USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 hydrogens (0 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 Single : A 1 ILE N :NH3+ -168:sc= -0.316 (180deg=-1.12!) USER MOD Single : A 2 ASN : amide:sc= -3.23 K(o=-3.2,f=-15!) USER MOD Single : A 5 LYS NZ :NH3+ -146:sc= -0.0766 (180deg=-0.921) USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= 0.435! (180deg=-0.769!) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.184 (180deg=-0.794) USER MOD Single : A 13 SER OG : rot 82:sc= 0.928 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.708 5.885 0.635 1.00 0.00 N ATOM 2 CA ILE A 1 4.835 5.949 -0.326 1.00 0.00 C ATOM 3 C ILE A 1 5.635 4.655 -0.223 1.00 0.00 C ATOM 4 O ILE A 1 5.055 3.573 -0.113 1.00 0.00 O ATOM 5 CB ILE A 1 5.716 7.167 -0.005 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.852 8.278 0.610 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.354 7.688 -1.297 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.639 9.591 0.654 1.00 0.00 C ATOM 0 H1 ILE A 1 3.041 6.658 0.439 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.219 4.972 0.537 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.073 5.980 1.604 1.00 0.00 H new ATOM 0 HA ILE A 1 4.463 6.059 -1.345 1.00 0.00 H new ATOM 0 HB ILE A 1 6.494 6.874 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.943 8.409 0.024 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.544 7.995 1.617 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.979 8.552 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.966 6.904 -1.743 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.571 7.980 -1.997 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.018 10.373 1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 1 6.535 9.458 1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.924 9.878 -0.358 1.00 0.00 H new ATOM 22 N ASN A 2 6.965 4.761 -0.247 1.00 0.00 N ATOM 23 CA ASN A 2 7.813 3.572 -0.148 1.00 0.00 C ATOM 24 C ASN A 2 7.254 2.613 0.898 1.00 0.00 C ATOM 25 O ASN A 2 6.842 3.034 1.981 1.00 0.00 O ATOM 26 CB ASN A 2 9.244 3.958 0.230 1.00 0.00 C ATOM 27 CG ASN A 2 10.213 2.912 -0.302 1.00 0.00 C ATOM 28 OD1 ASN A 2 9.893 1.726 -0.317 1.00 0.00 O ATOM 29 ND2 ASN A 2 11.376 3.281 -0.760 1.00 0.00 N ATOM 0 H ASN A 2 7.471 5.642 -0.333 1.00 0.00 H new ATOM 0 HA ASN A 2 7.825 3.082 -1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 2 9.488 4.937 -0.182 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.336 4.036 1.313 1.00 0.00 H new ATOM 0 HD21 ASN A 2 12.022 2.585 -1.132 1.00 0.00 H new ATOM 0 HD22 ASN A 2 11.640 4.266 -0.747 1.00 0.00 H new ATOM 36 N TRP A 3 7.222 1.328 0.567 1.00 0.00 N ATOM 37 CA TRP A 3 6.690 0.326 1.484 1.00 0.00 C ATOM 38 C TRP A 3 7.780 -0.186 2.418 1.00 0.00 C ATOM 39 O TRP A 3 8.952 -0.248 2.048 1.00 0.00 O ATOM 40 CB TRP A 3 6.091 -0.842 0.697 1.00 0.00 C ATOM 41 CG TRP A 3 4.794 -0.415 0.085 1.00 0.00 C ATOM 42 CD1 TRP A 3 4.670 0.303 -1.054 1.00 0.00 C ATOM 43 CD2 TRP A 3 3.438 -0.664 0.561 1.00 0.00 C ATOM 44 NE1 TRP A 3 3.329 0.506 -1.310 1.00 0.00 N ATOM 45 CE2 TRP A 3 2.530 -0.070 -0.343 1.00 0.00 C ATOM 46 CE3 TRP A 3 2.915 -1.342 1.678 1.00 0.00 C ATOM 47 CZ2 TRP A 3 1.150 -0.141 -0.150 1.00 0.00 C ATOM 48 CZ3 TRP A 3 1.523 -1.417 1.875 1.00 0.00 C ATOM 49 CH2 TRP A 3 0.644 -0.817 0.962 1.00 0.00 C ATOM 0 H TRP A 3 7.555 0.956 -0.323 1.00 0.00 H new ATOM 0 HA TRP A 3 5.910 0.793 2.085 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.784 -1.165 -0.080 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.931 -1.695 1.356 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.487 0.659 -1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.972 1.019 -2.116 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.584 -1.807 2.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.478 0.324 -0.