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 -118:sc= 0.00198 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= 0.344 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -54:sc= 0.657 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -8.006 11.700 2.722 1.00 0.00 N HETATM 2 CA PCA A 1 -7.443 10.467 3.272 1.00 0.00 C HETATM 3 CB PCA A 1 -7.844 10.597 4.758 1.00 0.00 C HETATM 4 CG PCA A 1 -8.584 11.829 4.993 1.00 0.00 C HETATM 5 CD PCA A 1 -8.647 12.496 3.616 1.00 0.00 C HETATM 6 OE PCA A 1 -9.194 13.574 3.384 1.00 0.00 O HETATM 7 C PCA A 1 -8.060 9.221 2.641 1.00 0.00 C HETATM 8 O PCA A 1 -9.260 9.194 2.350 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.558 12.520 3.179 1.00 0.00 H new HETATM 0 HA PCA A 1 -6.373 10.354 3.096 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -8.453 9.741 5.050 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -6.951 10.580 5.382 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.581 11.627 5.384 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -8.079 12.464 5.721 1.00 0.00 H new ATOM 15 N GLY A 2 -7.226 8.197 2.436 1.00 0.00 N ATOM 16 CA GLY A 2 -7.685 6.950 1.841 1.00 0.00 C ATOM 17 C GLY A 2 -6.543 6.008 1.511 1.00 0.00 C ATOM 18 O GLY A 2 -6.413 5.564 0.367 1.00 0.00 O ATOM 0 H GLY A 2 -6.234 8.212 2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.373 6.456 2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.245 7.170 0.932 1.00 0.00 H new ATOM 22 N CYS A 3 -5.719 5.709 2.520 1.00 0.00 N ATOM 23 CA CYS A 3 -4.573 4.813 2.353 1.00 0.00 C ATOM 24 C CYS A 3 -4.893 3.414 2.878 1.00 0.00 C ATOM 25 O CYS A 3 -5.752 3.254 3.751 1.00 0.00 O ATOM 26 CB CYS A 3 -3.347 5.383 3.073 1.00 0.00 C ATOM 27 SG CYS A 3 -3.554 5.570 4.874 1.00 0.00 S ATOM 0 H CYS A 3 -5.826 6.077 3.465 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.353 4.734 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.494 4.732 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.108 6.356 2.644 1.00 0.00 H new ATOM 32 N ALA A 4 -4.192 2.406 2.339 1.00 0.00 N ATOM 33 CA ALA A 4 -4.393 1.013 2.742 1.00 0.00 C ATOM 34 C ALA A 4 -3.454 0.609 3.875 1.00 0.00 C ATOM 35 O ALA A 4 -2.356 1.160 4.008 1.00 0.00 O ATOM 36 CB ALA A 4 -4.189 0.087 1.553 1.00 0.00 C ATOM 0 H ALA A 4 -3.479 2.534 1.621 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.417 0.923 3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.341 -0.946 1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.904 0.338 0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.175 0.204 1.170 1.00 0.00 H new ATOM 42 N PHE A 5 -3.901 -0.357 4.684 1.00 0.00 N ATOM 43 CA PHE A 5 -3.109 -0.866 5.805 1.00 0.00 C ATOM 44 C PHE A 5 -2.394 -2.170 5.415 1.00 0.00 C ATOM 45 O PHE A 5 -2.616 -2.706 4.327 1.00 0.00 O ATOM 46 CB PHE A 5 -3.985 -1.059 7.067 1.00 0.00 C ATOM 47 CG PHE A 5 -5.277 -1.815 6.855 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.285 -3.200 6.774 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.480 -1.135 6.749 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.468 -3.890 6.588 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.666 -1.820 6.566 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.660 -3.199 6.485 1.00 0.00 C ATOM 0 H PHE A 5 -4.812 -0.803 4.581 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.348 -0.124 6.047 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.397 -1.584 7.819 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.222 -0.077 7.477 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.356 -3.745 6.857 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.491 -0.057 6.810 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.461 -4.968 6.523 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.597 -1.278 6.486 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.586 -3.736 6.341 1.00 0.00 H new ATOM 62 N GLU A 6 -1.536 -2.668 6.317 1.00 0.00 N ATOM 63 CA GLU A 6 -0.759 -3.899 6.097 1.00 0.00 C ATOM 64 C GLU A 6 -1.655 -5.139 5.961 1.00 0.00 C ATOM 65 O GLU A 6 -2.537 -5.372 6.794 1.00 0.00 O ATOM 66 CB GLU A 6 0.224 -4.098 7.260 1.00 0.00 C ATOM 67 CG GLU A 6 1.444 -4.947 6.917 1.00 0.00 C ATOM 68 CD GLU A 6 2.334 -5.195 8.119 1.00 0.00 C ATOM 69 OE1 GLU A 6 3.000 -4.240 8.572 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.363 -6.343 8.609 1.00 0.00 O ATOM 0 H GLU A 6 -1.360 -2.229 7.221 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.218 -3.783 5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.562 -3.121 7.605 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.305 -4.564 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.115 -5.903 6.509 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.021 -4.450 6.138 1.00 0.00 H new ATOM 77 N GLY A 7 -1.411 -5.917 4.899 1.00 0.00 N ATOM 78 CA GLY A 7 -2.169 -7.143 4.665 1.00 0.00 C ATOM 79 C GLY A 7 -3.255 -7.029 3.602 1.00 0.00 C ATOM 80 O GLY A 7 -4.064 -7.950 3.458 1.00 0.00 O ATOM 0 H GLY A 7 -0.700 -5.718 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.476 -7.932 4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.629 -7.454 5.603 1.00 0.00 H new ATOM 84 N GLU A 8 -3.284 -5.913 2.858 1.00 0.00 N ATOM 85 CA GLU A 8 -4.291 -5.715 1.805 1.00 0.00 C ATOM 86 C GLU A 8 -3.658 -5.161 0.514 1.00 0.00 C ATOM 87 O GLU A 8 -2.452 -4.890 0.469 1.00 0.00 O ATOM 88 CB GLU A 8 -5.445 -4.806 2.302 1.00 0.00 C ATOM 89 CG GLU A 8 -5.045 -3.374 2.652 1.00 0.00 C ATOM 90 CD GLU A 8 -6.231 -2.430 2.677 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.565 -1.869 1.612 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.826 -2.253 3.758 1.00 0.00 O ATOM 0 H GLU A 8 -2.627 -5.140 2.965 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.714 -6.691 1.566 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.216 -4.772 1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.894 -5.266 3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.556 -3.364 3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.315 -3.016 1.926 1.00 0.00 H new ATOM 99 N SER A 9 -4.495 -4.999 -0.524 1.00 0.00 N ATOM 100 CA SER A 9 -4.054 -4.484 -1.822 1.00 0.00 C ATOM 101 C SER A 9 -4.186 -2.964 -1.885 1.00 0.00 C ATOM 102 O SER A 9 -5.149 -2.393 -1.365 1.00 0.00 O ATOM 103 CB SER A 9 -4.869 -5.123 -2.949 1.00 0.00 C ATOM 104 OG SER A 9 -4.716 -6.532 -2.954 1.00 0.00 O ATOM 0 H SER A 9 -5.490 -5.221 -0.483 1.00 0.00 H new ATOM 0 HA SER A 9 -3.002 -4.743 -1.946 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.922 -4.869 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.550 -4.716 -3.909 1.00 0.00 H new ATOM 0 HG SER A 9 -5.248 -6.916 -3.682 1.00 0.00 H new ATOM 110 N CYS A 10 -3.204 -2.324 -2.527 1.00 0.00 N ATOM 111 CA CYS A 10 -3.172 -0.868 -2.673 1.00 0.00 C ATOM 112 C CYS A 10 -2.853 -0.473 -4.114 1.00 0.00 C ATOM 113 O CYS A 10 -1.879 -0.961 -4.697 1.00 0.00 O ATOM 114 CB CYS A 10 -2.132 -0.270 -1.717 1.00 0.00 C ATOM 115 SG CYS A 10 -0.533 -1.150 -1.726 1.00 0.00 S ATOM 0 H CYS A 10 -2.412 -2.800 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.157 -0.474 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.964 0.773 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.535 -0.279 -0.704 1.00 0.00 H new ATOM 120 N ASN A 11 -3.689 0.407 -4.679 1.00 0.00 N ATOM 121 CA ASN A 11 -3.509 0.887 -6.051 1.00 0.00 C ATOM 122 C ASN A 11 -2.859 2.267 -6.063 1.00 0.00 C ATOM 123 O ASN A 11 -3.422 3.235 -5.541 1.00 0.00 O ATOM 124 CB ASN A 11 -4.850 0.926 -6.789 1.00 0.00 C ATOM 125 CG ASN A 11 -5.109 -0.338 -7.583 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.732 -1.279 -7.092 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.623 -0.365 -8.819 1.00 0.00 N ATOM 0 H ASN A 11 -4.500 0.802 -4.203 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.848 0.191 -6.567 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.654 1.070 -6.068 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.867 1.784 -7.461 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.760 -1.190 -9.403 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.113 0.439 -9.184 1.00 0.00 H new ATOM 134 N VAL A 12 -1.682 2.352 -6.701 1.00 0.00 N ATOM 135 CA VAL A 12 -0.906 3.609 -6.785 1.00 0.00 C ATOM 136 C VAL A 12 -1.537 4.642 -7.749 1.00 0.00 C ATOM 137 O VAL A 12 -0.906 5.651 -8.087 1.00 0.00 O ATOM 138 CB VAL A 12 0.582 3.346 -7.193 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.305 2.541 -6.120 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.697 2.639 -8.548 1.00 0.00 C ATOM 0 H VAL A 12 -1.240 1.562 -7.171 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.928 4.034 -5.781 1.00 0.00 H new ATOM 0 HB VAL A 12 1.058 4.322 -7.289 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.337 2.371 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.292 3.093 -5.180 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.804 1.582 -5.985 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.748 2.479 -8.787 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.185 1.678 -8.502 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.239 3.257 -9.321 1.00 0.00 H new ATOM 150 N GLN A 13 -2.782 4.389 -8.166 1.00 0.00 N ATOM 151 CA GLN A 13 -3.489 5.275 -9.087 1.00 0.00 C ATOM 152 C GLN A 13 -4.567 6.095 -8.365 1.00 0.00 C ATOM 153 O GLN A 13 -4.869 7.218 -8.777 1.00 0.00 O ATOM 154 CB GLN A 13 -4.119 4.444 -10.218 1.00 0.00 C ATOM 155 CG GLN A 13 -4.328 5.205 -11.526 1.00 0.00 C ATOM 156 CD GLN A 13 -3.054 5.348 -12.341 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.309 6.316 -12.186 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.799 4.382 -13.215 1.00 0.00 N ATOM 0 H GLN A 13 -3.320 3.572 -7.876 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.769 5.978 -9.507 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.484 3.580 -10.413 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.081 4.062 -9.878 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.079 4.689 -12.124 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.724 6.196 -11.304 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.444 3.598 -13.311 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.958 4.424 -13.791 1.00 0.00 H new ATOM 167 N PHE A 14 -5.140 5.528 -7.289 1.00 0.00 N ATOM 168 CA PHE A 14 -6.206 6.200 -6.521 1.00 0.00 C ATOM 169 C PHE A 14 -6.190 5.831 -5.032 1.00 0.00 C ATOM 170 O PHE A 14 -6.641 6.625 -4.200 1.00 0.00 O ATOM 171 CB PHE A 14 -7.596 5.871 -7.112 1.00 0.00 C ATOM 172 CG PHE A 14 -7.714 4.469 -7.648 1.00 0.00 C ATOM 173 CD1 PHE A 14 -8.085 3.422 -6.820 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.425 4.201 -8.975 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.168 2.133 -7.308 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.500 2.914 -9.467 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.872 1.879 -8.633 1.00 0.00 C ATOM 0 H PHE A 14 -4.884 4.608 -6.931 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.010 7.269 -6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.352 6.020 -6.341 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.815 6.576 -7.914 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.312 3.616 -5.782 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.138 5.008 -9.633 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.464 1.325 -6.655 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.268 2.717 -10.503 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.932 0.871 -9.016 1.00 0.00 H new ATOM 187 N TYR A 15 -5.674 