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=9.93e-05 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 -110:sc= 0.00628 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=-2.9!) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.247 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -54:sc= 0.516 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.195 7.393 4.419 1.00 0.00 N HETATM 2 CA PCA A 1 -9.876 6.777 4.267 1.00 0.00 C HETATM 3 CB PCA A 1 -10.239 5.278 4.360 1.00 0.00 C HETATM 4 CG PCA A 1 -11.671 5.098 4.549 1.00 0.00 C HETATM 5 CD PCA A 1 -12.227 6.524 4.578 1.00 0.00 C HETATM 6 OE PCA A 1 -13.415 6.810 4.723 1.00 0.00 O HETATM 7 C PCA A 1 -9.237 7.109 2.921 1.00 0.00 C HETATM 8 O PCA A 1 -9.929 7.186 1.901 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.591 7.141 5.347 1.00 0.00 H new HETATM 0 HA PCA A 1 -9.144 7.116 5.000 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -9.922 4.766 3.451 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -9.699 4.820 5.189 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.110 4.516 3.739 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.887 4.567 5.476 1.00 0.00 H new ATOM 15 N GLY A 2 -7.915 7.302 2.935 1.00 0.00 N ATOM 16 CA GLY A 2 -7.180 7.625 1.720 1.00 0.00 C ATOM 17 C GLY A 2 -6.115 6.596 1.391 1.00 0.00 C ATOM 18 O GLY A 2 -6.050 6.107 0.259 1.00 0.00 O ATOM 0 H GLY A 2 -7.338 7.239 3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.878 7.699 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.712 8.603 1.832 1.00 0.00 H new ATOM 22 N CYS A 3 -5.283 6.270 2.386 1.00 0.00 N ATOM 23 CA CYS A 3 -4.205 5.293 2.218 1.00 0.00 C ATOM 24 C CYS A 3 -4.628 3.915 2.731 1.00 0.00 C ATOM 25 O CYS A 3 -5.535 3.808 3.563 1.00 0.00 O ATOM 26 CB CYS A 3 -2.947 5.767 2.950 1.00 0.00 C ATOM 27 SG CYS A 3 -3.159 5.974 4.749 1.00 0.00 S ATOM 0 H CYS A 3 -5.338 6.672 3.322 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.986 5.206 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.145 5.051 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.628 6.717 2.522 1.00 0.00 H new ATOM 32 N ALA A 4 -3.963 2.865 2.228 1.00 0.00 N ATOM 33 CA ALA A 4 -4.267 1.489 2.622 1.00 0.00 C ATOM 34 C ALA A 4 -3.424 1.030 3.806 1.00 0.00 C ATOM 35 O ALA A 4 -2.273 1.453 3.968 1.00 0.00 O ATOM 36 CB ALA A 4 -4.053 0.541 1.454 1.00 0.00 C ATOM 0 H ALA A 4 -3.209 2.947 1.546 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.314 1.471 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.284 -0.478 1.765 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.707 0.826 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.014 0.594 1.128 1.00 0.00 H new ATOM 42 N PHE A 5 -4.025 0.161 4.628 1.00 0.00 N ATOM 43 CA PHE A 5 -3.363 -0.411 5.807 1.00 0.00 C ATOM 44 C PHE A 5 -2.556 -1.661 5.416 1.00 0.00 C ATOM 45 O PHE A 5 -2.571 -2.076 4.255 1.00 0.00 O ATOM 46 CB PHE A 5 -4.405 -0.766 6.888 1.00 0.00 C ATOM 47 CG PHE A 5 -5.541 0.215 6.985 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.447 1.336 7.792 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.697 0.018 6.247 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.486 2.243 7.860 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.738 0.917 6.314 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.633 2.031 7.120 1.00 0.00 C ATOM 0 H PHE A 5 -4.982 -0.165 4.495 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.678 0.333 6.213 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.810 -1.756 6.677 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.905 -0.825 7.855 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.553 1.503 8.374 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.783 -0.851 5.612 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.402 3.116 8.490 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.635 