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 0.945 -25.802 -7.014 1.00 0.00 N HETATM 2 CA PCA A 1 1.138 -24.425 -7.494 1.00 0.00 C HETATM 3 CB PCA A 1 0.189 -23.644 -6.557 1.00 0.00 C HETATM 4 CG PCA A 1 -0.853 -24.677 -6.099 1.00 0.00 C HETATM 5 CD PCA A 1 -0.107 -25.983 -6.254 1.00 0.00 C HETATM 6 OE PCA A 1 -0.411 -27.053 -5.737 1.00 0.00 O HETATM 7 C PCA A 1 2.618 -23.940 -7.483 1.00 0.00 C HETATM 8 O PCA A 1 3.265 -23.904 -6.432 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.065 -26.045 -7.054 1.00 0.00 H new HETATM 0 HA PCA A 1 0.907 -24.291 -8.551 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.729 -23.224 -5.708 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.283 -22.811 -7.078 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.166 -24.508 -5.069 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -1.752 -24.647 -6.715 1.00 0.00 H new ATOM 15 N LEU A 2 3.150 -23.556 -8.658 1.00 0.00 N ATOM 16 CA LEU A 2 4.544 -23.031 -8.779 1.00 0.00 C ATOM 17 C LEU A 2 4.690 -21.522 -8.381 1.00 0.00 C ATOM 18 O LEU A 2 5.483 -21.207 -7.490 1.00 0.00 O ATOM 19 CB LEU A 2 5.059 -23.371 -10.211 1.00 0.00 C ATOM 20 CG LEU A 2 6.558 -23.084 -10.502 1.00 0.00 C ATOM 21 CD1 LEU A 2 7.502 -24.021 -9.726 1.00 0.00 C ATOM 22 CD2 LEU A 2 6.844 -23.213 -12.008 1.00 0.00 C ATOM 0 H LEU A 2 2.645 -23.595 -9.543 1.00 0.00 H new ATOM 0 HA LEU A 2 5.183 -23.525 -8.047 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.873 -24.429 -10.397 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.460 -22.811 -10.929 1.00 0.00 H new ATOM 0 HG LEU A 2 6.751 -22.065 -10.168 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.536 -23.776 -9.967 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.339 -23.896 -8.655 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.299 -25.055 -10.006 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.898 -23.009 -12.197 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.605 -24.224 -12.338 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.232 -22.497 -12.557 1.00 0.00 H new ATOM 34 N TYR A 3 3.955 -20.600 -9.034 1.00 0.00 N ATOM 35 CA TYR A 3 3.952 -19.158 -8.667 1.00 0.00 C ATOM 36 C TYR A 3 2.747 -18.851 -7.723 1.00 0.00 C ATOM 37 O TYR A 3 1.599 -18.787 -8.178 1.00 0.00 O ATOM 38 CB TYR A 3 3.929 -18.334 -9.988 1.00 0.00 C ATOM 39 CG TYR A 3 4.182 -16.824 -9.816 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.119 -15.947 -9.565 1.00 0.00 C ATOM 41 CD2 TYR A 3 5.481 -16.314 -9.912 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.356 -14.582 -9.410 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.715 -14.949 -9.760 1.00 0.00 C ATOM 44 CZ TYR A 3 4.651 -14.085 -9.509 1.00 0.00 C ATOM 45 OH TYR A 3 4.876 -12.743 -9.362 1.00 0.00 O ATOM 0 H TYR A 3 3.350 -20.824 -9.824 1.00 0.00 H new ATOM 0 HA TYR A 3 4.846 -18.881 -8.108 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.682 -18.739 -10.665 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.961 -18.473 -10.469 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.112 -16.330 -9.491 1.00 0.00 H new ATOM 0 HD2 TYR A 3 6.307 -16.982 -10.105 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.534 -13.910 -9.213 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.720 -14.561 -9.837 1.00 0.00 H new ATOM 0 HH TYR A 3 5.834 -12.559 -9.458 1.00 0.00 H new ATOM 55 N GLU A 4 3.015 -18.628 -6.424 1.00 0.00 N ATOM 56 CA GLU A 4 1.985 -18.120 -5.476 1.00 0.00 C ATOM 57 C GLU A 4 1.820 -16.563 -5.562 1.00 0.00 C ATOM 58 O GLU A 4 2.773 -15.806 -5.780 1.00 0.00 O ATOM 59 CB GLU A 4 2.305 -18.653 -4.050 1.00 0.00 C ATOM 60 CG GLU A 4 1.269 -18.323 -2.935 1.00 0.00 C ATOM 61 CD GLU A 4 -0.183 -18.702 -3.215 1.00 0.00 C ATOM 62 OE1 GLU A 4 -0.880 -17.923 -3.903 1.00 0.00 