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= -0.334 X(o=-0.33,f=-0.57) USER MOD Single : A 13 GLN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 15 TYR OH : rot -118:sc= 0.00413 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.07! K(o=-2.1!,f=-1.1) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.527 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -53:sc= 0.833 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -9.693 9.293 5.282 1.00 0.00 N HETATM 2 CA PCA A 1 -8.625 8.348 4.952 1.00 0.00 C HETATM 3 CB PCA A 1 -9.083 7.100 5.741 1.00 0.00 C HETATM 4 CG PCA A 1 -10.328 7.359 6.449 1.00 0.00 C HETATM 5 CD PCA A 1 -10.662 8.812 6.102 1.00 0.00 C HETATM 6 OE PCA A 1 -11.651 9.420 6.511 1.00 0.00 O HETATM 7 C PCA A 1 -8.554 8.058 3.455 1.00 0.00 C HETATM 8 O PCA A 1 -9.588 7.971 2.784 1.00 0.00 O HETATM 0 H2 PCA A 1 -9.704 9.460 6.308 1.00 0.00 H new HETATM 0 HA PCA A 1 -7.626 8.707 5.202 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -9.217 6.262 5.057 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -8.309 6.811 6.452 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.118 6.681 6.127 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -10.210 7.223 7.524 1.00 0.00 H new ATOM 15 N GLY A 2 -7.327 7.912 2.945 1.00 0.00 N ATOM 16 CA GLY A 2 -7.120 7.632 1.529 1.00 0.00 C ATOM 17 C GLY A 2 -5.922 6.732 1.265 1.00 0.00 C ATOM 18 O GLY A 2 -5.350 6.769 0.172 1.00 0.00 O ATOM 0 H GLY A 2 -6.469 7.983 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.016 7.162 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.984 8.573 0.995 1.00 0.00 H new ATOM 22 N CYS A 3 -5.547 5.925 2.268 1.00 0.00 N ATOM 23 CA CYS A 3 -4.413 5.004 2.150 1.00 0.00 C ATOM 24 C CYS A 3 -4.775 3.622 2.694 1.00 0.00 C ATOM 25 O CYS A 3 -5.651 3.499 3.555 1.00 0.00 O ATOM 26 CB CYS A 3 -3.190 5.559 2.891 1.00 0.00 C ATOM 27 SG CYS A 3 -3.426 5.762 4.687 1.00 0.00 S ATOM 0 H CYS A 3 -6.017 5.894 3.173 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.168 4.905 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.344 4.893 2.721 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.927 6.525 2.460 1.00 0.00 H new ATOM 32 N ALA A 4 -4.091 2.589 2.184 1.00 0.00 N ATOM 33 CA ALA A 4 -4.333 1.208 2.610 1.00 0.00 C ATOM 34 C ALA A 4 -3.420 0.803 3.763 1.00 0.00 C ATOM 35 O ALA A 4 -2.309 1.326 3.900 1.00 0.00 O ATOM 36 CB ALA A 4 -4.137 0.255 1.441 1.00 0.00 C ATOM 0 H ALA A 4 -3.365 2.686 1.475 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.364 1.150 2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.320 -0.768 1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.835 0.509 0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.116 0.340 1.070 1.00 0.00 H new ATOM 42 N PHE A 5 -3.906 -0.132 4.587 1.00 0.00 N ATOM 43 CA PHE A 5 -3.143 -0.640 5.729 1.00 0.00 C ATOM 44 C PHE A 5 -2.440 -1.959 5.369 1.00 0.00 C ATOM 45 O PHE A 5 -2.637 -2.497 4.278 1.00 0.00 O ATOM 46 CB PHE A 5 -4.047 -0.805 6.977 1.00 0.00 C ATOM 47 CG PHE A 5 -5.352 -1.536 6.750 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.384 -2.919 6.637 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.545 -0.835 6.662 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.578 -3.585 6.439 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.742 -1.496 6.464 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.759 -2.873 6.352 1.00 0.00 C ATOM 0 H PHE A 5 -4.829 -0.553 4.482 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.375 0.093 5.977 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.483 -1.336 7.744 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.271 0.185 7.374 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.464 -3.481 6.705 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.539 0.241 6.749 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.588 -4.661 6.352 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.664 -0.937 6.397 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.693 -3.392 6.197 1.00 0.00 H new ATOM 62 N GLU A 6 -1.621 -2.468 6.300 1.00 0.00 N ATOM 63 CA GLU A 6 -0.860 -3.714 6.109 1.00 0.00 C ATOM 64 C GLU A 6 -1.776 -4.941 5.977 1.00 0.00 C ATOM 65 O GLU A 6 -2.677 -5.144 6.797 1.00 0.00 O ATOM 66 CB GLU A 6 0.103 -3.913 7.288 1.00 0.00 C ATOM 67 CG GLU A 6 1.311 -4.789 6.975 1.00 0.00 C ATOM 68 CD GLU A 6 2.196 -5.012 8.185 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.875 -4.053 8.609 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.209 -6.145 8.710 1.00 0.00 O ATOM 0 H GLU A 6 -1.466 -2.029 7.207 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.303 -3.620 5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.454 -2.937 7.623 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.446 -4.356 8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.969 -5.752 6.597 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.896 -4.325 6.181 1.00 0.00 H new ATOM 77 N GLY A 7 -1.523 -5.743 4.935 1.00 0.00 N ATOM 78 CA GLY A 7 -2.297 -6.960 4.705 1.00 0.00 C ATOM 79 C GLY A 7 -3.388 -6.830 3.649 1.00 0.00 C ATOM 80 O GLY A 7 -4.237 -7.719 3.538 1.00 0.00 O ATOM 0 H GLY A 7 -0.793 -5.569 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.616 -7.757 4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.755 -7.266 5.645 1.00 0.00 H new ATOM 84 N GLU A 8 -3.375 -5.735 2.873 1.00 0.00 N ATOM 85 CA GLU A 8 -4.380 -5.522 1.821 1.00 0.00 C ATOM 86 C GLU A 8 -3.736 -4.999 0.524 1.00 0.00 C ATOM 87 O GLU A 8 -2.524 -4.750 0.477 1.00 0.00 O ATOM 88 CB GLU A 8 -5.506 -4.574 2.312 1.00 0.00 C ATOM 89 CG GLU A 8 -5.065 -3.147 2.628 1.00 0.00 C ATOM 90 CD GLU A 8 -6.225 -2.172 2.659 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.774 -1.868 1.579 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.583 -1.711 3.761 1.00 0.00 O ATOM 0 H GLU A 8 -2.685 -4.988 2.953 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.831 -6.488 1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.284 -4.536 1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.956 -5.004 3.207 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.557 -3.133 3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.341 -2.821 1.882 1.00 0.00 H new ATOM 99 N SER A 9 -4.568 -4.836 -0.518 1.00 0.00 N ATOM 100 CA SER A 9 -4.118 -4.346 -1.822 1.00 0.00 C ATOM 101 C SER A 9 -4.211 -2.822 -1.900 1.00 0.00 C ATOM 102 O SER A 9 -5.128 -2.218 -1.336 1.00 0.00 O ATOM 103 CB SER A 9 -4.946 -4.981 -2.943 1.00 0.00 C ATOM 104 OG SER A 9 -6.335 -4.791 -2.729 1.00 0.00 O ATOM 0 H SER A 9 -5.566 -5.041 -0.476 1.00 0.00 H new ATOM 0 HA SER A 9 -3.073 -4.631 -1.946 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.660 -4.545 -3.900 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.727 -6.047 -3.000 1.00 0.00 H new ATOM 0 HG SER A 9 -6.838 -5.205 -3.461 1.00 0.00 H new ATOM 110 N CYS A 10 -3.250 -2.219 -2.607 1.00 0.00 N ATOM 111 CA CYS A 10 -3.185 -0.765 -2.773 1.00 0.00 C ATOM 112 C CYS A 10 -2.875 -0.395 -4.223 1.00 0.00 C ATOM 113 O CYS A 10 -1.940 -0.937 -4.821 1.00 0.00 O ATOM 114 CB CYS A 10 -2.118 -0.180 -1.837 1.00 0.00 C ATOM 115 SG CYS A 10 -0.552 -1.117 -1.831 1.00 0.00 S ATOM 0 H CYS A 10 -2.499 -2.723 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.157 -0.344 -2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.914 0.849 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.516 -0.148 -0.823 1.00 0.00 H new ATOM 120 N ASN A 11 -3.676 0.524 -4.777 1.00 0.00 N ATOM 121 CA ASN A 11 -3.501 0.991 -6.155 1.00 0.00 C ATOM 122 C ASN A 11 -2.771 2.330 -6.186 1.00 0.00 C ATOM 123 O ASN A 11 -3.271 3.334 -5.668 1.00 0.00 O ATOM 124 CB ASN A 11 -4.857 1.116 -6.858 1.00 0.00 C ATOM 125 CG ASN A 11 -5.225 -0.130 -7.635 