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 8.986 -18.458 7.228 1.00 0.00 N HETATM 2 CA PCA A 1 10.149 -19.364 7.307 1.00 0.00 C HETATM 3 CB PCA A 1 10.191 -19.670 8.821 1.00 0.00 C HETATM 4 CG PCA A 1 9.458 -18.496 9.490 1.00 0.00 C HETATM 5 CD PCA A 1 8.594 -17.957 8.372 1.00 0.00 C HETATM 6 OE PCA A 1 7.668 -17.164 8.500 1.00 0.00 O HETATM 7 C PCA A 1 10.166 -20.621 6.383 1.00 0.00 C HETATM 8 O PCA A 1 11.228 -20.958 5.856 1.00 0.00 O HETATM 0 H2 PCA A 1 9.113 -17.671 7.896 1.00 0.00 H new HETATM 0 HA PCA A 1 11.048 -18.896 6.906 1.00 0.00 H new HETATM 0 HB2 PCA A 1 9.702 -20.618 9.045 1.00 0.00 H new HETATM 0 HB3 PCA A 1 11.218 -19.748 9.179 1.00 0.00 H new HETATM 0 HG2 PCA A 1 8.860 -18.825 10.340 1.00 0.00 H new HETATM 0 HG3 PCA A 1 10.154 -17.744 9.861 1.00 0.00 H new ATOM 15 N LEU A 2 9.028 -21.323 6.210 1.00 0.00 N ATOM 16 CA LEU A 2 8.940 -22.549 5.358 1.00 0.00 C ATOM 17 C LEU A 2 7.718 -22.522 4.380 1.00 0.00 C ATOM 18 O LEU A 2 7.913 -22.633 3.167 1.00 0.00 O ATOM 19 CB LEU A 2 8.999 -23.804 6.282 1.00 0.00 C ATOM 20 CG LEU A 2 9.159 -25.180 5.580 1.00 0.00 C ATOM 21 CD1 LEU A 2 10.559 -25.364 4.962 1.00 0.00 C ATOM 22 CD2 LEU A 2 8.896 -26.324 6.574 1.00 0.00 C ATOM 0 H LEU A 2 8.144 -21.067 6.649 1.00 0.00 H new ATOM 0 HA LEU A 2 9.796 -22.589 4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.830 -23.677 6.976 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.087 -23.830 6.879 1.00 0.00 H new ATOM 0 HG LEU A 2 8.426 -25.206 4.774 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.620 -26.341 4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.734 -24.585 4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.314 -25.296 5.745 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.012 -27.281 6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.608 -26.261 7.397 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.882 -26.241 6.964 1.00 0.00 H new ATOM 34 N TYR A 3 6.471 -22.407 4.882 1.00 0.00 N ATOM 35 CA TYR A 3 5.246 -22.449 4.033 1.00 0.00 C ATOM 36 C TYR A 3 4.862 -21.039 3.479 1.00 0.00 C ATOM 37 O TYR A 3 4.409 -20.167 4.228 1.00 0.00 O ATOM 38 CB TYR A 3 4.077 -23.064 4.858 1.00 0.00 C ATOM 39 CG TYR A 3 4.095 -24.597 4.987 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.496 -25.384 3.997 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.687 -25.218 6.093 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.487 -26.772 4.113 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.677 -26.607 6.206 1.00 0.00 C ATOM 44 CZ TYR A 3 4.075 -27.382 5.217 1.00 0.00 C ATOM 45 OH TYR A 3 4.050 -28.746 5.326 1.00 0.00 O ATOM 0 H TYR A 3 6.278 -22.283 5.876 1.00 0.00 H new ATOM 0 HA TYR A 3 5.450 -23.074 3.164 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.094 -22.632 5.859 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.135 -22.766 4.399 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.039 -24.913 3.139 1.00 0.00 H new ATOM 0 HD2 TYR A 3 5.153 -24.619 6.861 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.024 -27.375 3.346 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.136 -27.083 7.060 1.00 0.00 H new ATOM 0 HH TYR A 3 4.503 -29.017 6.152 1.00 0.00 H new ATOM 55 N GLU A 4 4.984 -20.852 2.151 1.00 0.00 N ATOM 56 CA GLU A 4 4.513 -19.619 1.460 1.00 0.00 C ATOM 57 C GLU A 4 2.990 -19.728 1.107 1.00 0.00 C ATOM 58 O GLU A 4 2.594 -20.399 0.144 1.00 0.00 O ATOM 59 CB GLU A 4 5.434 -19.393 0.227 1.00 0.00 C ATOM 60 CG GLU A 4 5.231 -18.052 -0.527 1.00 0.00 C ATOM 61 CD GLU A 4 5.602 -16.801 0.256 1.00 0.00 C ATOM 62 OE1 GLU A 4 4.749 -16.302 1.019 1.00 0.00 O ATOM 63 OE2 GLU A 4 6.738 -16.309 0.098 1.00 0.00 O ATOM 0 H GLU A 4 5.406 -21.538 1.526 1.00 0.00 H