USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot -109:sc= 0.131 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.85! C(o=-1.9!,f=-3.2!) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.303 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -47:sc= 0.541 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -8.218 11.362 3.906 1.00 0.00 N HETATM 2 CA PCA A 1 -7.201 10.354 3.605 1.00 0.00 C HETATM 3 CB PCA A 1 -6.504 10.219 4.978 1.00 0.00 C HETATM 4 CG PCA A 1 -7.115 11.101 5.961 1.00 0.00 C HETATM 5 CD PCA A 1 -8.225 11.815 5.186 1.00 0.00 C HETATM 6 OE PCA A 1 -8.985 12.657 5.665 1.00 0.00 O HETATM 7 C PCA A 1 -7.816 9.027 3.166 1.00 0.00 C HETATM 8 O PCA A 1 -8.880 8.636 3.658 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.755 12.246 4.200 1.00 0.00 H new HETATM 0 HA PCA A 1 -6.541 10.627 2.782 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -6.566 9.187 5.322 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -5.445 10.458 4.878 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -7.516 10.540 6.805 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -6.392 11.810 6.364 1.00 0.00 H new ATOM 15 N GLY A 2 -7.135 8.347 2.239 1.00 0.00 N ATOM 16 CA GLY A 2 -7.611 7.067 1.733 1.00 0.00 C ATOM 17 C GLY A 2 -6.479 6.111 1.417 1.00 0.00 C ATOM 18 O GLY A 2 -6.333 5.674 0.271 1.00 0.00 O ATOM 0 H GLY A 2 -6.257 8.664 1.828 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.272 6.611 2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.204 7.233 0.833 1.00 0.00 H new ATOM 22 N CYS A 3 -5.679 5.789 2.439 1.00 0.00 N ATOM 23 CA CYS A 3 -4.545 4.878 2.287 1.00 0.00 C ATOM 24 C CYS A 3 -4.902 3.473 2.776 1.00 0.00 C ATOM 25 O CYS A 3 -5.815 3.308 3.591 1.00 0.00 O ATOM 26 CB CYS A 3 -3.331 5.413 3.051 1.00 0.00 C ATOM 27 SG CYS A 3 -3.580 5.560 4.851 1.00 0.00 S ATOM 0 H CYS A 3 -5.799 6.150 3.385 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.297 4.816 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.482 4.755 2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.068 6.392 2.651 1.00 0.00 H new ATOM 32 N ALA A 4 -4.173 2.467 2.272 1.00 0.00 N ATOM 33 CA ALA A 4 -4.409 1.072 2.646 1.00 0.00 C ATOM 34 C ALA A 4 -3.540 0.636 3.819 1.00 0.00 C ATOM 35 O ALA A 4 -2.411 1.114 3.984 1.00 0.00 O ATOM 36 CB ALA A 4 -4.157 0.154 1.462 1.00 0.00 C ATOM 0 H ALA A 4 -3.414 2.598 1.603 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.452 0.999 2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.337 -0.879 1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.829 0.420 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.124 0.262 1.131 1.00 0.00 H new ATOM 42 N PHE A 5 -4.093 -0.275 4.629 1.00 0.00 N ATOM 43 CA PHE A 5 -3.397 -0.833 5.795 1.00 0.00 C ATOM 44 C PHE A 5 -2.533 -2.036 5.381 1.00 0.00 C ATOM 45 O PHE A 5 -2.532 -2.432 4.213 1.00 0.00 O ATOM 46 CB PHE A 5 -4.416 -1.254 6.875 1.00 0.00 C ATOM 47 CG PHE A 5 -5.598 -0.332 6.991 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.554 0.781 7.814 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.746 -0.576 6.257 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.637 1.632 7.902 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.829 0.272 6.339 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.775 1.377 7.162 1.00 0.00 C ATOM 0 H PHE A 5 -5.034 -0.646 4.495 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.745 -0.064 6.209 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.773 -2.259 6.652 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.910 -1.302 7.839 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.665 0.985 8.392 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.793 -1.441 5.612 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.595 2.496 8.549 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.718 