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+ -145:sc= 0.771 (180deg=0.166) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -3.12! C(o=-3.1!,f=-6.5!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0766 K(o=-0.077,f=-1) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0014 USER MOD Single : A 15 ASN : amide:sc= -8.71! C(o=-8.7!,f=-11!) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.688 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -6.94! C(o=-9.3!,f=-6.9!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -3.18 F(o=-4.2!,f=-3.2) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0365 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.192 0.095 -0.272 1.00 0.00 N ATOM 2 CA CYS A 1 2.073 -0.027 -1.427 1.00 0.00 C ATOM 3 C CYS A 1 2.731 -1.403 -1.467 1.00 0.00 C ATOM 4 O CYS A 1 2.927 -2.039 -0.431 1.00 0.00 O ATOM 5 CB CYS A 1 3.146 1.063 -1.393 1.00 0.00 C ATOM 6 SG CYS A 1 3.834 1.378 0.264 1.00 0.00 S ATOM 0 H1 CYS A 1 0.368 0.677 -0.524 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.871 -0.850 0.021 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.707 0.545 0.512 1.00 0.00 H new ATOM 0 HA CYS A 1 1.470 0.094 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.957 0.780 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.721 1.989 -1.780 1.00 0.00 H new ATOM 11 N TYR A 2 3.070 -1.856 -2.669 1.00 0.00 N ATOM 12 CA TYR A 2 3.704 -3.157 -2.845 1.00 0.00 C ATOM 13 C TYR A 2 5.214 -3.057 -2.656 1.00 0.00 C ATOM 14 O TYR A 2 5.811 -1.987 -2.776 1.00 0.00 O ATOM 15 CB TYR A 2 3.388 -3.718 -4.232 1.00 0.00 C ATOM 16 CG TYR A 2 2.632 -5.027 -4.198 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.607 -5.236 -3.283 1.00 0.00 C ATOM 18 CD2 TYR A 2 2.943 -6.056 -5.079 1.00 0.00 C ATOM 19 CE1 TYR A 2 0.914 -6.431 -3.248 1.00 0.00 C ATOM 20 CE2 TYR A 2 2.255 -7.253 -5.052 1.00 0.00 C ATOM 21 CZ TYR A 2 1.241 -7.436 -4.134 1.00 0.00 C ATOM 22 OH TYR A 2 0.554 -8.628 -4.103 1.00 0.00 O ATOM 0 H TYR A 2 2.916 -1.341 -3.536 1.00 0.00 H new ATOM 0 HA TYR A 2 3.306 -3.833 -2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.803 -2.984 -4.787 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.320 -3.861 -4.778 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.348 -4.451 -2.588 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.737 -5.917 -5.798 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.120 -6.577 -2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.509 -8.041 -5.745 1.00 0.00 H new ATOM 0 HH TYR A 2 0.908 -9.227 -4.793 1.00 0.00 H new ATOM 32 N PRO A 3 5.848 -4.199 -2.352 1.00 0.00 N ATOM 33 CA PRO A 3 7.297 -4.269 -2.141 1.00 0.00 C ATOM 34 C PRO A 3 8.082 -4.061 -3.432 1.00 0.00 C ATOM 35 O PRO A 3 8.524 -5.021 -4.062 1.00 0.00 O ATOM 36 CB PRO A 3 7.511 -5.687 -1.608 1.00 0.00 C ATOM 37 CG PRO A 3 6.358 -6.469 -2.138 1.00 0.00 C ATOM 38 CD PRO A 3 5.200 -5.512 -2.193 1.00 0.00 C ATOM 0 HA PRO A 3 7.648 -3.488 -1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.460 -6.100 -1.950 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.532 -5.701 -0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.580 -6.870 -3.127 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.132 -7.318 -1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.534 -5.735 -3.027 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.599 -5.556 -1.285 1.00 0.00 H new ATOM 46 N GLY A 4 8.252 -2.801 -3.820 1.00 0.00 N ATOM 47 CA GLY A 4 8.983 -2.491 -5.034 1.00 