0.750 5.736 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.448 2.738 7.173 1.00 0.00 H new ATOM 62 N GLU A 6 -1.858 -2.252 6.396 1.00 0.00 N ATOM 63 CA GLU A 6 -1.033 -3.451 6.178 1.00 0.00 C ATOM 64 C GLU A 6 -1.895 -4.713 6.024 1.00 0.00 C ATOM 65 O GLU A 6 -2.847 -4.921 6.781 1.00 0.00 O ATOM 66 CB GLU A 6 -0.056 -3.626 7.352 1.00 0.00 C ATOM 67 CG GLU A 6 1.130 -4.542 7.059 1.00 0.00 C ATOM 68 CD GLU A 6 2.025 -4.737 8.267 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.757 -3.789 8.622 1.00 0.00 O ATOM 70 OE2 GLU A 6 1.995 -5.837 8.858 1.00 0.00 O ATOM 0 H GLU A 6 -1.848 -1.915 7.359 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.477 -3.313 5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.322 -2.646 7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.603 -4.023 8.207 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.762 -5.511 6.723 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.716 -4.123 6.241 1.00 0.00 H new ATOM 77 N GLY A 7 -1.539 -5.539 5.032 1.00 0.00 N ATOM 78 CA GLY A 7 -2.256 -6.787 4.785 1.00 0.00 C ATOM 79 C GLY A 7 -3.357 -6.682 3.736 1.00 0.00 C ATOM 80 O GLY A 7 -4.156 -7.612 3.593 1.00 0.00 O ATOM 0 H GLY A 7 -0.763 -5.363 4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.541 -7.547 4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.694 -7.132 5.721 1.00 0.00 H new ATOM 84 N GLU A 8 -3.404 -5.559 3.005 1.00 0.00 N ATOM 85 CA GLU A 8 -4.421 -5.354 1.964 1.00 0.00 C ATOM 86 C GLU A 8 -3.793 -4.824 0.662 1.00 0.00 C ATOM 87 O GLU A 8 -2.582 -4.577 0.602 1.00 0.00 O ATOM 88 CB GLU A 8 -5.553 -4.425 2.474 1.00 0.00 C ATOM 89 CG GLU A 8 -5.109 -3.028 2.904 1.00 0.00 C ATOM 90 CD GLU A 8 -6.268 -2.167 3.365 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.773 -2.402 4.483 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.674 -1.261 2.608 1.00 0.00 O ATOM 0 H GLU A 8 -2.753 -4.782 3.115 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.866 -6.322 1.733 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.300 -4.324 1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.044 -4.908 3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.381 -3.114 3.711 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.605 -2.538 2.071 1.00 0.00 H new ATOM 99 N SER A 9 -4.635 -4.653 -0.372 1.00 0.00 N ATOM 100 CA SER A 9 -4.192 -4.166 -1.681 1.00 0.00 C ATOM 101 C SER A 9 -4.216 -2.639 -1.751 1.00 0.00 C ATOM 102 O SER A 9 -5.080 -1.993 -1.150 1.00 0.00 O ATOM 103 CB SER A 9 -5.072 -4.754 -2.788 1.00 0.00 C ATOM 104 OG SER A 9 -6.447 -4.504 -2.541 1.00 0.00 O ATOM 0 H SER A 9 -5.635 -4.848 -0.320 1.00 0.00 H new ATOM 0 HA SER A 9 -3.162 -4.492 -1.825 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.789 -4.323 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.902 -5.828 -2.858 1.00 0.00 H new ATOM 0 HG SER A 9 -6.985 -4.889 -3.264 1.00 0.00 H new ATOM 110 N CYS A 10 -3.252 -2.080 -2.492 1.00 0.00 N ATOM 111 CA CYS A 10 -3.121 -0.632 -2.664 1.00 0.00 C ATOM 112 C CYS A 10 -2.799 -0.289 -4.119 1.00 0.00 C ATOM 113 O CYS A 10 -1.865 -0.848 -4.702 1.00 0.00 O ATOM 114 CB CYS A 10 -2.022 -0.094 -1.738 1.00 0.00 C ATOM 115 SG CYS A 10 -0.469 -1.049 -1.814 1.00 0.00 S ATOM 0 H CYS A 10 -2.543 -2.620 -2.988 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.070 -0.163 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.814 0.943 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.390 -0.096 -0.712 1.00 0.00 H new ATOM 120 N ASN A 11 -3.590 0.625 -4.696 1.00 0.00 N ATOM 121 CA ASN A 11 -3.400 1.060 -6.082 1.00 0.00 C ATOM 122 C ASN A 11 -2.676 2.402 -6.137 1.00 0.00 C ATOM 123 O ASN A 11 -3.181 3.414 -5.642 1.00 0.00 O ATOM 124 CB ASN A 11 -4.745 1.154 -6.808 1.00 0.00 C ATOM 125 CG ASN A 11 -5.080 -0.113 -7.568 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.746 -1.008 -7.048 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.612 -0.195 -8.808 1.00 0.00 N ATOM 0 H ASN A 11 -4.370 1.078 -4.220 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.783 0.316 -6.586 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.533 1.359 -6.083 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.723 1.995 -7.501 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.800 -1.025 -9.370 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.064 0.572 -9.198 1.00 0.00 H new ATOM 134 N VAL A 12 -1.500 2.404 -6.783 1.00 0.00 N ATOM 135 CA VAL A 12 -0.656 3.614 -6.906 1.00 0.00 C ATOM 136 C VAL A 12 -1.241 4.663 -7.880 1.00 0.00 C ATOM 137 O VAL A 12 -0.577 5.658 -8.199 1.00 0.00 O ATOM 138 CB VAL A 12 0.807 3.259 -7.332 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.503 2.438 -6.253 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.859 2.518 -8.672 1.00 0.00 C ATOM 0 H VAL A 12 -1.105 1.578 -7.233 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.640 4.059 -5.911 1.00 0.00 H new ATOM 0 HB VAL A 12 1.335 4.204 -7.458 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.518 2.204 -6.572 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.537 3.010 -5.326 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.952 1.512 -6.088 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.896 2.294 -8.924 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.295 1.588 -8.596 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.423 3.144 -9.451 1.00 0.00 H new ATOM 150 N GLN A 13 -2.481 4.441 -8.328 1.00 0.00 N ATOM 151 CA GLN A 13 -3.143 5.347 -9.263 1.00 0.00 C ATOM 152 C GLN A 13 -4.168 6.244 -8.555 1.00 0.00 C ATOM 153 O GLN A 13 -4.407 7.373 -8.993 1.00 0.00 O ATOM 154 CB GLN A 13 -3.824 4.532 -10.375 1.00 0.00 C ATOM 155 CG GLN A 13 -3.978 5.272 -11.703 1.00 0.00 C ATOM 156 CD GLN A 13 -2.695 5.309 -12.516 1.00 0.00 C ATOM 157 OE1 GLN A 13 -1.888 6.229 -12.382 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.503 4.305 -13.364 1.00 0.00 N ATOM 0 H GLN A 13 -3.046 3.637 -8.055 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.386 5.999 -9.699 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.248 3.623 -10.546 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.811 4.224 -10.029 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.760 4.792 -12.291 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.307 6.293 -11.508 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.199 3.563 -13.442 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.660 4.276 -13.937 1.00 0.00 H new ATOM 167 N PHE A 14 -4.767 5.737 -7.463 1.00 0.00 N ATOM 168 CA PHE A 14 -5.790 6.490 -6.710 1.00 0.00 C ATOM 169 C PHE A 14 -5.800 6.148 -5.214 1.00 0.00 C ATOM 170 O PHE A 14 -6.201 6.985 -4.399 1.00 0.00 O ATOM 171 CB PHE A 14 -7.198 6.238 -7.298 1.00 0.00 C ATOM 172 CG PHE A 14 -7.403 4.835 -7.807 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.835 3.830 -6.959 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.134 4.525 -9.128 1.00 0.00 C ATOM 175 CE1 PHE A 14 -7.998 2.539 -7.421 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.289 3.236 -9.596 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.722 2.242 -8.741 1.00 0.00 C ATOM 0 H PHE A 14 -4.563 4.813 -7.082 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.526 7.543 -6.810 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.944 6.449 -6.532 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.371 6.939 -8.114 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.047 4.058 -5.925 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.799 5.301 -9.801 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.340 1.764 -6.752 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.072 3.005 -10.629 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.845 