4.639 -4.696 1.00 0.00 N ATOM 188 CA TYR A 15 -5.640 4.187 -3.301 1.00 0.00 C ATOM 189 C TYR A 15 -4.214 3.776 -2.868 1.00 0.00 C ATOM 190 O TYR A 15 -3.837 2.604 -3.001 1.00 0.00 O ATOM 191 CB TYR A 15 -6.631 3.026 -3.105 1.00 0.00 C ATOM 192 CG TYR A 15 -7.149 2.878 -1.687 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.184 3.681 -1.216 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.609 1.933 -0.824 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.661 3.546 0.073 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.083 1.793 0.467 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.108 2.601 0.910 1.00 0.00 C ATOM 198 OH TYR A 15 -8.581 2.464 2.195 1.00 0.00 O ATOM 0 H TYR A 15 -5.279 3.978 -5.365 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.939 5.020 -2.665 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.478 3.170 -3.775 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.146 2.096 -3.401 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.621 4.422 -1.869 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.806 1.297 -1.167 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.464 4.178 0.423 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.652 1.054 1.126 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.862 2.663 2.831 1.00 0.00 H new ATOM 208 N PRO A 16 -3.384 4.739 -2.360 1.00 0.00 N ATOM 209 CA PRO A 16 -2.011 4.439 -1.908 1.00 0.00 C ATOM 210 C PRO A 16 -1.974 3.770 -0.521 1.00 0.00 C ATOM 211 O PRO A 16 -3.020 3.572 0.102 1.00 0.00 O ATOM 212 CB PRO A 16 -1.347 5.823 -1.879 1.00 0.00 C ATOM 213 CG PRO A 16 -2.453 6.797 -1.637 1.00 0.00 C ATOM 214 CD PRO A 16 -3.704 6.186 -2.218 1.00 0.00 C ATOM 0 HA PRO A 16 -1.507 3.726 -2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.596 5.880 -1.091 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.839 6.033 -2.820 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.575 6.987 -0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.235 7.755 -2.109 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.561 6.340 -1.563 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.954 6.633 -3.180 1.00 0.00 H new ATOM 222 N CYS A 17 -0.764 3.424 -0.055 1.00 0.00 N ATOM 223 CA CYS A 17 -0.582 2.783 1.253 1.00 0.00 C ATOM 224 C CYS A 17 -0.380 3.834 2.351 1.00 0.00 C ATOM 225 O CYS A 17 -0.021 4.979 2.061 1.00 0.00 O ATOM 226 CB CYS A 17 0.611 1.823 1.208 1.00 0.00 C ATOM 227 SG CYS A 17 0.595 0.557 2.518 1.00 0.00 S ATOM 0 H CYS A 17 0.104 3.579 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.483 2.216 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.628 1.327 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.532 2.401 1.287 1.00 0.00 H new ATOM 232 N CYS A 18 -0.612 3.432 3.612 1.00 0.00 N ATOM 233 CA CYS A 18 -0.473 4.335 4.764 1.00 0.00 C ATOM 234 C CYS A 18 1.002 4.499 5.194 1.00 0.00 C ATOM 235 O CYS A 18 1.596 3.558 5.735 1.00 0.00 O ATOM 236 CB CYS A 18 -1.312 3.825 5.942 1.00 0.00 C ATOM 237 SG CYS A 18 -3.100 3.730 5.601 1.00 0.00 S ATOM 0 H CYS A 18 -0.897 2.484 3.858 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.838 5.315 4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.955 2.835 6.226 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.151 4.480 6.798 1.00 0.00 H new ATOM 242 N PRO A 19 1.624 5.695 4.944 1.00 0.00 N ATOM 243 CA PRO A 19 3.023 5.955 5.329 1.00 0.00 C ATOM 244 C PRO A 19 3.170 6.398 6.798 1.00 0.00 C ATOM 245 O PRO A 19 2.169 6.550 7.506 1.00 0.00 O ATOM 246 CB PRO A 19 3.431 7.075 4.364 1.00 0.00 C ATOM 247 CG PRO A 19 2.177 7.836 4.075 1.00 0.00 C ATOM 248 CD PRO A 19 1.028 6.867 4.242 1.00 0.00 C ATOM 0 HA PRO A 19 3.646 5.063 5.263 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.187 7.721 4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.861 6.667 