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.934 -1.002 -7.133 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.737 -0.221 -8.866 1.00 0.00 N ATOM 0 H ASN A 11 -4.457 0.961 -4.286 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.897 0.255 -6.685 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.630 1.319 -6.116 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.834 1.969 -7.536 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.946 -1.039 -9.438 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.153 0.527 -9.240 1.00 0.00 H new ATOM 134 N VAL A 12 -1.598 2.343 -6.836 1.00 0.00 N ATOM 135 CA VAL A 12 -0.756 3.556 -6.940 1.00 0.00 C ATOM 136 C VAL A 12 -1.340 4.613 -7.907 1.00 0.00 C ATOM 137 O VAL A 12 -0.670 5.598 -8.237 1.00 0.00 O ATOM 138 CB VAL A 12 0.711 3.210 -7.361 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.405 2.389 -6.281 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.773 2.473 -8.703 1.00 0.00 C ATOM 0 H VAL A 12 -1.205 1.525 -7.302 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.745 3.990 -5.940 1.00 0.00 H new ATOM 0 HB VAL A 12 1.235 4.158 -7.482 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.423 2.160 -6.596 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.432 2.958 -5.352 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.857 1.460 -6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.812 2.255 -8.951 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.214 1.540 -8.632 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.337 3.099 -9.482 1.00 0.00 H new ATOM 150 N GLN A 13 -2.591 4.405 -8.335 1.00 0.00 N ATOM 151 CA GLN A 13 -3.257 5.319 -9.260 1.00 0.00 C ATOM 152 C GLN A 13 -4.289 6.198 -8.540 1.00 0.00 C ATOM 153 O GLN A 13 -4.539 7.330 -8.964 1.00 0.00 O ATOM 154 CB GLN A 13 -3.931 4.513 -10.383 1.00 0.00 C ATOM 155 CG GLN A 13 -4.091 5.272 -11.701 1.00 0.00 C ATOM 156 CD GLN A 13 -2.808 5.330 -12.512 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.540 4.454 -13.334 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.010 6.366 -12.284 1.00 0.00 N ATOM 0 H GLN A 13 -3.161 3.608 -8.052 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.505 5.982 -9.687 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.347 3.611 -10.566 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.915 4.192 -10.042 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.869 4.795 -12.296 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.428 6.287 -11.491 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.272 7.069 -11.593 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.135 6.459 -12.800 1.00 0.00 H new ATOM 167 N PHE A 14 -4.883 5.671 -7.455 1.00 0.00 N ATOM 168 CA PHE A 14 -5.912 6.404 -6.690 1.00 0.00 C ATOM 169 C PHE A 14 -5.918 6.039 -5.199 1.00 0.00 C ATOM 170 O PHE A 14 -6.325 6.859 -4.371 1.00 0.00 O ATOM 171 CB PHE A 14 -7.318 6.151 -7.281 1.00 0.00 C ATOM 172 CG PHE A 14 -7.514 4.754 -7.810 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.941 3.734 -6.978 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.239 4.464 -9.136 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.095 2.449 -7.460 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.385 3.181 -9.622 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.814 2.173 -8.783 1.00 0.00 C ATOM 0 H PHE A 14 -4.670 4.744 -7.088 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.657 7.460 -6.774 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.065 6.346 -6.512 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.496 6.863 -8.087 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.156 3.945 -5.941 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.907 5.251 -9.797 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.435 1.662 -6.803 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.164 