USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 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 Set 1.1: A 16 HIS : no HD1:sc= -7.68! C(o=-8.5!,f=-12!) USER MOD Set 1.2: A 36 TYR OH : rot 171:sc= -0.855 USER MOD Set 2.1: A 32 CYS SG : rot -106:sc= 0.252! USER MOD Set 2.2: A 41 CYS SG : rot -119:sc= -4.15! USER MOD Set 3.1: A 6 CYS SG : rot 134:sc= 0.931 USER MOD Set 3.2: A 10 MET CE :methyl 176:sc= 0 (180deg=0) USER MOD Set 3.3: A 14 CYS SG : rot -150:sc= -0.197! USER MOD Set 3.4: A 19 CYS SG : rot -90:sc= -0.619! USER MOD Set 3.5: A 30 CYS SG : rot -155:sc= 0.466! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0291 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -46:sc= 0.246 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.287 F(o=-1.8,f=-0.29) USER MOD Single : A 13 TYR OH : rot -109:sc= 0.108 USER MOD Single : A 18 GLN : amide:sc= -0.39 K(o=-0.39,f=-3.6!) USER MOD Single : A 21 TYR OH : rot 39:sc= -1.35 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 55:sc= 0.633 USER MOD Single : A 27 GLN : amide:sc= -0.0865 K(o=-0.086,f=-0.74) USER MOD Single : A 28 ASN : amide:sc= -2.17! C(o=-2.2!,f=-3.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -46:sc= 0.569 USER MOD Single : A 43 HIS :FLIP no HE2:sc= -9.22! C(o=-11!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -6.638 12.618 -5.274 1.00 0.00 N ATOM 20 CA SER A 2 -6.774 12.975 -3.833 1.00 0.00 C ATOM 21 C SER A 2 -5.925 12.035 -2.974 1.00 0.00 C ATOM 22 O SER A 2 -6.399 11.452 -2.018 1.00 0.00 O ATOM 23 CB SER A 2 -8.259 12.797 -3.517 1.00 0.00 C ATOM 24 OG SER A 2 -8.907 14.061 -3.581 1.00 0.00 O ATOM 0 HA SER A 2 -6.434 13.989 -3.625 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.714 12.106 -4.227 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.382 12.362 -2.525 1.00 0.00 H new ATOM 0 HG SER A 2 -9.860 13.951 -3.381 1.00 0.00 H new ATOM 30 N ILE A 3 -4.674 11.882 -3.308 1.00 0.00 N ATOM 31 CA ILE A 3 -3.792 10.979 -2.513 1.00 0.00 C ATOM 32 C ILE A 3 -2.414 11.618 -2.327 1.00 0.00 C ATOM 33 O ILE A 3 -1.988 12.438 -3.117 1.00 0.00 O ATOM 34 CB ILE A 3 -3.683 9.701 -3.343 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.934 8.636 -2.538 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.917 9.994 -4.635 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.760 7.349 -2.501 1.00 0.00 C ATOM 0 H ILE A 3 -4.223 12.343 -4.098 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.189 10.785 -1.517 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.682 9.340 -3.588 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.960 8.443 -2.988 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.751 8.993 -1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.839 9.082 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.448 10.754 -5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.918 10.355 -4.392 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.227 6.591 -1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.723 7.548 -2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.920 6.990 -3.518 1.00 0.00 H new ATOM 49 N THR A 4 -1.713 11.251 -1.290 1.00 0.00 N ATOM 50 CA THR A 4 -0.363 11.840 -1.057 1.00 0.00 C ATOM 51 C THR A 4 0.673 10.729 -0.859 1.00 0.00 C ATOM 52 O THR A 4 0.337 9.597 -0.573 1.00 0.00 O ATOM 53 CB THR A 4 -0.508 12.669 0.220 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.818 13.216 0.281 1.00 0.00 O ATOM 55 CG2 THR A 4 0.522 13.800 0.216 1.00 0.00 C ATOM 0 H THR A 4 -2.016 10.569 -0.594 1.00 0.00 H new ATOM 0 HA THR A 4 -0.025 12.443 -1.900 1.00 0.00 H new ATOM 0 HB THR A 4 -0.340 12.032 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.913 13.746 1.100 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.418 14.390 1.126 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.526 13.378 0.170 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.357 14.439 -0.651 1.00 0.00 H new ATOM 63 N LYS A 5 1.929 11.044 -1.012 1.00 0.00 N ATOM 64 CA LYS A 5 2.986 10.011 -0.836 1.00 0.00 C ATOM 65 C LYS A 5 3.346 9.866 0.645 1.00 0.00 C ATOM 66 O LYS A 5 2.814 10.554 1.493 1.00 0.00 O ATOM 67 CB LYS A 5 4.179 10.541 -1.629 1.00 0.00 C ATOM 68 CG LYS A 5 4.773 11.753 -0.910 1.00 0.00 C ATOM 69 CD LYS A 5 4.802 12.950 -1.864 1.00 0.00 C ATOM 70 CE LYS A 5 4.069 14.131 -1.224 1.00 0.00 C ATOM 71 NZ LYS A 5 4.510 15.323 -2.001 1.00 0.00 N ATOM 0 H LYS A 5 2.269 11.975 -1.252 1.00 0.00 H new ATOM 0 HA LYS A 5 2.668 9.027 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.934 9.762 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.865 10.820 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.180 11.992 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.781 11.526 -0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.833 13.226 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.331 12.686 -2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.988 14.002 -1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.325 14.230 -0.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.049 16.175 -1.