0.00 C ATOM 48 C GLY A 4 8.299 -1.425 -5.868 1.00 0.00 C ATOM 49 O GLY A 4 8.772 -1.076 -6.949 1.00 0.00 O ATOM 0 H GLY A 4 7.896 -1.989 -3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.987 -2.156 -4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.094 -3.398 -5.629 1.00 0.00 H new ATOM 53 N GLN A 5 7.183 -0.909 -5.364 1.00 0.00 N ATOM 54 CA GLN A 5 6.431 0.121 -6.072 1.00 0.00 C ATOM 55 C GLN A 5 7.122 1.476 -5.955 1.00 0.00 C ATOM 56 O GLN A 5 7.877 1.736 -5.018 1.00 0.00 O ATOM 57 CB GLN A 5 5.007 0.213 -5.521 1.00 0.00 C ATOM 58 CG GLN A 5 4.208 -1.070 -5.683 1.00 0.00 C ATOM 59 CD GLN A 5 2.711 -0.834 -5.646 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.200 -0.156 -4.754 1.00 0.00 O ATOM 61 NE2 GLN A 5 1.999 -1.395 -6.616 1.00 0.00 N ATOM 0 H GLN A 5 6.780 -1.187 -4.469 1.00 0.00 H new ATOM 0 HA GLN A 5 6.388 -0.156 -7.125 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.052 0.472 -4.463 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.483 1.024 -6.026 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.474 -1.542 -6.629 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.482 -1.767 -4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.464 -1.949 -7.335 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.987 -1.272 -6.642 1.00 0.00 H new ATOM 70 N PRO A 6 6.861 2.360 -6.929 1.00 0.00 N ATOM 71 CA PRO A 6 7.448 3.703 -6.958 1.00 0.00 C ATOM 72 C PRO A 6 6.893 4.602 -5.859 1.00 0.00 C ATOM 73 O PRO A 6 5.694 4.876 -5.814 1.00 0.00 O ATOM 74 CB PRO A 6 7.048 4.235 -8.337 1.00 0.00 C ATOM 75 CG PRO A 6 5.813 3.481 -8.690 1.00 0.00 C ATOM 76 CD PRO A 6 5.971 2.117 -8.077 1.00 0.00 C ATOM 0 HA PRO A 6 8.525 3.681 -6.790 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.862 5.309 -8.308 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.837 4.068 -9.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.926 3.982 -8.303 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.694 3.411 -9.771 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.012 1.704 -7.762 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.407 1.408 -8.781 1.00 0.00 H new ATOM 84 N GLY A 7 7.773 5.058 -4.973 1.00 0.00 N ATOM 85 CA GLY A 7 7.352 5.922 -3.885 1.00 0.00 C ATOM 86 C GLY A 7 7.253 5.185 -2.564 1.00 0.00 C ATOM 87 O GLY A 7 6.851 5.760 -1.553 1.00 0.00 O ATOM 0 H GLY A 7 8.770 4.845 -4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.058 6.746 -3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.383 6.360 -4.127 1.00 0.00 H new ATOM 91 N CYS A 8 7.619 3.907 -2.573 1.00 0.00 N ATOM 92 CA CYS A 8 7.567 3.089 -1.367 1.00 0.00 C ATOM 93 C CYS A 8 8.851 2.279 -1.205 1.00 0.00 C ATOM 94 O CYS A 8 9.548 1.999 -2.179 1.00 0.00 O ATOM 95 CB CYS A 8 6.361 2.149 -1.414 1.00 0.00 C ATOM 96 SG CYS A 8 5.780 1.603 0.223 1.00 0.00 S ATOM 0 H CYS A 8 7.955 3.416 -3.402 1.00 0.00 H new ATOM 0 HA CYS A 8 7.466 3.755 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.542 2.651 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.620 1.272 -2.007 1.00 0.00 H new ATOM 101 N GLY A 9 9.155 1.905 0.034 1.00 0.00 N ATOM 102 CA GLY A 9 10.353 1.131 0.302 1.00 0.00 C ATOM 103 C GLY A 9 10.376 0.567 1.709 1.00 0.00 C ATOM 104 O GLY A 9 9.425 0.742 2.472 1.00 0.00 O ATOM 0 H GLY A 9 8.593 2.124 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.421 0.313 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.230 1.761 0.152 1.00 0.00 H new ATOM 108 N HIS A 10 11.464 -0.115 2.054 1.00 0.00 