new ATOM 0 HA GLU A 4 4.587 -18.744 2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.472 -19.450 0.556 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.277 -20.211 -0.476 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.822 -18.076 -1.442 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.185 -17.977 -0.825 1.00 0.00 H new ATOM 70 N ASN A 5 2.132 -19.090 1.923 1.00 0.00 N ATOM 71 CA ASN A 5 0.655 -19.245 1.829 1.00 0.00 C ATOM 72 C ASN A 5 0.025 -18.274 0.776 1.00 0.00 C ATOM 73 O ASN A 5 0.145 -17.050 0.883 1.00 0.00 O ATOM 74 CB ASN A 5 0.074 -19.060 3.259 1.00 0.00 C ATOM 75 CG ASN A 5 -1.387 -19.497 3.416 1.00 0.00 C ATOM 76 OD1 ASN A 5 -2.323 -18.725 3.244 1.00 0.00 O ATOM 77 ND2 ASN A 5 -1.639 -20.744 3.737 1.00 0.00 N ATOM 0 H ASN A 5 2.432 -18.456 2.663 1.00 0.00 H new ATOM 0 HA ASN A 5 0.400 -20.240 1.463 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.686 -19.626 3.962 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.157 -18.009 3.538 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.604 -21.059 3.840 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.870 -21.398 3.883 1.00 0.00 H new ATOM 84 N LYS A 6 -0.670 -18.836 -0.227 1.00 0.00 N ATOM 85 CA LYS A 6 -1.328 -18.043 -1.303 1.00 0.00 C ATOM 86 C LYS A 6 -2.822 -17.713 -0.933 1.00 0.00 C ATOM 87 O LYS A 6 -3.601 -18.666 -0.793 1.00 0.00 O ATOM 88 CB LYS A 6 -1.228 -18.823 -2.645 1.00 0.00 C ATOM 89 CG LYS A 6 0.204 -18.934 -3.223 1.00 0.00 C ATOM 90 CD LYS A 6 0.251 -19.730 -4.547 1.00 0.00 C ATOM 91 CE LYS A 6 1.653 -19.835 -5.182 1.00 0.00 C ATOM 92 NZ LYS A 6 2.545 -20.733 -4.393 1.00 0.00 N ATOM 0 H LYS A 6 -0.797 -19.844 -0.323 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.814 -17.088 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.624 -19.828 -2.496 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.866 -18.335 -3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.603 -17.933 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.851 -19.416 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.128 -20.736 -4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.424 -19.260 -5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.565 -20.212 -6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.099 -18.843 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.479 -20.781 -4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.648 -20.359 -3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.130 -21.686 -4.352 1.00 0.00 H new ATOM 106 N PRO A 7 -3.285 -16.429 -0.797 1.00 0.00 N ATOM 107 CA PRO A 7 -4.695 -16.107 -0.430 1.00 0.00 C ATOM 108 C PRO A 7 -5.835 -16.693 -1.326 1.00 0.00 C ATOM 109 O PRO A 7 -5.817 -16.574 -2.555 1.00 0.00 O ATOM 110 CB PRO A 7 -4.693 -14.565 -0.442 1.00 0.00 C ATOM 111 CG PRO A 7 -3.263 -14.176 -0.073 1.00 0.00 C ATOM 112 CD PRO A 7 -2.405 -15.239 -0.756 1.00 0.00 C ATOM 0 HA PRO A 7 -4.945 -16.578 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.969 -14.176 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.410 -14.163 0.274 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.017 -13.175 -0.428 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.115 -14.176 1.007 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.105 -14.929 -1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.491 -15.436 -0.196 1.00 0.00 H new ATOM 120 N ARG A 8 -6.838 -17.317 -0.685 1.00 0.00 N ATOM 121 CA ARG A 8 -7.982 -17.951 -1.397 1.00 0.00 C ATOM 122 C ARG A 8 -9.112 -16.916 -1.705 1.00 0.00 C ATOM 123 O ARG A 8 -9.694 -16.317 -0.795 1.00 0.00 O ATOM 124 CB ARG A 8 -8.523 -19.142 -0.556 1.00 0.00 C ATOM 125 CG ARG A 8 -7.595 -20.386 -0.500 1.00 0.00 C ATOM 126 CD ARG A 8 -8.161 -21.577 0.301 