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.542 15.425 -1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.247 15.203 -3.000 1.00 0.00 H new ATOM 85 N CYS A 6 4.246 8.976 0.962 1.00 0.00 N ATOM 86 CA CYS A 6 4.641 8.788 2.388 1.00 0.00 C ATOM 87 C CYS A 6 6.064 9.307 2.612 1.00 0.00 C ATOM 88 O CYS A 6 6.497 10.251 1.982 1.00 0.00 O ATOM 89 CB CYS A 6 4.576 7.279 2.620 1.00 0.00 C ATOM 90 SG CYS A 6 2.906 6.682 2.260 1.00 0.00 S ATOM 0 H CYS A 6 4.725 8.371 0.296 1.00 0.00 H new ATOM 0 HA CYS A 6 3.992 9.333 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.300 6.771 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.842 7.048 3.651 1.00 0.00 H new ATOM 0 HG CYS A 6 2.977 5.611 1.527 1.00 0.00 H new ATOM 95 N SER A 7 6.794 8.697 3.505 1.00 0.00 N ATOM 96 CA SER A 7 8.189 9.155 3.767 1.00 0.00 C ATOM 97 C SER A 7 9.137 7.953 3.820 1.00 0.00 C ATOM 98 O SER A 7 8.782 6.854 3.445 1.00 0.00 O ATOM 99 CB SER A 7 8.129 9.851 5.126 1.00 0.00 C ATOM 100 OG SER A 7 9.113 10.875 5.173 1.00 0.00 O ATOM 0 H SER A 7 6.486 7.902 4.064 1.00 0.00 H new ATOM 0 HA SER A 7 8.560 9.819 2.986 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.138 10.275 5.287 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.300 9.129 5.925 1.00 0.00 H new ATOM 0 HG SER A 7 9.076 11.325 6.043 1.00 0.00 H new ATOM 106 N SER A 8 10.341 8.155 4.282 1.00 0.00 N ATOM 107 CA SER A 8 11.309 7.022 4.357 1.00 0.00 C ATOM 108 C SER A 8 11.093 6.224 5.646 1.00 0.00 C ATOM 109 O SER A 8 11.906 5.403 6.022 1.00 0.00 O ATOM 110 CB SER A 8 12.688 7.682 4.361 1.00 0.00 C ATOM 111 OG SER A 8 13.682 6.690 4.139 1.00 0.00 O ATOM 0 H SER A 8 10.696 9.053 4.610 1.00 0.00 H new ATOM 0 HA SER A 8 11.192 6.323 3.529 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.741 8.446 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.862 8.182 5.314 1.00 0.00 H new ATOM 0 HG SER A 8 13.502 5.913 4.709 1.00 0.00 H new ATOM 117 N ASP A 9 10.002 6.457 6.323 1.00 0.00 N ATOM 118 CA ASP A 9 9.736 5.709 7.586 1.00 0.00 C ATOM 119 C ASP A 9 8.304 5.166 7.589 1.00 0.00 C ATOM 120 O ASP A 9 7.726 4.915 8.628 1.00 0.00 O ATOM 121 CB ASP A 9 9.922 6.736 8.703 1.00 0.00 C ATOM 122 CG ASP A 9 10.596 6.069 9.903 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.533 4.854 9.993 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.165 6.785 10.711 1.00 0.00 O ATOM 0 H ASP A 9 9.284 7.131 6.058 1.00 0.00 H new ATOM 0 HA ASP A 9 10.400 4.853 7.705 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.529 7.569 8.348 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.957 7.148 8.997 1.00 0.00 H new ATOM 129 N MET A 10 7.728 4.983 6.433 1.00 0.00 N ATOM 130 CA MET A 10 6.334 4.457 6.370 1.00 0.00 C ATOM 131 C MET A 10 6.294 3.160 5.556 1.00 0.00 C ATOM 132 O MET A 10 5.273 2.509 5.456 1.00 0.00 O ATOM 133 CB MET A 10 5.526 5.552 5.673 1.00 0.00 C ATOM 134 CG MET A 10 4.032 5.293 5.873 1.00 0.00 C ATOM 135 SD MET A 10 3.352 6.532 7.004 1.00 0.00 S ATOM 136 CE MET A 10 2.212 7.306 5.831 1.00 0.00 C ATOM 0 H MET A 10 8.161 5.175 5.530 1.00 0.00 H new ATOM 0 HA MET A 10 5.937 4.225 7.358 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.793 6.528 6.077 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.763 5.572 4.609 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.513 5.335 4.915 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.876 4.292 6.276 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.624 8.068 6.343 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.779 7.768 5.023 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.545 6.549 5.419 1.00 0.00 H new ATOM 146 N ASN A 11 7.399 2.781 4.974 1.00 0.00 N ATOM 147 CA ASN A 11 7.425 1.527 4.167 1.00 0.00 C ATOM 148 C ASN A 11 7.817 0.337 5.048 1.00 0.00 C ATOM 149 O ASN A 11 8.744 -0.389 4.750 1.00 0.00 O ATOM 150 CB ASN A 11 8.484 1.769 3.091 1.00 0.00 C ATOM 151 CG ASN A 11 9.807 2.155 3.754 1.00 0.00 C ATOM 152 OD1 ASN A 11 10.282 3.358 3.583 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 10.416 1.352 4.435 1.00 0.00 N flip ATOM 0 H ASN A 11 8.285 3.285 5.022 1.00 0.00 H new ATOM 0 HA ASN A 11 6.451 1.295 3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.616 0.871 2.487 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.158 2.561 2.417 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.045 0.411 4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.298 1.619 4.872 1.00 0.00 H new ATOM 160 N GLY A 12 7.118 0.134 6.131 1.00 0.00 N ATOM 161 CA GLY A 12 7.452 -1.008 7.029 1.00 0.00 C ATOM 162 C GLY A 12 6.253 -1.954 7.127 1.00 0.00 C ATOM 163 O GLY A 12 6.296 -2.954 7.816 1.00 0.00 O ATOM 0 H GLY A 12 6.331 0.709 6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.320 -1.544 6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.718 -0.639 8.019 1.00 0.00 H new ATOM 167 N TYR A 13 5.183 -1.648 6.446 1.00 0.00 N ATOM 168 CA TYR A 13 3.984 -2.532 6.505 1.00 0.00 C ATOM 169 C TYR A 13 3.832 -3.308 5.193 1.00 0.00 C ATOM 170 O TYR A 13 3.936 -4.518 5.162 1.00 0.00 O ATOM 171 CB TYR A 13 2.803 -1.581 6.708 1.00 0.00 C ATOM 172 CG TYR A 13 1.512 -2.303 6.412 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.151 -3.421 7.172 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.677 -1.857 5.382 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.045 -4.093 6.901 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.521 -2.529 5.111 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.882 -3.647 5.870 1.00 0.00 C ATOM 178 OH TYR A 13 -2.062 -4.311 5.604 1.00 0.00 O ATOM 0 H TYR A 13 5.087 -0.825 5.852 1.00 0.00 H new ATOM 0 HA TYR A 13 4.054 -3.272 7.303 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.796 -1.208 7.732 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.905 -0.715 6.054 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.796 -3.765 7.967 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.957 -0.994 4.796 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.324 -4.956 7.487 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.166 -2.184 4.316 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.980 -4.796 4.757 1.00 0.00 H new ATOM 188 N CYS A 14 3.585 -2.623 4.111 1.00 0.00 N ATOM 189 CA CYS A 14 3.425 -3.323 2.803 1.00 0.00 C ATOM 190 C CYS A 14 4.793 -3.566 2.158 1.00 0.00 C ATOM 191 O CYS A 14 5.564 -2.650 1.954 1.00 0.00 O ATOM 192 CB CYS A 14 2.587 -2.374 1.946 1.00 0.00 C ATOM 193 SG CYS A 14 3.438 -0.784 1.796 1.00 0.00 S ATOM 0 H CYS A 14 3.487 -1.608 4.075 1.00 0.00 H new ATOM 0 HA CYS A 14 2.951 -4.299 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.425 -2.806 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.605 -2.232 2.397 1.00 0.00 H new ATOM 0 HG CYS A 14 2.561 0.166 1.658 1.00 0.00 H new ATOM 198 N LEU A 15 5.099 -4.794 1.836 1.00 0.00 N ATOM 199 CA LEU A 15 6.418 -5.093 1.204 1.00 0.00 C ATOM 200 C LEU A 15 6.308 -5.004 -0.322 1.00 0.00 C ATOM 201 O LEU A 15 7.160 -4.441 -0.980 1.00 0.00 O ATOM 202 CB LEU A 15 6.752 -6.526 1.632 1.00 0.00 C ATOM 203 CG LEU A 15 6.714 -6.648 3.158 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.475 -7.904 3.584 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.368 -5.419 3.797 1.00 0.00 C ATOM 0 H LEU A 15 4.494 -5.602 1.983 1.00 0.00 H new ATOM 0 HA LEU A 15 7.189 -4.386 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.040 -7.221 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.740 -6.802 1.263 1.00 0.00 H new ATOM 0 HG LEU A 15 5.677 -6.714 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.450 -7.994 4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.008 -8.782 3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.510 -7.833 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.337 -5.513 4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.405 -5.346 3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.828 -4.521 3.495 1.00 0.00 H new ATOM 217 N HIS A 16 5.271 -5.559 -0.888 1.00 0.00 N ATOM 218 CA HIS A 16 5.116 -5.508 -2.374 1.00 0.00 C ATOM 219 C HIS A 16 3.889 -4.673 -2.748 1.00 0.00 C ATOM 220 O HIS A 16 2.787 -5.177 -2.835 1.00 0.00 O ATOM 221 CB HIS A 16 4.925 -6.964 -2.815 1.00 0.00 C ATOM 222 CG HIS A 16 5.823 -7.862 -2.008 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.549 -8.169 -0.688 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.993 -8.511 -2.311 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.535 -8.966 -0.243 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.442 -9.209 -1.193 1.00 0.00 N ATOM 0 H HIS A 16 4.525 -6.045 -0.389 1.00 0.00 H new ATOM 0 HA HIS A 16 5.978 -5.049 -2.858 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.884 -7.260 -2.682 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.152 -7.065 -3.876 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.490 -8.485 -3.270 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.588 -9.362 0.760 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.282 -9.782 -1.116 1.00 0.00 H new ATOM 234 N GLY A 17 4.072 -3.401 -2.971 1.00 0.00 N ATOM 235 CA GLY A 17 2.914 -2.538 -3.339 1.00 0.00 C ATOM 236 C GLY A 17 3.366 -1.078 -3.412 1.00 0.00 C ATOM 237 O GLY A 17 4.544 -0.780 -3.374 1.00 0.00 O ATOM 0 H GLY A 17 4.971 -2.922 -2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.505 -2.851 -4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.118 -2.647 -2.603 1.00 0.00 H new ATOM 241 N GLN A 18 2.439 -0.165 -3.514 1.00 0.00 N ATOM 242 CA GLN A 18 2.816 1.277 -3.586 1.00 0.00 C ATOM 243 C GLN A 18 2.398 1.997 -2.300 1.00 0.00 C ATOM 244 O GLN A 18 1.374 1.701 -1.717 1.00 0.00 O ATOM 245 CB GLN A 18 2.046 1.831 -4.786 1.00 0.00 C ATOM 246 CG GLN A 18 2.667 1.304 -6.081 1.00 0.00 C ATOM 247 CD GLN A 18 3.492 2.410 -6.740 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.395 3.561 -6.363 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.305 2.110 -7.716 1.00 0.00 N ATOM 0 H GLN A 18 1.437 -0.354 -3.551 1.00 0.00 H new ATOM 0 HA GLN A 18 3.892 1.417 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.998 1.536 -4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.071 2.921 -4.776 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.299 0.442 -5.869 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.885 0.966 -6.760 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.387 1.144 -8.033 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.859 2.842 -8.162 1.00 0.00 H new ATOM 258 N CYS A 19 3.186 2.938 -1.853 1.00 0.00 N ATOM 259 CA CYS A 19 2.834 3.674 -0.604 1.00 0.00 C ATOM 260 C CYS A 19 2.116 4.983 -0.940 1.00 0.00 C ATOM 261 O CYS A 19 2.583 5.773 -1.737 1.00 0.00 O ATOM 262 CB CYS A 19 4.173 3.958 0.078 1.00 0.00 C ATOM 263 SG CYS A 19 3.954 3.915 1.874 1.00 0.00 S ATOM 0 H CYS A 19 4.057 3.229 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 19 2.162 3.101 0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.913 3.218 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.551 4.933 -0.230 1.00 0.00 H new ATOM 0 HG CYS A 19 3.653 5.105 2.303 1.00 0.00 H new ATOM 268 N ILE A 20 0.983 5.218 -0.337 1.00 