N ATOM 109 CA HIS A 10 11.607 -0.708 3.379 1.00 0.00 C ATOM 110 C HIS A 10 11.755 0.373 4.445 1.00 0.00 C ATOM 111 O HIS A 10 12.675 1.190 4.393 1.00 0.00 O ATOM 112 CB HIS A 10 12.815 -1.644 3.414 1.00 0.00 C ATOM 113 CG HIS A 10 14.029 -1.082 2.741 1.00 0.00 C ATOM 114 ND1 HIS A 10 14.324 -1.303 1.413 1.00 0.00 N ATOM 115 CD2 HIS A 10 15.025 -0.301 3.221 1.00 0.00 C ATOM 116 CE1 HIS A 10 15.449 -0.684 1.105 1.00 0.00 C ATOM 117 NE2 HIS A 10 15.895 -0.068 2.185 1.00 0.00 N ATOM 0 H HIS A 10 12.259 -0.271 1.434 1.00 0.00 H new ATOM 0 HA HIS A 10 10.705 -1.282 3.592 1.00 0.00 H new ATOM 0 HB2 HIS A 10 13.058 -1.871 4.452 1.00 0.00 H new ATOM 0 HB3 HIS A 10 12.548 -2.586 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 10 15.118 0.070 4.231 1.00 0.00 H new ATOM 0 HE1 HIS A 10 15.924 -0.682 0.135 1.00 0.00 H new ATOM 0 HE2 HIS A 10 16.747 0.490 2.240 1.00 0.00 H new ATOM 125 N CYS A 11 10.843 0.372 5.412 1.00 0.00 N ATOM 126 CA CYS A 11 10.870 1.353 6.490 1.00 0.00 C ATOM 127 C CYS A 11 12.127 1.192 7.340 1.00 0.00 C ATOM 128 O CYS A 11 12.819 0.177 7.258 1.00 0.00 O ATOM 129 CB CYS A 11 9.626 1.210 7.369 1.00 0.00 C ATOM 130 SG CYS A 11 9.609 -0.294 8.396 1.00 0.00 S ATOM 0 H CYS A 11 10.076 -0.298 5.471 1.00 0.00 H new ATOM 0 HA CYS A 11 10.879 2.347 6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.552 2.082 8.019 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.742 1.212 6.732 1.00 0.00 H new ATOM 135 N SER A 12 12.417 2.200 8.156 1.00 0.00 N ATOM 136 CA SER A 12 13.592 2.173 9.018 1.00 0.00 C ATOM 137 C SER A 12 13.388 3.059 10.243 1.00 0.00 C ATOM 138 O SER A 12 12.681 4.065 10.184 1.00 0.00 O ATOM 139 CB SER A 12 14.830 2.631 8.244 1.00 0.00 C ATOM 140 OG SER A 12 15.832 3.111 9.123 1.00 0.00 O ATOM 0 H SER A 12 11.854 3.046 8.238 1.00 0.00 H new ATOM 0 HA SER A 12 13.741 1.147 9.354 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.224 1.801 7.657 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.553 3.416 7.540 1.00 0.00 H new ATOM 0 HG SER A 12 16.613 3.396 8.604 1.00 0.00 H new ATOM 146 N ARG A 13 14.013 2.678 11.353 1.00 0.00 N ATOM 147 CA ARG A 13 13.899 3.436 12.593 1.00 0.00 C ATOM 148 C ARG A 13 13.954 4.936 12.319 1.00 0.00 C ATOM 149 O ARG A 13 14.645 5.402 11.413 1.00 0.00 O ATOM 150 CB ARG A 13 15.016 3.042 13.560 1.00 0.00 C ATOM 151 CG ARG A 13 14.976 1.580 13.974 1.00 0.00 C ATOM 152 CD ARG A 13 15.069 1.425 15.484 1.00 0.00 C ATOM 153 NE ARG A 13 14.612 0.112 15.929 1.00 0.00 N ATOM 154 CZ ARG A 13 14.973 -0.441 17.082 1.00 0.00 C ATOM 155 NH1 ARG A 13 15.792 0.204 17.902 1.00 0.00 N ATOM 156 NH2 ARG A 13 14.515 -1.640 17.417 1.00 0.00 N ATOM 0 H ARG A 13 14.603 1.849 11.418 1.00 0.00 H new ATOM 0 HA ARG A 13 12.936 3.202 13.046 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.979 3.253 13.095 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.950 3.665 14.452 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.052 1.125 13.617 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.799 1.044 13.501 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.101 1.576 15.801 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.471 2.199 15.965 1.00 0.00 H new ATOM 0 HE ARG A 13 13.981 -0.410 15.321 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.146 1.126 17.648 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.068 -0.222 18.787 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.885 -2.139 16.789 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.793 -2.063 18.302 1.00 0.00 H new ATOM 170 N PRO A 14 13.209 5.712 13.121 1.00 0.00 N ATOM 171 CA PRO A 14 12.383 5.168 14.203 1.00 0.00 C ATOM 172 C PRO A 14 11.182 4.387 13.679 1.00 0.00 C ATOM 173 O PRO A 14 10.259 4.073 14.429 1.00 0.00 O ATOM 174 CB PRO A 14 11.920 6.417 14.958 1.00 0.00 C ATOM 175 CG PRO A 14 11.968 7.510 13.946 1.00 0.00 C ATOM 176 CD PRO A 14 13.115 7.179 13.032 1.00 0.00 C ATOM 0 HA PRO A 14 12.935 4.460 14.821 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.913 6.289 15.355 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.572 6.632 15.805 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.032 7.569 13.391 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.117 8.478 14.424 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.923 7.508 12.011 1.00 0.00 H new ATOM 0 HD3 PRO A 14 14.038 7.661 13.354 1.00 0.00 H new ATOM 184 N ASN A 15 11.202 4.076 12.387 1.00 0.00 N ATOM 185 CA ASN A 15 10.115 3.331 11.764 1.00 0.00 C ATOM 186 C ASN A 15 10.300 1.830 11.962 1.00 0.00 C ATOM 187 O ASN A 15 11.425 1.329 11.979 1.00 0.00 O ATOM 188 CB ASN A 15 10.039 3.654 10.270 1.00 0.00 C ATOM 189 CG ASN A 15 10.372 5.104 9.974 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.142 5.986 10.801 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.916 5.355 8.789 1.00 0.00 N ATOM 0 H ASN A 15 11.959 4.328 11.752 1.00 0.00 H new ATOM 0 HA ASN A 15 9.182 3.630 12.242 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.728 3.008 9.726 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.037 3.432 9.904 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.161 6.311 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.089 4.591 8.135 1.00 0.00 H new ATOM 198 N TYR A 16 9.189 1.117 12.111 1.00 0.00 N ATOM 199 CA TYR A 16 9.228 -0.327 12.310 1.00 0.00 C ATOM 200 C TYR A 16 8.064 -1.007 11.596 1.00 0.00 C ATOM 201 O TYR A 16 7.273 -0.356 10.913 1.00 0.00 O ATOM 202 CB TYR A 16 9.189 -0.658 13.803 1.00 0.00 C ATOM 203 CG TYR A 16 7.865 -0.338 14.459 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.525 0.970 14.781 1.00 0.00 C ATOM 205 CD2 TYR A 16 6.955 -1.344 14.760 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.317 1.267 15.381 1.00 0.00 C ATOM 207 CE2 TYR A 16 5.744 -1.056 15.359 1.00 0.00 C ATOM 208 CZ TYR A 16 5.430 0.251 15.668 1.00 0.00 C ATOM 209 OH TYR A 16 4.225 0.541 16.266 1.00 0.00 O ATOM 0 H TYR A 16 8.250 1.516 12.098 1.00 0.00 H new ATOM 0 HA TYR A 16 10.159 -0.702 11.886 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.405 -1.718 13.937 1.00 0.00 H new ATOM 0 HB3 TYR A 16 9.979 -0.105 14.310 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.217 1.768 14.558 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.199 -2.369 14.522 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.068 2.290 15.624 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.047 -1.850 15.584 1.00 0.00 H new ATOM 0 HH TYR A 16 3.718 -0.287 16.398 1.00 0.00 H new ATOM 219 N CYS A 17 7.966 -2.322 11.759 1.00 0.00 N ATOM 220 CA CYS A 17 6.899 -3.093 11.131 1.00 0.00 C ATOM 221 C CYS A 17 5.656 -3.121 12.015 1.00 0.00 C ATOM 222 O CYS A 17 5.748 -3.310 13.227 1.00 0.00 O ATOM 223 CB CYS A 17 7.371 -4.521 10.851 1.00 0.00 C ATOM 224 SG CYS A 17 8.023 -4.773 9.169 1.00 0.00 S ATOM 0 H CYS A 17 8.612 -2.876 12.321 1.00 0.00 H new ATOM 0 HA CYS A 17 6.642 -2.610 10.188 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.145 -4.784 11.572 