 0.00 C ATOM 62 OE1 GLU A 4 0.719 -25.824 2.942 1.00 0.00 O ATOM 63 OE2 GLU A 4 2.895 -25.558 2.943 1.00 0.00 O ATOM 0 H GLU A 4 2.633 -20.862 4.269 1.00 0.00 H new ATOM 0 HA GLU A 4 2.795 -22.809 2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.805 -21.997 4.238 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.253 -22.967 2.886 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.559 -23.806 4.697 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.891 -24.245 5.009 1.00 0.00 H new ATOM 70 N ASN A 5 1.788 -21.618 0.155 1.00 0.00 N ATOM 71 CA ASN A 5 1.151 -20.990 -1.036 1.00 0.00 C ATOM 72 C ASN A 5 -0.236 -21.651 -1.350 1.00 0.00 C ATOM 73 O ASN A 5 -0.338 -22.615 -2.115 1.00 0.00 O ATOM 74 CB ASN A 5 2.184 -21.050 -2.196 1.00 0.00 C ATOM 75 CG ASN A 5 1.815 -20.203 -3.419 1.00 0.00 C ATOM 76 OD1 ASN A 5 1.158 -20.653 -4.350 1.00 0.00 O ATOM 77 ND2 ASN A 5 2.213 -18.954 -3.462 1.00 0.00 N ATOM 0 H ASN A 5 2.450 -22.359 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 5 0.904 -19.943 -0.862 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.153 -20.721 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.300 -22.087 -2.510 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.975 -18.370 -4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.761 -18.567 -2.694 1.00 0.00 H new ATOM 84 N LYS A 6 -1.302 -21.124 -0.723 1.00 0.00 N ATOM 85 CA LYS A 6 -2.674 -21.698 -0.819 1.00 0.00 C ATOM 86 C LYS A 6 -3.672 -20.586 -1.307 1.00 0.00 C ATOM 87 O LYS A 6 -3.987 -19.701 -0.501 1.00 0.00 O ATOM 88 CB LYS A 6 -3.077 -22.314 0.554 1.00 0.00 C ATOM 89 CG LYS A 6 -2.303 -23.584 1.009 1.00 0.00 C ATOM 90 CD LYS A 6 -2.545 -24.880 0.202 1.00 0.00 C ATOM 91 CE LYS A 6 -3.943 -25.495 0.408 1.00 0.00 C ATOM 92 NZ LYS A 6 -4.050 -26.771 -0.352 1.00 0.00 N ATOM 0 H LYS A 6 -1.247 -20.292 -0.136 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.705 -22.503 -1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.952 -21.548 1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.139 -22.558 0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.237 -23.360 0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.558 -23.781 2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.406 -24.667 -0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.791 -25.616 0.481 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.118 -25.677 1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.710 -24.797 0.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.995 -27.182 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.902 -26.585 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.328 -27.438 -0.013 1.00 0.00 H new ATOM 106 N PRO A 7 -4.204 -20.573 -2.572 1.00 0.00 N ATOM 107 CA PRO A 7 -5.118 -19.498 -3.059 1.00 0.00 C ATOM 108 C PRO A 7 -6.441 -19.248 -2.261 1.00 0.00 C ATOM 109 O PRO A 7 -7.286 -20.139 -2.138 1.00 0.00 O ATOM 110 CB PRO A 7 -5.400 -19.940 -4.510 1.00 0.00 C ATOM 111 CG PRO A 7 -4.161 -20.727 -4.931 1.00 0.00 C ATOM 112 CD PRO A 7 -3.746 -21.468 -3.660 1.00 0.00 C ATOM 0 HA PRO A 7 -4.641 -18.525 -2.939 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.297 -20.556 -4.568 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.561 -19.080 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.384 -21.420 -5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.369 -20.066 -5.285 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.215 -22.450 -3.596 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.668 -21.627 -3.622 1.00 0.00 H new ATOM 120 N ARG A 8 -6.617 -18.018 -1.746 1.00 0.00 N ATOM 121 CA ARG A 8 -7.838 -17.614 -0.989 1.00 0.00 C ATOM 122 C ARG A 8 -8.694 -16.586 -1.802 1.00 0.00 C ATOM 123 O ARG A 8 -8.404 -15.386 -1.829 1.00 0.00 O ATOM 124 CB ARG A 