0.00 N ATOM 269 CA ILE A 20 0.230 6.475 -0.614 1.00 0.00 C ATOM 270 C ILE A 20 -0.498 6.940 0.652 1.00 0.00 C ATOM 271 O ILE A 20 -0.311 6.398 1.725 1.00 0.00 O ATOM 272 CB ILE A 20 -0.784 6.110 -1.700 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.548 4.855 -1.277 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.070 5.870 -3.034 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.730 3.594 -1.585 1.00 0.00 C ATOM 0 H ILE A 20 0.544 4.592 0.338 1.00 0.00 H new ATOM 0 HA ILE A 20 0.889 7.285 -0.928 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.486 6.934 -1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.769 4.900 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.504 4.811 -1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.803 5.611 -3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.459 6.775 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.643 5.053 -2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.291 2.712 -1.276 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.531 3.542 -2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.214 3.631 -1.042 1.00 0.00 H new ATOM 287 N TYR A 21 -1.333 7.936 0.531 1.00 0.00 N ATOM 288 CA TYR A 21 -2.080 8.436 1.721 1.00 0.00 C ATOM 289 C TYR A 21 -3.500 8.839 1.311 1.00 0.00 C ATOM 290 O TYR A 21 -3.702 9.488 0.304 1.00 0.00 O ATOM 291 CB TYR A 21 -1.285 9.655 2.198 1.00 0.00 C ATOM 292 CG TYR A 21 -2.132 10.476 3.139 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.968 11.477 2.633 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.080 10.237 4.517 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.752 12.241 3.505 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.864 11.001 5.390 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.701 12.003 4.883 1.00 0.00 C ATOM 298 OH TYR A 21 -4.474 12.756 5.743 1.00 0.00 O ATOM 0 H TYR A 21 -1.531 8.426 -0.342 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.177 7.684 2.504 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.373 9.333 2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.981 10.260 1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.008 11.660 1.569 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.435 9.463 4.907 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.397 13.014 3.114 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.823 10.818 6.454 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.352 12.917 5.338 1.00 0.00 H new ATOM 308 N LEU A 22 -4.488 8.457 2.076 1.00 0.00 N ATOM 309 CA LEU A 22 -5.890 8.820 1.709 1.00 0.00 C ATOM 310 C LEU A 22 -6.265 10.189 2.280 1.00 0.00 C ATOM 311 O LEU A 22 -6.086 10.455 3.452 1.00 0.00 O ATOM 312 CB LEU A 22 -6.762 7.729 2.326 1.00 0.00 C ATOM 313 CG LEU A 22 -7.246 6.784 1.227 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.295 7.491 0.368 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.062 6.372 0.347 1.00 0.00 C ATOM 0 H LEU A 22 -4.388 7.913 2.933 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.019 8.886 0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.195 7.175 3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.614 8.176 2.838 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.687 5.897 1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.639 6.816 -0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.140 7.783 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.855 8.379 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.408 5.698 -0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.620 7.259 -0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.314 5.865 0.957 1.00 0.00 H new ATOM 327 N VAL A 23 -6.789 11.060 1.460 1.00 0.00 N ATOM 328 CA VAL A 23 -7.182 12.412 1.956 1.00 0.00 C ATOM 329 C VAL A 23 -8.639 12.406 2.429 1.00 0.00 C ATOM 330 O VAL A 23 -9.031 13.196 3.265 1.00 0.00 O ATOM 331 CB VAL A 23 -7.004 13.352 0.768 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.119 13.108 -0.249 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.067 14.798 1.263 1.00 0.00 C ATOM 0 H VAL A 23 -6.962 10.895 0.469 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.576 12.723 2.807 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.040 13.168 0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.991 13.780 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.077 12.075 -0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.086 13.295 0.219 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.941 15.477 0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.033 14.980 1.734 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.272 14.969 1.989 1.00 0.00 H new ATOM 343 N ASP A 24 -9.444 11.512 1.918 1.00 0.00 N ATOM 344 CA ASP A 24 -10.865 11.458 2.362 1.00 0.00 C ATOM 345 C ASP A 24 -10.931 10.756 3.721 1.00 0.00 C ATOM 346 O ASP A 24 -11.930 10.789 4.411 1.00 0.00 O ATOM 347 CB ASP A 24 -11.590 10.640 1.293 1.00 0.00 C ATOM 348 CG ASP A 24 -11.410 11.308 -0.072 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.469 12.526 -0.125 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.216 10.591 -1.039 1.00 0.00 O ATOM 0 H ASP A 24 -9.180 10.821 1.216 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.315 12.444 2.475 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.195 9.624 1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.650 10.564 1.535 1.00 