USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 256 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 Single : A 1 CYS N :NH3+ -140:sc= 0.793 (180deg=0.177) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -3.05! C(o=-3!,f=-5!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0225 X(o=-0.022,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.299 USER MOD Single : A 15 ASN : amide:sc= -9.15! C(o=-9.2!,f=-12!) USER MOD Single : A 16 TYR OH : rot 30:sc= -0.516 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -9.4! C(o=-11!,f=-9.4!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -3.03 F(o=-4.3!,f=-3) USER MOD Single : A 38 SER OG : rot 68:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.305 -0.092 -0.165 1.00 0.00 N ATOM 2 CA CYS A 1 2.130 -0.073 -1.367 1.00 0.00 C ATOM 3 C CYS A 1 2.801 -1.426 -1.587 1.00 0.00 C ATOM 4 O CYS A 1 2.981 -2.202 -0.648 1.00 0.00 O ATOM 5 CB CYS A 1 3.191 1.024 -1.265 1.00 0.00 C ATOM 6 SG CYS A 1 3.938 1.184 0.388 1.00 0.00 S ATOM 0 H1 CYS A 1 0.423 0.430 -0.341 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.081 -1.076 0.087 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.822 0.356 0.618 1.00 0.00 H new ATOM 0 HA CYS A 1 1.483 0.135 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.979 0.821 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.741 1.977 -1.542 1.00 0.00 H new ATOM 11 N TYR A 2 3.168 -1.702 -2.833 1.00 0.00 N ATOM 12 CA TYR A 2 3.817 -2.962 -3.177 1.00 0.00 C ATOM 13 C TYR A 2 5.321 -2.884 -2.936 1.00 0.00 C ATOM 14 O TYR A 2 5.921 -1.809 -2.936 1.00 0.00 O ATOM 15 CB TYR A 2 3.542 -3.318 -4.639 1.00 0.00 C ATOM 16 CG TYR A 2 2.848 -4.650 -4.818 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.832 -5.046 -3.957 1.00 0.00 C ATOM 18 CD2 TYR A 2 3.209 -5.512 -5.846 1.00 0.00 C ATOM 19 CE1 TYR A 2 1.195 -6.262 -4.115 1.00 0.00 C ATOM 20 CE2 TYR A 2 2.577 -6.729 -6.013 1.00 0.00 C ATOM 21 CZ TYR A 2 1.571 -7.099 -5.145 1.00 0.00 C ATOM 22 OH TYR A 2 0.940 -8.311 -5.307 1.00 0.00 O ATOM 0 H TYR A 2 3.027 -1.071 -3.622 1.00 0.00 H new ATOM 0 HA TYR A 2 3.405 -3.741 -2.536 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.929 -2.535 -5.086 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.486 -3.333 -5.184 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.535 -4.392 -3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.997 -5.226 -6.526 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.408 -6.555 -3.436 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.869 -7.387 -6.818 1.00 0.00 H new ATOM 0 HH TYR A 2 1.322 -8.778 -6.079 1.00 0.00 H new ATOM 32 N PRO A 3 5.947 -4.051 -2.725 1.00 0.00 N ATOM 33 CA PRO A 3 7.389 -4.144 -2.479 1.00 0.00 C ATOM 34 C PRO A 3 8.211 -3.815 -3.720 1.00 0.00 C ATOM 35 O PRO A 3 8.644 -4.710 -4.445 1.00 0.00 O ATOM 36 CB PRO A 3 7.588 -5.607 -2.078 1.00 0.00 C ATOM 37 CG PRO A 3 6.452 -6.332 -2.714 1.00 0.00 C ATOM 38 CD PRO A 3 5.295 -5.372 -2.711 1.00 0.00 C ATOM 0 HA PRO A 3 7.720 -3.432 -1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.547 -5.987 -2.430 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.576 -5.726 -0.995 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.703 -6.637 -3.730 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.208 -7.239 -2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.654 -5.513 -3.581 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.668 -5.501 -1.829 1.00 0.00 H new ATOM 46 N GLY A 4 8.424 -2.525 -3.960 1.00 0.00 N ATOM 47 CA GLY A 4 9.194 -2.101 -5.114 1.00 0.00 C ATOM 48 C GLY A 4 8.471 -1.058 -5.943 1.00 0.00 C ATOM 49 O GLY A 4 8.868 -0.768 -7.071 1.00 0.00 O ATOM 0 H GLY A 4 8.076 -1.765 -3.375 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.150 -1.697 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.415 -2.967 -5.738 1.00 0.00 H new ATOM 53 N GLN A 5 7.407 -0.493 -5.382 1.00 0.00 N ATOM 54 CA GLN A 5 6.626 0.523 -6.078 1.00 0.00 C ATOM 55 C GLN A 5 7.355 1.862 -6.081 1.00 0.00 C ATOM 56 O GLN A 5 8.197 2.140 -5.228 1.00 0.00 O ATOM 57 CB GLN A 5 5.252 0.677 -5.424 1.00 0.00 C ATOM 58 CG GLN A 5 4.389 -0.571 -5.517 1.00 0.00 C ATOM 59 CD GLN A 5 2.913 -0.252 -5.641 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.322 0.362 -4.752 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.307 -0.668 -6.747 1.00 0.00 N ATOM 0 H GLN A 5 7.066 -0.721 -4.448 1.00 0.00 H new ATOM 0 HA GLN A 5 6.494 0.200 -7.111 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.386 0.938 -4.374 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.726 1.508 -5.895 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.703 -1.162 -6.378 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.551 -1.187 -4.632 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.835 -1.174 -7.458 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.314 -0.482 -6.885 1.00 0.00 H new ATOM 70 N PRO A 6 7.025 2.714 -7.064 1.00 0.00 N ATOM 71 CA PRO A 6 7.636 4.039 -7.202 1.00 0.00 C ATOM 72 C PRO A 6 7.204 4.995 -6.095 1.00 0.00 C ATOM 73 O PRO A 6 6.197 5.690 -6.220 1.00 0.00 O ATOM 74 CB PRO A 6 7.124 4.526 -8.560 1.00 0.00 C ATOM 75 CG PRO A 6 5.846 3.791 -8.769 1.00 0.00 C ATOM 76 CD PRO A 6 6.029 2.449 -8.116 1.00 0.00 C ATOM 0 HA PRO A 6 8.723 3.996 -7.132 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.965 5.604 -8.559 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.839 4.310 -9.353 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.009 4.330 -8.325 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.628 3.682 -9.831 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.094 2.074 -7.699 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.384 1.702 -8.826 1.00 0.00 H new ATOM 84 N GLY A 7 7.973 5.025 -5.011 1.00 0.00 N ATOM 85 CA GLY A 7 7.653 5.899 -3.898 1.00 0.00 C ATOM 86 C GLY A 7 7.717 5.185 -2.563 1.00 0.00 C ATOM 87 O GLY A 7 7.992 5.802 -1.533 1.00 0.00 O ATOM 0 H GLY A 7 8.812 4.459 -4.884 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.346 6.740 -3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.654 6.310 -4.039 1.00 0.00 H new ATOM 91 N CYS A 8 7.461 3.881 -2.578 1.00 0.00 N ATOM 92 CA CYS A 8 7.488 3.082 -1.359 1.00 0.00 C ATOM 93 C CYS A 8 8.839 2.393 -1.190 1.00 0.00 C ATOM 94 O CYS A 8 9.668 2.397 -2.099 1.00 0.00 O ATOM 95 CB CYS A 8 6.370 2.038 -1.383 1.00 0.00 C ATOM 96 SG CYS A 8 5.883 1.431 0.264 1.00 0.00 S ATOM 0 H CYS A 8 7.232 3.355 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 8 7.333 3.751 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.496 2.468 -1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.691 1.191 -1.990 1.00 0.00 H new ATOM 101 N GLY A 9 9.053 1.800 -0.019 1.00 0.00 N ATOM 102 CA GLY A 9 10.304 1.114 0.247 1.00 0.00 C ATOM 103 C GLY A 9 10.376 0.568 1.659 1.00 0.00 C ATOM 104 O GLY A 9 9.434 0.716 2.439 1.00 0.00 O ATOM 0 H GLY A 9 8.383 1.783 0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.424 0.295 -0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.134 1.802 0.084 1.00 0.00 H new ATOM 108 N HIS A 10 11.495 -0.068 1.990 1.00 0.00 N ATOM 109 CA HIS A 10 11.686 -0.641 3.318 1.00 0.00 C ATOM 110 C HIS A 10 11.806 0.457 4.370 1.00 0.00 C ATOM 111 O HIS A 10 12.700 1.302 4.302 1.00 0.00 O ATOM 112 CB HIS A 10 12.933 -1.525 3.341 1.00 0.00 C ATOM 113 CG HIS A 10 12.741 -2.812 4.083 1.00 0.00 C ATOM 114 ND1 HIS A 10 13.268 -4.012 3.655 1.00 0.00 N ATOM 115 CD2 HIS A 10 12.078 -3.081 5.231 1.00 0.00 C ATOM 116 CE1 HIS A 10 12.935 -4.965 4.507 1.00 0.00 C ATOM 117 NE2 HIS A 10 12.213 -4.426 5.473 1.00 0.00 N ATOM 0 H HIS A 10 12.284 -0.200 1.357 1.00 0.00 H new ATOM 0 HA HIS A 10 10.814 -1.251 3.553 1.00 0.00 H new ATOM 0 HB2 HIS A 10 13.230 -1.747 2.316 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.753 -0.971 3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 10 11.542 -2.370 5.843 1.00 0.00 H new ATOM 0 HE1 HIS A 10 13.207 -6.007 4.427 1.00 0.00 H new ATOM 0 HE2 HIS A 10 11.820 -4.927 6.269 1.00 0.00 H new ATOM 125 N CYS A 11 10.901 0.440 5.343 1.00 0.00 N ATOM 126 CA CYS A 11 10.904 1.434 6.409 1.00 0.00 C ATOM 127 C CYS A 11 12.171 1.322 7.253 1.00 0.00 C ATOM 128 O CYS A 11 12.904 0.338 7.163 1.00 0.00 O ATOM 129 CB CYS A 11 9.670 1.264 7.297 1.00 0.00 C ATOM 130 SG CYS A 11 9.686 -0.250 8.311 1.00 0.00 S ATOM 0 H CYS A 11 10.155 -0.252 5.415 1.00 0.00 H new ATOM 0 HA CYS A 11 10.880 2.423 5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.588 2.129 7.956 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.780 1.257 6.667 1.00 0.00 H new ATOM 135 N SER A 12 12.421 2.339 8.072 1.00 0.00 N ATOM 136 CA SER A 12 13.600 2.357 8.930 1.00 0.00 C ATOM 137 C SER A 12 13.368 3.239 10.153 1.00 0.00 C ATOM 138 O SER A 12 12.620 4.215 10.096 