1.232 -9.105 1.00 0.00 H new ATOM 187 N TYR A 15 -5.363 4.932 -4.854 1.00 0.00 N ATOM 188 CA TYR A 15 -5.362 4.503 -3.451 1.00 0.00 C ATOM 189 C TYR A 15 -3.956 4.046 -2.997 1.00 0.00 C ATOM 190 O TYR A 15 -3.631 2.856 -3.089 1.00 0.00 O ATOM 191 CB TYR A 15 -6.400 3.384 -3.251 1.00 0.00 C ATOM 192 CG TYR A 15 -6.908 3.241 -1.828 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.874 4.105 -1.322 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.427 2.237 -0.997 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.342 3.973 -0.029 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.892 2.098 0.297 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.849 2.968 0.776 1.00 0.00 C ATOM 198 OH TYR A 15 -8.313 2.832 2.064 1.00 0.00 O ATOM 0 H TYR A 15 -5.009 4.235 -5.510 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.635 5.355 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.249 3.572 -3.909 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.959 2.437 -3.562 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.264 4.892 -1.950 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.677 1.554 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.090 4.654 0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.508 1.312 0.930 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.606 3.084 2.695 1.00 0.00 H new ATOM 208 N PRO A 16 -3.086 4.987 -2.516 1.00 0.00 N ATOM 209 CA PRO A 16 -1.728 4.641 -2.050 1.00 0.00 C ATOM 210 C PRO A 16 -1.726 3.998 -0.651 1.00 0.00 C ATOM 211 O PRO A 16 -2.778 3.889 -0.018 1.00 0.00 O ATOM 212 CB PRO A 16 -1.007 5.996 -2.042 1.00 0.00 C ATOM 213 CG PRO A 16 -2.073 7.021 -1.834 1.00 0.00 C ATOM 214 CD PRO A 16 -3.343 6.450 -2.414 1.00 0.00 C ATOM 0 HA PRO A 16 -1.251 3.896 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.263 6.039 -1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.480 6.164 -2.981 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.197 7.241 -0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.810 7.958 -2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.200 6.658 -1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.562 6.883 -3.390 1.00 0.00 H new ATOM 222 N CYS A 17 -0.541 3.574 -0.187 1.00 0.00 N ATOM 223 CA CYS A 17 -0.393 2.945 1.131 1.00 0.00 C ATOM 224 C CYS A 17 -0.125 3.998 2.212 1.00 0.00 C ATOM 225 O CYS A 17 0.295 5.116 1.901 1.00 0.00 O ATOM 226 CB CYS A 17 0.743 1.919 1.099 1.00 0.00 C ATOM 227 SG CYS A 17 0.685 0.704 2.455 1.00 0.00 S ATOM 0 H CYS A 17 0.331 3.657 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.325 2.436 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.712 1.388 0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.696 2.447 1.138 1.00 0.00 H new ATOM 232 N CYS A 18 -0.372 3.629 3.482 1.00 0.00 N ATOM 233 CA CYS A 18 -0.169 4.540 4.619 1.00 0.00 C ATOM 234 C CYS A 18 1.317 4.625 5.034 1.00 0.00 C ATOM 235 O CYS A 18 1.859 3.665 5.596 1.00 0.00 O ATOM 236 CB CYS A 18 -1.026 4.096 5.811 1.00 0.00 C ATOM 237 SG CYS A 18 -2.819 4.114 5.489 1.00 0.00 S ATOM 0 H CYS A 18 -0.713 2.704 3.745 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.478 5.536 4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.730 3.088 6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.814 4.747 6.659 1.00 0.00 H new ATOM 242 N PRO A 19 2.008 5.774 4.745 1.00 0.00 N ATOM 243 CA PRO A 19 3.423 5.960 5.109 1.00 0.00 C ATOM 244 C PRO A 19 3.612 6.457 6.556 1.00 0.00 C ATOM 245 O PRO A 19 2.631 6.693 7.268 1.00 0.00 O ATOM 246 CB PRO A 19 3.892 7.010 4.094 1.00 0.00 C ATOM 247 CG PRO A 19 2.686 7.838 3.781 1.00 0.00 C ATOM 248 CD PRO A 19 1.476 6.961 4.016 1.00 0.00 C ATOM 0 HA PRO A 19 3.987 5.028 5.077 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.692 7.624 4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.286 6.537 