1.00 0.00 C ATOM 127 NE ARG A 8 -8.091 -21.320 1.767 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.470 -22.171 2.721 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.979 -23.353 2.477 1.00 0.00 N ATOM 130 NH2 ARG A 8 -8.328 -21.808 3.963 1.00 0.00 N ATOM 0 H ARG A 8 -6.887 -17.401 0.330 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.628 -18.327 -2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.702 -18.796 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.487 -19.446 -0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.390 -20.715 -1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.641 -20.092 -0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.196 -21.756 0.009 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.601 -22.480 0.060 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.722 -20.417 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.104 -23.666 1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.251 -23.961 3.250 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.935 -20.893 4.185 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.609 -22.438 4.714 1.00 0.00 H new ATOM 144 N ARG A 9 -9.441 -16.739 -2.996 1.00 0.00 N ATOM 145 CA ARG A 9 -10.563 -15.861 -3.432 1.00 0.00 C ATOM 146 C ARG A 9 -11.953 -16.591 -3.302 1.00 0.00 C ATOM 147 O ARG A 9 -12.104 -17.649 -3.923 1.00 0.00 O ATOM 148 CB ARG A 9 -10.323 -15.406 -4.900 1.00 0.00 C ATOM 149 CG ARG A 9 -9.155 -14.406 -5.113 1.00 0.00 C ATOM 150 CD ARG A 9 -8.960 -13.965 -6.579 1.00 0.00 C ATOM 151 NE ARG A 9 -8.348 -15.059 -7.385 1.00 0.00 N ATOM 152 CZ ARG A 9 -8.184 -15.047 -8.708 1.00 0.00 C ATOM 153 NH1 ARG A 9 -8.567 -14.059 -9.479 1.00 0.00 N ATOM 154 NH2 ARG A 9 -7.611 -16.074 -9.267 1.00 0.00 N ATOM 0 H ARG A 9 -8.948 -17.191 -3.766 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.592 -14.988 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.135 -16.290 -5.509 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.240 -14.950 -5.274 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.332 -13.522 -4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.231 -14.862 -4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.921 -13.684 -7.010 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.324 -13.081 -6.616 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.028 -15.887 -6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.019 -13.240 -9.072 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.413 -14.109 -10.486 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.301 -16.859 -8.695 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.472 -16.093 -10.277 1.00 0.00 H new ATOM 168 N PRO A 10 -12.998 -16.076 -2.581 1.00 0.00 N ATOM 169 CA PRO A 10 -14.341 -16.738 -2.503 1.00 0.00 C ATOM 170 C PRO A 10 -15.157 -17.082 -3.796 1.00 0.00 C ATOM 171 O PRO A 10 -16.044 -17.938 -3.743 1.00 0.00 O ATOM 172 CB PRO A 10 -15.124 -15.770 -1.593 1.00 0.00 C ATOM 173 CG PRO A 10 -14.067 -15.099 -0.718 1.00 0.00 C ATOM 174 CD PRO A 10 -12.871 -14.931 -1.652 1.00 0.00 C ATOM 0 HA PRO A 10 -14.181 -17.760 -2.158 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.673 -15.035 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -15.856 -16.304 -0.987 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.415 -14.139 -0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.816 -15.713 0.147 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.905 -13.979 -2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.928 -14.959 -1.106 1.00 0.00 H new ATOM 182 N TYR A 11 -14.886 -16.420 -4.935 1.00 0.00 N ATOM 183 CA TYR A 11 -15.642 -16.621 -6.202 1.00 0.00 C ATOM 184 C TYR A 11 -15.153 -17.888 -6.978 1.00 0.00 C ATOM 