1.00 0.00 O ATOM 139 CB SER A 12 14.817 2.858 8.149 1.00 0.00 C ATOM 140 OG SER A 12 14.661 2.627 6.760 1.00 0.00 O ATOM 0 H SER A 12 11.823 3.161 8.159 1.00 0.00 H new ATOM 0 HA SER A 12 13.789 1.338 9.269 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.956 3.924 8.330 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.715 2.354 8.506 1.00 0.00 H new ATOM 0 HG SER A 12 15.451 2.957 6.283 1.00 0.00 H new ATOM 146 N ARG A 13 14.016 2.887 11.259 1.00 0.00 N ATOM 147 CA ARG A 13 13.880 3.645 12.498 1.00 0.00 C ATOM 148 C ARG A 13 13.885 5.145 12.220 1.00 0.00 C ATOM 149 O ARG A 13 14.553 5.630 11.306 1.00 0.00 O ATOM 150 CB ARG A 13 15.012 3.290 13.464 1.00 0.00 C ATOM 151 CG ARG A 13 14.730 2.056 14.306 1.00 0.00 C ATOM 152 CD ARG A 13 14.556 2.412 15.774 1.00 0.00 C ATOM 153 NE ARG A 13 13.546 1.580 16.422 1.00 0.00 N ATOM 154 CZ ARG A 13 12.889 1.942 17.519 1.00 0.00 C ATOM 155 NH1 ARG A 13 13.135 3.114 18.086 1.00 0.00 N ATOM 156 NH2 ARG A 13 11.984 1.130 18.050 1.00 0.00 N ATOM 0 H ARG A 13 14.640 2.083 11.323 1.00 0.00 H new ATOM 0 HA ARG A 13 12.926 3.381 12.954 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.927 3.129 12.894 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.193 4.137 14.125 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.829 1.563 13.941 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.549 1.345 14.197 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.508 2.295 16.291 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.273 3.461 15.862 1.00 0.00 H new ATOM 0 HE ARG A 13 13.333 0.671 16.010 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.830 3.741 17.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.629 3.389 18.928 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.792 0.227 17.616 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.480 1.409 18.892 1.00 0.00 H new ATOM 170 N PRO A 14 13.123 5.899 13.026 1.00 0.00 N ATOM 171 CA PRO A 14 12.324 5.332 14.117 1.00 0.00 C ATOM 172 C PRO A 14 11.144 4.512 13.606 1.00 0.00 C ATOM 173 O PRO A 14 10.235 4.176 14.364 1.00 0.00 O ATOM 174 CB PRO A 14 11.828 6.568 14.872 1.00 0.00 C ATOM 175 CG PRO A 14 11.833 7.659 13.858 1.00 0.00 C ATOM 176 CD PRO A 14 12.982 7.362 12.935 1.00 0.00 C ATOM 0 HA PRO A 14 12.904 4.643 14.732 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.829 6.409 15.278 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.479 6.806 15.713 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.891 7.688 13.311 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.956 8.632 14.333 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.771 7.683 11.915 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.892 7.874 13.248 1.00 0.00 H new ATOM 184 N ASN A 15 11.166 4.193 12.316 1.00 0.00 N ATOM 185 CA ASN A 15 10.098 3.411 11.704 1.00 0.00 C ATOM 186 C ASN A 15 10.327 1.918 11.915 1.00 0.00 C ATOM 187 O ASN A 15 11.465 1.450 11.930 1.00 0.00 O ATOM 188 CB ASN A 15 10.006 3.718 10.208 1.00 0.00 C ATOM 189 CG ASN A 15 10.278 5.178 9.899 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.008 6.057 10.717 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.814 5.442 8.713 1.00 0.00 N ATOM 0 H ASN A 15 11.911 4.464 11.675 1.00 0.00 H new ATOM 0 HA ASN A 15 9.159 3.687 12.183 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.720 3.096 9.668 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.013 3.452 9.846 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.018 6.406 8.449 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.021 4.681 8.066 1.00 0.00 H new ATOM 198 N TYR A 16 9.237 1.175 12.077 1.00 0.00 N ATOM 199 CA TYR A 16 9.319 -0.265 12.289 1.00 0.00 C ATOM 200 C TYR A 16 8.170 -0.985 11.589 1.00 0.00 C ATOM 201 O TYR A 16 7.355 -0.362 10.907 1.00 0.00 O ATOM 202 CB TYR A 16 9.299 -0.583 13.785 1.00 0.00 C ATOM 203 CG TYR A 16 7.956 -0.342 14.438 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.111 -1.400 14.744 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.534 0.945 14.746 1.00 0.00 C ATOM 206 CE1 TYR A 16 5.883 -1.184 15.340 1.00 0.00 C ATOM 207 CE2 TYR A 16 6.308 1.171 15.343 1.00 0.00 C ATOM 208 CZ TYR A 16 5.487 0.103 15.638 1.00 0.00 C ATOM 209 OH TYR A 16 4.265 0.323 16.231 1.00 0.00 O ATOM 0 H TYR A 16 8.287 1.546 12.065 1.00 0.00 H new ATOM 0 HA TYR A 16 10.258 -0.617 11.862 