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.538 -5.206 11.013 1.00 0.00 H new ATOM 229 N GLU A 18 4.494 -2.932 11.397 1.00 0.00 N ATOM 230 CA GLU A 18 3.232 -2.934 12.128 1.00 0.00 C ATOM 231 C GLU A 18 2.110 -3.520 11.275 1.00 0.00 C ATOM 232 O GLU A 18 1.580 -2.856 10.386 1.00 0.00 O ATOM 233 CB GLU A 18 2.866 -1.514 12.565 1.00 0.00 C ATOM 234 CG GLU A 18 1.825 -1.466 13.671 1.00 0.00 C ATOM 235 CD GLU A 18 1.854 -2.699 14.553 1.00 0.00 C ATOM 236 OE1 GLU A 18 2.591 -2.689 15.562 1.00 0.00 O ATOM 237 OE2 GLU A 18 1.141 -3.674 14.236 1.00 0.00 O ATOM 0 H GLU A 18 4.400 -2.776 10.393 1.00 0.00 H new ATOM 0 HA GLU A 18 3.357 -3.558 13.013 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.768 -1.004 12.904 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.493 -0.962 11.702 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.993 -0.581 14.285 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.834 -1.364 13.228 1.00 0.00 H new ATOM 244 N GLY A 19 1.754 -4.771 11.553 1.00 0.00 N ATOM 245 CA GLY A 19 0.699 -5.426 10.803 1.00 0.00 C ATOM 246 C GLY A 19 -0.665 -5.239 11.437 1.00 0.00 C ATOM 247 O GLY A 19 -1.648 -5.834 10.996 1.00 0.00 O ATOM 0 H GLY A 19 2.178 -5.342 12.284 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.681 -5.032 9.787 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.918 -6.491 10.728 1.00 0.00 H new ATOM 251 N ALA A 20 -0.725 -4.413 12.476 1.00 0.00 N ATOM 252 CA ALA A 20 -1.978 -4.149 13.172 1.00 0.00 C ATOM 253 C ALA A 20 -2.181 -2.654 13.390 1.00 0.00 C ATOM 254 O ALA A 20 -2.968 -2.016 12.690 1.00 0.00 O ATOM 255 CB ALA A 20 -2.009 -4.888 14.502 1.00 0.00 C ATOM 0 H ALA A 20 0.080 -3.915 12.855 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.795 -4.512 12.548 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.951 -4.682 15.011 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.920 -5.960 14.325 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.179 -4.553 15.124 1.00 0.00 H new ATOM 261 N ARG A 21 -1.467 -2.100 14.365 1.00 0.00 N ATOM 262 CA ARG A 21 -1.571 -0.680 14.676 1.00 0.00 C ATOM 263 C ARG A 21 -0.327 -0.193 15.413 1.00 0.00 C ATOM 264 O ARG A 21 0.256 -0.920 16.217 1.00 0.00 O ATOM 265 CB ARG A 21 -2.817 -0.411 15.522 1.00 0.00 C ATOM 266 CG ARG A 21 -3.781 0.579 14.890 1.00 0.00 C ATOM 267 CD ARG A 21 -5.215 0.076 14.950 1.00 0.00 C ATOM 268 NE ARG A 21 -5.886 0.480 16.182 1.00 0.00 N ATOM 269 CZ ARG A 21 -7.157 0.204 16.452 1.00 0.00 C ATOM 270 NH1 ARG A 21 -7.890 -0.474 15.580 1.00 0.00 N ATOM 271 NH2 ARG A 21 -7.696 0.605 17.596 1.00 0.00 N ATOM 0 H ARG A 21 -0.810 -2.613 14.953 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.654 -0.133 13.737 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.338 -1.352 15.695 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.509 -0.033 16.497 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.709 1.538 15.404 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.498 0.752 13.852 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.769 0.459 14.093 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.221 -1.011 14.874 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.349 1.003 16.874 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.478 -0.785 14.700 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.866 -0.685 15.789 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.134 1.126 18.269 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.672 0.392 17.802 1.00 0.00 H new