USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 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+ -143:sc= 0.739 (180deg=0.133) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -2.75! C(o=-2.7!,f=-6.1!) USER MOD Single : A 10 HIS : no HD1:sc= -0.379 X(o=-0.38,f=-0.41) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.4! C(o=-9.4!,f=-12!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.352 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -9.22! C(o=-9.2!,f=-7.9!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -5.79! K(o=-5.8!,f=-3.9) USER MOD Single : A 38 SER OG : rot 54:sc= 0.201 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.059 -0.095 -0.417 1.00 0.00 N ATOM 2 CA CYS A 1 1.972 -0.096 -1.553 1.00 0.00 C ATOM 3 C CYS A 1 2.670 -1.446 -1.690 1.00 0.00 C ATOM 4 O CYS A 1 2.839 -2.171 -0.709 1.00 0.00 O ATOM 5 CB CYS A 1 3.012 1.015 -1.399 1.00 0.00 C ATOM 6 SG CYS A 1 3.671 1.187 0.291 1.00 0.00 S ATOM 0 H1 CYS A 1 0.210 0.457 -0.654 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.785 -1.072 -0.191 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.530 0.331 0.406 1.00 0.00 H new ATOM 0 HA CYS A 1 1.388 0.084 -2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.839 0.821 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.564 1.962 -1.701 1.00 0.00 H new ATOM 11 N TYR A 2 3.072 -1.777 -2.911 1.00 0.00 N ATOM 12 CA TYR A 2 3.750 -3.041 -3.177 1.00 0.00 C ATOM 13 C TYR A 2 5.245 -2.926 -2.900 1.00 0.00 C ATOM 14 O TYR A 2 5.821 -1.837 -2.900 1.00 0.00 O ATOM 15 CB TYR A 2 3.520 -3.472 -4.627 1.00 0.00 C ATOM 16 CG TYR A 2 2.824 -4.808 -4.758 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.686 -5.096 -4.015 1.00 0.00 C ATOM 18 CD2 TYR A 2 3.305 -5.782 -5.624 1.00 0.00 C ATOM 19 CE1 TYR A 2 1.047 -6.316 -4.131 1.00 0.00 C ATOM 20 CE2 TYR A 2 2.672 -7.004 -5.747 1.00 0.00 C ATOM 21 CZ TYR A 2 1.544 -7.266 -4.999 1.00 0.00 C ATOM 22 OH TYR A 2 0.911 -8.482 -5.118 1.00 0.00 O ATOM 0 H TYR A 2 2.941 -1.188 -3.733 1.00 0.00 H new ATOM 0 HA TYR A 2 3.333 -3.795 -2.510 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.926 -2.711 -5.134 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.481 -3.520 -5.140 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.294 -4.354 -3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.189 -5.581 -6.211 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.164 -6.524 -3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.059 -7.750 -6.425 1.00 0.00 H new ATOM 0 HH TYR A 2 1.387 -9.036 -5.771 1.00 0.00 H new ATOM 32 N PRO A 3 5.891 -4.076 -2.659 1.00 0.00 N ATOM 33 CA PRO A 3 7.329 -4.133 -2.377 1.00 0.00 C ATOM 34 C PRO A 3 8.173 -3.802 -3.602 1.00 0.00 C ATOM 35 O PRO A 3 8.623 -4.696 -4.318 1.00 0.00 O ATOM 36 CB PRO A 3 7.550 -5.587 -1.952 1.00 0.00 C ATOM 37 CG PRO A 3 6.446 -6.344 -2.605 1.00 0.00 C ATOM 38 CD PRO A 3 5.268 -5.410 -2.643 1.00 0.00 C ATOM 0 HA PRO A 3 7.626 -3.404 -1.622 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.525 -5.950 -2.276 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.515 -5.692 -0.868 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.729 -6.656 -3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.209 -7.249 -2.045 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.652 -5.576 -3.526 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.623 -5.542 -1.775 1.00 0.00 H new ATOM 46 N GLY A 4 8.386 -2.511 -3.838 1.00 0.00 N ATOM 47 CA GLY A 4 9.177 -2.085 -4.978 1.00 0.00 C ATOM 48 C GLY A 4 8.449 -1.076 -5.844 1.00 0.00 C ATOM 49 O GLY A 4 8.880 -0.781 -6.958 1.00 0.00 O ATOM 0 H GLY A 4 8.025 -1.752 -3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.112 -1.649 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.438 -2.955 -5.581 1.00 0.00 H new ATOM 53 N GLN A 5 7.342 -0.549 -5.332 1.00 0.00 N ATOM 54 CA GLN A 5 6.552 0.431 -6.069 1.00 0.00 C ATOM 55 C GLN A 5 7.225 1.799 -6.049 1.00 0.00 C ATOM 56 O GLN A 5 8.003 2.122 -5.151 1.00 0.00 O ATOM 57 CB GLN A 5 5.145 0.532 -5.476 1.00 0.00 C ATOM 58 CG GLN A 5 4.340 -0.752 -5.597 1.00 0.00 C ATOM 59 CD GLN A 5 2.859 -0.496 -5.793 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.188 0.042 -4.912 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.340 -0.880 -6.954 1.00 0.00 N ATOM 0 H GLN A 5 6.972 -0.783 -4.411 1.00 0.00 H new ATOM 0 HA GLN A 