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.582 -1.626 13.930 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.052 0.025 14.287 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.418 -2.409 14.512 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.175 1.783 14.515 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.237 -2.018 15.571 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.995 2.178 15.577 1.00 0.00 H new ATOM 0 HH TYR A 16 4.027 -0.449 16.786 1.00 0.00 H new ATOM 219 N CYS A 17 8.111 -2.301 11.764 1.00 0.00 N ATOM 220 CA CYS A 17 7.064 -3.108 11.150 1.00 0.00 C ATOM 221 C CYS A 17 5.830 -3.171 12.047 1.00 0.00 C ATOM 222 O CYS A 17 5.941 -3.360 13.257 1.00 0.00 O ATOM 223 CB CYS A 17 7.577 -4.522 10.871 1.00 0.00 C ATOM 224 SG CYS A 17 8.208 -4.763 9.179 1.00 0.00 S ATOM 0 H CYS A 17 8.777 -2.831 12.326 1.00 0.00 H new ATOM 0 HA CYS A 17 6.784 -2.638 10.207 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.371 -4.756 11.580 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.770 -5.232 11.051 1.00 0.00 H new ATOM 229 N GLU A 18 4.657 -3.012 11.442 1.00 0.00 N ATOM 230 CA GLU A 18 3.404 -3.050 12.186 1.00 0.00 C ATOM 231 C GLU A 18 2.289 -3.664 11.343 1.00 0.00 C ATOM 232 O GLU A 18 1.726 -3.010 10.467 1.00 0.00 O ATOM 233 CB GLU A 18 3.005 -1.641 12.630 1.00 0.00 C ATOM 234 CG GLU A 18 1.997 -1.623 13.766 1.00 0.00 C ATOM 235 CD GLU A 18 2.111 -2.839 14.666 1.00 0.00 C ATOM 236 OE1 GLU A 18 2.870 -2.774 15.656 1.00 0.00 O ATOM 237 OE2 GLU A 18 1.442 -3.854 14.381 1.00 0.00 O ATOM 0 H GLU A 18 4.549 -2.856 10.440 1.00 0.00 H new ATOM 0 HA GLU A 18 3.554 -3.672 13.068 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.899 -1.100 12.940 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.588 -1.105 11.777 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.141 -0.721 14.360 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.990 -1.575 13.352 1.00 0.00 H new ATOM 244 N GLY A 19 1.977 -4.928 11.616 1.00 0.00 N ATOM 245 CA GLY A 19 0.933 -5.610 10.875 1.00 0.00 C ATOM 246 C GLY A 19 -0.428 -5.468 11.527 1.00 0.00 C ATOM 247 O GLY A 19 -1.387 -6.127 11.127 1.00 0.00 O ATOM 0 H GLY A 19 2.429 -5.491 12.337 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.891 -5.210 9.862 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.183 -6.667 10.790 1.00 0.00 H new ATOM 251 N ALA A 20 -0.512 -4.607 12.535 1.00 0.00 N ATOM 252 CA ALA A 20 -1.766 -4.380 13.243 1.00 0.00 C ATOM 253 C ALA A 20 -2.018 -2.890 13.451 1.00 0.00 C ATOM 254 O ALA A 20 -2.860 -2.294 12.779 1.00 0.00 O ATOM 255 CB ALA A 20 -1.755 -5.106 14.580 1.00 0.00 C ATOM 0 H ALA A 20 0.273 -4.055 12.880 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.577 -4.777 12.632 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.697 -4.928 15.098 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.630 -6.176 14.412 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.930 -4.735 15.189 1.00 0.00 H new ATOM 261 N ARG A 21 -1.283 -2.295 14.384 1.00 0.00 N ATOM 262 CA ARG A 21 -1.429 -0.875 14.681 1.00 0.00 C ATOM 263 C ARG A 21 -0.201 -0.344 15.414 1.00 0.00 C ATOM 264 O ARG A 21 0.381 -1.033 16.253 1.00 0.00 O ATOM 265 CB ARG A 21 -2.683 -0.634 15.523 1.00 0.00 C ATOM 266 CG ARG A 21 -3.701 0.275 14.853 1.00 0.00 C ATOM 267 CD ARG A 21 -3.850 1.591 15.601 1.00 0.00 C ATOM 268 NE ARG A 21 -4.890 1.524 16.624 1.00 0.00 N ATOM 269 CZ ARG A 21 -4.999 2.397 17.619 1.00 0.00 C ATOM 270 NH1 ARG A 21 -4.136 3.398 17.724 1.00 0.00 N ATOM 271 NH2 ARG A 21 -5.973 2.270 18.511 1.00 0.00 N ATOM 0 H ARG A 21 -0.580 -2.774 14.947 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.526 -0.340 13.736 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.153 -1.593 15.742 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.391 -0.197 16.478 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.394 0.472 13.826 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.666 -0.230 14.806 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.900 1.853 16.067 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.088 2.385 14.893 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.570 0.765 16.572 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.386 3.499 17.040 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.222 4.067 18.489 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.639 