3.195 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.650 8.723 4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.715 8.187 2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.718 7.480 4.603 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.008 6.671 3.075 1.00 0.00 H new ATOM 256 N GLY A 20 4.877 6.609 6.971 1.00 0.00 N ATOM 257 CA GLY A 20 5.184 7.078 8.317 1.00 0.00 C ATOM 258 C GLY A 20 5.570 5.955 9.264 1.00 0.00 C ATOM 259 O GLY A 20 6.477 6.119 10.085 1.00 0.00 O ATOM 0 H GLY A 20 5.695 6.414 6.394 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.999 7.800 8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.318 7.603 8.719 1.00 0.00 H new ATOM 263 N LEU A 21 4.878 4.815 9.145 1.00 0.00 N ATOM 264 CA LEU A 21 5.135 3.646 9.994 1.00 0.00 C ATOM 265 C LEU A 21 6.190 2.724 9.375 1.00 0.00 C ATOM 266 O LEU A 21 7.023 2.160 10.092 1.00 0.00 O ATOM 267 CB LEU A 21 3.836 2.863 10.236 1.00 0.00 C ATOM 268 CG LEU A 21 2.762 3.594 11.054 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.863 4.429 10.151 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.936 2.597 11.854 1.00 0.00 C ATOM 0 H LEU A 21 4.131 4.678 8.464 1.00 0.00 H new ATOM 0 HA LEU A 21 5.519 4.010 10.947 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.410 2.594 9.269 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.084 1.932 10.746 1.00 0.00 H new ATOM 0 HG LEU A 21 3.263 4.269 11.748 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.111 4.936 10.755 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.464 5.169 9.623 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.370 3.780 9.428 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.179 3.130 12.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.450 1.898 11.173 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.587 2.047 12.534 1.00 0.00 H new ATOM 282 N GLY A 22 6.143 2.580 8.045 1.00 0.00 N ATOM 283 CA GLY A 22 7.090 1.731 7.337 1.00 0.00 C ATOM 284 C GLY A 22 6.402 0.681 6.487 1.00 0.00 C ATOM 285 O GLY A 22 6.708 -0.511 6.598 1.00 0.00 O ATOM 0 H GLY A 22 5.459 3.042 7.445 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.724 2.350 6.702 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.743 1.240 8.058 1.00 0.00 H new ATOM 289 N LEU A 23 5.475 1.132 5.636 1.00 0.00 N ATOM 290 CA LEU A 23 4.722 0.237 4.755 1.00 0.00 C ATOM 291 C LEU A 23 5.043 0.520 3.291 1.00 0.00 C ATOM 292 O LEU A 23 5.331 1.663 2.922 1.00 0.00 O ATOM 293 CB LEU A 23 3.210 0.385 4.996 1.00 0.00 C ATOM 294 CG LEU A 23 2.720 0.079 6.421 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.370 0.732 6.666 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.622 -1.423 6.657 1.00 0.00 C ATOM 0 H LEU A 23 5.228 2.117 5.539 1.00 0.00 H new ATOM 0 HA LEU A 23 5.018 -0.786 4.986 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.921 1.406 4.745 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.686 -0.274 4.304 1.00 0.00 H new ATOM 0 HG LEU A 23 3.448 0.489 7.122 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.035 0.507 7.679 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.461 1.811 6.545 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.644 0.347 5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.273 -1.610 7.673 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.919 -1.858 5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.603 -1.877 6.521 1.00 0.00 H new ATOM 308 N THR A 24 4.988 -0.531 2.467 1.00 0.00 N ATOM 309 CA THR A 24 5.274 -0.416 1.034 1.00 0.00 C ATOM 310 C THR A 24 4.285 -1.241 0.198 1.00 0.00 C ATOM 311 O THR A 24 3.755 -2.252 0.670 1.00 0.00 O ATOM 312 CB THR A 24 6.745 -0.826 0.705 1.00 0.00 C ATOM 313 OG1 THR A 24 7.004 -0.671 -0.697 1.00 0.00 O ATOM 314 CG2 THR A 24 7.065 -2.267 1.123 1.00 0.00 C ATOM 0 H THR A 24 4.747 -1.475 2.770 1.00 0.00 H