O ATOM 63 OE2 GLU A 4 -0.632 -19.764 -2.741 1.00 0.00 O ATOM 0 H GLU A 4 3.929 -18.788 -6.000 1.00 0.00 H new ATOM 0 HA GLU A 4 1.003 -18.503 -5.755 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.411 -19.736 -4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.272 -18.253 -3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.582 -18.826 -2.020 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.309 -17.251 -2.739 1.00 0.00 H new ATOM 70 N ASN A 5 0.567 -16.106 -5.417 1.00 0.00 N ATOM 71 CA ASN A 5 0.187 -14.673 -5.575 1.00 0.00 C ATOM 72 C ASN A 5 -1.026 -14.285 -4.663 1.00 0.00 C ATOM 73 O ASN A 5 -0.927 -13.321 -3.900 1.00 0.00 O ATOM 74 CB ASN A 5 -0.036 -14.388 -7.091 1.00 0.00 C ATOM 75 CG ASN A 5 -0.141 -12.911 -7.476 1.00 0.00 C ATOM 76 OD1 ASN A 5 0.847 -12.230 -7.718 1.00 0.00 O ATOM 77 ND2 ASN A 5 -1.331 -12.366 -7.556 1.00 0.00 N ATOM 0 H ASN A 5 -0.221 -16.712 -5.187 1.00 0.00 H new ATOM 0 HA ASN A 5 0.994 -14.027 -5.229 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.786 -14.834 -7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.948 -14.894 -7.407 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.426 -11.385 -7.818 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.162 -12.923 -7.357 1.00 0.00 H new ATOM 84 N LYS A 6 -2.176 -14.987 -4.764 1.00 0.00 N ATOM 85 CA LYS A 6 -3.344 -14.758 -3.872 1.00 0.00 C ATOM 86 C LYS A 6 -4.028 -16.140 -3.565 1.00 0.00 C ATOM 87 O LYS A 6 -4.794 -16.608 -4.423 1.00 0.00 O ATOM 88 CB LYS A 6 -4.305 -13.715 -4.511 1.00 0.00 C ATOM 89 CG LYS A 6 -5.435 -13.234 -3.567 1.00 0.00 C ATOM 90 CD LYS A 6 -6.434 -12.295 -4.278 1.00 0.00 C ATOM 91 CE LYS A 6 -7.556 -11.751 -3.369 1.00 0.00 C ATOM 92 NZ LYS A 6 -7.059 -10.634 -2.515 1.00 0.00 N ATOM 0 H LYS A 6 -2.325 -15.721 -5.456 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.031 -14.334 -2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.724 -12.851 -4.834 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.753 -14.150 -5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.970 -14.099 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.997 -12.716 -2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.885 -11.453 -4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.887 -12.831 -5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.388 -11.403 -3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.939 -12.553 -2.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.833 -10.286 -1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.281 -10.975 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.716 -9.861 -3.120 1.00 0.00 H new ATOM 106 N PRO A 7 -3.824 -16.808 -2.387 1.00 0.00 N ATOM 107 CA PRO A 7 -4.391 -18.164 -2.131 1.00 0.00 C ATOM 108 C PRO A 7 -5.936 -18.237 -1.906 1.00 0.00 C ATOM 109 O PRO A 7 -6.607 -19.018 -2.586 1.00 0.00 O ATOM 110 CB PRO A 7 -3.532 -18.680 -0.956 1.00 0.00 C ATOM 111 CG PRO A 7 -2.985 -17.433 -0.259 1.00 0.00 C ATOM 112 CD PRO A 7 -2.794 -16.428 -1.394 1.00 0.00 C ATOM 0 HA PRO A 7 -4.328 -18.800 -3.014 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.129 -19.281 -0.270 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.722 -19.315 -1.314 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.680 -17.059 0.493 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.045 -17.641 0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.932 -15.404 -1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.791 -16.489 -1.816 1.00 0.00 H new ATOM 120 N ARG A 8 -6.509 -17.441 -0.980 1.00 0.00 N ATOM 121 CA ARG A 8 -7.974 -17.451 -0.707 1.00 0.00 C ATOM 122 C ARG A 8 -8.801 -16.650 -1.771 1.00 0.00 C ATOM 123 O ARG A 8 -8.591 -15.449 -1.984 1.00 0.00 O ATOM 124 CB ARG A 8 -8.267 -17.050 0.766 1.00 0.00 C ATOM 