0.072 5.760 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.623 2.043 7.228 1.00 0.00 H new ATOM 62 N GLU A 6 -1.803 -2.610 6.348 1.00 0.00 N ATOM 63 CA GLU A 6 -0.924 -3.764 6.107 1.00 0.00 C ATOM 64 C GLU A 6 -1.726 -5.062 5.930 1.00 0.00 C ATOM 65 O GLU A 6 -2.667 -5.328 6.684 1.00 0.00 O ATOM 66 CB GLU A 6 0.062 -3.916 7.277 1.00 0.00 C ATOM 67 CG GLU A 6 1.291 -4.767 6.965 1.00 0.00 C ATOM 68 CD GLU A 6 2.196 -4.945 8.168 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.897 -3.978 8.532 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.201 -6.050 8.749 1.00 0.00 O ATOM 0 H GLU A 6 -1.805 -2.289 7.316 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.377 -3.582 5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.392 -2.925 7.588 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.464 -4.357 8.124 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.970 -5.746 6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.855 -4.302 6.156 1.00 0.00 H new ATOM 77 N GLY A 7 -1.333 -5.852 4.923 1.00 0.00 N ATOM 78 CA GLY A 7 -1.992 -7.127 4.652 1.00 0.00 C ATOM 79 C GLY A 7 -3.092 -7.053 3.600 1.00 0.00 C ATOM 80 O GLY A 7 -3.840 -8.021 3.429 1.00 0.00 O ATOM 0 H GLY A 7 -0.566 -5.629 4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.242 -7.848 4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.418 -7.507 5.580 1.00 0.00 H new ATOM 84 N GLU A 8 -3.197 -5.916 2.898 1.00 0.00 N ATOM 85 CA GLU A 8 -4.218 -5.739 1.857 1.00 0.00 C ATOM 86 C GLU A 8 -3.612 -5.149 0.570 1.00 0.00 C ATOM 87 O GLU A 8 -2.414 -4.842 0.521 1.00 0.00 O ATOM 88 CB GLU A 8 -5.397 -4.878 2.382 1.00 0.00 C ATOM 89 CG GLU A 8 -5.025 -3.472 2.846 1.00 0.00 C ATOM 90 CD GLU A 8 -6.227 -2.678 3.316 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.720 -2.952 4.431 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.679 -1.785 2.569 1.00 0.00 O ATOM 0 H GLU A 8 -2.589 -5.108 3.032 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.613 -6.722 1.603 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.144 -4.796 1.593 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.867 -5.404 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.300 -3.541 3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.539 -2.940 2.028 1.00 0.00 H new ATOM 99 N SER A 9 -4.458 -4.996 -0.463 1.00 0.00 N ATOM 100 CA SER A 9 -4.036 -4.459 -1.760 1.00 0.00 C ATOM 101 C SER A 9 -4.141 -2.935 -1.798 1.00 0.00 C ATOM 102 O SER A 9 -5.034 -2.349 -1.179 1.00 0.00 O ATOM 103 CB SER A 9 -4.880 -5.065 -2.882 1.00 0.00 C ATOM 104 OG SER A 9 -4.743 -6.475 -2.919 1.00 0.00 O ATOM 0 H SER A 9 -5.447 -5.241 -0.419 1.00 0.00 H new ATOM 0 HA SER A 9 -2.990 -4.729 -1.905 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.928 -4.802 -2.736 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.576 -4.642 -3.839 1.00 0.00 H new ATOM 0 HG SER A 9 -5.294 -6.838 -3.644 1.00 0.00 H new ATOM 110 N CYS A 10 -3.215 -2.312 -2.535 1.00 0.00 N ATOM 111 CA CYS A 10 -3.162 -0.856 -2.679 1.00 0.00 C ATOM 112 C CYS A 10 -2.857 -0.467 -4.126 1.00 0.00 C ATOM 113 O CYS A 10 -1.898 -0.972 -4.721 1.00 0.00 O ATOM 114 CB CYS A 10 -2.095 -0.274 -1.741 1.00 0.00 C ATOM 115 SG CYS A 10 -0.500 -1.158 -1.808 1.00 0.00 S ATOM 0 H CYS A 10 -2.483 -2.804 -3.047 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.136 -0.446 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.931 0.773 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.471 -0.298 -0.718 1.00 0.00 H new ATOM 120 N ASN A 11 -3.687 0.422 -4.684 1.00 0.00 N ATOM 121 CA ASN A 11 -3.518 0.894 -6.061 1.00 0.00 C ATOM 122 C ASN A 11 -2.858 2.270 -6.087 1.00 0.00 C ATOM 123 O ASN A 11 -3.413 3.247 -5.576 1.00 0.00 O ATOM 124 CB ASN A 11 -4.865 0.939 -6.786 1.00 0.00 C ATOM 125 CG ASN A 11 -5.140 -0.328 -7.570 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.768 -1.261 -7.069 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.663 -0.369 -8.809 1.00 0.00 N ATOM 0 H ASN A 11 -4.486 0.830 -4.199 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.867 0.190 -6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.662 1.093 -6.058 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.882 1.793 -7.463 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.812 -1.197 -9.386 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.148 0.428 -9.184 1.00 0.00 H new ATOM 134 N VAL A 12 -1.681 2.340 -6.727 1.00 0.00 N ATOM 135 CA VAL A 12 -0.896 3.591 -6.823 1.00 0.00 C ATOM 136 C VAL A 12 -1.525 4.629 -7.782 1.00 0.00 C ATOM 137 O VAL A 12 -0.906 5.656 -8.086 1.00 0.00 O ATOM 138 CB VAL A 12 0.586 3.315 -7.245 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.313 2.506 -6.177 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.681 2.604 -8.599 1.00 0.00 C ATOM 0 H VAL A 12 -1.245 1.542 -7.190 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.908 4.017 -5.820 1.00 0.00 H new ATOM 0 HB VAL A 12 1.070 4.286 -7.348 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.341 2.327 -6.493 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.313 3.060 -5.238 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.806 1.552 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.728 2.435 -8.848 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.162 1.647 -8.545 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.221 3.224 -9.368 1.00 0.00 H new ATOM 150 N GLN A 13 -2.755 4.359 -8.233 1.00 0.00 N ATOM 151 CA GLN A 13 -3.456 5.249 -9.155 1.00 0.00 C ATOM 152 C GLN A 13 -4.521 6.087 -8.434 1.00 0.00 C ATOM 153 O GLN A 13 -4.808 7.213 -8.852 1.00 0.00 O ATOM 154 CB GLN A 13 -4.100 4.421 -10.280 1.00 0.00 C ATOM 155 CG GLN A 13 -4.292 5.175 -11.595 1.00 0.00 C ATOM 156 CD GLN A 13 -3.014 5.284 -12.410 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.249 6.237 -12.262 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.780 4.305 -13.275 1.00 0.00 N ATOM 0 H GLN A 13 -3.284 3.527 -7.971 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.729 5.941 -9.580 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.481 3.543 -10.467 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.070 4.060 -9.938 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.053 4.669 -12.189 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.667 6.176 -11.382 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.442 3.534 -13.364 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.938 4.323 -13.850 1.00 0.00 H new ATOM 167 N PHE A 14 -5.100 5.535 -7.354 1.00 0.00 N ATOM 168 CA PHE A 14 -6.157 6.227 -6.590 1.00 0.00 C ATOM 169 C PHE A 14 -6.149 5.865 -5.099 1.00 0.00 C ATOM 170 O PHE A 14 -6.587 6.670 -4.272 1.00 0.00 O ATOM 171 CB PHE A 14 -7.551 5.917 -7.181 1.00 0.00 C ATOM 172 CG PHE A 14 -7.690 4.513 -7.710 1.00 0.00 C ATOM 173 CD1 PHE A 14 -8.071 3.475 -6.877 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.409 4.236 -9.037 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.172 2.186 -7.359 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.503 2.948 -9.523 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.885 1.922 -8.683 1.00 0.00 C ATOM 0 H PHE A 14 -4.856 4.614 -6.990 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.944 7.293 -6.675 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.306 6.082 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.758 6.621 -7.987 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.291 3.676 -5.839 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.113 5.037 -9.699 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.475 1.385 -6.701 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.278 2.743 -10.559 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.959 