2.966 -10.657 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.930 1.168 -9.161 1.00 0.00 H new ATOM 187 N TYR A 15 -5.471 4.820 -4.858 1.00 0.00 N ATOM 188 CA TYR A 15 -5.465 4.371 -3.462 1.00 0.00 C ATOM 189 C TYR A 15 -4.058 3.910 -3.018 1.00 0.00 C ATOM 190 O TYR A 15 -3.731 2.722 -3.126 1.00 0.00 O ATOM 191 CB TYR A 15 -6.498 3.247 -3.273 1.00 0.00 C ATOM 192 CG TYR A 15 -7.026 3.114 -1.858 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.054 3.932 -1.399 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.502 2.170 -0.985 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.541 3.811 -0.111 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.985 2.043 0.304 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.003 2.866 0.735 1.00 0.00 C ATOM 198 OH TYR A 15 -8.486 2.743 2.018 1.00 0.00 O ATOM 0 H TYR A 15 -5.113 4.136 -5.524 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.739 5.215 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.337 3.424 -3.946 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.046 2.301 -3.570 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.478 4.673 -2.060 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.703 1.524 -1.319 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.339 4.454 0.230 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.567 1.303 0.970 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.768 2.934 2.657 1.00 0.00 H new ATOM 208 N PRO A 16 -3.188 4.847 -2.530 1.00 0.00 N ATOM 209 CA PRO A 16 -1.829 4.497 -2.073 1.00 0.00 C ATOM 210 C PRO A 16 -1.819 3.851 -0.675 1.00 0.00 C ATOM 211 O PRO A 16 -2.876 3.686 -0.060 1.00 0.00 O ATOM 212 CB PRO A 16 -1.106 5.853 -2.068 1.00 0.00 C ATOM 213 CG PRO A 16 -2.170 6.877 -1.845 1.00 0.00 C ATOM 214 CD PRO A 16 -3.447 6.308 -2.412 1.00 0.00 C ATOM 0 HA PRO A 16 -1.357 3.752 -2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.353 5.893 -1.281 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.589 6.025 -3.012 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.281 7.094 -0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.913 7.815 -2.337 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.295 6.509 -1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.681 6.749 -3.381 1.00 0.00 H new ATOM 222 N CYS A 17 -0.623 3.484 -0.191 1.00 0.00 N ATOM 223 CA CYS A 17 -0.468 2.862 1.128 1.00 0.00 C ATOM 224 C CYS A 17 -0.255 3.926 2.210 1.00 0.00 C ATOM 225 O CYS A 17 0.129 5.059 1.903 1.00 0.00 O ATOM 226 CB CYS A 17 0.705 1.876 1.111 1.00 0.00 C ATOM 227 SG CYS A 17 0.652 0.635 2.444 1.00 0.00 S ATOM 0 H CYS A 17 0.253 3.609 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.383 2.318 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.719 1.361 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.637 2.436 1.187 1.00 0.00 H new ATOM 232 N CYS A 18 -0.506 3.551 3.476 1.00 0.00 N ATOM 233 CA CYS A 18 -0.357 4.471 4.613 1.00 0.00 C ATOM 234 C CYS A 18 1.118 4.612 5.051 1.00 0.00 C ATOM 235 O CYS A 18 1.689 3.670 5.614 1.00 0.00 O ATOM 236 CB CYS A 18 -1.216 3.998 5.792 1.00 0.00 C ATOM 237 SG CYS A 18 -3.001 3.923 5.436 1.00 0.00 S ATOM 0 H CYS A 18 -0.814 2.614 3.736 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.699 5.454 4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.877 3.009 6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.054 4.668 6.637 1.00 0.00 H new ATOM 242 N PRO A 19 1.766 5.790 4.781 1.00 0.00 N ATOM 243 CA PRO A 19 3.168 6.028 5.168 1.00 0.00 C ATOM 244 C PRO A 19 3.317 6.497 6.629 1.00 0.00 C ATOM 245 O PRO A 19 2.317 6.680 7.331 1.00 0.00 O ATOM 246 CB PRO A 19 3.605 7.121 4.185 1.00 0.00 C ATOM 247 CG PRO A 19 2.369 7.902 3.874 1.00 0.00 C ATOM 248 CD PRO A 19 1.198 6.961 4.054 1.00 0.00 C ATOM 0 HA PRO A 19 3.772 5.122 5.121 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.371 7.759 4.625 