ATOM 285 N CYS A 22 0.074 1.043 15.134 1.00 0.00 N ATOM 286 CA CYS A 22 1.248 1.628 15.769 1.00 0.00 C ATOM 287 C CYS A 22 1.029 1.794 17.270 1.00 0.00 C ATOM 288 O CYS A 22 -0.107 1.829 17.741 1.00 0.00 O ATOM 289 CB CYS A 22 1.573 2.984 15.137 1.00 0.00 C ATOM 290 SG CYS A 22 1.619 2.963 13.316 1.00 0.00 S ATOM 0 H CYS A 22 -0.398 1.659 14.472 1.00 0.00 H new ATOM 0 HA CYS A 22 2.089 0.951 15.615 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.830 3.712 15.463 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.539 3.325 15.510 1.00 0.00 H new ATOM 295 N GLU A 23 2.126 1.895 18.015 1.00 0.00 N ATOM 296 CA GLU A 23 2.054 2.056 19.462 1.00 0.00 C ATOM 297 C GLU A 23 1.655 3.482 19.831 1.00 0.00 C ATOM 298 O GLU A 23 1.587 4.361 18.972 1.00 0.00 O ATOM 299 CB GLU A 23 3.398 1.708 20.104 1.00 0.00 C ATOM 300 CG GLU A 23 4.012 0.424 19.572 1.00 0.00 C ATOM 301 CD GLU A 23 4.095 -0.664 20.625 1.00 0.00 C ATOM 302 OE1 GLU A 23 4.833 -1.647 20.405 1.00 0.00 O ATOM 303 OE2 GLU A 23 3.423 -0.532 21.669 1.00 0.00 O ATOM 0 H GLU A 23 3.074 1.868 17.640 1.00 0.00 H new ATOM 0 HA GLU A 23 1.292 1.374 19.840 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.094 2.530 19.938 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.264 1.617 21.182 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.421 0.065 18.730 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.012 0.634 19.193 1.00 0.00 H new ATOM 310 N SER A 24 1.393 3.703 21.116 1.00 0.00 N ATOM 311 CA SER A 24 0.998 5.021 21.599 1.00 0.00 C ATOM 312 C SER A 24 2.177 5.988 21.567 1.00 0.00 C ATOM 313 O SER A 24 2.348 6.806 22.470 1.00 0.00 O ATOM 314 CB SER A 24 0.445 4.920 23.022 1.00 0.00 C ATOM 315 OG SER A 24 -0.972 4.937 23.021 1.00 0.00 O ATOM 0 H SER A 24 1.447 2.987 21.840 1.00 0.00 H new ATOM 0 HA SER A 24 0.219 5.404 20.940 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.800 4.002 23.489 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.821 5.749 23.621 1.00 0.00 H new ATOM 0 HG SER A 24 -1.301 4.870 23.942 1.00 0.00 H new ATOM 321 N GLY A 25 2.989 5.888 20.518 1.00 0.00 N ATOM 322 CA GLY A 25 4.142 6.759 20.387 1.00 0.00 C ATOM 323 C GLY A 25 4.678 6.801 18.970 1.00 0.00 C ATOM 324 O GLY A 25 5.761 7.331 18.723 1.00 0.00 O ATOM 0 H GLY A 25 2.868 5.219 19.757 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.869 7.767 20.699 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.929 6.419 21.060 1.00 0.00 H new ATOM 328 N PHE A 26 3.919 6.239 18.035 1.00 0.00 N ATOM 329 CA PHE A 26 4.325 6.212 16.634 1.00 0.00 C ATOM 330 C PHE A 26 3.166 6.605 15.724 1.00 0.00 C ATOM 331 O PHE A 26 2.058 6.875 16.191 1.00 0.00 O ATOM 332 CB PHE A 26 4.835 4.820 16.256 1.00 0.00 C ATOM 333 CG PHE A 26 6.069 4.409 17.008 1.00 0.00 C ATOM 334 CD1 PHE A 26 6.043 4.273 18.387 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.255 4.159 16.336 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.176 3.895 19.082 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.391 3.780 17.026 1.00 0.00 C ATOM 338 CZ PHE A 26 8.352 3.649 18.400 1.00 0.00 C ATOM 0 H PHE A 26 3.019 5.796 18.222 1.00 0.00 H new ATOM 0 HA PHE A 26 5.130 6.935 16.501 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.047 4.090 16.441 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.046 4.797 15.187 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.126 4.465 18.925 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.292 4.261 15.262 