0.913 -9.061 1.00 0.00 H new ATOM 187 N TYR A 15 -5.655 4.666 -4.756 1.00 0.00 N ATOM 188 CA TYR A 15 -5.632 4.218 -3.360 1.00 0.00 C ATOM 189 C TYR A 15 -4.209 3.806 -2.917 1.00 0.00 C ATOM 190 O TYR A 15 -3.837 2.632 -3.038 1.00 0.00 O ATOM 191 CB TYR A 15 -6.629 3.060 -3.171 1.00 0.00 C ATOM 192 CG TYR A 15 -7.111 2.867 -1.744 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.083 3.698 -1.197 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.597 1.849 -0.951 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.527 3.519 0.100 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.037 1.665 0.346 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.001 2.502 0.866 1.00 0.00 C ATOM 198 OH TYR A 15 -8.441 2.321 2.158 1.00 0.00 O ATOM 0 H TYR A 15 -5.270 3.996 -5.421 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.933 5.052 -2.725 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.493 3.234 -3.812 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.161 2.136 -3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.498 4.496 -1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.842 1.191 -1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.282 4.173 0.510 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.627 0.869 0.950 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.734 2.583 2.784 1.00 0.00 H new ATOM 208 N PRO A 16 -3.376 4.770 -2.414 1.00 0.00 N ATOM 209 CA PRO A 16 -2.005 4.467 -1.957 1.00 0.00 C ATOM 210 C PRO A 16 -1.976 3.790 -0.574 1.00 0.00 C ATOM 211 O PRO A 16 -3.026 3.591 0.041 1.00 0.00 O ATOM 212 CB PRO A 16 -1.340 5.851 -1.915 1.00 0.00 C ATOM 213 CG PRO A 16 -2.447 6.825 -1.680 1.00 0.00 C ATOM 214 CD PRO A 16 -3.692 6.219 -2.278 1.00 0.00 C ATOM 0 HA PRO A 16 -1.498 3.758 -2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.597 5.904 -1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.822 6.065 -2.850 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.580 7.010 -0.614 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.223 7.785 -2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.558 6.377 -1.635 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.926 6.666 -3.244 1.00 0.00 H new ATOM 222 N CYS A 17 -0.770 3.436 -0.104 1.00 0.00 N ATOM 223 CA CYS A 17 -0.596 2.785 1.199 1.00 0.00 C ATOM 224 C CYS A 17 -0.401 3.824 2.309 1.00 0.00 C ATOM 225 O CYS A 17 -0.041 4.972 2.030 1.00 0.00 O ATOM 226 CB CYS A 17 0.600 1.830 1.153 1.00 0.00 C ATOM 227 SG CYS A 17 0.603 0.579 2.478 1.00 0.00 S ATOM 0 H CYS A 17 0.101 3.592 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.499 2.216 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.609 1.322 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.519 2.412 1.216 1.00 0.00 H new ATOM 232 N CYS A 18 -0.642 3.412 3.566 1.00 0.00 N ATOM 233 CA CYS A 18 -0.506 4.306 4.726 1.00 0.00 C ATOM 234 C CYS A 18 0.968 4.465 5.162 1.00 0.00 C ATOM 235 O CYS A 18 1.559 3.522 5.703 1.00 0.00 O ATOM 236 CB CYS A 18 -1.350 3.786 5.896 1.00 0.00 C ATOM 237 SG CYS A 18 -3.137 3.706 5.549 1.00 0.00 S ATOM 0 H CYS A 18 -0.932 2.463 3.803 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.868 5.290 4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.999 2.791 6.169 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.187 4.429 6.761 1.00 0.00 H new ATOM 242 N PRO A 19 1.593 5.660 4.916 1.00 0.00 N ATOM 243 CA PRO A 19 2.992 5.918 5.303 1.00 0.00 C ATOM 244 C PRO A 19 3.137 6.370 6.770 1.00 0.00 C ATOM 245 O PRO A 19 2.137 6.520 7.479 1.00 0.00 O ATOM 246 CB PRO A 19 3.406 7.032 4.333 1.00 0.00 C ATOM 247 CG PRO A 19 2.155 7.795 4.036 1.00 0.00 C ATOM 248 CD PRO A 19 1.000 6.836 4.216 1.00 0.00 C ATOM 0 HA PRO A 19 3.612 5.023 5.243 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.162 7.678 4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.838 