new ATOM 0 HA THR A 24 5.152 0.634 0.768 1.00 0.00 H new ATOM 0 HB THR A 24 7.389 -0.163 1.282 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.930 -0.930 -0.889 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.100 -2.498 0.871 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.921 -2.374 2.198 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.402 -2.954 0.598 1.00 0.00 H new ATOM 322 N CYS A 25 4.051 -0.790 -1.040 1.00 0.00 N ATOM 323 CA CYS A 25 3.146 -1.467 -1.967 1.00 0.00 C ATOM 324 C CYS A 25 3.929 -2.373 -2.918 1.00 0.00 C ATOM 325 O CYS A 25 4.824 -1.909 -3.634 1.00 0.00 O ATOM 326 CB CYS A 25 2.343 -0.436 -2.767 1.00 0.00 C ATOM 327 SG CYS A 25 0.993 0.359 -1.832 1.00 0.00 S ATOM 0 H CYS A 25 4.483 0.051 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 25 2.458 -2.083 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.023 0.336 -3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.921 -0.924 -3.646 1.00 0.00 H new ATOM 332 N ILE A 26 3.592 -3.667 -2.909 1.00 0.00 N ATOM 333 CA ILE A 26 4.261 -4.653 -3.766 1.00 0.00 C ATOM 334 C ILE A 26 3.219 -5.453 -4.580 1.00 0.00 C ATOM 335 O ILE A 26 2.328 -6.067 -3.989 1.00 0.00 O ATOM 336 CB ILE A 26 5.162 -5.622 -2.931 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.181 -4.824 -2.096 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.898 -6.618 -3.836 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.528 -5.461 -0.763 1.00 0.00 C ATOM 0 H ILE A 26 2.859 -4.057 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 26 4.908 -4.110 -4.455 1.00 0.00 H new ATOM 0 HB ILE A 26 4.511 -6.184 -2.261 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.095 -4.703 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.784 -3.825 -1.916 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.515 -7.277 -3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.171 -7.212 -4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.531 -6.074 -4.537 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.251 -4.836 -0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.625 -5.557 -0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.957 -6.448 -0.932 1.00 0.00 H new ATOM 351 N PRO A 27 3.317 -5.462 -5.951 1.00 0.00 N ATOM 352 CA PRO A 27 4.362 -4.754 -6.725 1.00 0.00 C ATOM 353 C PRO A 27 4.114 -3.244 -6.805 1.00 0.00 C ATOM 354 O PRO A 27 5.052 -2.450 -6.689 1.00 0.00 O ATOM 355 CB PRO A 27 4.278 -5.379 -8.130 1.00 0.00 C ATOM 356 CG PRO A 27 3.242 -6.456 -8.060 1.00 0.00 C ATOM 357 CD PRO A 27 2.393 -6.168 -6.855 1.00 0.00 C ATOM 0 HA PRO A 27 5.340 -4.862 -6.256 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.006 -4.628 -8.872 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.243 -5.789 -8.430 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.636 -6.468 -8.966 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.710 -7.437 -7.977 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.530 -5.553 -7.109 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.010 -7.084 -6.404 1.00 0.00 H new ATOM 365 N GLY A 28 2.841 -2.865 -7.004 1.00 0.00 N ATOM 366 CA GLY A 28 2.469 -1.460 -7.098 1.00 0.00 C ATOM 367 C GLY A 28 2.533 -0.924 -8.518 1.00 0.00 C ATOM 368 O GLY A 28 2.858 0.248 -8.724 1.00 0.00 O ATOM 0 H GLY A 28 2.061 -3.515 -7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.458 -1.331 -6.712 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.131 -0.871 -6.463 1.00 0.00 H new ATOM 372 N ASN A 29 2.237 -1.791 -9.500 1.00 0.00 N ATOM 373 CA ASN A 29 2.254 -1.404 -10.916 1.00 0.00 C ATOM 374 C ASN A 29 1.134 -2.119 -11.707 1.00 0.00 C ATOM 375 O ASN A 29 1.394 -3.123 -12.383 1.00 0.00 O ATOM 376 CB ASN A 29 3.641 -1.660 -11.554 1.00 0.00 C ATOM 377 CG ASN A 29 4.226 -3.032 -11.238 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.895 -3.213 -10.221 1.00 0.00 