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.130 -1.940 2.734 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.423 -0.878 1.119 1.00 0.00 H new ATOM 60 N LEU A 4 7.379 -0.555 3.631 1.00 0.00 N ATOM 61 CA LEU A 4 8.321 -1.062 4.631 1.00 0.00 C ATOM 62 C LEU A 4 9.318 -2.041 4.019 1.00 0.00 C ATOM 63 O LEU A 4 10.453 -2.139 4.472 1.00 0.00 O ATOM 64 CB LEU A 4 7.572 -1.784 5.758 1.00 0.00 C ATOM 65 CG LEU A 4 6.226 -1.098 6.031 1.00 0.00 C ATOM 66 CD1 LEU A 4 5.117 -1.779 5.220 1.00 0.00 C ATOM 67 CD2 LEU A 4 5.892 -1.208 7.520 1.00 0.00 C ATOM 0 H LEU A 4 6.410 -0.514 3.948 1.00 0.00 H new ATOM 0 HA LEU A 4 8.859 -0.199 5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.407 -2.826 5.484 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.178 -1.784 6.664 1.00 0.00 H new ATOM 0 HG LEU A 4 6.297 -0.050 5.741 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.165 -1.286 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.347 -1.707 4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.049 -2.829 5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.936 -0.721 7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.828 -2.259 7.802 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.673 -0.722 8.105 1.00 0.00 H new ATOM 79 N LYS A 5 8.887 -2.780 3.008 1.00 0.00 N ATOM 80 CA LYS A 5 9.764 -3.757 2.372 1.00 0.00 C ATOM 81 C LYS A 5 10.583 -3.100 1.275 1.00 0.00 C ATOM 82 O LYS A 5 11.784 -3.338 1.158 1.00 0.00 O ATOM 83 CB LYS A 5 8.939 -4.908 1.780 1.00 0.00 C ATOM 84 CG LYS A 5 8.491 -5.861 2.898 1.00 0.00 C ATOM 85 CD LYS A 5 7.289 -5.264 3.649 1.00 0.00 C ATOM 86 CE LYS A 5 7.461 -5.478 5.157 1.00 0.00 C ATOM 87 NZ LYS A 5 7.816 -6.898 5.418 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.948 -2.725 2.613 1.00 0.00 H new ATOM 0 HA LYS A 5 10.440 -4.154 3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.068 -4.511 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.532 -5.451 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.222 -6.829 2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.314 -6.034 3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.204 -4.199 3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.366 -5.734 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.240 -4.820 5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.540 -5.220 5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.395 -7.201 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.451 -7.494 4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.850 -6.993 5.470 1.00 0.00 H new ATOM 101 N LEU A 6 9.927 -2.276 0.472 1.00 0.00 N ATOM 102 CA LEU A 6 10.600 -1.589 -0.612 1.00 0.00 C ATOM 103 C LEU A 6 11.704 -0.691 -0.070 1.00 0.00 C ATOM 104 O LEU A 6 12.782 -0.587 -0.661 1.00 0.00 O ATOM 105 CB LEU A 6 9.587 -0.762 -1.401 1.00 0.00 C ATOM 106 CG LEU A 6 8.851 -1.659 -2.401 1.00 0.00 C ATOM 107 CD1 LEU A 6 7.627 -0.926 -2.940 1.00 0.00 C ATOM 108 CD2 LEU A 6 9.768 -2.003 -3.572 1.00 0.00 C ATOM 0 H LEU A 6 8.931 -2.069 0.553 1.00 0.00 H new ATOM 0 HA LEU A 6 11.053 -2.328 -1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.873 -0.299 -0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 6 10.095 0.046 -1.928 1.00 0.00 H new ATOM 0 HG LEU A 6 8.548 -2.574 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.104 -1.565 -3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.959 -0.678 -2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.942 -0.010 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.235 -2.641 -4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.076 -1.086 -4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.649 -2.528 -3.202 1.00 0.00 H new ATOM 120 N GLY A 7 11.431 -0.045 1.057 1.00 0.00 N ATOM 121 CA GLY A 7 12.404 0.845 1.676 1.00 0.00 C ATOM 122 C GLY A 7 13.683 0.106 