6.618 3.422 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.056 8.649 4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.175 8.188 3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.200 7.285 4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.569 6.550 3.257 1.00 0.00 H new ATOM 256 N GLY A 20 4.387 6.581 7.204 1.00 0.00 N ATOM 257 CA GLY A 20 4.653 7.014 8.570 1.00 0.00 C ATOM 258 C GLY A 20 5.095 5.879 9.477 1.00 0.00 C ATOM 259 O GLY A 20 5.977 6.064 10.320 1.00 0.00 O ATOM 0 H GLY A 20 5.220 6.458 6.629 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.425 7.783 8.558 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.754 7.472 8.982 1.00 0.00 H new ATOM 263 N LEU A 21 4.477 4.705 9.299 1.00 0.00 N ATOM 264 CA LEU A 21 4.795 3.517 10.102 1.00 0.00 C ATOM 265 C LEU A 21 5.911 2.688 9.459 1.00 0.00 C ATOM 266 O LEU A 21 6.756 2.127 10.163 1.00 0.00 O ATOM 267 CB LEU A 21 3.542 2.648 10.288 1.00 0.00 C ATOM 268 CG LEU A 21 2.406 3.284 11.101 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.060 2.746 10.641 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.596 3.025 12.591 1.00 0.00 C ATOM 0 H LEU A 21 3.749 4.552 8.601 1.00 0.00 H new ATOM 0 HA LEU A 21 5.145 3.860 11.076 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.156 2.384 9.303 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.836 1.718 10.775 1.00 0.00 H new ATOM 0 HG LEU A 21 2.429 4.361 10.934 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.265 3.206 11.227 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.916 2.980 9.586 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.034 1.665 10.780 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.779 3.485 13.147 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.601 1.951 12.776 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.544 3.454 12.917 1.00 0.00 H new ATOM 282 N GLY A 22 5.899 2.619 8.122 1.00 0.00 N ATOM 283 CA GLY A 22 6.904 1.861 7.389 1.00 0.00 C ATOM 284 C GLY A 22 6.290 0.787 6.513 1.00 0.00 C ATOM 285 O GLY A 22 6.687 -0.380 6.586 1.00 0.00 O ATOM 0 H GLY A 22 5.205 3.079 7.533 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.489 2.541 6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.594 1.400 8.095 1.00 0.00 H new ATOM 289 N LEU A 23 5.322 1.190 5.684 1.00 0.00 N ATOM 290 CA LEU A 23 4.630 0.267 4.782 1.00 0.00 C ATOM 291 C LEU A 23 4.932 0.599 3.325 1.00 0.00 C ATOM 292 O LEU A 23 5.159 1.763 2.980 1.00 0.00 O ATOM 293 CB LEU A 23 3.111 0.314 5.022 1.00 0.00 C ATOM 294 CG LEU A 23 2.640 -0.056 6.439 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.254 0.513 6.699 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.629 -1.567 6.636 1.00 0.00 C ATOM 0 H LEU A 23 4.999 2.155 5.620 1.00 0.00 H new ATOM 0 HA LEU A 23 4.993 -0.739 4.992 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.758 1.320 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.630 -0.360 4.313 1.00 0.00 H new ATOM 0 HG LEU A 23 3.343 0.376 7.151 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.933 0.244 7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.283 1.599 6.606 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.551 0.105 5.973 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.292 -1.800 7.646 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.952 -2.023 5.914 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.635 -1.960 6.489 1.00 0.00 H new ATOM 308 N THR A 24 4.932 -0.435 2.479 1.00 0.00 N ATOM 309 CA THR A 24 5.206 -0.275 1.048 1.00 0.00 C ATOM 310 C THR A 24 4.265 -1.142 0.200 1.00 0.00 C ATOM 311 O THR A 24 3.796 -2.191 0.655 1.00 0.00 O ATOM 312 CB THR A 24 6.698 -0.592 0.709 1.00 0.00 C ATOM 313 OG1 THR A 24 6.943 -0.391 -0.690 1.00 0.00 O ATOM 314 CG2 THR A 24 7.103 -2.020 1.093 1.00 0.00 C ATOM 0 H THR