5 6.479 0.098 -7.104 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.222 0.805 -4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.606 1.337 -5.975 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.718 -1.336 -6.436 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.485 -1.353 -4.700 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.933 -1.322 -7.656 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.349 -0.733 -7.143 1.00 0.00 H new ATOM 70 N PRO A 6 6.920 2.624 -7.061 1.00 0.00 N ATOM 71 CA PRO A 6 7.485 3.972 -7.182 1.00 0.00 C ATOM 72 C PRO A 6 6.949 4.923 -6.117 1.00 0.00 C ATOM 73 O PRO A 6 5.996 5.663 -6.355 1.00 0.00 O ATOM 74 CB PRO A 6 7.035 4.421 -8.575 1.00 0.00 C ATOM 75 CG PRO A 6 5.802 3.631 -8.848 1.00 0.00 C ATOM 76 CD PRO A 6 6.000 2.306 -8.166 1.00 0.00 C ATOM 0 HA PRO A 6 8.567 3.974 -7.047 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.833 5.492 -8.600 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.804 4.225 -9.322 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.919 4.140 -8.462 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.652 3.500 -9.920 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.058 1.898 -7.800 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.426 1.566 -8.843 1.00 0.00 H new ATOM 84 N GLY A 7 7.569 4.897 -4.941 1.00 0.00 N ATOM 85 CA GLY A 7 7.141 5.762 -3.857 1.00 0.00 C ATOM 86 C GLY A 7 7.063 5.033 -2.530 1.00 0.00 C ATOM 87 O GLY A 7 6.660 5.609 -1.519 1.00 0.00 O ATOM 0 H GLY A 7 8.360 4.292 -4.720 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.834 6.598 -3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.164 6.182 -4.095 1.00 0.00 H new ATOM 91 N CYS A 8 7.447 3.761 -2.532 1.00 0.00 N ATOM 92 CA CYS A 8 7.417 2.951 -1.321 1.00 0.00 C ATOM 93 C CYS A 8 8.710 2.155 -1.167 1.00 0.00 C ATOM 94 O CYS A 8 9.369 1.824 -2.151 1.00 0.00 O ATOM 95 CB CYS A 8 6.220 1.999 -1.348 1.00 0.00 C ATOM 96 SG CYS A 8 5.592 1.546 0.301 1.00 0.00 S ATOM 0 H CYS A 8 7.783 3.269 -3.360 1.00 0.00 H new ATOM 0 HA CYS A 8 7.320 3.622 -0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.414 2.462 -1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.504 1.090 -1.879 1.00 0.00 H new ATOM 101 N GLY A 9 9.067 1.850 0.078 1.00 0.00 N ATOM 102 CA GLY A 9 10.278 1.096 0.339 1.00 0.00 C ATOM 103 C GLY A 9 10.323 0.539 1.748 1.00 0.00 C ATOM 104 O GLY A 9 9.376 0.703 2.518 1.00 0.00 O ATOM 0 H GLY A 9 8.538 2.112 0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.352 0.276 -0.375 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.144 1.738 0.178 1.00 0.00 H new ATOM 108 N HIS A 10 11.425 -0.122 2.087 1.00 0.00 N ATOM 109 CA HIS A 10 11.588 -0.706 3.414 1.00 0.00 C ATOM 110 C HIS A 10 11.717 0.383 4.474 1.00 0.00 C ATOM 111 O HIS A 10 12.618 1.219 4.415 1.00 0.00 O ATOM 112 CB HIS A 10 12.818 -1.614 3.446 1.00 0.00 C ATOM 113 CG HIS A 10 14.112 -0.876 3.283 1.00 0.00 C ATOM 114 ND1 HIS A 10 14.959 -0.600 4.335 1.00 0.00 N ATOM 115 CD2 HIS A 10 14.702 -0.358 2.180 1.00 0.00 C ATOM 116 CE1 HIS A 10 16.013 0.058 3.888 1.00 0.00 C ATOM 117 NE2 HIS A 10 15.882 0.217 2.583 1.00 0.00 N ATOM 0 H HIS A 10 12.218 -0.267 1.462 1.00 0.00 H new ATOM 0 HA HIS A 10 10.701 -1.300 3.635 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.835 -2.156 4.392 1.00 0.00 H new ATOM 0 HB3 HIS A 10 12.731 -2.358 2.654 1.00 0.00 H new ATOM 0 HD2 HIS A 10 14.317 -0.391 1.172 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.841 0.407 4.487 1.00 0.00 H new ATOM 0 HE2 HIS A 10 16.549 0.690 1.974 1.00 0.00 H new ATOM 125 N CYS A 11 10.808 0.367 5.444 1.00 0.00 N ATOM 126 CA CYS A 11 10.818 1.353 6.518 1.00 0.00 C ATOM 127 C CYS A 11 12.079 1.219 7.368 1.00 0.00 C ATOM 128 O CYS A 11 12.751 0.188 7.341 1.00 0.00 O ATOM 129 CB CYS A 11 9.577 1.192 7.398 1.00 0.00 C ATOM 130 SG CYS A 11 9.398 -0.465 8.135 1.00 0.00 S ATOM 0 H CYS A 11 10.055 -0.318 5.508 1.00 0.00 H new ATOM 0 HA CYS A 11 10.809 2.345 6.067 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.613 1.932 8.198 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.691 1.410 6.802 1.00 0.00 H new ATOM 135 N SER A 12 12.392 2.269 8.121 1.00 0.00 N ATOM 136 CA SER A 12 13.574 2.270 8.976 1.00 0.00 C ATOM 137 C SER A 12 13.347 3.132 10.214 1.00 0.00 C ATOM 138 O SER A 12 12.628 4.130 10.166 1.00 0.00 O ATOM 139 CB SER A 12 14.790 