0.00 H new ATOM 355 N MET A 25 -9.849 10.140 4.107 1.00 0.00 N ATOM 356 CA MET A 25 -9.787 9.444 5.418 1.00 0.00 C ATOM 357 C MET A 25 -8.335 9.457 5.890 1.00 0.00 C ATOM 358 O MET A 25 -7.673 8.440 5.911 1.00 0.00 O ATOM 359 CB MET A 25 -10.261 8.017 5.145 1.00 0.00 C ATOM 360 CG MET A 25 -10.983 7.474 6.381 1.00 0.00 C ATOM 361 SD MET A 25 -10.505 5.750 6.650 1.00 0.00 S ATOM 362 CE MET A 25 -11.912 4.990 5.801 1.00 0.00 C ATOM 0 H MET A 25 -8.991 10.090 3.558 1.00 0.00 H new ATOM 0 HA MET A 25 -10.400 9.912 6.188 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.930 8.003 4.284 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.411 7.381 4.898 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.730 8.073 7.256 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.062 7.547 6.246 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.821 3.905 5.845 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.839 5.296 6.287 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.925 5.311 4.759 1.00 0.00 H new ATOM 372 N SER A 26 -7.839 10.622 6.234 1.00 0.00 N ATOM 373 CA SER A 26 -6.418 10.765 6.682 1.00 0.00 C ATOM 374 C SER A 26 -5.913 9.488 7.351 1.00 0.00 C ATOM 375 O SER A 26 -6.020 9.307 8.547 1.00 0.00 O ATOM 376 CB SER A 26 -6.439 11.925 7.675 1.00 0.00 C ATOM 377 OG SER A 26 -7.385 11.650 8.698 1.00 0.00 O ATOM 0 H SER A 26 -8.369 11.494 6.223 1.00 0.00 H new ATOM 0 HA SER A 26 -5.746 10.948 5.844 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.449 12.066 8.108 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.698 12.852 7.164 1.00 0.00 H new ATOM 0 HG SER A 26 -7.180 10.784 9.109 1.00 0.00 H new ATOM 383 N GLN A 27 -5.358 8.601 6.572 1.00 0.00 N ATOM 384 CA GLN A 27 -4.834 7.326 7.129 1.00 0.00 C ATOM 385 C GLN A 27 -3.824 6.717 6.153 1.00 0.00 C ATOM 386 O GLN A 27 -3.932 6.877 4.950 1.00 0.00 O ATOM 387 CB GLN A 27 -6.063 6.426 7.272 1.00 0.00 C ATOM 388 CG GLN A 27 -5.620 4.970 7.416 1.00 0.00 C ATOM 389 CD GLN A 27 -6.254 4.365 8.670 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.387 4.662 8.996 1.00 0.00 O ATOM 391 NE2 GLN A 27 -5.567 3.525 9.393 1.00 0.00 N ATOM 0 H GLN A 27 -5.245 8.708 5.564 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.320 7.459 8.081 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.647 6.727 8.142 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.709 6.535 6.401 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.916 4.400 6.535 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.533 4.914 7.482 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.616 3.276 9.120 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.980 3.117 10.232 1.00 0.00 H new ATOM 400 N ASN A 28 -2.837 6.027 6.659 1.00 0.00 N ATOM 401 CA ASN A 28 -1.818 5.414 5.760 1.00 0.00 C ATOM 402 C ASN A 28 -2.476 4.401 4.819 1.00 0.00 C ATOM 403 O ASN A 28 -3.162 3.494 5.248 1.00 0.00 O ATOM 404 CB ASN A 28 -0.829 4.717 6.695 1.00 0.00 C ATOM 405 CG ASN A 28 -1.559 3.650 7.514 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.907 2.605 7.001 1.00 0.00 O ATOM 407 ND2 ASN A 28 -1.805 3.869 8.777 1.00 0.00 N ATOM 0 H ASN A 28 -2.693 5.862 7.655 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.328 6.156 5.130 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.027 4.259 6.116 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.366 5.446 7.360 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.289 3.163 9.332 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.513 4.746 9.209 1.00 0.00 H new ATOM 414 N TYR A 29 -2.267 4.547 3.541 1.00 0.00 N ATOM 415 CA TYR A 29 -2.872 3.592 2.569 1.00 0.00 C ATOM 416 C TYR A 29 -1.765 2.877 1.791 1.00 0.00 C ATOM 417 O TYR A 29 -0.829 3.494 1.328 1.00 0.00 O ATOM 418 CB TYR A 29 -3.713 4.461 1.638 1.00 0.00 C ATOM 419 CG TYR A 29 -4.495 3.583 0.689 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.830 2.871 -0.318 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.885 3.483 0.813 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.555 2.062 -1.199 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.611 2.674 -0.069 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.946 1.964 -1.076 1.00 0.00 C ATOM 425 OH TYR A 29 -6.662 1.167 -1.945 1.00 0.00 O ATOM 0 H TYR A 29 -1.702 5.288 3.126 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.472 2.821 3.053 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.395 5.081 2.221 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.069 5.137 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.757 2.947 -0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.398 4.030 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.042 1.513 -1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.684 2.598 0.027 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.615 1.211 -1.720 1.00 0.00 H new ATOM 435 N CYS A 30 -1.855 1.585 1.650 1.00 0.00 N ATOM 436 CA CYS A 30 -0.792 0.848 0.907 1.00 0.00 C ATOM 437 C CYS A 30 -1.413 -0.176 -0.047 1.00 0.00 C ATOM 438 O CYS A 30 -2.018 -1.143 0.374 1.00 0.00 O ATOM 439 CB CYS A 30 0.027 0.139 1.985 1.00 0.00 C ATOM 440 SG CYS A 30 1.361 1.229 2.543 1.00 0.00 S ATOM 0 H CYS A 30 -2.613 1.008 2.014 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.182 1.517 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.613 -0.130 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.442 -0.789 1.591 1.00 0.00 H new ATOM 0 HG CYS A 30 2.335 0.513 3.022 1.00 0.00 H new ATOM 445 N ARG A 31 -1.258 0.020 -1.329 1.00 0.00 N ATOM 446 CA ARG A 31 -1.831 -0.955 -2.300 1.00 0.00 C ATOM 447 C ARG A 31 -0.887 -2.149 -2.445 1.00 0.00 C ATOM 448 O ARG A 31 0.157 -2.057 -3.059 1.00 0.00 O ATOM 449 CB ARG A 31 -1.949 -0.197 -3.625 1.00 0.00 C ATOM 450 CG ARG A 31 -2.122 -1.195 -4.776 1.00 0.00 C ATOM 451 CD ARG A 31 -3.247 -2.180 -4.445 1.00 0.00 C ATOM 452 NE ARG A 31 -4.505 -1.424 -4.696 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.542 -2.034 -5.201 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.233 -2.863 -4.467 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.890 -1.815 -6.440 1.00 0.00 N ATOM 0 H ARG A 31 -0.762 0.809 -1.744 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.798 -1.340 -1.977 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.799 0.485 -3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.059 0.411 -3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.352 -0.663 -5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.191 -1.736 -4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.190 -3.070 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.187 -2.515 -3.409 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.556 -0.430 -4.473 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.962 -3.034 -3.499 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.044 -3.340 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.351 -1.167 -7.014 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.701 -2.292 -6.834 1.00 0.00 H new ATOM 469 N CYS A 32 -1.244 -3.269 -1.882 1.00 0.00 N ATOM 470 CA CYS A 32 -0.361 -4.467 -1.985 1.00 0.00 C ATOM 471 C CYS A 32 -0.538 -5.137 -3.347 1.00 0.00 C ATOM 472 O CYS A 32 -1.418 -4.792 -4.111 1.00 0.00 O ATOM 473 CB CYS A 32 -0.821 -5.404 -0.865 1.00 0.00 C ATOM 474 SG CYS A 32 -0.461 -4.648 0.739 1.00 0.00 S ATOM 0 H CYS A 32 -2.107 -3.408 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 32 0.694 -4.208 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.890 -5.599 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.313 -6.365 -0.948 1.00 0.00 H new ATOM 0 HG CYS A 32 0.547 -5.257 1.289 1.00 0.00 H new ATOM 479 N GLU A 33 0.290 -6.096 -3.658 1.00 0.00 N ATOM 480 CA GLU A 33 0.164 -6.787 -4.970 1.00 0.00 C ATOM 481 C GLU A 33 -0.973 -7.811 -4.906 1.00 0.00 C ATOM 482 O GLU A 33 -1.044 -8.619 -4.002 1.00 0.00 O ATOM 483 CB GLU A 33 1.517 -7.470 -5.186 1.00 0.00 C ATOM 484 CG GLU A 33 1.370 -8.616 -6.190 1.00 0.00 C ATOM 485 CD GLU A 33 2.753 -9.040 -6.689 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.650 -9.147 -5.869 1.00 0.00 O ATOM 487 OE2 GLU A 33 2.891 -9.249 -7.883 1.00 0.00 O ATOM 0 H GLU A 33 1.047 -6.430 -3.061 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.072 -6.107 -5.788 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.245 -6.746 -5.552 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.896 -7.852 -4.238 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.866 -9.461 -5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.750 -8.301 -7.029 1.00 0.00 H new ATOM 494 N VAL A 34 -1.869 -7.774 -5.856 1.00 0.00 N ATOM 495 CA VAL A 34 -3.007 -8.738 -5.845 1.00 0.00 C ATOM 496 C VAL A 34 -2.496 -10.164 -6.055 1.00 0.00 C ATOM 497 O VAL A 34 -3.199 -11.127 -5.821 1.00 0.00 O ATOM 498 CB VAL A 34 -3.908 -8.307 -7.006 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.246 -9.040 -6.910 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.157 -6.798 -6.931 1.00 0.00 C ATOM 0 H VAL A 34 -1.862 -7.119 -6.638 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.542 -8.733 -4.895 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.420 -8.551 -7.950 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.888 -8.734 -7.736 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.076 -10.115 -6.961 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.729 -8.794 -5.964 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.798 -6.494 -7.758 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.644 -6.556 -5.986 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.206 -6.269 -6.995 1.00 0.00 H new ATOM 510 N GLY A 35 -1.276 -10.309 -6.494 1.00 0.00 N ATOM 511 CA GLY A 35 -0.720 -11.674 -6.715 1.00 0.00 C ATOM 512 C GLY A 35 -0.520 -12.365 -5.364 1.00 0.00 C ATOM 513 O GLY A 35 -0.381 -13.570 -5.287 1.00 0.00 O ATOM 0 H GLY A 35 -0.640 -9.541 -6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.397 -12.258 -7.338 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.229 -11.611 -7.248 1.00 0.00 H new ATOM 517 N TYR A 36 -0.506 -11.611 -4.299 1.00 0.00 N ATOM 518 CA TYR A 36 -0.319 -12.224 -2.953 1.00 0.00 C ATOM 519 C TYR A 36 -1.637 -12.818 -2.460 1.00 0.00 C ATOM 520 O TYR A 36 -2.688 -12.551 -3.008 1.00 0.00 O ATOM 521 CB TYR A 36 0.121 -11.076 -2.051 1.00 0.00 C ATOM 522 CG TYR A 36 1.604 -11.171 -1.823 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.106 -12.134 -0.946 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.476 -10.301 -2.486 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.482 -12.231 -0.729 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.856 -10.397 -2.270 1.00 0.00 C ATOM 527 CZ TYR A 36 4.359 -11.362 -1.391 1.00 0.00 C ATOM 528 OH TYR A 36 5.719 -11.459 -1.174 1.00 0.00 O ATOM 0 