A 24 4.744 -1.397 2.762 1.00 0.00 H new ATOM 0 HA THR A 24 5.021 0.771 0.801 1.00 0.00 H new ATOM 0 HB THR A 24 7.304 0.094 1.301 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.881 -0.591 -0.890 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.149 -2.183 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.968 -2.161 2.165 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.480 -2.733 0.552 1.00 0.00 H new ATOM 322 N CYS A 25 4.003 -0.685 -1.031 1.00 0.00 N ATOM 323 CA CYS A 25 3.137 -1.398 -1.968 1.00 0.00 C ATOM 324 C CYS A 25 3.969 -2.247 -2.930 1.00 0.00 C ATOM 325 O CYS A 25 4.842 -1.725 -3.633 1.00 0.00 O ATOM 326 CB CYS A 25 2.279 -0.401 -2.753 1.00 0.00 C ATOM 327 SG CYS A 25 0.896 0.315 -1.804 1.00 0.00 S ATOM 0 H CYS A 25 4.385 0.186 -1.401 1.00 0.00 H new ATOM 0 HA CYS A 25 2.483 -2.060 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.917 0.408 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.878 -0.901 -3.635 1.00 0.00 H new ATOM 332 N ILE A 26 3.697 -3.556 -2.947 1.00 0.00 N ATOM 333 CA ILE A 26 4.419 -4.491 -3.816 1.00 0.00 C ATOM 334 C ILE A 26 3.424 -5.323 -4.655 1.00 0.00 C ATOM 335 O ILE A 26 2.561 -5.996 -4.084 1.00 0.00 O ATOM 336 CB ILE A 26 5.358 -5.432 -2.992 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.334 -4.603 -2.136 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.145 -6.377 -3.909 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.700 -5.246 -0.812 1.00 0.00 C ATOM 0 H ILE A 26 2.980 -3.993 -2.367 1.00 0.00 H new ATOM 0 HA ILE A 26 5.045 -3.904 -4.489 1.00 0.00 H new ATOM 0 HB ILE A 26 4.729 -6.035 -2.337 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.246 -4.431 -2.708 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.891 -3.626 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.788 -7.018 -3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.450 -6.994 -4.479 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.757 -5.792 -4.595 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.390 -4.598 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.798 -5.393 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.175 -6.210 -0.995 1.00 0.00 H new ATOM 351 N PRO A 27 3.530 -5.296 -6.025 1.00 0.00 N ATOM 352 CA PRO A 27 4.542 -4.519 -6.775 1.00 0.00 C ATOM 353 C PRO A 27 4.218 -3.022 -6.824 1.00 0.00 C ATOM 354 O PRO A 27 5.115 -2.184 -6.684 1.00 0.00 O ATOM 355 CB PRO A 27 4.499 -5.116 -8.194 1.00 0.00 C ATOM 356 CG PRO A 27 3.517 -6.244 -8.156 1.00 0.00 C ATOM 357 CD PRO A 27 2.647 -6.027 -6.952 1.00 0.00 C ATOM 0 HA PRO A 27 5.521 -4.587 -6.301 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.196 -4.363 -8.922 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.485 -5.471 -8.495 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.918 -6.265 -9.066 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.032 -7.202 -8.092 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.756 -5.450 -7.198 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.308 -6.971 -6.525 1.00 0.00 H new ATOM 365 N GLY A 28 2.929 -2.703 -7.023 1.00 0.00 N ATOM 366 CA GLY A 28 2.488 -1.317 -7.089 1.00 0.00 C ATOM 367 C GLY A 28 2.528 -0.749 -8.498 1.00 0.00 C ATOM 368 O GLY A 28 2.796 0.442 -8.678 1.00 0.00 O ATOM 0 H GLY A 28 2.183 -3.389 -7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.471 -1.246 -6.703 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.118 -0.709 -6.440 1.00 0.00 H new ATOM 372 N ASN A 29 2.276 -1.608 -9.498 1.00 0.00 N ATOM 373 CA ASN A 29 2.277 -1.192 -10.906 1.00 0.00 C ATOM 374 C ASN A 29 1.199 -1.948 -11.717 1.00 0.00 C ATOM 375 O ASN A 29 1.514 -2.925 -12.409 1.00 0.00 O ATOM 376 CB ASN A 29 3.678 -1.362 -11.543 1.00 0.00 C ATOM 377 CG ASN A 29 4.334 -2.707 -11.251 1.00 0.00 C ATOM 378 OD1 ASN A 29 5.008 -2.872 -10.235 1.00 0.00 O ATOM 379 ND2 