2.782 8.201 1.00 0.00 C ATOM 140 OG SER A 12 15.810 1.800 8.147 1.00 0.00 O ATOM 0 H SER A 12 11.844 3.129 8.157 1.00 0.00 H new ATOM 0 HA SER A 12 13.761 1.245 9.296 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.491 3.057 7.189 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.174 3.685 8.676 1.00 0.00 H new ATOM 0 HG SER A 12 16.575 2.151 7.645 1.00 0.00 H new ATOM 146 N ARG A 13 13.965 2.738 11.323 1.00 0.00 N ATOM 147 CA ARG A 13 13.830 3.473 12.575 1.00 0.00 C ATOM 148 C ARG A 13 13.845 4.978 12.326 1.00 0.00 C ATOM 149 O ARG A 13 14.526 5.478 11.430 1.00 0.00 O ATOM 150 CB ARG A 13 14.956 3.093 13.538 1.00 0.00 C ATOM 151 CG ARG A 13 14.734 1.763 14.240 1.00 0.00 C ATOM 152 CD ARG A 13 15.087 1.848 15.717 1.00 0.00 C ATOM 153 NE ARG A 13 15.553 0.567 16.243 1.00 0.00 N ATOM 154 CZ ARG A 13 15.929 0.383 17.503 1.00 0.00 C ATOM 155 NH1 ARG A 13 15.895 1.392 18.362 1.00 0.00 N ATOM 156 NH2 ARG A 13 16.341 -0.812 17.906 1.00 0.00 N ATOM 0 H ARG A 13 14.564 1.914 11.380 1.00 0.00 H new ATOM 0 HA ARG A 13 12.873 3.206 13.023 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.895 3.051 12.987 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.061 3.877 14.288 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.692 1.462 14.130 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.340 0.993 13.763 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.860 2.602 15.862 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.213 2.175 16.280 1.00 0.00 H new ATOM 0 HE ARG A 13 15.592 -0.230 15.607 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.579 2.312 18.056 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.184 1.248 19.329 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.369 -1.591 17.248 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.630 -0.952 18.874 1.00 0.00 H new ATOM 170 N PRO A 14 13.076 5.720 13.137 1.00 0.00 N ATOM 171 CA PRO A 14 12.260 5.137 14.207 1.00 0.00 C ATOM 172 C PRO A 14 11.084 4.332 13.665 1.00 0.00 C ATOM 173 O PRO A 14 10.163 3.988 14.405 1.00 0.00 O ATOM 174 CB PRO A 14 11.761 6.360 14.979 1.00 0.00 C ATOM 175 CG PRO A 14 11.783 7.470 13.986 1.00 0.00 C ATOM 176 CD PRO A 14 12.943 7.185 13.072 1.00 0.00 C ATOM 0 HA PRO A 14 12.828 4.434 14.817 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.756 6.198 15.370 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.404 6.579 15.832 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.848 7.513 13.428 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.903 8.434 14.481 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.747 7.526 12.055 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.851 7.686 13.407 1.00 0.00 H new ATOM 184 N ASN A 15 11.122 4.035 12.370 1.00 0.00 N ATOM 185 CA ASN A 15 10.057 3.271 11.730 1.00 0.00 C ATOM 186 C ASN A 15 10.274 1.773 11.920 1.00 0.00 C ATOM 187 O ASN A 15 11.408 1.293 11.920 1.00 0.00 O ATOM 188 CB ASN A 15 9.990 3.602 10.238 1.00 0.00 C ATOM 189 CG ASN A 15 10.283 5.063 9.956 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.058 5.927 10.804 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.786 5.346 8.760 1.00 0.00 N ATOM 0 H ASN A 15 11.878 4.311 11.744 1.00 0.00 H new ATOM 0 HA ASN A 15 9.113 3.547 12.200 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.704 2.980 9.698 1.00 0.00 H new ATOM 0 HB3 ASN A 15 8.999 3.353 9.858 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.002 6.312 8.513 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.956 4.598 8.088 1.00 0.00 H new ATOM 198 N TYR A 16 9.179 1.038 12.083 1.00 0.00 N ATOM 199 CA TYR A 16 9.248 -0.405 12.276 1.00 0.00 C ATOM 200 C TYR A 16 8.091 -1.105 11.571 1.00 0.00 C ATOM 201 O TYR A 16 7.332 -0.482 10.828 1.00 0.00 O ATOM 202 CB TYR A 16 9.230 -0.743 13.768 1.00 0.00 C ATOM 203 CG TYR A 16 7.889 -0.508 14.426 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.463 0.777 14.740 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.049 -1.570 14.733 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.239 0.996 15.342 1.00 0.00 C ATOM 207 CE2 TYR A 16 5.822 -1.360 15.334 1.00 0.00 C ATOM 208 CZ TYR A 16 5.422 -0.075 15.636 1.00 0.00 C ATOM 209 OH TYR A 16 4.202 0.138 16.235 1.00 0.00 O ATOM 0 H TYR A 16 8.233 1.419 12.085 1.00 0.00 H new ATOM 0 HA TYR A 16 10.183 -0.759 11.841 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.511 -1.788 13.899 1.00 0.00 H new ATOM 0 HB3 TYR A 16 9.985 -0.144 14.277 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.099 1.619 14.510 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.360 -2.577 14.498 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.924 2.001 15.581 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.180 -2.197 15.566 1.00 0.00 H new ATOM 0 HH TYR A 16 3.751 -0.721 16.373 1.00 0.00 H new ATOM 219 N CYS A 17 7.961 -2.406 11.809 1.00 0.00 N ATOM 220 CA CYS A 17 6.897 -3.194 11.199 1.00 0.00 C ATOM 221 C CYS A 17 5.672 -3.250 12.107 1.00 0.00 C ATOM 222 O CYS A 17 5.791 -3.464 13.313 1.00 0.00 O ATOM 223 CB CYS A 17 7.390 -4.612 10.902 1.00 0.00 C ATOM 224 SG CYS A 17 7.991 -4.848 9.198 1.00 0.00 S ATOM 0 H CYS A 17 8.580 -2.937 12.421 1.00 0.00 H new ATOM 0 HA CYS A 17 6.613 -2.712 10.264 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.193 -4.859 11.597 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.578 -5.314 11.090 1.00 0.00 H new ATOM 229 N GLU A 18 4.496 -3.055 11.518 1.00 0.00 N ATOM 230 CA GLU A 18 3.250 -3.083 12.274 1.00 0.00 C ATOM 231 C GLU A 18 2.113 -3.649 11.428 1.00 0.00 C ATOM 232 O GLU A 18 1.582 -2.973 10.548 1.00 0.00 O ATOM 233 CB GLU A 18 2.889 -1.676 12.757 1.00 0.00 C ATOM 234 CG GLU A 18 1.894 -1.664 13.905 1.00 0.00 C ATOM 235 CD GLU A 18 1.982 -2.908 14.767 1.00 0.00 C ATOM 236 OE1 GLU A 18 1.300 -3.903 14.442 1.00 0.00 O ATOM 237 OE2 GLU A 18 2.731 -2.888 15.765 1.00 0.00 O ATOM 0 H GLU A 18 4.381 -2.876 10.520 1.00 0.00 H new ATOM 0 HA GLU A 18 3.394 -3.731 13.139 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.799 -1.164 13.070 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.475 -1.109 11.923 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.070 -0.784 14.524 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.884 -1.575 13.505 1.00 0.00 H new ATOM 244 N GLY A 19 1.744 -4.897 11.702 1.00 0.00 N ATOM 245 CA GLY A 19 0.674 -5.535 10.958 1.00 0.00 C ATOM 246 C GLY A 19 -0.678 -5.355 11.620 1.00 0.00 C ATOM 247 O GLY A 19 -1.676 -5.920 11.172 1.00 0.00 O ATOM 0 H GLY A 19 2.167 -5.477 12.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.640 -5.122 9.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.888 -6.599 10.859 1.00 0.00 H new ATOM 251 N ALA A 20 -0.712 -4.568 12.690 1.00 0.00 N ATOM 252 CA ALA A 20 -1.952 -4.315 13.414 1.00 0.00 C ATOM 253 C ALA A 20 -2.208 -2.819 13.559 1.00 0.00 C ATOM 254 O ALA A 20 -3.087 -2.263 12.901 1.00 0.00 O ATOM 255 CB ALA A 20 -1.909 -4.981 14.781 1.00 0.00 C ATOM 0 H ALA A 20 0.105 -4.094 13.075 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.774 -4.743 12.839 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.841 -4.784 15.311 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.782 -6.057 14.658 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.074 -4.580 15.355 1.00 0.00 H new ATOM 261 N ARG A 21 -1.435 -2.173 14.426 1.00 0.00 N ATOM 262 CA ARG A 21 -1.580 -0.741 14.658 1.00 0.00 C ATOM 263 C ARG A 21 -0.348 -0.177 15.361 1.00 0.00 C ATOM 264 O ARG A 21 0.256 -0.839 16.206 1.00 0.00 O ATOM 265 CB ARG A 21 -2.830 -0.463 15.495 1.00 0.00 C ATOM 266 CG ARG A 21 -3.826 0.461 14.813 1.00 0.00 C ATOM 267 CD ARG A 21 -5.119 0.568 15.606 1.00 0.00 C ATOM 268 NE ARG A 21 -5.275 1.882 16.224 1.00 0.00 N ATOM 269 CZ ARG A 21 -5.354 3.014 15.534 1.00 0.00 C ATOM 270 NH1 ARG A 21 -5.293 2.993 14.210 1.00 0.00 N ATOM 271 NH2 ARG A 21 -5.496 4.171 16.169 1.00 0.00 N ATOM 0 H ARG A 21 -0.703 -2.618 14.979 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.682 -0.250 13.690 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.322 -1.409 15.723 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.530 -0.022 16.446 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.385 1.451 14.698 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.042 0.090 13.811 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.965 0.375 14.947 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.135 -0.200 16.379 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.326 1.933 17.241 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.185 2.106 13.718 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.354 3.864 13.683 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.544 4.191 17.188 