H TYR A 36 -0.616 -10.597 -4.303 1.00 0.00 H new ATOM 0 HA TYR A 36 0.411 -13.033 -2.965 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.128 -10.120 -2.511 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.409 -11.120 -1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.430 -12.804 -0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.085 -9.556 -3.164 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.870 -12.976 -0.051 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.531 -9.727 -2.781 1.00 0.00 H new ATOM 0 HH TYR A 36 6.194 -10.886 -1.812 1.00 0.00 H new ATOM 538 N THR A 37 -1.600 -13.625 -1.433 1.00 0.00 N ATOM 539 CA THR A 37 -2.873 -14.223 -0.934 1.00 0.00 C ATOM 540 C THR A 37 -3.348 -13.498 0.326 1.00 0.00 C ATOM 541 O THR A 37 -4.004 -14.072 1.174 1.00 0.00 O ATOM 542 CB THR A 37 -2.531 -15.676 -0.625 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.719 -16.379 -0.290 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.553 -15.729 0.547 1.00 0.00 C ATOM 0 H THR A 37 -0.757 -13.893 -0.925 1.00 0.00 H new ATOM 0 HA THR A 37 -3.680 -14.140 -1.662 1.00 0.00 H new ATOM 0 HB THR A 37 -2.072 -16.138 -1.499 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.242 -15.851 0.349 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.307 -16.767 0.769 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.643 -15.189 0.286 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.010 -15.269 1.423 1.00 0.00 H new ATOM 552 N GLY A 38 -3.028 -12.240 0.455 1.00 0.00 N ATOM 553 CA GLY A 38 -3.466 -11.479 1.658 1.00 0.00 C ATOM 554 C GLY A 38 -3.406 -9.980 1.361 1.00 0.00 C ATOM 555 O GLY A 38 -2.728 -9.546 0.452 1.00 0.00 O ATOM 0 H GLY A 38 -2.482 -11.706 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.481 -11.766 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.825 -11.719 2.507 1.00 0.00 H new ATOM 559 N VAL A 39 -4.105 -9.182 2.122 1.00 0.00 N ATOM 560 CA VAL A 39 -4.077 -7.710 1.882 1.00 0.00 C ATOM 561 C VAL A 39 -2.870 -7.090 2.589 1.00 0.00 C ATOM 562 O VAL A 39 -2.971 -6.060 3.224 1.00 0.00 O ATOM 563 CB VAL A 39 -5.378 -7.184 2.483 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.323 -7.307 4.008 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.559 -5.714 2.097 1.00 0.00 C ATOM 0 H VAL A 39 -4.693 -9.485 2.898 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.991 -7.463 0.824 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.216 -7.767 2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.252 -6.931 4.437 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.193 -8.353 4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.485 -6.724 4.390 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.488 -5.337 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.720 -5.132 2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.598 -5.625 1.011 1.00 0.00 H new ATOM 575 N ARG A 40 -1.732 -7.719 2.492 1.00 0.00 N ATOM 576 CA ARG A 40 -0.519 -7.179 3.167 1.00 0.00 C ATOM 577 C ARG A 40 0.737 -7.542 2.371 1.00 0.00 C ATOM 578 O ARG A 40 1.840 -7.387 2.850 1.00 0.00 O ATOM 579 CB ARG A 40 -0.511 -7.867 4.534 1.00 0.00 C ATOM 580 CG ARG A 40 0.608 -7.283 5.418 1.00 0.00 C ATOM 581 CD ARG A 40 1.861 -8.189 5.447 1.00 0.00 C ATOM 582 NE ARG A 40 1.401 -9.571 5.130 1.00 0.00 N ATOM 583 CZ ARG A 40 1.179 -10.423 6.093 1.00 0.00 C ATOM 584 NH1 ARG A 40 0.032 -10.422 6.714 1.00 0.00 N ATOM 585 NH2 ARG A 40 2.104 -11.277 6.437 1.00 0.00 N ATOM 0 H ARG A 40 -1.589 -8.586 1.973 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.531 -6.092 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.477 -7.734 5.022 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.363 -8.940 4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.884 -6.296 5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.235 -7.149 6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.599 -7.851 4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.339 -8.156 6.426 1.00 0.00 H new ATOM 0 HE ARG A 40 1.260 -9.851 4.159 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.692 -9.755 6.447 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.141 -11.088 7.467 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.002 -11.279 5.953 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.929 -11.942 7.190 1.00 0.00 H new ATOM 599 N CYS A 41 0.574 -8.018 1.157 1.00 0.00 N ATOM 600 CA CYS A 41 1.754 -8.404 0.316 1.00 0.00 C ATOM 601 C CYS A 41 2.892 -8.922 1.196 1.00 0.00 C ATOM 602 O CYS A 41 3.753 -8.176 1.619 1.00 0.00 O ATOM 603 CB CYS A 41 2.180 -7.137 -0.440 1.00 0.00 C ATOM 604 SG CYS A 41 2.324 -5.733 0.697 1.00 0.00 S ATOM 0 H CYS A 41 -0.332 -8.156 0.710 1.00 0.00 H new ATOM 0 HA CYS A 41 1.501 -9.205 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.134 -7.308 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.451 -6.909 -1.218 1.00 0.00 H new ATOM 0 HG CYS A 41 1.493 -4.799 0.340 1.00 0.00 H new ATOM 609 N GLU A 42 2.898 -10.194 1.485 1.00 0.00 N ATOM 610 CA GLU A 42 3.978 -10.750 2.348 1.00 0.00 C ATOM 611 C GLU A 42 4.094 -12.268 2.174 1.00 0.00 C ATOM 612 O GLU A 42 5.171 -12.823 2.259 1.00 0.00 O ATOM 613 CB GLU A 42 3.556 -10.407 3.776 1.00 0.00 C ATOM 614 CG GLU A 42 4.774 -10.484 4.699 1.00 0.00 C ATOM 615 CD GLU A 42 4.794 -9.263 5.620 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.803 -8.157 5.106 