ASN A 29 4.142 -3.668 -12.146 1.00 0.00 N ATOM 0 H ASN A 29 2.069 -2.596 -9.355 1.00 0.00 H new ATOM 0 HA ASN A 29 2.028 -0.131 -10.934 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.592 -1.238 -12.623 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.329 -0.566 -11.182 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.561 -4.587 -12.005 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.575 -3.487 -12.975 1.00 0.00 H new ATOM 386 N PRO A 30 -0.103 -1.532 -11.631 1.00 0.00 N ATOM 387 CA PRO A 30 -0.572 -0.399 -10.806 1.00 0.00 C ATOM 388 C PRO A 30 -0.970 -0.803 -9.373 1.00 0.00 C ATOM 389 O PRO A 30 -0.916 0.018 -8.451 1.00 0.00 O ATOM 390 CB PRO A 30 -1.794 0.094 -11.586 1.00 0.00 C ATOM 391 CG PRO A 30 -2.321 -1.092 -12.343 1.00 0.00 C ATOM 392 CD PRO A 30 -1.225 -2.138 -12.385 1.00 0.00 C ATOM 0 HA PRO A 30 0.209 0.348 -10.660 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.552 0.491 -10.910 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.521 0.900 -12.268 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.211 -1.491 -11.857 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.612 -0.802 -13.353 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.551 -3.073 -11.928 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.935 -2.368 -13.410 1.00 0.00 H new ATOM 400 N ASP A 31 -1.374 -2.070 -9.212 1.00 0.00 N ATOM 401 CA ASP A 31 -1.799 -2.605 -7.913 1.00 0.00 C ATOM 402 C ASP A 31 -0.631 -3.231 -7.143 1.00 0.00 C ATOM 403 O ASP A 31 0.354 -3.678 -7.742 1.00 0.00 O ATOM 404 CB ASP A 31 -2.941 -3.629 -8.092 1.00 0.00 C ATOM 405 CG ASP A 31 -2.630 -4.731 -9.099 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.083 -5.776 -8.687 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.936 -4.545 -10.296 1.00 0.00 O ATOM 0 H ASP A 31 -1.415 -2.748 -9.973 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.169 -1.767 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.162 -4.084 -7.127 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.841 -3.103 -8.410 1.00 0.00 H new ATOM 412 N GLY A 32 -0.759 -3.243 -5.812 1.00 0.00 N ATOM 413 CA GLY A 32 0.266 -3.815 -4.954 1.00 0.00 C ATOM 414 C GLY A 32 -0.276 -4.248 -3.606 1.00 0.00 C ATOM 415 O GLY A 32 -1.490 -4.241 -3.386 1.00 0.00 O ATOM 0 H GLY A 32 -1.563 -2.862 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.715 -4.673 -5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.059 -3.083 -4.804 1.00 0.00 H new ATOM 419 N THR A 33 0.634 -4.638 -2.712 1.00 0.00 N ATOM 420 CA THR A 33 0.271 -5.076 -1.365 1.00 0.00 C ATOM 421 C THR A 33 1.064 -4.282 -0.329 1.00 0.00 C ATOM 422 O THR A 33 2.224 -3.930 -0.567 1.00 0.00 O ATOM 423 CB THR A 33 0.530 -6.590 -1.164 1.00 0.00 C ATOM 424 OG1 THR A 33 0.382 -7.291 -2.406 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.434 -7.185 -0.141 1.00 0.00 C ATOM 0 H THR A 33 1.636 -4.659 -2.900 1.00 0.00 H new ATOM 0 HA THR A 33 -0.796 -4.896 -1.236 1.00 0.00 H new ATOM 0 HB THR A 33 1.550 -6.702 -0.796 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.127 -7.064 -3.001 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.227 -8.249 -0.022 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.305 -6.681 0.817 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.459 -7.051 -0.486 1.00 0.00 H new ATOM 433 N CYS A 34 0.431 -4.007 0.817 1.00 0.00 N ATOM 434 CA CYS A 34 1.073 -3.247 1.891 1.00 0.00 C ATOM 435 C CYS A 34 1.813 -4.161 2.869 1.00 0.00 C ATOM 436 O CYS A 34 1.198 -4.973 3.575 1.00 0.00 O ATOM 437 CB CYS A 34 0.042 -2.397 2.637 1.00 0.00 C ATOM 438 SG CYS A 34 -0.522 -0.930 1.716 1.00 0.00 S ATOM 0 H CYS A 34 -0.524 -4.300 1.023 1.00 0.00 H new ATOM 0 HA CYS A 34 1.810 -2.589 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.822 -3.018 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.472 -2.074 3.585 