1.501 18.433 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.056 2.941 19.275 1.00 0.00 H new ATOM 285 N CYS A 22 0.189 0.885 15.093 1.00 0.00 N ATOM 286 CA CYS A 22 1.348 1.509 15.720 1.00 0.00 C ATOM 287 C CYS A 22 1.148 1.635 17.227 1.00 0.00 C ATOM 288 O CYS A 22 0.038 1.879 17.698 1.00 0.00 O ATOM 289 CB CYS A 22 1.602 2.890 15.111 1.00 0.00 C ATOM 290 SG CYS A 22 1.631 2.905 13.289 1.00 0.00 S ATOM 0 H CYS A 22 -0.281 1.469 14.402 1.00 0.00 H new ATOM 0 HA CYS A 22 2.215 0.874 15.538 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.829 3.576 15.457 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.554 3.270 15.482 1.00 0.00 H new ATOM 295 N GLU A 23 2.233 1.468 17.978 1.00 0.00 N ATOM 296 CA GLU A 23 2.176 1.562 19.432 1.00 0.00 C ATOM 297 C GLU A 23 1.947 3.005 19.875 1.00 0.00 C ATOM 298 O GLU A 23 2.114 3.940 19.092 1.00 0.00 O ATOM 299 CB GLU A 23 3.469 1.027 20.051 1.00 0.00 C ATOM 300 CG GLU A 23 3.859 -0.353 19.548 1.00 0.00 C ATOM 301 CD GLU A 23 4.012 -1.361 20.670 1.00 0.00 C ATOM 302 OE1 GLU A 23 3.276 -2.371 20.663 1.00 0.00 O ATOM 303 OE2 GLU A 23 4.865 -1.141 21.554 1.00 0.00 O ATOM 0 H GLU A 23 3.160 1.267 17.604 1.00 0.00 H new ATOM 0 HA GLU A 23 1.338 0.956 19.777 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.279 1.724 19.838 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.355 0.991 21.134 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.103 -0.707 18.847 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.797 -0.283 18.997 1.00 0.00 H new ATOM 310 N SER A 24 1.562 3.176 21.136 1.00 0.00 N ATOM 311 CA SER A 24 1.305 4.503 21.682 1.00 0.00 C ATOM 312 C SER A 24 2.537 5.393 21.551 1.00 0.00 C ATOM 313 O SER A 24 3.371 5.455 22.454 1.00 0.00 O ATOM 314 CB SER A 24 0.889 4.401 23.151 1.00 0.00 C ATOM 315 OG SER A 24 -0.500 4.635 23.306 1.00 0.00 O ATOM 0 H SER A 24 1.421 2.413 21.798 1.00 0.00 H new ATOM 0 HA SER A 24 0.492 4.952 21.112 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.139 3.412 23.535 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.451 5.124 23.742 1.00 0.00 H new ATOM 0 HG SER A 24 -0.740 4.562 24.253 1.00 0.00 H new ATOM 321 N GLY A 25 2.645 6.081 20.419 1.00 0.00 N ATOM 322 CA GLY A 25 3.777 6.959 20.189 1.00 0.00 C ATOM 323 C GLY A 25 4.182 7.012 18.729 1.00 0.00 C ATOM 324 O GLY A 25 4.693 8.027 18.256 1.00 0.00 O ATOM 0 H GLY A 25 1.968 6.046 19.657 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.529 7.964 20.531 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.624 6.619 20.786 1.00 0.00 H new ATOM 328 N PHE A 26 3.956 5.916 18.013 1.00 0.00 N ATOM 329 CA PHE A 26 4.303 5.841 16.599 1.00 0.00 C ATOM 330 C PHE A 26 3.094 6.161 15.724 1.00 0.00 C ATOM 331 O PHE A 26 1.964 6.230 16.209 1.00 0.00 O ATOM 332 CB PHE A 26 4.840 4.449 16.257 1.00 0.00 C ATOM 333 CG PHE A 26 6.126 4.114 16.957 1.00 0.00 C ATOM 334 CD1 PHE A 26 6.147 3.878 18.322 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.315 4.037 16.249 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.329 3.569 18.969 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.500 3.728 16.891 1.00 0.00 C ATOM 338 CZ PHE A 26 8.507 3.496 18.252 1.00 0.00 C ATOM 0 H PHE A 26 3.534 5.067 18.389 1.00 0.00 H new ATOM 0 HA PHE A 26 5.078 6.581 16.401 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.089 3.704 16.519 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.994 4.382 15.180 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.229 3.936 18.888 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.316 4.220 15.185 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.331 3.385 20.033 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.420 3.668 16.328 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.432 3.258 18.755 1.00 0.00 H new ATOM 348 N HIS A 27 3.341 6.355 14.433 1.00 0.00 N ATOM 349 CA HIS A 27 2.274 6.668 13.489 1.00 0.00 C ATOM 350 C HIS A 27 2.343 5.756 12.268 1.00 0.00 C ATOM 351 O HIS A 27 3.425 5.466 11.759 1.00 0.00 O ATOM 352 CB HIS A 27 2.362 8.131 13.053 1.00 0.00 C ATOM 353 CG HIS A 27 3.766 8.609 12.842 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.592 8.486 11.776 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 4.476 9.304 13.797 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 5.774 9.104 12.104 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 5.678 