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.032 6.687 3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.279 8.762 4.537 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.402 8.287 2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.396 7.430 4.624 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.776 6.665 3.094 1.00 0.00 H new ATOM 256 N GLY A 20 4.569 6.684 7.067 1.00 0.00 N ATOM 257 CA GLY A 20 4.838 7.131 8.428 1.00 0.00 C ATOM 258 C GLY A 20 5.253 5.999 9.352 1.00 0.00 C ATOM 259 O GLY A 20 6.147 6.172 10.185 1.00 0.00 O ATOM 0 H GLY A 20 5.402 6.532 6.498 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.626 7.884 8.408 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.946 7.612 8.830 1.00 0.00 H new ATOM 263 N LEU A 21 4.599 4.840 9.200 1.00 0.00 N ATOM 264 CA LEU A 21 4.889 3.658 10.022 1.00 0.00 C ATOM 265 C LEU A 21 5.988 2.795 9.396 1.00 0.00 C ATOM 266 O LEU A 21 6.832 2.246 10.111 1.00 0.00 O ATOM 267 CB LEU A 21 3.617 2.820 10.218 1.00 0.00 C ATOM 268 CG LEU A 21 2.501 3.485 11.036 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.140 2.970 10.592 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.699 3.235 12.527 1.00 0.00 C ATOM 0 H LEU A 21 3.861 4.696 8.511 1.00 0.00 H new ATOM 0 HA LEU A 21 5.244 4.009 10.991 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.219 2.563 9.237 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.892 1.885 10.706 1.00 0.00 H new ATOM 0 HG LEU A 21 2.544 4.560 10.860 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.359 3.451 11.181 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.991 3.199 9.537 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.093 1.891 10.740 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.896 3.716 13.086 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.685 2.163 12.721 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.658 3.648 12.841 1.00 0.00 H new ATOM 282 N GLY A 22 5.966 2.685 8.062 1.00 0.00 N ATOM 283 CA GLY A 22 6.957 1.894 7.347 1.00 0.00 C ATOM 284 C GLY A 22 6.328 0.813 6.490 1.00 0.00 C ATOM 285 O GLY A 22 6.730 -0.353 6.562 1.00 0.00 O ATOM 0 H GLY A 22 5.273 3.135 7.464 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.555 2.551 6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.637 1.435 8.064 1.00 0.00 H new ATOM 289 N LEU A 23 5.342 1.206 5.678 1.00 0.00 N ATOM 290 CA LEU A 23 4.639 0.275 4.794 1.00 0.00 C ATOM 291 C LEU A 23 4.920 0.599 3.331 1.00 0.00 C ATOM 292 O LEU A 23 5.146 1.760 2.977 1.00 0.00 O ATOM 293 CB LEU A 23 3.124 0.314 5.057 1.00 0.00 C ATOM 294 CG LEU A 23 2.676 -0.074 6.476 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.289 0.479 6.761 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.681 -1.588 6.659 1.00 0.00 C ATOM 0 H LEU A 23 5.012 2.169 5.616 1.00 0.00 H new ATOM 0 HA LEU A 23 5.007 -0.729 5.006 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.765 1.321 4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.635 -0.354 4.348 1.00 0.00 H new ATOM 0 HG LEU A 23 3.385 0.358 7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.985 0.197 7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.307 1.566 6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.580 0.072 6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.360 -1.833 7.671 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.998 -2.043 5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.688 -1.971 6.495 1.00 0.00 H new ATOM 308 N THR A 24 4.900 -0.439 2.489 1.00 0.00 N ATOM 309 CA THR A 24 5.155 -0.287 1.054 1.00 0.00 C ATOM 310 C THR A 24 4.206 -1.161 0.223 1.00 0.00 C ATOM 311 O THR A 24 3.712 -2.186 0.704 1.00 0.00 O ATOM 312 CB THR A 24 6.643 -0.603 0.699 1.00 0.00 C ATOM 313 OG1 THR A 24 6.877 -0.386 -0.700 1.00 0.00 O ATOM 314 CG2 THR A 24 7.046 -2.037 1.062 1.00 0.00 C ATOM 0 H THR A 