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.557 5.040 15.638 1.00 0.00 H new ATOM 285 N CYS A 22 0.019 1.050 15.006 1.00 0.00 N ATOM 286 CA CYS A 22 1.179 1.703 15.601 1.00 0.00 C ATOM 287 C CYS A 22 1.055 1.752 17.121 1.00 0.00 C ATOM 288 O CYS A 22 -0.034 1.952 17.659 1.00 0.00 O ATOM 289 CB CYS A 22 1.333 3.120 15.045 1.00 0.00 C ATOM 290 SG CYS A 22 1.395 3.203 13.227 1.00 0.00 S ATOM 0 H CYS A 22 -0.470 1.612 14.309 1.00 0.00 H new ATOM 0 HA CYS A 22 2.064 1.121 15.345 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.501 3.729 15.398 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.244 3.560 15.449 1.00 0.00 H new ATOM 295 N GLU A 23 2.179 1.568 17.807 1.00 0.00 N ATOM 296 CA GLU A 23 2.196 1.591 19.265 1.00 0.00 C ATOM 297 C GLU A 23 1.975 3.007 19.790 1.00 0.00 C ATOM 298 O GLU A 23 2.080 3.980 19.044 1.00 0.00 O ATOM 299 CB GLU A 23 3.523 1.041 19.791 1.00 0.00 C ATOM 300 CG GLU A 23 3.712 -0.444 19.532 1.00 0.00 C ATOM 301 CD GLU A 23 4.342 -1.166 20.708 1.00 0.00 C ATOM 302 OE1 GLU A 23 5.422 -0.731 21.160 1.00 0.00 O ATOM 303 OE2 GLU A 23 3.756 -2.164 21.175 1.00 0.00 O ATOM 0 H GLU A 23 3.089 1.402 17.377 1.00 0.00 H new ATOM 0 HA GLU A 23 1.383 0.959 19.622 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.343 1.589 19.327 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.583 1.225 20.864 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.746 -0.896 19.308 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.338 -0.578 18.650 1.00 0.00 H new ATOM 310 N SER A 24 1.669 3.113 21.079 1.00 0.00 N ATOM 311 CA SER A 24 1.429 4.408 21.704 1.00 0.00 C ATOM 312 C SER A 24 2.630 5.331 21.519 1.00 0.00 C ATOM 313 O SER A 24 3.554 5.337 22.331 1.00 0.00 O ATOM 314 CB SER A 24 1.132 4.232 23.194 1.00 0.00 C ATOM 315 OG SER A 24 -0.262 4.271 23.444 1.00 0.00 O ATOM 0 H SER A 24 1.581 2.317 21.711 1.00 0.00 H new ATOM 0 HA SER A 24 0.565 4.863 21.220 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.540 3.282 23.540 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.629 5.018 23.762 1.00 0.00 H new ATOM 0 HG SER A 24 -0.426 4.155 24.403 1.00 0.00 H new ATOM 321 N GLY A 25 2.608 6.111 20.442 1.00 0.00 N ATOM 322 CA GLY A 25 3.700 7.028 20.168 1.00 0.00 C ATOM 323 C GLY A 25 4.100 7.032 18.706 1.00 0.00 C ATOM 324 O GLY A 25 4.664 8.008 18.212 1.00 0.00 O ATOM 0 H GLY A 25 1.854 6.124 19.755 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.408 8.035 20.464 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.562 6.754 20.777 1.00 0.00 H new ATOM 328 N PHE A 26 3.809 5.937 18.011 1.00 0.00 N ATOM 329 CA PHE A 26 4.145 5.817 16.597 1.00 0.00 C ATOM 330 C PHE A 26 2.962 6.219 15.721 1.00 0.00 C ATOM 331 O PHE A 26 1.827 6.300 16.191 1.00 0.00 O ATOM 332 CB PHE A 26 4.571 4.384 16.272 1.00 0.00 C ATOM 333 CG PHE A 26 5.849 3.971 16.945 1.00 0.00 C ATOM 334 CD1 PHE A 26 5.858 3.614 18.284 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.040 3.939 16.239 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.032 3.233 18.906 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.217 3.559 16.855 1.00 0.00 C ATOM 338 CZ PHE A 26 8.213 3.207 18.191 1.00 0.00 C ATOM 0 H PHE A 26 3.341 5.120 18.404 1.00 0.00 H new ATOM 0 HA PHE A 26 4.975 6.492 16.388 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.776 3.701 16.570 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.689 4.285 15.193 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.937 3.634 18.848 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.049 4.214 15.195 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.026 2.956 19.950 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.139 3.537 16.293 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.132 2.912 18.675 1.00 0.00 H new ATOM 348 N HIS A 27 3.237 6.472 14.445 1.00 0.00 N ATOM 349 CA HIS A 27 2.196 6.866 13.503 1.00 0.00 C ATOM 350 C HIS A 27 2.219 5.974 12.265 1.00 0.00 C ATOM 351 O HIS A 27 3.285 5.591 11.783 1.00 0.00 O ATOM 352 CB HIS A 27 2.375 8.329 13.095 1.00 0.00 C ATOM 353 CG HIS A 27 3.808 8.737 12.944 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.506 9.410 13.925 1.00 0.00 N ATOM 355 CD2 HIS A 27 4.675 8.563 11.919 1.00 0.00 C ATOM 356 CE1 HIS A 27 5.740 9.634 13.509 1.00 0.00 C ATOM 357 NE2 HIS A 27 5.869 9.129 12.295 1.00 0.00 N ATOM 0 H HIS A 27 4.171 6.411 14.040 1.00 0.00 