O ATOM 379 ND2 ASN A 29 3.980 -3.999 -12.114 1.00 0.00 N ATOM 0 H ASN A 29 1.983 -2.765 -9.337 1.00 0.00 H new ATOM 0 HA ASN A 29 2.061 -0.332 -10.965 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.557 -1.553 -12.635 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.335 -0.893 -11.210 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.351 -4.936 -11.957 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.420 -3.805 -12.944 1.00 0.00 H new ATOM 386 N PRO A 30 -0.145 -1.634 -11.623 1.00 0.00 N ATOM 387 CA PRO A 30 -0.549 -0.464 -10.816 1.00 0.00 C ATOM 388 C PRO A 30 -0.963 -0.819 -9.376 1.00 0.00 C ATOM 389 O PRO A 30 -0.864 0.016 -8.469 1.00 0.00 O ATOM 390 CB PRO A 30 -1.747 0.079 -11.602 1.00 0.00 C ATOM 391 CG PRO A 30 -2.340 -1.092 -12.333 1.00 0.00 C ATOM 392 CD PRO A 30 -1.301 -2.195 -12.360 1.00 0.00 C ATOM 0 HA PRO A 30 0.272 0.241 -10.685 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.479 0.530 -10.932 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.434 0.855 -12.301 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.247 -1.434 -11.835 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.621 -0.807 -13.347 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.673 -3.102 -11.884 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.030 -2.460 -13.382 1.00 0.00 H new ATOM 400 N ASP A 31 -1.431 -2.060 -9.189 1.00 0.00 N ATOM 401 CA ASP A 31 -1.879 -2.549 -7.879 1.00 0.00 C ATOM 402 C ASP A 31 -0.743 -3.218 -7.099 1.00 0.00 C ATOM 403 O ASP A 31 0.216 -3.728 -7.690 1.00 0.00 O ATOM 404 CB ASP A 31 -3.071 -3.517 -8.037 1.00 0.00 C ATOM 405 CG ASP A 31 -2.819 -4.652 -9.024 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.322 -5.714 -8.593 1.00 0.00 O ATOM 407 OD2 ASP A 31 -3.121 -4.474 -10.223 1.00 0.00 O ATOM 0 H ASP A 31 -1.509 -2.749 -9.937 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.205 -1.682 -7.303 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.312 -3.943 -7.063 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.944 -2.952 -8.363 1.00 0.00 H new ATOM 412 N GLY A 32 -0.867 -3.196 -5.767 1.00 0.00 N ATOM 413 CA GLY A 32 0.130 -3.803 -4.899 1.00 0.00 C ATOM 414 C GLY A 32 -0.430 -4.183 -3.543 1.00 0.00 C ATOM 415 O GLY A 32 -1.643 -4.114 -3.323 1.00 0.00 O ATOM 0 H GLY A 32 -1.649 -2.764 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.534 -4.692 -5.383 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.959 -3.109 -4.764 1.00 0.00 H new ATOM 419 N THR A 33 0.461 -4.598 -2.642 1.00 0.00 N ATOM 420 CA THR A 33 0.079 -4.991 -1.286 1.00 0.00 C ATOM 421 C THR A 33 0.916 -4.220 -0.266 1.00 0.00 C ATOM 422 O THR A 33 2.090 -3.929 -0.515 1.00 0.00 O ATOM 423 CB THR A 33 0.259 -6.513 -1.056 1.00 0.00 C ATOM 424 OG1 THR A 33 0.057 -7.229 -2.283 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.722 -7.035 -0.010 1.00 0.00 C ATOM 0 H THR A 33 1.461 -4.671 -2.830 1.00 0.00 H new ATOM 0 HA THR A 33 -0.977 -4.753 -1.159 1.00 0.00 H new ATOM 0 HB THR A 33 1.276 -6.672 -0.697 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.809 -7.060 -2.888 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.571 -8.105 0.129 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.554 -6.519 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.743 -6.854 -0.346 1.00 0.00 H new ATOM 433 N CYS A 34 0.303 -3.897 0.878 1.00 0.00 N ATOM 434 CA CYS A 34 0.986 -3.152 1.938 1.00 0.00 C ATOM 435 C CYS A 34 1.686 -4.086 2.926 1.00 0.00 C ATOM 436 O CYS A 34 1.036 -4.850 3.654 1.00 0.00 O ATOM 437 CB CYS A 34 0.000 -2.243 2.675 1.00 0.00 C ATOM 438 SG CYS A 34 -0.507 -0.771 1.729 1.00 0.00 S ATOM 0 H CYS A 34 -0.664 -4.140 1.092 1.00 0.00 H new ATOM 0 HA CYS A 34 1.751 -2.536 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.888 -2.821 2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.452 -1.921 