8 -7.459 -17.175 0.458 1.00 0.00 C ATOM 125 CG ARG A 8 -6.507 -15.964 0.653 1.00 0.00 C ATOM 126 CD ARG A 8 -6.283 -15.631 2.140 1.00 0.00 C ATOM 127 NE ARG A 8 -5.377 -14.456 2.261 1.00 0.00 N ATOM 128 CZ ARG A 8 -5.092 -13.813 3.394 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.570 -14.158 4.564 1.00 0.00 N ATOM 130 NH2 ARG A 8 -4.294 -12.785 3.336 1.00 0.00 N ATOM 0 H ARG A 8 -5.927 -17.272 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.499 -18.472 -0.863 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.385 -16.954 0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.005 -18.033 0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.548 -16.179 0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.922 -15.093 0.146 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.237 -15.418 2.622 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.851 -16.490 2.654 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.938 -14.114 1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.197 -14.959 4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.315 -13.626 5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.905 -12.491 2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.058 -12.274 4.187 1.00 0.00 H new ATOM 144 N ARG A 9 -9.750 -17.069 -2.483 1.00 0.00 N ATOM 145 CA ARG A 9 -10.721 -16.207 -3.223 1.00 0.00 C ATOM 146 C ARG A 9 -12.188 -16.718 -2.971 1.00 0.00 C ATOM 147 O ARG A 9 -12.416 -17.924 -3.126 1.00 0.00 O ATOM 148 CB ARG A 9 -10.415 -16.199 -4.750 1.00 0.00 C ATOM 149 CG ARG A 9 -9.141 -15.429 -5.175 1.00 0.00 C ATOM 150 CD ARG A 9 -8.967 -15.380 -6.707 1.00 0.00 C ATOM 151 NE ARG A 9 -7.757 -14.597 -7.091 1.00 0.00 N ATOM 152 CZ ARG A 9 -6.529 -15.092 -7.269 1.00 0.00 C ATOM 153 NH1 ARG A 9 -6.226 -16.356 -7.109 1.00 0.00 N ATOM 154 NH2 ARG A 9 -5.578 -14.274 -7.618 1.00 0.00 N ATOM 0 H ARG A 9 -9.963 -18.065 -2.542 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.623 -15.186 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.324 -17.231 -5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.269 -15.767 -5.271 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.187 -14.412 -4.785 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.267 -15.903 -4.728 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.886 -16.394 -7.098 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.851 -14.933 -7.161 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.878 -13.594 -7.230 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.947 -17.022 -6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.269 -16.674 -7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.780 -13.283 -7.749 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.631 -14.624 -7.761 1.00 0.00 H new ATOM 168 N PRO A 10 -13.223 -15.884 -2.643 1.00 0.00 N ATOM 169 CA PRO A 10 -14.621 -16.381 -2.427 1.00 0.00 C ATOM 170 C PRO A 10 -15.484 -16.807 -3.669 1.00 0.00 C ATOM 171 O PRO A 10 -16.558 -17.385 -3.484 1.00 0.00 O ATOM 172 CB PRO A 10 -15.235 -15.199 -1.649 1.00 0.00 C ATOM 173 CG PRO A 10 -14.512 -13.956 -2.172 1.00 0.00 C ATOM 174 CD PRO A 10 -13.077 -14.433 -2.399 1.00 0.00 C ATOM 0 HA PRO A 10 -14.604 -17.348 -1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -16.309 -15.131 -1.820 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -15.090 -15.316 -0.575 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.962 -13.591 -3.095 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.552 -13.138 -1.452 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.617 -13.929 -3.249 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.447 -14.234 -1.532 1.00 0.00 H new ATOM 182 N TYR A 11 -15.040 -16.535 -4.908 1.00 0.00 N ATOM 183 CA TYR A 11 -15.776 -16.903 -6.149 1.00 0.00 