125 CG ARG A 8 -8.009 -15.585 1.202 1.00 0.00 C ATOM 126 CD ARG A 8 -8.396 -15.356 2.675 1.00 0.00 C ATOM 127 NE ARG A 8 -8.166 -13.935 3.054 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.404 -13.413 4.259 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.868 -14.105 5.271 1.00 0.00 N ATOM 130 NH2 ARG A 8 -8.162 -12.147 4.444 1.00 0.00 N ATOM 0 H ARG A 8 -5.986 -16.781 -0.405 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.327 -18.476 -0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.314 -17.276 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.671 -17.697 1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.956 -15.342 1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.580 -14.909 0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.444 -15.615 2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.809 -16.011 3.319 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.797 -13.311 2.336 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.067 -15.099 5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.030 -13.649 6.169 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.799 -11.580 3.678 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.335 -11.723 5.355 1.00 0.00 H new ATOM 144 N ARG A 9 -9.736 -17.345 -2.440 1.00 0.00 N ATOM 145 CA ARG A 9 -10.560 -16.775 -3.541 1.00 0.00 C ATOM 146 C ARG A 9 -12.079 -16.995 -3.203 1.00 0.00 C ATOM 147 O ARG A 9 -12.488 -18.160 -3.138 1.00 0.00 O ATOM 148 CB ARG A 9 -10.171 -17.443 -4.891 1.00 0.00 C ATOM 149 CG ARG A 9 -8.727 -17.162 -5.378 1.00 0.00 C ATOM 150 CD ARG A 9 -8.428 -17.819 -6.733 1.00 0.00 C ATOM 151 NE ARG A 9 -7.003 -17.575 -7.082 1.00 0.00 N ATOM 152 CZ ARG A 9 -6.440 -17.856 -8.257 1.00 0.00 C ATOM 153 NH1 ARG A 9 -7.092 -18.372 -9.271 1.00 0.00 N ATOM 154 NH2 ARG A 9 -5.172 -17.606 -8.405 1.00 0.00 N ATOM 0 H ARG A 9 -9.949 -18.322 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.377 -15.705 -3.639 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.301 -18.521 -4.795 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.868 -17.105 -5.658 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.577 -16.085 -5.458 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.018 -17.528 -4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.626 -18.890 -6.685 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.081 -17.408 -7.503 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.409 -17.159 -6.365 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.087 -18.581 -9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.604 -18.565 -10.146 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.638 -17.206 -7.634 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.712 -17.810 -9.292 1.00 0.00 H new ATOM 168 N PRO A 10 -12.951 -15.964 -2.978 1.00 0.00 N ATOM 169 CA PRO A 10 -14.362 -16.192 -2.541 1.00 0.00 C ATOM 170 C PRO A 10 -15.360 -16.784 -3.591 1.00 0.00 C ATOM 171 O PRO A 10 -16.158 -17.656 -3.239 1.00 0.00 O ATOM 172 CB PRO A 10 -14.757 -14.803 -1.998 1.00 0.00 C ATOM 173 CG PRO A 10 -13.891 -13.804 -2.770 1.00 0.00 C ATOM 174 CD PRO A 10 -12.567 -14.538 -2.987 1.00 0.00 C ATOM 0 HA PRO A 10 -14.422 -16.998 -1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -15.818 -14.607 -2.155 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.575 -14.734 -0.925 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.352 -13.528 -3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.747 -12.883 -2.205 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.102 -14.255 -3.931 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.850 -14.312 -2.198 1.00 0.00 H new ATOM 182 N TYR A 11 -15.327 -16.323 -4.855 1.00 0.00 N ATOM 183 CA TYR A 11 -16.142 -16.907 -5.955 1.00 0.00 C ATOM 184 