9.590 13.328 1.00 0.00 N flip ATOM 0 H HIS A 27 4.270 6.301 14.016 1.00 0.00 H new ATOM 0 HA HIS A 27 1.320 6.503 13.990 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.800 8.261 12.128 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.883 8.756 13.807 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.377 8.021 10.894 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.108 9.573 14.776 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.641 9.180 11.465 1.00 0.00 H new ATOM 365 N ASP A 28 1.182 5.307 11.805 1.00 0.00 N ATOM 366 CA ASP A 28 1.110 4.427 10.644 1.00 0.00 C ATOM 367 C ASP A 28 1.588 5.147 9.387 1.00 0.00 C ATOM 368 O ASP A 28 0.952 6.093 8.921 1.00 0.00 O ATOM 369 CB ASP A 28 -0.320 3.923 10.446 1.00 0.00 C ATOM 370 CG ASP A 28 -0.553 3.374 9.053 1.00 0.00 C ATOM 371 OD1 ASP A 28 -1.588 3.718 8.444 1.00 0.00 O ATOM 372 OD2 ASP A 28 0.300 2.601 8.570 1.00 0.00 O ATOM 0 H ASP A 28 0.277 5.538 12.216 1.00 0.00 H new ATOM 0 HA ASP A 28 1.765 3.574 10.824 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.533 3.146 11.180 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.019 4.738 10.633 1.00 0.00 H new ATOM 377 N CYS A 29 2.712 4.693 8.843 1.00 0.00 N ATOM 378 CA CYS A 29 3.277 5.294 7.641 1.00 0.00 C ATOM 379 C CYS A 29 3.376 4.269 6.515 1.00 0.00 C ATOM 380 O CYS A 29 4.220 4.384 5.628 1.00 0.00 O ATOM 381 CB CYS A 29 4.660 5.876 7.938 1.00 0.00 C ATOM 382 SG CYS A 29 5.734 4.778 8.917 1.00 0.00 S ATOM 0 H CYS A 29 3.250 3.911 9.216 1.00 0.00 H new ATOM 0 HA CYS A 29 2.613 6.097 7.321 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.156 6.105 6.995 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.539 6.819 8.472 1.00 0.00 H new ATOM 387 N GLY A 30 2.505 3.265 6.558 1.00 0.00 N ATOM 388 CA GLY A 30 2.510 2.234 5.537 1.00 0.00 C ATOM 389 C GLY A 30 2.362 2.801 4.139 1.00 0.00 C ATOM 390 O GLY A 30 2.543 2.090 3.151 1.00 0.00 O ATOM 0 H GLY A 30 1.796 3.148 7.282 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.440 1.669 5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.698 1.533 5.729 1.00 0.00 H new ATOM 394 N SER A 31 2.031 4.086 4.056 1.00 0.00 N ATOM 395 CA SER A 31 1.854 4.747 2.768 1.00 0.00 C ATOM 396 C SER A 31 2.967 4.359 1.800 1.00 0.00 C ATOM 397 O SER A 31 2.750 3.590 0.863 1.00 0.00 O ATOM 398 CB SER A 31 1.827 6.266 2.951 1.00 0.00 C ATOM 399 OG SER A 31 0.507 6.769 2.844 1.00 0.00 O ATOM 0 H SER A 31 1.880 4.689 4.864 1.00 0.00 H new ATOM 0 HA SER A 31 0.902 4.422 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.240 6.525 3.926 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.461 6.737 2.200 1.00 0.00 H new ATOM 0 HG SER A 31 0.517 7.741 2.966 1.00 0.00 H new ATOM 405 N ASP A 32 4.159 4.897 2.033 1.00 0.00 N ATOM 406 CA ASP A 32 5.308 4.607 1.183 1.00 0.00 C ATOM 407 C ASP A 32 6.307 3.711 1.907 1.00 0.00 C ATOM 408 O ASP A 32 7.515 3.802 1.682 1.00 0.00 O ATOM 409 CB ASP A 32 5.989 5.907 0.750 1.00 0.00 C ATOM 410 CG ASP A 32 5.927 6.978 1.821 1.00 0.00 C ATOM 411 OD1 ASP A 32 6.076 6.635 3.013 1.00 0.00 O ATOM 412 OD2 ASP A 32 5.730 8.159 1.468 1.00 0.00 O ATOM 0 H ASP A 32 4.355 5.536 2.803 1.00 0.00 H new ATOM 0 HA ASP A 32 4.951 4.080 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.031 5.703 0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.514 6.278 -0.158 1.00 0.00 H new ATOM 417 N HIS A 33 5.796 2.846 2.777 1.00 0.00 N ATOM 418 CA HIS A 33 6.645 1.932 3.535 1.00 0.00 C ATOM 419 C HIS A 33 5.916 0.622 3.817 1.00 0.00 C ATOM 420 O HIS A 33 4.865 0.611 4.457 1.00 0.00 O ATOM 421 CB HIS A 33 7.081 2.580 4.849 1.00 0.00 C ATOM 422 CG HIS A 33 7.678 3.943 4.677 1.00 0.00 C ATOM 423 ND1 HIS A 33 8.725 4.362 3.927 1.00 0.00 N flip ATOM 424 CD2 HIS A 33 7.197 5.063 5.321 1.00 0.00 C flip ATOM 425 CE1 HIS A 33 8.855 5.714 4.130 1.00 0.00 C flip ATOM 426 NE2 HIS A 33 7.921 6.112 4.975 1.00 0.00 N flip ATOM 0 H HIS A 33 4.799 2.758 2.975 1.00 0.00 H new ATOM 0 HA HIS A 33 7.529 1.714 2.936 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.219 2.651 5.513 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.808 1.933 5.339 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.359 5.080 6.002 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.600 6.349 3.673 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.782 7.067 5.304 1.00 0.00 H new ATOM 434 N TRP A 34 6.481 -0.479 3.335 1.00 0.00 N ATOM 435 CA TRP A 34 5.884 -1.795 3.535 1.00 0.00 C ATOM 436 C TRP A 34 6.820 -2.703 4.324 1.00 0.00 C ATOM 437 O TRP A 34 7.985 -2.370 4.544 1.00 0.00 O ATOM 438 CB TRP A 34 5.549 -2.435 2.187 1.00 0.00 C ATOM 439 CG TRP A 34 6.484 -2.030 1.087 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.164 -1.345 -0.050 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.891 -2.287 1.021 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.287 -1.161 -0.819 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.360 -1.728 -0.184 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.800 -2.932 1.863 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.697 -1.798 -0.566 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.127 -3.001 1.483 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.565 -2.436 0.278 1.00 0.00 C ATOM 0 H TRP A 34 7.351 -0.487 2.803 1.00 0.00 H new ATOM 0 HA TRP A 34 4.965 -1.667 4.107 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.572 -3.520 2.292 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.531 -2.163 1.907 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.174 -0.999 -0.307 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.317 -0.680 -1.718 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.472 -3.369 2.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.037 -1.364 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.838 -3.499 2.126 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.609 -2.505 0.010 1.00 0.00 H new ATOM 458 N CYS A 35 6.305 -3.852 4.748 1.00 0.00 N ATOM 459 CA CYS A 35 7.094 -4.809 5.514 1.00 0.00 C ATOM 460 C CYS A 35 7.462 -6.018 4.659 1.00 0.00 C ATOM 461 O CYS A 35 7.127 -6.080 3.476 1.00 0.00 O ATOM 462 CB CYS A 35 6.322 -5.263 6.754 1.00 0.00 C ATOM 463 SG CYS A 35 6.459 -4.128 8.172 1.00 0.00 S ATOM 0 H CYS A 35 5.343 -4.143 4.574 1.00 0.00 H new ATOM 0 HA CYS A 35 8.013 -4.315 5.828 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.270 -5.376 6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.683 -6.247 7.054 1.00 0.00 H new ATOM 468 N ASP A 36 8.152 -6.977 5.266 1.00 0.00 N ATOM 469 CA ASP A 36 8.565 -8.185 4.562 1.00 0.00 C ATOM 470 C ASP A 36 7.420 -8.742 3.721 1.00 0.00 C ATOM 471 O ASP A 36 7.614 -9.131 2.570 1.00 0.00 O ATOM 472 CB ASP A 36 9.044 -9.243 5.557 1.00 0.00 C ATOM 473 CG ASP A 36 10.531 -9.146 5.834 1.00 0.00 C ATOM 474 OD1 ASP A 36 10.902 -8.697 6.939 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.325 -9.519 4.945 1.00 0.00 O ATOM 0 H ASP A 36 8.437 -6.941 6.245 1.00 0.00 H new ATOM 0 HA ASP A 36 9.388 -7.924 3.897 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.495 -9.133 6.492 1.00 0.00 H new ATOM 0 HB3 ASP A 36 8.814 -10.235 5.167 1.00 0.00 H new ATOM 480 N ALA A 37 6.227 -8.777 4.306 1.00 0.00 N ATOM 481 CA ALA A 37 5.051 -9.285 3.610 1.00 0.00 C ATOM 482 C ALA A 37 4.216 -8.145 3.037 1.00 0.00 C ATOM 483 O ALA A 37 4.105 -7.079 3.643 1.00 0.00 O ATOM 484 CB ALA A 37 4.209 -10.137 4.549 1.00 0.00 C ATOM 0 H ALA A 37 6.050 -8.460 5.259 1.00 0.00 H new ATOM 0 HA ALA A 37 5.391 -9.904 2.780 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.334 -10.510 4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.802 -10.979 4.907 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.887 -9.533 5.398 1.00 0.00 H new ATOM 490 N SER A 38 3.633 -8.375 1.865 1.00 0.00 N ATOM 491 CA SER A 38 2.812 -7.365 1.208 1.00 0.00 C ATOM 492 C SER A 38 1.486 -7.182 1.940 1.00 0.00 C ATOM 493 O SER A 38 0.426 -7.114 1.319 1.00 0.00 O ATOM 494 CB SER A 38 2.554 -7.756 -0.249 1.00 0.00 C ATOM 495 OG SER A 38 1.607 -8.806 -0.335 1.00 0.00 O ATOM 0 H SER A 38 3.714 -9.252 1.351 1.00 0.00 H new ATOM 0 HA SER A 38 3.354 -6.420 1.233 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.192 -6.890 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.489 -8.066 -0.717 1.00 0.00 H new ATOM 0 HG SER A 38 0.728 -8.477 -0.054 1.00 0.00 H new ATOM 501 N GLY A 39 1.555 -7.102 3.265 1.00 0.00 N ATOM 502 CA GLY A 39 0.354 -6.927 4.061 1.00 0.00 C ATOM 503 C GLY A 39 0.614 -6.159 5.341 1.00 0.00 C ATOM 504 O GLY A 39 -0.309 -5.603 5.938 1.00 0.00 O ATOM 0 H GLY A 39 2.421 -7.155 3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.396 -6.400 3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.062 -7.904 4.305 1.00 0.00 H new ATOM 508 N ASP A 40 