185 O TYR A 11 -14.163 -17.841 -7.716 1.00 0.00 O ATOM 186 CB TYR A 11 -15.529 -15.336 -7.076 1.00 0.00 C ATOM 187 CG TYR A 11 -16.242 -14.081 -6.541 1.00 0.00 C ATOM 188 CD1 TYR A 11 -17.605 -13.885 -6.786 1.00 0.00 C ATOM 189 CD2 TYR A 11 -15.530 -13.119 -5.814 1.00 0.00 C ATOM 190 CE1 TYR A 11 -18.247 -12.743 -6.311 1.00 0.00 C ATOM 191 CE2 TYR A 11 -16.175 -11.980 -5.339 1.00 0.00 C ATOM 192 CZ TYR A 11 -17.531 -11.792 -5.588 1.00 0.00 C ATOM 193 OH TYR A 11 -18.155 -10.665 -5.125 1.00 0.00 O ATOM 0 H TYR A 11 -14.139 -15.730 -5.012 1.00 0.00 H new ATOM 0 HA TYR A 11 -16.690 -16.797 -5.960 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -14.472 -15.101 -7.203 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -15.927 -15.560 -8.066 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -18.162 -14.622 -7.346 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -14.477 -13.261 -5.621 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -19.299 -12.595 -6.503 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.622 -11.242 -4.777 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.509 -10.109 -4.640 1.00 0.00 H new ATOM 203 N ILE A 12 -15.874 -19.010 -6.814 1.00 0.00 N ATOM 204 CA ILE A 12 -15.594 -20.286 -7.544 1.00 0.00 C ATOM 205 C ILE A 12 -16.888 -20.743 -8.298 1.00 0.00 C ATOM 206 O ILE A 12 -17.907 -21.058 -7.673 1.00 0.00 O ATOM 207 CB ILE A 12 -14.967 -21.405 -6.629 1.00 0.00 C ATOM 208 CG1 ILE A 12 -15.765 -21.752 -5.335 1.00 0.00 C ATOM 209 CG2 ILE A 12 -13.488 -21.084 -6.287 1.00 0.00 C ATOM 210 CD1 ILE A 12 -15.431 -23.120 -4.712 1.00 0.00 C ATOM 0 H ILE A 12 -16.668 -19.072 -6.177 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.817 -20.097 -8.285 1.00 0.00 H new ATOM 0 HB ILE A 12 -15.024 -22.307 -7.239 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -15.579 -20.976 -4.592 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -16.830 -21.724 -5.565 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -13.081 -21.873 -5.655 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -12.907 -21.021 -7.207 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -13.435 -20.132 -5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -16.036 -23.270 -3.818 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -15.645 -23.910 -5.432 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -14.375 -23.150 -4.445 1.00 0.00 H new ATOM 222 N LEU A 13 -16.847 -20.751 -9.643 1.00 0.00 N ATOM 223 CA LEU A 13 -17.986 -21.175 -10.506 1.00 0.00 C ATOM 224 C LEU A 13 -17.446 -22.047 -11.678 1.00 0.00 C ATOM 225 O LEU A 13 -17.942 -23.183 -11.860 1.00 0.00 O ATOM 226 CB LEU A 13 -18.778 -19.943 -11.043 1.00 0.00 C ATOM 227 CG LEU A 13 -19.596 -19.108 -10.018 1.00 0.00 C ATOM 228 CD1 LEU A 13 -20.097 -17.805 -10.664 1.00 0.00 C ATOM 229 CD2 LEU A 13 -20.796 -19.886 -9.446 1.00 0.00 C ATOM 230 OXT LEU A 13 -16.535 -21.604 -12.421 1.00 0.00 O ATOM 0 H LEU A 13 -16.024 -20.464 -10.172 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.680 -21.767 -9.910 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -18.068 -19.274 -11.530 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -19.465 -20.295 -11.813 1.00 0.00 H new ATOM 0 HG LEU A 13 -18.921 -18.881 -9.193 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.668 -17.232 -9.933 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -19.245 -17.215 -11.002 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.734 -18.043 -11.516 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.332 -19.257 -8.736 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.466 -20.170 -10.258 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -20.440 -20.783 -8.939 1.00 0.00 H new TER 243 LEU A 13