H new ATOM 0 HA HIS A 27 1.231 6.750 13.996 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.855 8.501 12.152 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.901 8.966 13.841 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.467 8.071 10.980 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.512 10.143 14.067 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.717 9.155 11.729 1.00 0.00 H new ATOM 365 N ASP A 28 1.036 5.649 11.755 1.00 0.00 N ATOM 366 CA ASP A 28 0.920 4.802 10.573 1.00 0.00 C ATOM 367 C ASP A 28 1.516 5.492 9.350 1.00 0.00 C ATOM 368 O ASP A 28 1.015 6.523 8.899 1.00 0.00 O ATOM 369 CB ASP A 28 -0.546 4.453 10.312 1.00 0.00 C ATOM 370 CG ASP A 28 -0.785 3.978 8.892 1.00 0.00 C ATOM 371 OD1 ASP A 28 -0.628 2.766 8.637 1.00 0.00 O ATOM 372 OD2 ASP A 28 -1.128 4.820 8.036 1.00 0.00 O ATOM 0 H ASP A 28 0.144 5.959 12.141 1.00 0.00 H new ATOM 0 HA ASP A 28 1.477 3.884 10.758 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.861 3.677 11.009 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.165 5.328 10.508 1.00 0.00 H new ATOM 377 N CYS A 29 2.590 4.918 8.818 1.00 0.00 N ATOM 378 CA CYS A 29 3.257 5.478 7.649 1.00 0.00 C ATOM 379 C CYS A 29 3.403 4.428 6.552 1.00 0.00 C ATOM 380 O CYS A 29 4.261 4.543 5.677 1.00 0.00 O ATOM 381 CB CYS A 29 4.633 6.025 8.034 1.00 0.00 C ATOM 382 SG CYS A 29 5.705 4.816 8.874 1.00 0.00 S ATOM 0 H CYS A 29 3.017 4.065 9.178 1.00 0.00 H new ATOM 0 HA CYS A 29 2.643 6.294 7.267 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.137 6.378 7.134 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.500 6.890 8.684 1.00 0.00 H new ATOM 387 N GLY A 30 2.559 3.402 6.605 1.00 0.00 N ATOM 388 CA GLY A 30 2.610 2.346 5.611 1.00 0.00 C ATOM 389 C GLY A 30 2.426 2.869 4.200 1.00 0.00 C ATOM 390 O GLY A 30 2.615 2.135 3.230 1.00 0.00 O ATOM 0 H GLY A 30 1.840 3.283 7.319 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.568 1.830 5.682 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.835 1.610 5.827 1.00 0.00 H new ATOM 394 N SER A 31 2.055 4.140 4.085 1.00 0.00 N ATOM 395 CA SER A 31 1.840 4.759 2.782 1.00 0.00 C ATOM 396 C SER A 31 2.982 4.424 1.827 1.00 0.00 C ATOM 397 O SER A 31 2.792 3.715 0.839 1.00 0.00 O ATOM 398 CB SER A 31 1.712 6.276 2.930 1.00 0.00 C ATOM 399 OG SER A 31 0.352 6.669 2.990 1.00 0.00 O ATOM 0 H SER A 31 1.897 4.761 4.878 1.00 0.00 H new ATOM 0 HA SER A 31 0.914 4.362 2.366 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.228 6.601 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.200 6.769 2.089 1.00 0.00 H new ATOM 0 HG SER A 31 0.297 7.643 3.086 1.00 0.00 H new ATOM 405 N ASP A 32 4.168 4.940 2.129 1.00 0.00 N ATOM 406 CA ASP A 32 5.342 4.697 1.299 1.00 0.00 C ATOM 407 C ASP A 32 6.321 3.762 2.002 1.00 0.00 C ATOM 408 O ASP A 32 7.528 3.819 1.768 1.00 0.00 O ATOM 409 CB ASP A 32 6.035 6.017 0.957 1.00 0.00 C ATOM 410 CG ASP A 32 6.090 6.964 2.139 1.00 0.00 C ATOM 411 OD1 ASP A 32 5.988 8.190 1.923 1.00 0.00 O ATOM 412 OD2 ASP A 32 6.233 6.480 3.281 1.00 0.00 O ATOM 0 H ASP A 32 4.342 5.530 2.943 1.00 0.00 H new ATOM 0 HA ASP A 32 5.011 4.220 0.376 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.048 5.813 0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.508 6.498 0.133 1.00 0.00 H new ATOM 417 N HIS A 33 5.792 2.901 2.867 1.00 0.00 N ATOM 418 CA HIS A 33 6.619 1.954 3.606 1.00 0.00 C ATOM 419 C HIS A 33 5.857 0.659 3.870 1.00 0.00 C ATOM 420 O HIS A 33 4.799 0.667 4.498 1.00 0.00 O ATOM 421 CB HIS A 33 7.078 2.568 4.929 1.00 0.00 C ATOM 422 CG HIS A 33 7.706 3.919 4.776 1.00 0.00 C ATOM 423 ND1 HIS A 33 7.256 5.039 5.443 1.00 0.00 N ATOM 424 CD2 HIS A 33 8.758 4.327 4.027 1.00 0.00 C ATOM 425 CE1 HIS A 33 8.002 6.077 5.110 1.00 0.00 C ATOM 426 NE2 HIS A 33 8.921 5.671 4.253 1.00 0.00 N ATOM 0 H HIS A 33 4.795 2.840 3.073 1.00 0.00 H new ATOM 0 HA HIS A 33 7.494 1.723 2.999 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.222 2.648 5.599 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.793 1.896 5.404 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.470 5.062 6.092 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.357 3.710 3.374 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.881 7.086 5.476 1.00 0.00 H new ATOM 434 N TRP A 34 6.403 -0.451 3.386 1.00 0.00 N ATOM 435 CA TRP A 34 5.774 -1.755 3.569 1.00 