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.142 3.792 20.157 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.309 3.586 16.491 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.239 3.355 18.941 1.00 0.00 H new ATOM 348 N HIS A 27 3.428 6.637 14.421 1.00 0.00 N ATOM 349 CA HIS A 27 2.407 6.998 13.444 1.00 0.00 C ATOM 350 C HIS A 27 2.476 6.084 12.224 1.00 0.00 C ATOM 351 O HIS A 27 3.543 5.894 11.639 1.00 0.00 O ATOM 352 CB HIS A 27 2.575 8.455 13.014 1.00 0.00 C ATOM 353 CG HIS A 27 4.002 8.907 12.971 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.934 8.803 11.995 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 4.620 9.551 14.023 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 6.086 9.381 12.470 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 5.870 9.825 13.695 1.00 0.00 N flip ATOM 0 H HIS A 27 4.339 6.417 14.017 1.00 0.00 H new ATOM 0 HA HIS A 27 1.431 6.876 13.913 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.131 8.587 12.027 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.021 9.094 13.701 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.805 8.375 11.078 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.155 9.793 14.967 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.018 9.460 11.929 1.00 0.00 H new ATOM 365 N ASP A 28 1.333 5.522 11.846 1.00 0.00 N ATOM 366 CA ASP A 28 1.264 4.629 10.696 1.00 0.00 C ATOM 367 C ASP A 28 1.757 5.330 9.433 1.00 0.00 C ATOM 368 O ASP A 28 1.148 6.293 8.967 1.00 0.00 O ATOM 369 CB ASP A 28 -0.169 4.134 10.493 1.00 0.00 C ATOM 370 CG ASP A 28 -0.389 3.549 9.112 1.00 0.00 C ATOM 371 OD1 ASP A 28 -1.498 3.721 8.564 1.00 0.00 O ATOM 372 OD2 ASP A 28 0.548 2.918 8.579 1.00 0.00 O ATOM 0 H ASP A 28 0.442 5.669 12.320 1.00 0.00 H new ATOM 0 HA ASP A 28 1.911 3.774 10.892 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.400 3.379 11.245 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.862 4.961 10.649 1.00 0.00 H new ATOM 377 N CYS A 29 2.864 4.840 8.885 1.00 0.00 N ATOM 378 CA CYS A 29 3.440 5.419 7.677 1.00 0.00 C ATOM 379 C CYS A 29 3.476 4.395 6.546 1.00 0.00 C ATOM 380 O CYS A 29 4.274 4.509 5.617 1.00 0.00 O ATOM 381 CB CYS A 29 4.853 5.935 7.958 1.00 0.00 C ATOM 382 SG CYS A 29 5.896 4.772 8.895 1.00 0.00 S ATOM 0 H CYS A 29 3.380 4.043 9.258 1.00 0.00 H new ATOM 0 HA CYS A 29 2.810 6.253 7.368 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.341 6.161 7.010 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.783 6.871 8.512 1.00 0.00 H new ATOM 387 N GLY A 30 2.605 3.395 6.633 1.00 0.00 N ATOM 388 CA GLY A 30 2.554 2.365 5.612 1.00 0.00 C ATOM 389 C GLY A 30 2.384 2.939 4.219 1.00 0.00 C ATOM 390 O GLY A 30 2.546 2.231 3.225 1.00 0.00 O ATOM 0 H GLY A 30 1.934 3.280 7.392 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.470 1.775 5.649 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.728 1.686 5.826 1.00 0.00 H new ATOM 394 N SER A 31 2.055 4.224 4.146 1.00 0.00 N ATOM 395 CA SER A 31 1.858 4.891 2.864 1.00 0.00 C ATOM 396 C SER A 31 2.968 4.525 1.885 1.00 0.00 C ATOM 397 O SER A 31 2.742 3.799 0.916 1.00 0.00 O ATOM 398 CB SER A 31 1.812 6.408 3.057 1.00 0.00 C ATOM 399 OG SER A 31 0.670 6.968 2.433 1.00 0.00 O ATOM 0 H SER A 31 1.919 4.825 4.959 1.00 0.00 H new ATOM 0 HA SER A 31 0.907 4.555 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.800 6.642 4.122 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.714 6.858 2.642 1.00 0.00 H new ATOM 0 HG SER A 31 0.664 7.938 2.573 1.00 0.00 