1.00 0.00 H new ATOM 443 N TYR A 35 3.142 -4.017 2.885 1.00 0.00 N ATOM 444 CA TYR A 35 4.012 -4.796 3.767 1.00 0.00 C ATOM 445 C TYR A 35 4.894 -3.867 4.603 1.00 0.00 C ATOM 446 O TYR A 35 5.134 -2.718 4.219 1.00 0.00 O ATOM 447 CB TYR A 35 4.888 -5.758 2.951 1.00 0.00 C ATOM 448 CG TYR A 35 4.189 -7.038 2.532 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.957 -8.062 3.448 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.771 -7.230 1.220 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.329 -9.232 3.068 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.141 -8.399 0.834 1.00 0.00 C ATOM 453 CZ TYR A 35 2.923 -9.395 1.761 1.00 0.00 C ATOM 454 OH TYR A 35 2.297 -10.560 1.380 1.00 0.00 O ATOM 0 H TYR A 35 3.642 -3.359 2.288 1.00 0.00 H new ATOM 0 HA TYR A 35 3.382 -5.381 4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.240 -5.241 2.058 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.769 -6.015 3.539 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.274 -7.939 4.473 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.941 -6.453 0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.157 -10.015 3.791 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.821 -8.531 -0.189 1.00 0.00 H new ATOM 0 HH TYR A 35 2.074 -10.515 0.427 1.00 0.00 H new ATOM 464 N TYR A 36 5.375 -4.378 5.743 1.00 0.00 N ATOM 465 CA TYR A 36 6.230 -3.604 6.647 1.00 0.00 C ATOM 466 C TYR A 36 7.710 -3.829 6.329 1.00 0.00 C ATOM 467 O TYR A 36 8.147 -4.970 6.150 1.00 0.00 O ATOM 468 CB TYR A 36 5.935 -3.986 8.104 1.00 0.00 C ATOM 469 CG TYR A 36 6.356 -2.940 9.119 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.520 -1.877 9.442 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.589 -3.020 9.754 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.902 -0.925 10.367 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.978 -2.071 10.681 1.00 0.00 C ATOM 474 CZ TYR A 36 7.131 -1.026 10.983 1.00 0.00 C ATOM 475 OH TYR A 36 7.515 -0.080 11.905 1.00 0.00 O ATOM 0 H TYR A 36 5.185 -5.328 6.061 1.00 0.00 H new ATOM 0 HA TYR A 36 6.011 -2.546 6.504 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.866 -4.169 8.210 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.443 -4.923 8.332 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.556 -1.794 8.962 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.255 -3.837 9.520 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.241 -0.105 10.607 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.940 -2.148 11.166 1.00 0.00 H new ATOM 0 HH TYR A 36 7.339 0.815 11.548 1.00 0.00 H new ATOM 485 N LEU A 37 8.464 -2.727 6.262 1.00 0.00 N ATOM 486 CA LEU A 37 9.897 -2.775 5.971 1.00 0.00 C ATOM 487 C LEU A 37 10.718 -2.685 7.257 1.00 0.00 C ATOM 488 O LEU A 37 10.595 -1.667 7.974 1.00 0.00 O ATOM 489 CB LEU A 37 10.289 -1.641 5.009 1.00 0.00 C ATOM 490 CG LEU A 37 9.823 -1.811 3.557 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.674 -0.452 2.891 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.799 -2.678 2.769 1.00 0.00 C ATOM 493 OXT LEU A 37 11.479 -3.635 7.537 1.00 0.00 O ATOM 0 H LEU A 37 8.100 -1.785 6.407 1.00 0.00 H new ATOM 0 HA LEU A 37 10.113 -3.730 5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.883 -0.706 5.394 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.375 -1.544 5.014 1.00 0.00 H new ATOM 0 HG LEU A 37 8.854 -2.310 3.567 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.343 -0.586 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.938 0.141 3.435 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.634 0.064 2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.446 -2.783 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.783 -2.209 2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.867 -3.662 3.232 1.00 0.00 H new TER 505 LEU A 37