0.00 C ATOM 436 C TRP A 34 6.681 -2.691 4.359 1.00 0.00 C ATOM 437 O TRP A 34 7.859 -2.400 4.568 1.00 0.00 O ATOM 438 CB TRP A 34 5.436 -2.376 2.213 1.00 0.00 C ATOM 439 CG TRP A 34 6.385 -1.976 1.123 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.085 -1.272 -0.007 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.787 -2.260 1.062 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.217 -1.100 -0.768 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.274 -1.697 -0.134 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.679 -2.934 1.901 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.612 -1.788 -0.509 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.006 -3.024 1.527 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.463 -2.453 0.331 1.00 0.00 C ATOM 0 H TRP A 34 7.279 -0.475 2.864 1.00 0.00 H new ATOM 0 HA TRP A 34 4.853 -1.610 4.134 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.440 -3.462 2.308 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.425 -2.084 1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.103 -0.904 -0.265 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.262 -0.608 -1.660 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.337 -3.376 2.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.965 -1.349 -1.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.704 -3.543 2.167 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.507 -2.540 0.068 1.00 0.00 H new ATOM 458 N CYS A 35 6.126 -3.816 4.796 1.00 0.00 N ATOM 459 CA CYS A 35 6.886 -4.796 5.564 1.00 0.00 C ATOM 460 C CYS A 35 7.258 -5.996 4.698 1.00 0.00 C ATOM 461 O CYS A 35 6.745 -6.158 3.590 1.00 0.00 O ATOM 462 CB CYS A 35 6.078 -5.260 6.778 1.00 0.00 C ATOM 463 SG CYS A 35 6.225 -4.168 8.229 1.00 0.00 S ATOM 0 H CYS A 35 5.152 -4.072 4.632 1.00 0.00 H new ATOM 0 HA CYS A 35 7.804 -4.319 5.907 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.028 -5.333 6.496 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.403 -6.262 7.056 1.00 0.00 H new ATOM 468 N ASP A 36 8.152 -6.834 5.211 1.00 0.00 N ATOM 469 CA ASP A 36 8.592 -8.020 4.486 1.00 0.00 C ATOM 470 C ASP A 36 7.401 -8.767 3.893 1.00 0.00 C ATOM 471 O ASP A 36 7.468 -9.270 2.771 1.00 0.00 O ATOM 472 CB ASP A 36 9.380 -8.947 5.412 1.00 0.00 C ATOM 473 CG ASP A 36 10.859 -8.612 5.444 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.200 -7.462 5.794 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.675 -9.500 5.121 1.00 0.00 O ATOM 0 H ASP A 36 8.586 -6.714 6.126 1.00 0.00 H new ATOM 0 HA ASP A 36 9.239 -7.698 3.670 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.973 -8.880 6.421 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.251 -9.979 5.084 1.00 0.00 H new ATOM 480 N ALA A 37 6.314 -8.837 4.653 1.00 0.00 N ATOM 481 CA ALA A 37 5.108 -9.521 4.202 1.00 0.00 C ATOM 482 C ALA A 37 4.136 -8.547 3.546 1.00 0.00 C ATOM 483 O ALA A 37 3.715 -7.567 4.161 1.00 0.00 O ATOM 484 CB ALA A 37 4.438 -10.233 5.368 1.00 0.00 C ATOM 0 H ALA A 37 6.243 -8.428 5.585 1.00 0.00 H new ATOM 0 HA ALA A 37 5.398 -10.261 3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.539 -10.739 5.017 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.126 -10.966 5.791 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.169 -9.505 6.133 1.00 0.00 H new ATOM 490 N SER A 38 3.785 -8.822 2.294 1.00 0.00 N ATOM 491 CA SER A 38 2.866 -7.966 1.552 1.00 0.00 C ATOM 492 C SER A 38 1.526 -7.856 2.272 1.00 0.00 C ATOM 493 O SER A 38 0.553 -8.510 1.899 1.00 0.00 O ATOM 494 CB SER A 38 2.656 -8.512 0.139 1.00 0.00 C ATOM 495 OG SER A 38 2.328 -9.890 0.168 1.00 0.00 O ATOM 0 H SER A 38 4.123 -9.631 1.772 1.00 0.00 H new ATOM 0 HA SER A 38 3.306 -6.971 1.487 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.859 -7.956 -0.354 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.561 -8.363 -0.450 1.00 0.00 H new ATOM 0 HG SER A 38 1.563 -10.032 0.764 1.00 0.00 H new ATOM 501 N GLY A 39 1.483 -7.024 3.308 1.00 0.00 N ATOM 502 CA GLY A 39 0.258 -6.843 4.065 1.00 0.00 C ATOM 503 C GLY A 39 0.476 -6.051 5.339 1.00 0.00 C ATOM 504 O GLY A 39 -0.459 -5.454 5.874 1.00 0.00 O ATOM 0 H GLY A 39 2.275 -6.472 3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.477 -6.331 3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.159 -7.819 4.314 1.00 0.00 H new ATOM 508 N ASP A 40 1.711 -6.047 