2.033 1.00 0.00 C ATOM 123 O GLY A 7 14.781 0.659 1.946 1.00 0.00 O ATOM 0 H GLY A 7 10.546 -0.121 1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.634 1.665 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.975 1.287 2.575 1.00 0.00 H new ATOM 127 N LYS A 8 13.547 -1.146 2.449 1.00 0.00 N ATOM 128 CA LYS A 8 14.714 -1.928 2.837 1.00 0.00 C ATOM 129 C LYS A 8 15.711 -2.025 1.697 1.00 0.00 C ATOM 130 O LYS A 8 16.923 -1.937 1.909 1.00 0.00 O ATOM 131 CB LYS A 8 14.295 -3.332 3.275 1.00 0.00 C ATOM 132 CG LYS A 8 13.284 -3.253 4.435 1.00 0.00 C ATOM 133 CD LYS A 8 13.514 -1.979 5.270 1.00 0.00 C ATOM 134 CE LYS A 8 12.882 -2.145 6.656 1.00 0.00 C ATOM 135 NZ LYS A 8 11.423 -1.874 6.585 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.656 -1.636 2.526 1.00 0.00 H new ATOM 0 HA LYS A 8 15.192 -1.418 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.852 -3.865 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.172 -3.900 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.268 -3.257 4.040 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.382 -4.133 5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.582 -1.786 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.079 -1.118 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.055 -3.156 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.353 -1.463 7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.926 -2.464 7.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.246 -0.870 6.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.074 -2.098 5.631 1.00 0.00 H new ATOM 149 N LYS A 9 15.207 -2.184 0.486 1.00 0.00 N ATOM 150 CA LYS A 9 16.092 -2.263 -0.663 1.00 0.00 C ATOM 151 C LYS A 9 16.888 -0.983 -0.741 1.00 0.00 C ATOM 152 O LYS A 9 18.067 -0.979 -1.094 1.00 0.00 O ATOM 153 CB LYS A 9 15.293 -2.438 -1.960 1.00 0.00 C ATOM 154 CG LYS A 9 14.528 -3.768 -1.923 1.00 0.00 C ATOM 155 CD LYS A 9 13.063 -3.516 -1.551 1.00 0.00 C ATOM 156 CE LYS A 9 12.327 -4.851 -1.395 1.00 0.00 C ATOM 157 NZ LYS A 9 12.719 -5.767 -2.500 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.212 -2.260 0.274 1.00 0.00 H new ATOM 0 HA LYS A 9 16.750 -3.124 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.595 -1.610 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.965 -2.418 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.586 -4.258 -2.895 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.986 -4.441 -1.198 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.007 -2.949 -0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.582 -2.913 -2.321 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.569 -5.301 -0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.249 -4.688 -1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.002 -6.514 -2.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.789 -5.230 -3.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.640 -6.199 -2.283 1.00 0.00 H new ATOM 171 N ILE A 10 16.226 0.106 -0.398 1.00 0.00 N ATOM 172 CA ILE A 10 16.859 1.408 -0.432 1.00 0.00 C ATOM 173 C ILE A 10 17.856 1.537 0.701 1.00 0.00 C ATOM 174 O ILE A 10 18.930 2.107 0.521 1.00 0.00 O ATOM 175 CB ILE A 10 15.806 2.512 -0.311 1.00 0.00 C ATOM 176 CG1 ILE A 10 14.527 2.123 -1.077 1.00 0.00 C ATOM 177 CG2 ILE A 10 16.365 3.811 -0.884 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.873 1.367 -2.366 1.00 0.00 C ATOM 0 H ILE A 10 15.253 0.114 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 10 17.381 1.512 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 10 15.558 2.647 0.742 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.894 1.501 -0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.955 3.019 -1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.616 4.598 -0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.258 4.098 