1.872 -6.127 5.766 1.00 0.00 N ATOM 509 CA ASP A 40 2.251 -5.421 6.984 1.00 0.00 C ATOM 510 C ASP A 40 2.669 -3.987 6.674 1.00 0.00 C ATOM 511 O ASP A 40 3.498 -3.748 5.796 1.00 0.00 O ATOM 512 CB ASP A 40 3.390 -6.156 7.692 1.00 0.00 C ATOM 513 CG ASP A 40 2.888 -7.169 8.701 1.00 0.00 C ATOM 514 OD1 ASP A 40 3.383 -7.161 9.847 1.00 0.00 O ATOM 515 OD2 ASP A 40 1.998 -7.969 8.345 1.00 0.00 O ATOM 0 H ASP A 40 2.647 -6.582 5.284 1.00 0.00 H new ATOM 0 HA ASP A 40 1.383 -5.393 7.643 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.008 -6.662 6.950 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.028 -5.431 8.197 1.00 0.00 H new ATOM 520 N ARG A 41 2.089 -3.037 7.399 1.00 0.00 N ATOM 521 CA ARG A 41 2.399 -1.626 7.200 1.00 0.00 C ATOM 522 C ARG A 41 3.479 -1.164 8.174 1.00 0.00 C ATOM 523 O ARG A 41 3.400 -1.425 9.375 1.00 0.00 O ATOM 524 CB ARG A 41 1.140 -0.775 7.376 1.00 0.00 C ATOM 525 CG ARG A 41 0.023 -1.487 8.121 1.00 0.00 C ATOM 526 CD ARG A 41 -1.068 -0.517 8.549 1.00 0.00 C ATOM 527 NE ARG A 41 -2.289 -0.688 7.767 1.00 0.00 N ATOM 528 CZ ARG A 41 -2.486 -0.127 6.580 1.00 0.00 C ATOM 529 NH1 ARG A 41 -1.546 0.637 6.040 1.00 0.00 N ATOM 530 NH2 ARG A 41 -3.624 -0.329 5.929 1.00 0.00 N ATOM 0 H ARG A 41 1.401 -3.218 8.130 1.00 0.00 H new ATOM 0 HA ARG A 41 2.773 -1.502 6.184 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.400 0.137 7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.776 -0.473 6.394 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.406 -2.260 7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.431 -1.988 8.999 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.291 -0.665 9.606 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.707 0.506 8.439 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.032 -1.271 8.154 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.669 0.795 6.537 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.700 1.067 5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.350 -0.916 6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.774 0.103 5.017 1.00 0.00 H new ATOM 544 N CYS A 42 4.487 -0.477 7.648 1.00 0.00 N ATOM 545 CA CYS A 42 5.584 0.021 8.469 1.00 0.00 C ATOM 546 C CYS A 42 5.185 1.307 9.188 1.00 0.00 C ATOM 547 O CYS A 42 4.678 2.245 8.571 1.00 0.00 O ATOM 548 CB CYS A 42 6.823 0.270 7.607 1.00 0.00 C ATOM 549 SG CYS A 42 7.952 -1.156 7.499 1.00 0.00 S ATOM 0 H CYS A 42 4.567 -0.252 6.656 1.00 0.00 H new ATOM 0 HA CYS A 42 5.817 -0.737 9.217 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.504 0.544 6.601 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.369 1.122 8.012 1.00 0.00 H new ATOM 554 N CYS A 43 5.418 1.344 10.496 1.00 0.00 N ATOM 555 CA CYS A 43 5.084 2.513 11.300 1.00 0.00 C ATOM 556 C CYS A 43 6.298 3.422 11.469 1.00 0.00 C ATOM 557 O CYS A 43 7.438 2.996 11.281 1.00 0.00 O ATOM 558 CB CYS A 43 4.560 2.082 12.671 1.00 0.00 C ATOM 559 SG CYS A 43 2.848 1.461 12.652 1.00 0.00 S ATOM 0 H CYS A 43 5.837 0.577 11.022 1.00 0.00 H new ATOM 0 HA CYS A 43 4.305 3.070 10.780 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.212 1.305 13.069 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.620 2.930 13.354 1.00 0.00 H new ATOM 564 N CYS A 44 6.045 4.677 11.826 1.00 0.00 N ATOM 565 CA CYS A 44 7.116 5.647 12.021 1.00 0.00 C ATOM 566 C CYS A 44 6.882 6.468 13.286 1.00 0.00 C ATOM 567 O CYS A 44 5.791 6.995 13.504 1.00 0.00 O ATOM 568 CB CYS A 44 7.218 6.576 10.809 1.00 0.00 C ATOM 569 SG CYS A 44 7.474 5.708 9.228 1.00 0.00 S ATOM 0 H CYS A 44 5.108 5.046 11.986 1.00 0.00 H new ATOM 0 HA CYS A 44 8.052 5.100 12.131 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.306 7.170 10.742 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.041 7.273 10.967 1.00 0.00 H new ATOM 574 N ALA A 45 7.914 6.573 14.116 1.00 0.00 N ATOM 575 CA ALA A 45 7.822 7.331 15.358 1.00 0.00 C ATOM 576 C ALA A 45 7.969 8.827 15.100 1.00 0.00 C ATOM 577 O ALA A 45 7.471 9.651 15.867 1.00 0.00 O ATOM 578 CB ALA A 45 8.879 6.857 16.345 1.00 0.00 C ATOM 0 H ALA A 45 8.824 6.143 13.951 1.00 0.00 H new ATOM 0 HA ALA A 45 6.836 7.158 15.788 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.799 7.432 17.268 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.727 5.800 16.561 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.870 7.000 15.914 1.00 0.00 H new TER 584 ALA A 45