5.827 1.00 0.00 N ATOM 509 CA ASP A 40 2.048 -5.323 7.048 1.00 0.00 C ATOM 510 C ASP A 40 2.467 -3.891 6.731 1.00 0.00 C ATOM 511 O ASP A 40 3.284 -3.655 5.841 1.00 0.00 O ATOM 512 CB ASP A 40 3.170 -6.042 7.799 1.00 0.00 C ATOM 513 CG ASP A 40 2.642 -7.021 8.829 1.00 0.00 C ATOM 514 OD1 ASP A 40 3.384 -7.338 9.782 1.00 0.00 O ATOM 515 OD2 ASP A 40 1.486 -7.470 8.682 1.00 0.00 O ATOM 0 H ASP A 40 2.496 -6.537 5.397 1.00 0.00 H new ATOM 0 HA ASP A 40 1.161 -5.292 7.680 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.798 -6.574 7.085 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.803 -5.305 8.293 1.00 0.00 H new ATOM 520 N ARG A 41 1.902 -2.938 7.466 1.00 0.00 N ATOM 521 CA ARG A 41 2.215 -1.529 7.262 1.00 0.00 C ATOM 522 C ARG A 41 3.314 -1.073 8.218 1.00 0.00 C ATOM 523 O ARG A 41 3.282 -1.379 9.410 1.00 0.00 O ATOM 524 CB ARG A 41 0.964 -0.673 7.461 1.00 0.00 C ATOM 525 CG ARG A 41 -0.140 -1.377 8.233 1.00 0.00 C ATOM 526 CD ARG A 41 -1.266 -0.420 8.593 1.00 0.00 C ATOM 527 NE ARG A 41 -2.422 -0.582 7.716 1.00 0.00 N ATOM 528 CZ ARG A 41 -2.541 0.020 6.538 1.00 0.00 C ATOM 529 NH1 ARG A 41 -1.579 0.819 6.098 1.00 0.00 N ATOM 530 NH2 ARG A 41 -3.624 -0.177 5.797 1.00 0.00 N ATOM 0 H ARG A 41 1.225 -3.117 8.208 1.00 0.00 H new ATOM 0 HA ARG A 41 2.572 -1.406 6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.239 0.240 7.989 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.580 -0.374 6.486 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.536 -2.198 7.636 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.272 -1.814 9.142 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.568 -0.588 9.627 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.904 0.606 8.530 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.180 -1.191 8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.745 0.973 6.664 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.673 1.280 5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.366 -0.791 6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.714 0.286 4.893 1.00 0.00 H new ATOM 544 N CYS A 42 4.286 -0.339 7.686 1.00 0.00 N ATOM 545 CA CYS A 42 5.396 0.159 8.490 1.00 0.00 C ATOM 546 C CYS A 42 4.988 1.410 9.263 1.00 0.00 C ATOM 547 O CYS A 42 4.463 2.365 8.690 1.00 0.00 O ATOM 548 CB CYS A 42 6.600 0.468 7.598 1.00 0.00 C ATOM 549 SG CYS A 42 7.595 -0.995 7.161 1.00 0.00 S ATOM 0 H CYS A 42 4.327 -0.076 6.701 1.00 0.00 H new ATOM 0 HA CYS A 42 5.671 -0.616 9.205 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.248 0.942 6.682 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.239 1.191 8.105 1.00 0.00 H new ATOM 554 N CYS A 43 5.234 1.398 10.569 1.00 0.00 N ATOM 555 CA CYS A 43 4.894 2.529 11.423 1.00 0.00 C ATOM 556 C CYS A 43 6.135 3.350 11.759 1.00 0.00 C ATOM 557 O CYS A 43 7.192 2.799 12.070 1.00 0.00 O ATOM 558 CB CYS A 43 4.227 2.041 12.710 1.00 0.00 C ATOM 559 SG CYS A 43 2.453 1.665 12.533 1.00 0.00 S ATOM 0 H CYS A 43 5.668 0.616 11.059 1.00 0.00 H new ATOM 0 HA CYS A 43 4.196 3.166 10.879 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.744 1.147 13.058 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.351 2.801 13.481 1.00 0.00 H new ATOM 564 N CYS A 44 6.000 4.670 11.695 1.00 0.00 N ATOM 565 CA CYS A 44 7.110 5.568 11.992 1.00 0.00 C ATOM 566 C CYS A 44 6.852 6.343 13.281 1.00 0.00 C ATOM 567 O CYS A 44 5.759 6.866 13.495 1.00 0.00 O ATOM 568 CB CYS A 44 7.329 6.543 10.834 1.00 0.00 C ATOM 569 SG CYS A 44 7.487 5.740 9.206 1.00 0.00 S ATOM 0 H CYS A 44 5.133 5.142 11.440 1.00 0.00 H new ATOM 0 HA CYS A 44 8.008 4.964 12.124 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.496 7.245 10.802 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.229 7.126 11.029 1.00 0.00 H new ATOM 574 N ALA A 45 7.867 6.412 14.137 1.00 0.00 N ATOM 575 CA ALA A 45 7.752 7.124 15.403 1.00 0.00 C ATOM 576 C ALA A 45 7.893 8.629 15.202 1.00 0.00 C ATOM 577 O ALA A 45 8.854 9.095 14.590 1.00 0.00 O ATOM 578 CB ALA A 45 8.797 6.621 16.388 1.00 0.00 C ATOM 0 H ALA A 45 8.778 5.983 13.976 1.00 0.00 H new ATOM 0 HA ALA A 45 6.760 6.930 15.811 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.700 7.162 17.329 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.648 5.556 16.564 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.793 6.785 15.977 1.00 0.00 H new TER 584 ALA A 45