3.613 1.00 0.00 H new ATOM 443 N TYR A 35 3.021 -4.015 2.925 1.00 0.00 N ATOM 444 CA TYR A 35 3.858 -4.822 3.812 1.00 0.00 C ATOM 445 C TYR A 35 4.771 -3.925 4.648 1.00 0.00 C ATOM 446 O TYR A 35 5.056 -2.787 4.260 1.00 0.00 O ATOM 447 CB TYR A 35 4.700 -5.820 3.004 1.00 0.00 C ATOM 448 CG TYR A 35 3.958 -7.079 2.596 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.708 -8.093 3.517 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.515 -7.259 1.290 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.039 -9.244 3.148 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.846 -8.409 0.915 1.00 0.00 C ATOM 453 CZ TYR A 35 2.610 -9.397 1.847 1.00 0.00 C ATOM 454 OH TYR A 35 1.945 -10.543 1.476 1.00 0.00 O ATOM 0 H TYR A 35 3.549 -3.397 2.309 1.00 0.00 H new ATOM 0 HA TYR A 35 3.203 -5.380 4.481 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.069 -5.323 2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.572 -6.102 3.594 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.043 -7.978 4.537 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.697 -6.487 0.557 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.853 -10.020 3.875 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.510 -8.533 -0.104 1.00 0.00 H new ATOM 0 HH TYR A 35 1.711 -10.492 0.526 1.00 0.00 H new ATOM 464 N TYR A 36 5.227 -4.448 5.793 1.00 0.00 N ATOM 465 CA TYR A 36 6.106 -3.704 6.698 1.00 0.00 C ATOM 466 C TYR A 36 7.577 -4.003 6.402 1.00 0.00 C ATOM 467 O TYR A 36 7.965 -5.166 6.255 1.00 0.00 O ATOM 468 CB TYR A 36 5.775 -4.054 8.155 1.00 0.00 C ATOM 469 CG TYR A 36 6.200 -3.000 9.159 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.381 -1.914 9.446 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.419 -3.095 9.819 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.766 -0.954 10.362 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.810 -2.139 10.737 1.00 0.00 C ATOM 474 CZ TYR A 36 6.980 -1.071 11.005 1.00 0.00 C ATOM 475 OH TYR A 36 7.366 -0.116 11.918 1.00 0.00 O ATOM 0 H TYR A 36 4.999 -5.389 6.114 1.00 0.00 H new ATOM 0 HA TYR A 36 5.939 -2.638 6.540 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.700 -4.212 8.244 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.258 -4.998 8.409 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.429 -1.819 8.945 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.072 -3.930 9.611 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.119 -0.116 10.573 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.761 -2.228 11.242 1.00 0.00 H new ATOM 0 HH TYR A 36 7.326 0.770 11.501 1.00 0.00 H new ATOM 485 N LEU A 37 8.381 -2.937 6.317 1.00 0.00 N ATOM 486 CA LEU A 37 9.813 -3.057 6.044 1.00 0.00 C ATOM 487 C LEU A 37 10.624 -2.962 7.337 1.00 0.00 C ATOM 488 O LEU A 37 10.537 -1.917 8.020 1.00 0.00 O ATOM 489 CB LEU A 37 10.265 -1.974 5.051 1.00 0.00 C ATOM 490 CG LEU A 37 9.796 -2.162 3.603 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.722 -0.818 2.895 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.729 -3.103 2.847 1.00 0.00 C ATOM 493 OXT LEU A 37 11.340 -3.934 7.656 1.00 0.00 O ATOM 0 H LEU A 37 8.059 -1.976 6.435 1.00 0.00 H new ATOM 0 HA LEU A 37 9.991 -4.036 5.599 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.907 -1.008 5.407 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.354 -1.932 5.058 1.00 0.00 H new ATOM 0 HG LEU A 37 8.802 -2.608 3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.388 -0.966 1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.017 -0.170 3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.708 -0.353 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.375 -3.220 1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.736 -2.687 2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.743 -4.075 3.340 1.00 0.00 H new TER 505 LEU A 37