C ATOM 184 C TYR A 11 -15.396 -18.343 -6.615 1.00 0.00 C ATOM 185 O TYR A 11 -14.236 -18.615 -6.944 1.00 0.00 O ATOM 186 CB TYR A 11 -15.466 -15.865 -7.267 1.00 0.00 C ATOM 187 CG TYR A 11 -16.045 -14.454 -7.056 1.00 0.00 C ATOM 188 CD1 TYR A 11 -17.351 -14.161 -7.463 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.270 -13.452 -6.461 1.00 0.00 C ATOM 190 CE1 TYR A 11 -17.875 -12.882 -7.278 1.00 0.00 C ATOM 191 CE2 TYR A 11 -15.797 -12.175 -6.274 1.00 0.00 C ATOM 192 CZ TYR A 11 -17.096 -11.892 -6.684 1.00 0.00 C ATOM 193 OH TYR A 11 -17.604 -10.633 -6.503 1.00 0.00 O ATOM 0 H TYR A 11 -14.159 -16.053 -5.087 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.846 -16.893 -5.940 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -14.384 -15.781 -7.368 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -15.845 -16.254 -8.212 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.956 -14.929 -7.922 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -14.260 -13.669 -6.146 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -18.883 -12.660 -7.595 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.197 -11.406 -5.811 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.929 -10.066 -6.074 1.00 0.00 H new ATOM 203 N ILE A 12 -16.384 -19.255 -6.671 1.00 0.00 N ATOM 204 CA ILE A 12 -16.171 -20.654 -7.160 1.00 0.00 C ATOM 205 C ILE A 12 -16.065 -20.739 -8.724 1.00 0.00 C ATOM 206 O ILE A 12 -16.755 -20.020 -9.455 1.00 0.00 O ATOM 207 CB ILE A 12 -17.192 -21.675 -6.527 1.00 0.00 C ATOM 208 CG1 ILE A 12 -18.720 -21.398 -6.684 1.00 0.00 C ATOM 209 CG2 ILE A 12 -16.890 -21.903 -5.023 1.00 0.00 C ATOM 210 CD1 ILE A 12 -19.302 -21.608 -8.092 1.00 0.00 C ATOM 0 H ILE A 12 -17.344 -19.060 -6.386 1.00 0.00 H new ATOM 0 HA ILE A 12 -15.193 -20.969 -6.797 1.00 0.00 H new ATOM 0 HB ILE A 12 -17.014 -22.560 -7.138 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.259 -22.043 -5.990 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -18.916 -20.369 -6.381 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.609 -22.611 -4.611 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -15.882 -22.302 -4.911 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -16.967 -20.956 -4.489 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.369 -21.386 -8.081 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -18.800 -20.944 -8.796 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.149 -22.643 -8.398 1.00 0.00 H new ATOM 222 N LEU A 13 -15.163 -21.604 -9.220 1.00 0.00 N ATOM 223 CA LEU A 13 -14.907 -21.792 -10.676 1.00 0.00 C ATOM 224 C LEU A 13 -14.675 -23.304 -10.962 1.00 0.00 C ATOM 225 O LEU A 13 -13.794 -23.936 -10.326 1.00 0.00 O ATOM 226 CB LEU A 13 -13.693 -20.935 -11.153 1.00 0.00 C ATOM 227 CG LEU A 13 -13.862 -19.390 -11.175 1.00 0.00 C ATOM 228 CD1 LEU A 13 -12.509 -18.701 -11.421 1.00 0.00 C ATOM 229 CD2 LEU A 13 -14.870 -18.923 -12.242 1.00 0.00 C ATOM 230 OXT LEU A 13 -15.378 -23.866 -11.835 1.00 0.00 O ATOM 0 H LEU A 13 -14.584 -22.199 -8.627 1.00 0.00 H new ATOM 0 HA LEU A 13 -15.777 -21.451 -11.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.844 -21.170 -10.511 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -13.430 -21.258 -12.160 1.00 0.00 H new ATOM 0 HG LEU A 13 -14.251 -19.107 -10.197 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.648 -17.620 -11.433 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.814 -18.969 -10.625 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.104 -19.025 -12.380 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -14.951 -17.836 -12.215 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -14.528 -19.237 -13.228 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -15.846 -19.364 -12.039 1.00 0.00 H new TER 243 LEU A 13