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.799 -9.454 6.825 1.00 0.00 O ATOM 0 H GLU A 42 2.205 -10.870 1.163 1.00 0.00 H new ATOM 0 HA GLU A 42 4.953 -10.336 2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.124 -9.407 3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.785 -11.099 4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.738 -11.399 5.291 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.689 -10.522 4.108 1.00 0.00 H new ATOM 624 N HIS A 43 3.006 -12.954 1.937 1.00 0.00 N ATOM 625 CA HIS A 43 3.105 -14.433 1.773 1.00 0.00 C ATOM 626 C HIS A 43 2.460 -14.910 0.461 1.00 0.00 C ATOM 627 O HIS A 43 1.270 -14.749 0.224 1.00 0.00 O ATOM 628 CB HIS A 43 2.397 -15.033 2.991 1.00 0.00 C ATOM 629 CG HIS A 43 0.972 -14.558 3.064 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.424 -13.310 3.225 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 -0.097 -15.436 2.999 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.965 -13.410 3.261 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.224 -14.713 3.121 1.00 0.00 N flip ATOM 0 H HIS A 43 2.068 -12.562 1.851 1.00 0.00 H new ATOM 0 HA HIS A 43 4.146 -14.751 1.716 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.420 -16.121 2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.927 -14.752 3.901 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.953 -12.442 3.306 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.036 -16.507 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.678 -12.607 3.377 1.00 0.00 H new ATOM 641 N PHE A 44 3.258 -15.517 -0.381 1.00 0.00 N ATOM 642 CA PHE A 44 2.751 -16.045 -1.680 1.00 0.00 C ATOM 643 C PHE A 44 2.220 -17.465 -1.468 1.00 0.00 C ATOM 644 O PHE A 44 2.953 -18.431 -1.535 1.00 0.00 O ATOM 645 CB PHE A 44 3.978 -16.055 -2.597 1.00 0.00 C ATOM 646 CG PHE A 44 3.591 -16.525 -3.981 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.615 -15.836 -4.709 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.216 -17.647 -4.537 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.262 -16.268 -5.993 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.863 -18.080 -5.821 1.00 0.00 C ATOM 651 CZ PHE A 44 2.887 -17.391 -6.549 1.00 0.00 C ATOM 0 H PHE A 44 4.253 -15.670 -0.219 1.00 0.00 H new ATOM 0 HA PHE A 44 1.939 -15.452 -2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.409 -15.055 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.745 -16.710 -2.184 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.133 -14.970 -4.280 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.970 -18.179 -3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.508 -15.736 -6.554 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.345 -18.946 -6.250 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.616 -17.725 -7.540 1.00 0.00 H new ATOM 661 N PHE A 45 0.954 -17.591 -1.192 1.00 0.00 N ATOM 662 CA PHE A 45 0.364 -18.938 -0.950 1.00 0.00 C ATOM 663 C PHE A 45 0.385 -19.780 -2.236 1.00 0.00 C ATOM 664 O PHE A 45 0.036 -20.944 -2.226 1.00 0.00 O ATOM 665 CB PHE A 45 -1.063 -18.637 -0.477 1.00 0.00 C ATOM 666 CG PHE A 45 -2.042 -19.666 -1.000 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.062 -20.956 -0.455 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.925 -19.330 -2.033 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.965 -21.908 -0.944 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.826 -20.280 -2.522 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.848 -21.569 -1.978 1.00 0.00 C ATOM 0 H PHE A 45 0.297 -16.814 -1.123 1.00 0.00 H new ATOM 0 HA PHE A 45 0.917 -19.525 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.093 -18.624 0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.359 -17.644 -0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.381 -21.216 0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.910 -18.335 -2.453 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.981 -22.903 -0.524 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.505 -20.019 -3.320 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.545 -22.302 -2.355 1.00 0.00 H new ATOM 681 N LEU A 46 0.787 -19.207 -3.337 1.00 0.00 N ATOM 682 CA LEU A 46 0.820 -19.987 -4.608 1.00 0.00 C ATOM 683 C LEU A 46 2.268 -20.242 -5.034 1.00 0.00 C ATOM 684 O LEU A 46 3.124 -20.268 -4.165 1.00 0.00 O ATOM 685 CB LEU A 46 0.100 -19.110 -5.637 1.00 0.00 C ATOM 686 CG LEU A 46 -1.345 -18.863 -5.189 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.955 -20.167 -4.671 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.357 -17.805 -4.082 1.00 0.00 C ATOM 689 OXT LEU A 46 2.495 -20.408 -6.221 1.00 0.00 O ATOM 0 H LEU A 46 1.093 -18.237 -3.413 1.00 0.00 H new ATOM 0 HA LEU A 46 0.344 -20.962 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.623 -18.160 -5.748 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.110 -19.596 -6.613 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.934 -18.508 -6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.982 -19.987 -4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.946 -20.914 -5.465 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.372 -20.530 -3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.383 -17.626 -3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.768 -18.157 -3.235 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.929 -16.877 -4.461 1.00 0.00 H new