C TYR A 11 -15.411 -18.098 -6.662 1.00 0.00 C ATOM 185 O TYR A 11 -14.243 -17.994 -7.052 1.00 0.00 O ATOM 186 CB TYR A 11 -16.609 -15.785 -6.931 1.00 0.00 C ATOM 187 CG TYR A 11 -15.544 -15.026 -7.751 1.00 0.00 C ATOM 188 CD1 TYR A 11 -15.137 -15.510 -9.000 1.00 0.00 C ATOM 189 CD2 TYR A 11 -14.988 -13.839 -7.263 1.00 0.00 C ATOM 190 CE1 TYR A 11 -14.182 -14.821 -9.744 1.00 0.00 C ATOM 191 CE2 TYR A 11 -14.035 -13.149 -8.010 1.00 0.00 C ATOM 192 CZ TYR A 11 -13.634 -13.642 -9.250 1.00 0.00 C ATOM 193 OH TYR A 11 -12.704 -12.964 -9.992 1.00 0.00 O ATOM 0 H TYR A 11 -14.742 -15.541 -5.149 1.00 0.00 H new ATOM 0 HA TYR A 11 -17.042 -17.350 -5.529 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -17.312 -16.230 -7.635 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -17.164 -15.050 -6.348 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -15.566 -16.422 -9.389 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.299 -13.455 -6.303 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.867 -15.202 -10.704 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.608 -12.233 -7.628 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.421 -12.161 -9.507 1.00 0.00 H new ATOM 203 N ILE A 12 -16.125 -19.222 -6.842 1.00 0.00 N ATOM 204 CA ILE A 12 -15.604 -20.413 -7.584 1.00 0.00 C ATOM 205 C ILE A 12 -16.363 -20.442 -8.954 1.00 0.00 C ATOM 206 O ILE A 12 -17.550 -20.782 -9.001 1.00 0.00 O ATOM 207 CB ILE A 12 -15.743 -21.723 -6.721 1.00 0.00 C ATOM 208 CG1 ILE A 12 -14.951 -21.666 -5.375 1.00 0.00 C ATOM 209 CG2 ILE A 12 -15.299 -22.985 -7.510 1.00 0.00 C ATOM 210 CD1 ILE A 12 -15.376 -22.700 -4.317 1.00 0.00 C ATOM 0 H ILE A 12 -17.073 -19.344 -6.486 1.00 0.00 H new ATOM 0 HA ILE A 12 -14.534 -20.349 -7.781 1.00 0.00 H new ATOM 0 HB ILE A 12 -16.805 -21.790 -6.486 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -13.891 -21.805 -5.590 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -15.062 -20.669 -4.949 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -15.410 -23.867 -6.879 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -15.919 -23.095 -8.400 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -14.255 -22.880 -7.806 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -14.766 -22.576 -3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -16.426 -22.551 -4.064 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -15.237 -23.705 -4.715 1.00 0.00 H new ATOM 222 N LEU A 13 -15.668 -20.067 -10.043 1.00 0.00 N ATOM 223 CA LEU A 13 -16.242 -20.032 -11.418 1.00 0.00 C ATOM 224 C LEU A 13 -15.638 -21.193 -12.263 1.00 0.00 C ATOM 225 O LEU A 13 -16.411 -22.064 -12.727 1.00 0.00 O ATOM 226 CB LEU A 13 -15.989 -18.605 -11.996 1.00 0.00 C ATOM 227 CG LEU A 13 -16.824 -18.168 -13.233 1.00 0.00 C ATOM 228 CD1 LEU A 13 -16.705 -16.647 -13.441 1.00 0.00 C ATOM 229 CD2 LEU A 13 -16.413 -18.873 -14.539 1.00 0.00 C ATOM 230 OXT LEU A 13 -14.400 -21.236 -12.476 1.00 0.00 O ATOM 0 H LEU A 13 -14.691 -19.778 -10.004 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.319 -20.200 -11.429 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.168 -17.884 -11.199 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -14.934 -18.532 -12.261 1.00 0.00 H new ATOM 0 HG LEU A 13 -17.852 -18.458 -13.014 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -17.293 -16.351 -14.310 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.077 -16.129 -12.557 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -15.660 -16.383 -13.604 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -17.039 -18.517 -15.357 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -15.369 -18.652 -14.759 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -16.540 -19.950 -14.427 1.00 0.00 H new TER 243 LEU A 13