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.620 3.666 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.955 1.102 -2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.487 2.001 -3.006 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.424 0.460 -2.119 1.00 0.00 H new ATOM 190 N ILE A 11 17.507 0.992 1.858 1.00 0.00 N ATOM 191 CA ILE A 11 18.402 1.058 2.997 1.00 0.00 C ATOM 192 C ILE A 11 19.641 0.241 2.681 1.00 0.00 C ATOM 193 O ILE A 11 20.745 0.546 3.136 1.00 0.00 O ATOM 194 CB ILE A 11 17.715 0.519 4.260 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.419 1.304 4.519 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.648 0.666 5.468 1.00 0.00 C ATOM 197 CD1 ILE A 11 16.713 2.551 5.354 1.00 0.00 C ATOM 0 H ILE A 11 16.626 0.508 2.029 1.00 0.00 H new ATOM 0 HA ILE A 11 18.677 2.095 3.187 1.00 0.00 H new ATOM 0 HB ILE A 11 17.481 -0.535 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.964 1.591 3.571 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.700 0.671 5.039 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.153 0.281 6.359 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.564 0.103 5.291 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.891 1.718 5.614 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.787 3.098 5.530 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.147 2.255 6.309 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.415 3.190 4.819 1.00 0.00 H new ATOM 209 N ALA A 12 19.441 -0.789 1.871 1.00 0.00 N ATOM 210 CA ALA A 12 20.533 -1.652 1.457 1.00 0.00 C ATOM 211 C ALA A 12 21.284 -0.987 0.313 1.00 0.00 C ATOM 212 O ALA A 12 22.501 -1.143 0.167 1.00 0.00 O ATOM 213 CB ALA A 12 19.975 -2.994 0.991 1.00 0.00 C ATOM 0 H ALA A 12 18.531 -1.046 1.488 1.00 0.00 H new ATOM 0 HA ALA A 12 21.210 -1.817 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.795 -3.641 0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.431 -3.466 1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.300 -2.835 0.150 1.00 0.00 H new ATOM 219 N SER A 13 20.546 -0.231 -0.489 1.00 0.00 N ATOM 220 CA SER A 13 21.138 0.480 -1.610 1.00 0.00 C ATOM 221 C SER A 13 22.017 1.616 -1.090 1.00 0.00 C ATOM 222 O SER A 13 21.718 2.796 -1.304 1.00 0.00 O ATOM 223 CB SER A 13 20.042 1.046 -2.514 1.00 0.00 C ATOM 224 OG SER A 13 19.163 -0.006 -2.917 1.00 0.00 O ATOM 0 H SER A 13 19.541 -0.096 -0.383 1.00 0.00 H new ATOM 0 HA SER A 13 21.748 -0.214 -2.188 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.483 1.818 -1.985 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.487 1.518 -3.390 1.00 0.00 H new ATOM 0 HG SER A 13 18.504 -0.171 -2.210 1.00 0.00 H new ATOM 230 N LEU A 14 23.091 1.251 -0.388 1.00 0.00 N ATOM 231 CA LEU A 14 24.013 2.232 0.182 1.00 0.00 C ATOM 232 C LEU A 14 23.334 3.009 1.305 1.00 0.00 C ATOM 233 O LEU A 14 23.893 3.149 2.395 1.00 0.00 O ATOM 234 CB LEU A 14 24.514 3.203 -0.896 1.00 0.00 C ATOM 235 CG LEU A 14 25.804 2.651 -1.525 1.00 0.00 C ATOM 236 CD1 LEU A 14 26.046 3.325 -2.879 1.00 0.00 C ATOM 237 CD2 LEU A 14 26.990 2.933 -0.586 1.00 0.00 C ATOM 0 H LEU A 14 23.343 0.281 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 14 24.869 1.694 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.751 3.336 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.701 4.184 -0.458 1.00 0.00 H new ATOM 0 HG LEU A 14 25.706 1.576 -1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 14 26.961 2.932 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.205 3.122 -3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 14 26.145 4.401 -2.737 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.906 2.543 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 14 27.089 4.008 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 14 26.817 2.448 0.375 1.00 0.00 H new TER 248 LEU A 14