3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.072 8.681 4.756 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.196 8.242 3.064 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.219 7.308 4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.608 6.580 3.278 1.00 0.00 H new ATOM 256 N GLY A 20 4.420 6.601 7.234 1.00 0.00 N ATOM 257 CA GLY A 20 4.686 7.027 8.603 1.00 0.00 C ATOM 258 C GLY A 20 5.156 5.893 9.497 1.00 0.00 C ATOM 259 O GLY A 20 6.060 6.081 10.316 1.00 0.00 O ATOM 0 H GLY A 20 5.253 6.477 6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.443 7.812 8.593 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.780 7.463 9.024 1.00 0.00 H new ATOM 263 N LEU A 21 4.540 4.714 9.335 1.00 0.00 N ATOM 264 CA LEU A 21 4.885 3.530 10.130 1.00 0.00 C ATOM 265 C LEU A 21 6.003 2.716 9.470 1.00 0.00 C ATOM 266 O LEU A 21 6.888 2.200 10.158 1.00 0.00 O ATOM 267 CB LEU A 21 3.647 2.644 10.337 1.00 0.00 C ATOM 268 CG LEU A 21 2.532 3.251 11.198 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.569 4.068 10.346 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.784 2.157 11.946 1.00 0.00 C ATOM 0 H LEU A 21 3.796 4.556 8.656 1.00 0.00 H new ATOM 0 HA LEU A 21 5.245 3.878 11.098 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.232 2.396 9.360 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.965 1.707 10.795 1.00 0.00 H new ATOM 0 HG LEU A 21 2.991 3.920 11.926 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.788 4.487 10.980 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.112 4.876 9.857 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.117 3.426 9.591 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.996 2.604 12.552 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.342 1.464 11.230 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.477 1.618 12.592 1.00 0.00 H new ATOM 282 N GLY A 22 5.948 2.611 8.136 1.00 0.00 N ATOM 283 CA GLY A 22 6.952 1.865 7.390 1.00 0.00 C ATOM 284 C GLY A 22 6.343 0.785 6.517 1.00 0.00 C ATOM 285 O GLY A 22 6.772 -0.372 6.566 1.00 0.00 O ATOM 0 H GLY A 22 5.220 3.033 7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.522 2.553 6.766 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.655 1.410 8.088 1.00 0.00 H new ATOM 289 N LEU A 23 5.342 1.170 5.719 1.00 0.00 N ATOM 290 CA LEU A 23 4.656 0.238 4.822 1.00 0.00 C ATOM 291 C LEU A 23 4.919 0.596 3.363 1.00 0.00 C ATOM 292 O LEU A 23 5.124 1.768 3.031 1.00 0.00 O ATOM 293 CB LEU A 23 3.142 0.237 5.094 1.00 0.00 C ATOM 294 CG LEU A 23 2.711 -0.196 6.506 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.312 0.318 6.811 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.751 -1.713 6.651 1.00 0.00 C ATOM 0 H LEU A 23 4.988 2.126 5.677 1.00 0.00 H new ATOM 0 HA LEU A 23 5.050 -0.760 5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.759 1.241 4.911 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.663 -0.423 4.371 1.00 0.00 H new ATOM 0 HG LEU A 23 3.414 0.235 7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.020 0.004 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.304 1.407 6.755 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.609 -0.088 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.442 -1.990 7.659 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.074 -2.166 5.926 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.766 -2.069 6.472 1.00 0.00 H new ATOM 308 N THR A 24 4.909 -0.426 2.501 1.00 0.00 N ATOM 309 CA THR A 24 5.150 -0.240 1.067 1.00 0.00 C ATOM 310 C THR A 24 4.211 -1.115 0.225 1.00 0.00 C ATOM 311 O THR A 24 3.740 -2.159 0.690 1.00 0.00 O ATOM 312 CB THR A 24 6.642 -0.521 0.694 1.00 0.00 C ATOM 313 OG1 THR A 24 6.859 -0.277 -0.703 1.00 0.00 O ATOM 314 CG2 THR A 24 7.077 -1.952 1.032 1.00 0.00 C ATOM 0 H THR A 24 4.736 -1.394 2.773 1.00 0.00 H new ATOM 