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 1.602 -22.105 18.829 1.00 0.00 N HETATM 2 CA PCA A 1 1.448 -22.050 17.366 1.00 0.00 C HETATM 3 CB PCA A 1 0.384 -23.147 17.138 1.00 0.00 C HETATM 4 CG PCA A 1 0.511 -24.083 18.350 1.00 0.00 C HETATM 5 CD PCA A 1 1.108 -23.174 19.401 1.00 0.00 C HETATM 6 OE PCA A 1 1.117 -23.380 20.609 1.00 0.00 O HETATM 7 C PCA A 1 1.068 -20.647 16.805 1.00 0.00 C HETATM 8 O PCA A 1 0.071 -20.047 17.217 1.00 0.00 O HETATM 0 H2 PCA A 1 1.854 -23.072 19.115 1.00 0.00 H new HETATM 0 HA PCA A 1 2.376 -22.222 16.821 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.616 -22.719 17.073 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.563 -23.682 16.206 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -0.456 -24.481 18.659 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.155 -24.937 18.138 1.00 0.00 H new ATOM 15 N LEU A 2 1.862 -20.132 15.850 1.00 0.00 N ATOM 16 CA LEU A 2 1.581 -18.829 15.177 1.00 0.00 C ATOM 17 C LEU A 2 0.575 -18.931 13.979 1.00 0.00 C ATOM 18 O LEU A 2 0.340 -20.003 13.410 1.00 0.00 O ATOM 19 CB LEU A 2 2.938 -18.127 14.858 1.00 0.00 C ATOM 20 CG LEU A 2 3.903 -18.743 13.801 1.00 0.00 C ATOM 21 CD1 LEU A 2 3.496 -18.426 12.349 1.00 0.00 C ATOM 22 CD2 LEU A 2 5.336 -18.227 14.028 1.00 0.00 C ATOM 0 H LEU A 2 2.710 -20.592 15.518 1.00 0.00 H new ATOM 0 HA LEU A 2 1.031 -18.184 15.862 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.710 -17.111 14.536 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.490 -18.048 15.794 1.00 0.00 H new ATOM 0 HG LEU A 2 3.849 -19.823 13.935 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.209 -18.884 11.663 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.500 -18.823 12.155 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.491 -17.346 12.200 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.002 -18.664 13.284 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.351 -17.141 13.935 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.671 -18.510 15.026 1.00 0.00 H new ATOM 34 N TYR A 3 -0.020 -17.789 13.591 1.00 0.00 N ATOM 35 CA TYR A 3 -1.011 -17.718 12.480 1.00 0.00 C ATOM 36 C TYR A 3 -0.344 -17.689 11.061 1.00 0.00 C ATOM 37 O TYR A 3 0.325 -16.719 10.688 1.00 0.00 O ATOM 38 CB TYR A 3 -2.012 -16.550 12.747 1.00 0.00 C ATOM 39 CG TYR A 3 -1.468 -15.106 12.847 1.00 0.00 C ATOM 40 CD1 TYR A 3 -1.028 -14.602 14.076 1.00 0.00 C ATOM 41 CD2 TYR A 3 -1.413 -14.288 11.713 1.00 0.00 C ATOM 42 CE1 TYR A 3 -0.514 -13.310 14.163 1.00 0.00 C ATOM 43 CE2 TYR A 3 -0.900 -12.994 11.803 1.00 0.00 C ATOM 44 CZ TYR A 3 -0.448 -12.509 13.027 1.00 0.00 C ATOM 45 OH TYR A 3 0.068 -11.245 13.121 1.00 0.00 O ATOM 0 H TYR A 3 0.165 -16.888 14.031 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.588 -18.642 12.465 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.757 -16.567 11.952 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.534 -16.770 13.678 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.087 -15.218 14.961 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.769 -14.660 10.764 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.167 -12.930 15.112 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.854 -12.369 10.924 1.00 0.00 H new ATOM 0 HH TYR A 3 0.045 -10.816 12.240 1.00 0.00 H new ATOM 55 N GLU A 4 -0.539 -18.758 10.267 1.00 0.00 N ATOM 56 CA GLU A 4 -0.014 -18.842 8.876 1.00 0.00 C ATOM 57 C GLU A 4 -1.020 -18.220 7.846 1.00 0.00 C ATOM 58 O GLU A 4 -2.185 -18.622 7.758 1.00 0.00 O ATOM 59 CB GLU A 4 0.317 -20.327 8.567 1.00 0.00 C ATOM 60 CG GLU A 4 1.149 -20.524 7.273 1.00 0.00 C ATOM 61 CD GLU A 4 1.345 -21.966 6.839 1.00 0.00 C ATOM 62 OE1 GLU A 4 0.361 -22.599 6.403 1.00 0.00 O ATOM 63 OE2 GLU A 4 2.500 -22.436 6.827 1.00 0.00 O ATOM 0 H GLU A 4 -1.059 -19.585 10.561 1.00 0.00 H new ATOM 0 HA GLU A 4 0.899 -18.253 8.784 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.865 -20.751 9.409 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.614 -20.887 8.479 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.663 -19.981 6.462 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.129 -20.070 7.418 1.00 0.00 H new ATOM 70 N ASN A 5 -0.553 -17.243 7.049 1.00 0.00 N ATOM 71 CA ASN A 5 -1.410 -16.522 6.064 1.00 0.00 C ATOM 72 C ASN A 5 -1.336 -17.190 4.651 1.00 0.00 C ATOM 73 O ASN A 5 -0.302 -17.135 3.976 1.00 0.00 O ATOM 74 CB ASN A 5 -0.993 -15.026 6.014 1.00 0.00 C ATOM 75 CG ASN A 5 -1.371 -14.201 7.250 1.00 0.00 C ATOM 76 OD1 ASN A 5 -2.514 -13.800 7.435 1.00 0.00 O ATOM 77 ND2 ASN A 5 -0.444 -13.918 8.132 1.00 0.00 N ATOM 0 H ASN A 5 0.416 -16.926 7.061 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.450 -16.583 6.385 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.087 -14.971 5.877 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.450 -14.567 5.137 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.678 -13.370 8.960 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.512 -14.246 7.991 1.00 0.00 H new ATOM 84 N LYS A 6 -2.445 -17.806 4.205 1.00 0.00 N ATOM 85 CA LYS A 6 -2.532 -18.479 2.876 1.00 0.00 C ATOM 86 C LYS A 6 -3.632 -17.783 1.994 1.00 0.00 C ATOM 87 O LYS A 6 -4.818 -17.986 2.284 1.00 0.00 O ATOM 88 CB LYS A 6 -2.805 -19.999 3.073 1.00 0.00 C ATOM 89 CG LYS A 6 -1.653 -20.838 3.685 1.00 0.00 C ATOM 90 CD LYS A 6 -0.466 -21.092 2.726 1.00 0.00 C ATOM 91 CE LYS A 6 0.657 -21.872 3.429 1.00 0.00 C ATOM 92 NZ LYS A 6 1.769 -22.195 2.499 1.00 0.00 N ATOM 0 H LYS A 6 -3.308 -17.857 4.746 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.584 -18.383 2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.682 -20.108 3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.061 -20.428 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.283 -20.329 4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.053 -21.798 4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.811 -21.650 1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.079 -20.140 2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.040 -21.285 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.253 -22.794 3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.507 -22.721 3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.409 -22.776 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.171 -21.314 2.120 1.00 0.00 H new ATOM 106 N PRO A 7 -3.321 -16.989 0.919 1.00 0.00 N ATOM 107 CA PRO A 7 -4.354 -16.337 0.062 1.00 0.00 C ATOM 108 C PRO A 7 -5.398 -17.268 -0.638 1.00 0.00 C ATOM 109 O PRO A 7 -5.042 -18.277 -1.254 1.00 0.00 O ATOM 110 CB PRO A 7 -3.495 -15.573 -0.966 1.00 0.00 C ATOM 111 CG PRO A 7 -2.182 -15.280 -0.243 1.00 0.00 C ATOM 112 CD PRO A 7 -1.950 -16.524 0.614 1.00 0.00 C ATOM 0 HA PRO A 7 -5.016 -15.726 0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.327 -16.170 -1.862 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.985 -14.652 -1.283 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.365 -15.121 -0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.255 -14.381 0.369 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.379 -17.281 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.394 -16.289 1.522 1.00 0.00 H new ATOM 120 N ARG A 8 -6.689 -16.905 -0.547 1.00 0.00 N ATOM 121 CA ARG A 8 -7.803 -17.692 -1.151 1.00 0.00 C ATOM 122 C ARG A 8 -8.907 -16.755 -1.738 1.00 0.00 C ATOM 123 O ARG A 8 -9.382 -15.830 -1.071 1.00 0.00 O ATOM 124 CB ARG A 8 -8.361 -18.742 -0.145 1.00 0.00 C ATOM 125 CG ARG A 8 -8.974 -18.218 