24 4.709 -1.398 2.779 1.00 0.00 H new ATOM 0 HA THR A 24 4.964 0.756 0.803 1.00 0.00 H new ATOM 0 HB THR A 24 7.256 0.074 1.294 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.813 -0.586 -0.910 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.090 -2.201 0.793 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.919 -2.190 2.134 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.416 -2.741 0.517 1.00 0.00 H new ATOM 322 N CYS A 25 3.965 -0.735 -1.023 1.00 0.00 N ATOM 323 CA CYS A 25 3.095 -1.459 -1.947 1.00 0.00 C ATOM 324 C CYS A 25 3.921 -2.344 -2.881 1.00 0.00 C ATOM 325 O CYS A 25 4.813 -1.855 -3.583 1.00 0.00 O ATOM 326 CB CYS A 25 2.258 -0.469 -2.764 1.00 0.00 C ATOM 327 SG CYS A 25 0.893 0.308 -1.837 1.00 0.00 S ATOM 0 H CYS A 25 4.367 0.117 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 25 2.427 -2.096 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.913 0.314 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.845 -0.988 -3.629 1.00 0.00 H new ATOM 332 N ILE A 26 3.622 -3.648 -2.876 1.00 0.00 N ATOM 333 CA ILE A 26 4.336 -4.615 -3.718 1.00 0.00 C ATOM 334 C ILE A 26 3.334 -5.442 -4.553 1.00 0.00 C ATOM 335 O ILE A 26 2.450 -6.084 -3.980 1.00 0.00 O ATOM 336 CB ILE A 26 5.245 -5.561 -2.867 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.223 -4.739 -2.006 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.029 -6.531 -3.759 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.563 -5.377 -0.672 1.00 0.00 C ATOM 0 H ILE A 26 2.889 -4.059 -2.297 1.00 0.00 H new ATOM 0 HA ILE A 26 4.983 -4.053 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 26 4.595 -6.143 -2.214 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.144 -4.586 -2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.792 -3.754 -1.826 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.651 -7.175 -3.137 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.332 -7.143 -4.332 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.662 -5.966 -4.443 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.256 -4.735 -0.128 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.652 -5.505 -0.087 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.025 -6.349 -0.841 1.00 0.00 H new ATOM 351 N PRO A 27 3.457 -5.444 -5.922 1.00 0.00 N ATOM 352 CA PRO A 27 4.494 -4.704 -6.676 1.00 0.00 C ATOM 353 C PRO A 27 4.205 -3.201 -6.751 1.00 0.00 C ATOM 354 O PRO A 27 5.119 -2.381 -6.619 1.00 0.00 O ATOM 355 CB PRO A 27 4.450 -5.323 -8.085 1.00 0.00 C ATOM 356 CG PRO A 27 3.440 -6.426 -8.040 1.00 0.00 C ATOM 357 CD PRO A 27 2.568 -6.174 -6.844 1.00 0.00 C ATOM 0 HA PRO A 27 5.468 -4.788 -6.193 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.173 -4.575 -8.828 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.430 -5.707 -8.370 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.846 -6.442 -8.954 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.931 -7.396 -7.962 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.688 -5.585 -7.105 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.210 -7.105 -6.404 1.00 0.00 H new ATOM 365 N GLY A 28 2.925 -2.859 -6.964 1.00 0.00 N ATOM 366 CA GLY A 28 2.511 -1.465 -7.051 1.00 0.00 C ATOM 367 C GLY A 28 2.551 -0.918 -8.468 1.00 0.00 C ATOM 368 O GLY A 28 2.844 0.264 -8.664 1.00 0.00 O ATOM 0 H GLY A 28 2.167 -3.532 -7.078 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.499 -1.368 -6.659 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.158 -0.860 -6.416 1.00 0.00 H new ATOM 372 N ASN A 29 2.271 -1.782 -9.458 1.00 0.00 N ATOM 373 CA ASN A 29 2.268 -1.375 -10.870 1.00 0.00 C ATOM 374 C ASN A 29 1.189 -2.136 -11.676 1.00 0.00 C ATOM 375 O ASN A 29 1.499 -3.138 -12.334 1.00 0.00 O ATOM 376 CB ASN A 29 3.666 -1.551 -11.513 1.00 0.00 C ATOM 377 CG ASN A 29 4.300 -2.910 -11.250 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.088 -3.863 -12.000 1.00 0.00 O ATOM 379 ND2 ASN A 29 5.085 -3.000 -10.183 1.00 0.00 N ATOM 0 H ASN A 29 2.044 -2.765 -9.305 1.00 0.00 H new ATOM 0 HA ASN A 29 2.019 -0.314 -10.900 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.581 -1.403 -12.590 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.329 -0.773 -11.136 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.540 -3.885 -9.958 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.233 -2.184 -9.588 1.00 0.00 H new ATOM 386 N PRO A 30 -0.108 -1.696 -11.624 1.00 0.00 N ATOM 387 CA PRO A 30 -0.570 -0.534 -10.837 1.00 0.00 C ATOM 388 C PRO A 30 -0.976 -0.891 -9.395 1.00 0.00 C ATOM 389 O PRO A 30 -0.918 -0.045 -8.498 1.00 0.00 O ATOM 390 CB PRO A 30 -1.784 -0.053 -11.636 1.00 0.00 C ATOM 391 CG PRO A 30 -2.325 -1.259 -12.349 1.00 0.00 C ATOM 392 CD PRO A 30 -1.228 -2.305 -12.380 1.00 0.00 C ATOM 0 HA PRO A 30 0.216 0.210 -10.712 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.537 0.379 -10.977 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.499 0.723 -12.346 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.206 -1.644 -11.836 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.634 -0.998 -13.361 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.556 -3.237 -11.920 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.934 -2.541 -13.403 1.00 0.00 H new ATOM 400 N ASP A 31 -1.391 -2.150 -9.199 1.00 0.00 N ATOM 401 CA ASP A 31 -1.821 -2.646 -7.889 1.00 0.00 C ATOM 402 C ASP A 31 -0.648 -3.241 -7.106 1.00 0.00 C ATOM 403 O ASP A 31 0.347 -3.680 -7.693 1.00 0.00 O ATOM 404 CB ASP A 31 -2.919 -3.702 -8.063 1.00 0.00 C ATOM 405 CG ASP A 31 -3.868 -3.771 -6.879 1.00 0.00 C ATOM 406 OD1 ASP A 31 -3.412 -4.130 -5.773 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.065 -3.469 -7.060 1.00 0.00 O ATOM 0 H ASP A 31 -1.437 -2.848 -9.941 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.214 -1.802 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.488 -3.481 -8.966 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.457 -4.678 -8.209 1.00 0.00 H new ATOM 412 N GLY A 32 -0.788 -3.242 -5.779 1.00 0.00 N ATOM 413 CA GLY A 32 0.238 -3.783 -4.901 1.00 0.00 C ATOM 414 C GLY A 32 -0.317 -4.213 -3.558 1.00 0.00 C ATOM 415 O GLY A 32 -1.531 -4.189 -3.346 1.00 0.00 O ATOM 0 H GLY A 32 -1.605 -2.872 -5.293 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.713 -4.637 -5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.013 -3.032 -4.747 1.00 0.00 H new ATOM 419 N THR A 33 0.580 -4.622 -2.660 1.00 0.00 N ATOM 420 CA THR A 33 0.199 -5.057 -1.317 1.00 0.00 C ATOM 421 C THR A 33 0.982 -4.263 -0.274 1.00 0.00 C ATOM 422 O THR A 33 2.158 -3.952 -0.482 1.00 0.00 O ATOM 423 CB THR A 33 0.450 -6.572 -1.110 1.00 0.00 C ATOM 424 OG1 THR A 33 0.302 -7.276 -2.351 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.519 -7.159 -0.087 1.00 0.00 C ATOM 0 H THR A 33 1.583 -4.661 -2.841 1.00 0.00 H new ATOM 0 HA THR A 33 -0.869 -4.874 -1.201 1.00 0.00 H new ATOM 0 HB THR A 33 1.468 -6.688 -0.738 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.050 -7.054 -2.944 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.318 -8.223 0.036 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.390 -6.652 0.869 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.543 -7.021 -0.435 1.00 0.00 H new ATOM 433 N CYS A 34 0.322 -3.944 0.845 1.00 0.00 N ATOM 434 CA CYS A 34 0.952 -3.178 1.923 1.00 0.00 C ATOM 435 C CYS A 34 1.662 -4.090 2.927 1.00 0.00 C ATOM 436 O CYS A 34 1.022 -4.870 3.646 1.00 0.00 O ATOM 437 CB CYS A 34 -0.082 -2.303 2.638 1.00 0.00 C ATOM 438 SG CYS A 34 -0.567 -0.813 1.707 1.00 0.00 S ATOM 0 H CYS A 34 -0.647 -4.205 1.026 1.00 0.00 H new ATOM 0 HA CYS A 34 1.706 -2.535 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.972 -2.900 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.321 -2.000 3.604 1.00 0.00 H new ATOM 443 N TYR A 35 2.995 -3.981 2.947 1.00 0.00 N ATOM 444 CA TYR A 35 3.841 -4.762 3.850 1.00 0.00 C ATOM 445 C TYR A 35 4.764 -3.841 4.651 1.00 0.00 C ATOM 446 O TYR A 35 5.015 -2.701 4.246 1.00 0.00 O ATOM 447 CB TYR A 35 4.675 -5.783 3.061 1.00 0.00 C ATOM 448 CG TYR A 35 3.925 -7.046 2.677 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.622 -8.018 3.627 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.529 -7.272 1.363 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.948 -9.173 3.279 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.852 -8.426 1.010 1.00 0.00 C ATOM 453 CZ TYR A 35 2.565 -9.371 1.971 1.00 0.00 C ATOM 454 OH TYR A 35 1.892 -10.520 1.621 1.00 0.00 O ATOM 0 H TYR A 35 3.515 -3.349 2.338 1.00 0.00 H new ATOM 0 HA TYR A 35 3.193 -5.299 4.543 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.047 -5.306 2.154 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.546 -6.059 3.656 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.919 -7.866 4.654 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.753 -6.535 0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.723 -9.917 4.029 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.550 -8.585 -0.015 1.00 0.00 H new ATOM 0 HH TYR A 35 1.694 -10.504 0.661 1.00 0.00 H new ATOM 464 N TYR A 36 5.266 -4.346 5.786 1.00 0.00 N ATOM 465 CA TYR A 36 6.161 -3.578 6.656 1.00 0.00 C ATOM 466 C TYR A 36 7.627 -3.842 6.305 1.00 0.00 C ATOM 467 O TYR A 36 8.026 -4.992 6.099 1.00 0.00 O ATOM 468 CB TYR A 36 5.897 -3.932 8.125 1.00 0.00 C ATOM 469 CG TYR A 36 6.323 -2.858 9.107 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.455 -1.836 9.469 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.592 -2.872 9.672 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.840 -0.856 10.365 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.985 -1.896 10.568 1.00 0.00 C ATOM 474 CZ TYR A 36 7.105 -0.891 10.911 1.00 0.00 C ATOM 475 OH TYR A 36 7.492 0.082 11.804 1.00 0.00 O ATOM 0 H TYR A 36 5.065 -5.288 6.122 1.00 0.00 H new ATOM 0 HA TYR A 36 5.961 -2.518 6.502 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.832 -4.126 8.255 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.422 -4.857 8.365 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.463 -1.806 9.044 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.283 -3.659 9.407 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.153 -0.067 10.636 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.976 -1.920 10.997 1.00 0.00 H new ATOM 0 HH TYR A 36 7.346 0.966 11.408 1.00 0.00 H new ATOM 485 N LEU A 37 8.414 -2.762 6.241 1.00 0.00 N ATOM 486 CA LEU A 37 9.839 -2.850 5.921 1.00 0.00 C ATOM 487 C LEU A 37 10.687 -2.796 7.192 1.00 0.00 C ATOM 488 O LEU A 37 11.421 -3.773 7.452 1.00 0.00 O ATOM 489 CB LEU A 37 10.247 -1.720 4.962 1.00 0.00 C ATOM 490 CG LEU A 37 9.746 -1.861 3.519 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.624 -0.491 2.869 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.679 -2.749 2.702 1.00 0.00 C ATOM 493 OXT LEU A 37 10.604 -1.783 7.922 1.00 0.00 O ATOM 0 H LEU A 37 8.083 -1.812 6.408 1.00 0.00 H new ATOM 0 HA LEU A 37 10.016 -3.807 5.430 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.880 -0.776 5.364 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.335 -1.657 4.945 1.00 0.00 H new ATOM 0 HG LEU A 37 8.763 -2.331 3.544 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.268 -0.604 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.918 0.118 3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.599 -0.004 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.302 -2.833 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.676 -2.310 2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.727 -3.740 3.154 1.00 0.00 H new TER 505 LEU A 37