0 HA THR A 24 4.938 0.805 0.839 1.00 0.00 H new ATOM 0 HB THR A 24 7.247 0.159 1.294 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.797 -0.455 -0.924 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.121 -2.091 0.752 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.963 -2.124 2.102 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.457 -2.660 0.483 1.00 0.00 H new ATOM 322 N CYS A 25 3.954 -0.670 -1.011 1.00 0.00 N ATOM 323 CA CYS A 25 3.092 -1.391 -1.944 1.00 0.00 C ATOM 324 C CYS A 25 3.928 -2.238 -2.903 1.00 0.00 C ATOM 325 O CYS A 25 4.807 -1.714 -3.598 1.00 0.00 O ATOM 326 CB CYS A 25 2.227 -0.402 -2.730 1.00 0.00 C ATOM 327 SG CYS A 25 0.857 0.328 -1.773 1.00 0.00 S ATOM 0 H CYS A 25 4.338 0.197 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 25 2.443 -2.055 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.863 0.402 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.815 -0.911 -3.601 1.00 0.00 H new ATOM 332 N ILE A 26 3.653 -3.546 -2.928 1.00 0.00 N ATOM 333 CA ILE A 26 4.380 -4.478 -3.797 1.00 0.00 C ATOM 334 C ILE A 26 3.389 -5.298 -4.653 1.00 0.00 C ATOM 335 O ILE A 26 2.514 -5.967 -4.097 1.00 0.00 O ATOM 336 CB ILE A 26 5.304 -5.432 -2.971 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.275 -4.616 -2.097 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.096 -6.374 -3.887 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.628 -5.277 -0.777 1.00 0.00 C ATOM 0 H ILE A 26 2.931 -3.984 -2.356 1.00 0.00 H new ATOM 0 HA ILE A 26 5.017 -3.889 -4.457 1.00 0.00 H new ATOM 0 HB ILE A 26 4.664 -6.037 -2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.192 -4.440 -2.659 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.833 -3.640 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.728 -7.024 -3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.404 -6.982 -4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.719 -5.787 -4.561 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.315 -4.638 -0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.721 -5.428 -0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.102 -6.240 -0.968 1.00 0.00 H new ATOM 351 N PRO A 27 3.513 -5.264 -6.022 1.00 0.00 N ATOM 352 CA PRO A 27 4.540 -4.491 -6.755 1.00 0.00 C ATOM 353 C PRO A 27 4.228 -2.991 -6.797 1.00 0.00 C ATOM 354 O PRO A 27 5.130 -2.161 -6.646 1.00 0.00 O ATOM 355 CB PRO A 27 4.508 -5.078 -8.179 1.00 0.00 C ATOM 356 CG PRO A 27 3.520 -6.201 -8.157 1.00 0.00 C ATOM 357 CD PRO A 27 2.637 -5.983 -6.963 1.00 0.00 C ATOM 0 HA PRO A 27 5.514 -4.571 -6.271 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.215 -4.319 -8.904 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.495 -5.436 -8.473 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.932 -6.216 -9.075 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.030 -7.162 -8.090 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.753 -5.398 -7.217 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.285 -6.926 -6.545 1.00 0.00 H new ATOM 365 N GLY A 28 2.944 -2.663 -7.005 1.00 0.00 N ATOM 366 CA GLY A 28 2.511 -1.273 -7.066 1.00 0.00 C ATOM 367 C GLY A 28 2.562 -0.699 -8.472 1.00 0.00 C ATOM 368 O GLY A 28 2.831 0.492 -8.645 1.00 0.00 O ATOM 0 H GLY A 28 2.195 -3.344 -7.133 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.492 -1.198 -6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.142 -0.672 -6.411 1.00 0.00 H new ATOM 372 N ASN A 29 2.317 -1.554 -9.478 1.00 0.00 N ATOM 373 CA ASN A 29 2.329 -1.133 -10.884 1.00 0.00 C ATOM 374 C ASN A 29 1.256 -1.885 -11.705 1.00 0.00 C ATOM 375 O ASN A 29 1.577 -2.853 -12.407 1.00 0.00 O ATOM 376 CB ASN A 29 3.735 -1.301 -11.511 1.00 0.00 C ATOM 377 CG ASN A 29 4.385 -2.649 -11.222 1.00 0.00 C ATOM 378 OD1 ASN A 29 5.049 -2.823 -10.200 1.00 0.00 O ATOM 379 ND2 ASN A 29 4.201 -3.604 -12.126 1.00 0.00 N ATOM 0 H ASN A 29 2.108 -2.543 -9.341 1.00 0.00 H new ATOM 0 HA ASN A 29 2.081 -0.072 -10.911 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.658 -1.170 -12.590 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.385 -0.509 -11.139 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.617 -4.525 -11.987 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.643 -3.417 -12.959 1.00 0.00 H new ATOM 386 N PRO A 30 -0.047 -1.474 -11.618 1.00 0.00 N ATOM 387 CA PRO A 30 -0.522 -0.352 -10.782 1.00 0.00 C ATOM 388 C PRO A 30 -0.930 -0.772 -9.357 1.00 0.00 C ATOM 389 O PRO A 30 -0.883 0.039 -8.426 1.00 0.00 O ATOM 390 CB PRO A 30 -1.738 0.150 -11.565 1.00 0.00 C ATOM 391 CG PRO A 30 -2.259 -1.028 -12.341 1.00 0.00 C ATOM 392 CD PRO A 30 -1.165 -2.075 -12.381 1.00 0.00 C ATOM 0 HA PRO A 30 0.258 0.392 -10.621 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.501 0.539 -10.890 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.460 0.964 -12.235 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.156 -1.430 -11.869 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.538 -0.727 -13.351 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.495 -3.011 -11.930 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.870 -2.301 -13.406 1.00 0.00 H new ATOM 400 N ASP A 31 -1.335 -2.041 -9.212 1.00 0.00 N ATOM 401 CA ASP A 31 -1.769 -2.590 -7.922 1.00 0.00 C ATOM 402 C ASP A 31 -0.607 -3.217 -7.146 1.00 0.00 C ATOM 403 O ASP A 31 0.377 -3.672 -7.739 1.00 0.00 O ATOM 404 CB ASP A 31 -2.904 -3.617 -8.121 1.00 0.00 C ATOM 405 CG ASP A 31 -2.579 -4.708 -9.136 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.029 -5.753 -8.729 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.876 -4.513 -10.333 1.00 0.00 O ATOM 0 H ASP A 31 -1.371 -2.711 -9.980 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.148 -1.759 -7.327 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.132 -4.083 -7.162 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.804 -3.092 -8.442 1.00 0.00 H new ATOM 412 N GLY A 32 -0.740 -3.222 -5.815 1.00 0.00 N ATOM 413 CA GLY A 32 0.279 -3.794 -4.948 1.00 0.00 C ATOM 414 C GLY A 32 -0.277 -4.236 -3.609 1.00 0.00 C ATOM 415 O GLY A 32 -1.495 -4.249 -3.410 1.00 0.00 O ATOM 0 H GLY A 32 -1.545 -2.835 -5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.738 -4.648 -5.447 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.067 -3.059 -4.785 1.00 0.00 H new ATOM 419 N THR A 33 0.623 -4.613 -2.700 1.00 0.00 N ATOM 420 CA THR A 33 0.242 -5.056 -1.359 1.00 0.00 C ATOM 421 C THR A 33 1.014 -4.261 -0.307 1.00 0.00 C ATOM 422 O THR A 33 2.177 -3.906 -0.523 1.00 0.00 O ATOM 423 CB THR A 33 0.507 -6.570 -1.158 1.00 0.00 C ATOM 424 OG1 THR A 33 0.378 -7.268 -2.404 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.466 -7.172 -0.148 1.00 0.00 C ATOM 0 H THR A 33 1.629 -4.620 -2.871 1.00 0.00 H new ATOM 0 HA THR A 33 -0.828 -4.881 -1.246 1.00 0.00 H new ATOM 0 HB THR A 33 1.523 -6.678 -0.777 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.130 -7.037 -2.988 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.255 -8.235 -0.028 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.351 -6.669 0.812 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.488 -7.043 -0.505 1.00 0.00 H new ATOM 433 N CYS A 34 0.359 -3.992 0.828 1.00 0.00 N ATOM 434 CA CYS A 34 0.977 -3.232 1.918 1.00 0.00 C ATOM 435 C CYS A 34 1.718 -4.148 2.895 1.00 0.00 C ATOM 436 O CYS A 34 1.102 -4.951 3.611 1.00 0.00 O ATOM 437 CB CYS A 34 -0.075 -2.401 2.659 1.00 0.00 C ATOM 438 SG CYS A 34 -0.602 -0.902 1.766 1.00 0.00 S ATOM 0 H CYS A 34 -0.599 -4.290 1.015 1.00 0.00 H new ATOM 0 HA CYS A 34 1.710 -2.558 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.949 -3.025 2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.325 -2.111 3.631 1.00 0.00 H new ATOM 443 N TYR A 35 3.049 -4.018 2.896 1.00 0.00 N ATOM 444 CA TYR A 35 3.923 -4.801 3.772 1.00 0.00 C ATOM 445 C TYR A 35 4.831 -3.878 4.588 1.00 0.00 C ATOM 446 O TYR A 35 5.044 -2.719 4.216 1.00 0.00 O ATOM 447 CB TYR A 35 4.773 -5.782 2.951 1.00 0.00 C ATOM 448 CG TYR A 35 4.051 -7.054 2.547 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.783 -8.054 3.479 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.646 -7.262 1.232 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.134 -9.218 3.113 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.995 -8.424 0.861 1.00 0.00 C ATOM 453 CZ TYR A 35 2.742 -9.397 1.804 1.00 0.00 C ATOM 454 OH TYR A 35 2.094 -10.554 1.436 1.00 0.00 O ATOM 0 H TYR A 35 3.549 -3.368 2.290 1.00 0.00 H new ATOM 0 HA TYR A 35 3.295 -5.371 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.122 -5.276 2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.657 -6.049 3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.088 -7.917 4.506 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.843 -6.503 0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.935 -9.983 3.849 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.686 -8.569 -0.164 1.00 0.00 H new ATOM 0 HH TYR A 35 1.885 -10.522 0.479 1.00 0.00 H new ATOM 464 N TYR A 36 5.364 -4.403 5.700 1.00 0.00 N ATOM 465 CA TYR A 36 6.249 -3.636 6.581 1.00 0.00 C ATOM 466 C TYR A 36 7.717 -3.857 6.211 1.00 0.00 C ATOM 467 O TYR A 36 8.138 -4.990 5.960 1.00 0.00 O ATOM 468 CB TYR A 36 6.007 -4.033 8.043 1.00 0.00 C ATOM 469 CG TYR A 36 6.417 -2.976 9.048 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.530 -1.981 9.440 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.690 -2.976 9.604 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.900 -1.016 10.358 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.068 -2.015 10.522 1.00 0.00 C ATOM 474 CZ TYR A 36 7.170 -1.037 10.895 1.00 0.00 C ATOM 475 OH TYR A 36 7.542 -0.079 11.810 1.00 0.00 O ATOM 0 H TYR A 36 5.195 -5.360 6.010 1.00 0.00 H new ATOM 0 HA TYR A 36 6.023 -2.577 6.455 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.948 -4.255 8.177 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.555 -4.951 8.254 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.535 -1.961 9.021 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.396 -3.740 9.314 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.198 -0.250 10.653 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.062 -2.030 10.945 1.00 0.00 H new ATOM 0 HH TYR A 36 7.379 0.812 11.436 1.00 0.00 H new ATOM 485 N LEU A 37 8.481 -2.760 6.181 1.00 0.00 N ATOM 486 CA LEU A 37 9.906 -2.807 5.850 1.00 0.00 C ATOM 487 C LEU A 37 10.761 -2.770 7.116 1.00 0.00 C ATOM 488 O LEU A 37 10.664 -1.779 7.873 1.00 0.00 O ATOM 489 CB LEU A 37 10.283 -1.643 4.919 1.00 0.00 C ATOM 490 CG LEU A 37 9.787 -1.761 3.473 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.630 -0.380 2.856 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.742 -2.605 2.636 1.00 0.00 C ATOM 493 OXT LEU A 37 11.522 -3.735 7.341 1.00 0.00 O ATOM 0 H LEU A 37 8.132 -1.823 6.384 1.00 0.00 H new ATOM 0 HA LEU A 37 10.101 -3.746 5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.890 -0.720 5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.369 -1.550 4.905 1.00 0.00 H new ATOM 0 HG LEU A 37 8.816 -2.256 3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.277 -0.478 1.829 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.908 0.197 3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.592 0.133 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.367 -2.673 1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.728 -2.141 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.814 -3.605 3.064 1.00 0.00 H new TER 505 LEU A 37