1.185 1.00 0.00 C ATOM 126 CD ARG A 8 -9.581 -19.316 2.080 1.00 0.00 C ATOM 127 NE ARG A 8 -10.882 -19.792 1.528 1.00 0.00 N ATOM 128 CZ ARG A 8 -11.575 -20.840 1.975 1.00 0.00 C ATOM 129 NH1 ARG A 8 -11.186 -21.593 2.974 1.00 0.00 N ATOM 130 NH2 ARG A 8 -12.699 -21.132 1.386 1.00 0.00 N ATOM 0 H ARG A 8 -6.999 -16.065 -0.058 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.406 -18.258 -1.994 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.125 -19.325 -0.659 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.552 -19.428 0.106 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.200 -17.695 1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.748 -17.487 0.951 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.887 -20.152 2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.729 -18.929 3.088 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.275 -19.273 0.743 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.310 -21.390 3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.760 -22.382 3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.028 -20.565 0.605 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.251 -21.928 1.706 1.00 0.00 H new ATOM 144 N ARG A 9 -9.337 -17.015 -2.986 1.00 0.00 N ATOM 145 CA ARG A 9 -10.422 -16.233 -3.645 1.00 0.00 C ATOM 146 C ARG A 9 -11.847 -16.789 -3.270 1.00 0.00 C ATOM 147 O ARG A 9 -12.066 -17.993 -3.455 1.00 0.00 O ATOM 148 CB ARG A 9 -10.212 -16.250 -5.187 1.00 0.00 C ATOM 149 CG ARG A 9 -8.992 -15.446 -5.702 1.00 0.00 C ATOM 150 CD ARG A 9 -8.844 -15.520 -7.233 1.00 0.00 C ATOM 151 NE ARG A 9 -7.668 -14.713 -7.657 1.00 0.00 N ATOM 152 CZ ARG A 9 -7.228 -14.589 -8.911 1.00 0.00 C ATOM 153 NH1 ARG A 9 -7.789 -15.178 -9.939 1.00 0.00 N ATOM 154 NH2 ARG A 9 -6.183 -13.843 -9.128 1.00 0.00 N ATOM 0 H ARG A 9 -8.954 -17.761 -3.567 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.373 -15.205 -3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.106 -17.285 -5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.111 -15.858 -5.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.093 -14.404 -5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.085 -15.827 -5.233 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.720 -16.556 -7.547 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.748 -15.147 -7.715 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.156 -14.214 -6.930 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.609 -15.770 -9.803 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.406 -15.044 -10.875 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.723 -13.371 -8.350 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.825 -13.730 -10.076 1.00 0.00 H new ATOM 168 N PRO A 10 -12.853 -15.993 -2.793 1.00 0.00 N ATOM 169 CA PRO A 10 -14.216 -16.524 -2.472 1.00 0.00 C ATOM 170 C PRO A 10 -15.197 -16.883 -3.646 1.00 0.00 C ATOM 171 O PRO A 10 -16.251 -17.469 -3.385 1.00 0.00 O ATOM 172 CB PRO A 10 -14.759 -15.409 -1.555 1.00 0.00 C ATOM 173 CG PRO A 10 -14.092 -14.123 -2.047 1.00 0.00 C ATOM 174 CD PRO A 10 -12.684 -14.566 -2.446 1.00 0.00 C ATOM 0 HA PRO A 10 -14.138 -17.522 -2.041 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.845 -15.339 -1.621 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.515 -15.604 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.629 -13.693 -2.892 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.065 -13.363 -1.266 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.307 -13.990 -3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.975 -14.434 -1.628 1.00 0.00 H new ATOM 182 N TYR A 11 -14.873 -16.554 -4.908 1.00 0.00 N ATOM 183 CA TYR A 11 -15.729 -16.862 -6.088 1.00 0.00 C ATOM 184 C TYR A 11 -15.450 -18.298 -6.634 1.00 0.00 C ATOM 185 O TYR A 11 -14.322 -18.622 -7.018 1.00 0.00 O ATOM 186 CB TYR A 11 -15.488 -15.798 -7.199 1.00 0.00 C ATOM 187 CG TYR A 11 -16.040 -14.391 -6.905 1.00 0.00 C ATOM 188 CD1 TYR A 11 -17.368 -14.078 -7.213 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.221 -13.413 -6.328 1.00 0.00 C ATOM 190 CE1 TYR A 11 -17.871 -12.807 -6.944 1.00 0.00 C ATOM 191 CE2 TYR A 11 -15.727 -12.143 -6.058 1.00 0.00 C ATOM 192 CZ TYR A 11 -17.051 -11.841 -6.368 1.00 0.00 C ATOM 193 OH TYR A 11 -17.554 -10.595 -6.109 1.00 0.00 O ATOM 0 H TYR A 11 -14.010 -16.066 -5.149 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.773 -16.828 -5.776 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -14.415 -15.718 -7.374 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -15.936 -16.158 -8.125 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -18.006 -14.825 -7.661 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -14.193 -13.644 -6.091 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -18.898 -12.571 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.093 -11.393 -5.609 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.856 -10.038 -5.706 1.00 0.00 H new ATOM 203 N ILE A 12 -16.496 -19.143 -6.703 1.00 0.00 N ATOM 204 CA ILE A 12 -16.391 -20.524 -7.270 1.00 0.00 C ATOM 205 C ILE A 12 -16.503 -20.487 -8.836 1.00 0.00 C ATOM 206 O ILE A 12 -17.600 -20.472 -9.403 1.00 0.00 O ATOM 207 CB ILE A 12 -17.370 -21.487 -6.498 1.00 0.00 C ATOM 208 CG1 ILE A 12 -17.023 -23.001 -6.617 1.00 0.00 C ATOM 209 CG2 ILE A 12 -18.888 -21.242 -6.706 1.00 0.00 C ATOM 210 CD1 ILE A 12 -17.175 -23.672 -7.995 1.00 0.00 C ATOM 0 H ILE A 12 -17.432 -18.903 -6.375 1.00 0.00 H new ATOM 0 HA ILE A 12 -15.405 -20.957 -7.104 1.00 0.00 H new ATOM 0 HB ILE A 12 -17.173 -21.189 -5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -15.991 -23.133 -6.293 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -17.651 -23.544 -5.910 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.457 -21.967 -6.124 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.142 -20.234 -6.378 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.133 -21.353 -7.762 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -16.898 -24.723 -7.920 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -18.210 -23.592 -8.326 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -16.525 -23.176 -8.715 1.00 0.00 H new ATOM 222 N LEU A 13 -15.344 -20.437 -9.516 1.00 0.00 N ATOM 223 CA LEU A 13 -15.254 -20.363 -11.002 1.00 0.00 C ATOM 224 C LEU A 13 -14.112 -21.298 -11.494 1.00 0.00 C ATOM 225 O LEU A 13 -12.934 -21.113 -11.098 1.00 0.00 O ATOM 226 CB LEU A 13 -15.028 -18.892 -11.471 1.00 0.00 C ATOM 227 CG LEU A 13 -16.205 -17.892 -11.291 1.00 0.00 C ATOM 228 CD1 LEU A 13 -15.732 -16.449 -11.535 1.00 0.00 C ATOM 229 CD2 LEU A 13 -17.388 -18.205 -12.225 1.00 0.00 C ATOM 230 OXT LEU A 13 -14.394 -22.224 -12.291 1.00 0.00 O ATOM 0 H LEU A 13 -14.433 -20.446 -9.056 1.00 0.00 H new ATOM 0 HA LEU A 13 -16.195 -20.699 -11.439 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -14.166 -18.497 -10.934 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.763 -18.913 -12.528 1.00 0.00 H new ATOM 0 HG LEU A 13 -16.550 -17.999 -10.263 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -16.570 -15.764 -11.404 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -14.945 -16.199 -10.824 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -15.345 -16.360 -12.550 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -18.184 -17.478 -12.060 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.057 -18.152 -13.262 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -17.762 -19.207 -12.015 1.00 0.00 H new TER 243 LEU A 13