H new ATOM 405 N ASP A 32 4.168 5.032 2.144 1.00 0.00 N ATOM 406 CA ASP A 32 5.316 4.758 1.286 1.00 0.00 C ATOM 407 C ASP A 32 6.306 3.830 1.984 1.00 0.00 C ATOM 408 O ASP A 32 7.513 3.905 1.750 1.00 0.00 O ATOM 409 CB ASP A 32 6.010 6.063 0.895 1.00 0.00 C ATOM 410 CG ASP A 32 5.987 7.089 2.011 1.00 0.00 C ATOM 411 OD1 ASP A 32 6.329 6.727 3.157 1.00 0.00 O ATOM 412 OD2 ASP A 32 5.629 8.253 1.739 1.00 0.00 O ATOM 0 H ASP A 32 4.372 5.635 2.941 1.00 0.00 H new ATOM 0 HA ASP A 32 4.955 4.263 0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.044 5.853 0.620 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.524 6.479 0.013 1.00 0.00 H new ATOM 417 N HIS A 33 5.788 2.957 2.842 1.00 0.00 N ATOM 418 CA HIS A 33 6.627 2.015 3.574 1.00 0.00 C ATOM 419 C HIS A 33 5.880 0.710 3.833 1.00 0.00 C ATOM 420 O HIS A 33 4.828 0.703 4.473 1.00 0.00 O ATOM 421 CB HIS A 33 7.082 2.628 4.899 1.00 0.00 C ATOM 422 CG HIS A 33 7.773 3.948 4.742 1.00 0.00 C ATOM 423 ND1 HIS A 33 8.855 4.299 4.009 1.00 0.00 N flip ATOM 424 CD2 HIS A 33 7.360 5.094 5.388 1.00 0.00 C flip ATOM 425 CE1 HIS A 33 9.073 5.638 4.222 1.00 0.00 C flip ATOM 426 NE2 HIS A 33 8.157 6.094 5.058 1.00 0.00 N flip ATOM 0 H HIS A 33 4.792 2.882 3.047 1.00 0.00 H new ATOM 0 HA HIS A 33 7.503 1.796 2.964 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.215 2.756 5.547 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.755 1.932 5.400 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.517 5.163 6.059 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.865 6.223 3.778 1.00 0.00 H new ATOM 0 HE2 HIS A 33 8.079 7.055 5.392 1.00 0.00 H new ATOM 434 N TRP A 34 6.430 -0.390 3.333 1.00 0.00 N ATOM 435 CA TRP A 34 5.814 -1.700 3.510 1.00 0.00 C ATOM 436 C TRP A 34 6.731 -2.631 4.297 1.00 0.00 C ATOM 437 O TRP A 34 7.901 -2.320 4.523 1.00 0.00 O ATOM 438 CB TRP A 34 5.484 -2.319 2.151 1.00 0.00 C ATOM 439 CG TRP A 34 6.441 -1.921 1.068 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.150 -1.212 -0.062 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.842 -2.210 1.014 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.286 -1.043 -0.816 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.337 -1.646 -0.178 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.726 -2.890 1.856 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.677 -1.742 -0.546 1.00 0.00 C ATOM 446 CZ3 TRP A 34 10.055 -2.985 1.489 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.520 -2.413 0.298 1.00 0.00 C ATOM 0 H TRP A 34 7.301 -0.401 2.802 1.00 0.00 H new ATOM 0 HA TRP A 34 4.891 -1.567 4.074 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.484 -3.405 2.245 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.475 -2.024 1.861 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.171 -0.839 -0.324 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.338 -0.549 -1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.377 -3.333 2.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.038 -1.303 -1.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.747 -3.509 2.132 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.565 -2.503 0.040 1.00 0.00 H new ATOM 458 N CYS A 35 6.194 -3.773 4.711 1.00 0.00 N ATOM 459 CA CYS A 35 6.963 -4.749 5.473 1.00 0.00 C ATOM 460 C CYS A 35 7.323 -5.953 4.608 1.00 0.00 C ATOM 461 O CYS A 35 6.827 -6.098 3.490 1.00 0.00 O ATOM 462 CB CYS A 35 6.173 -5.207 6.700 1.00 0.00 C ATOM 463 SG CYS A 35 6.306 -4.087 8.131 1.00 0.00 S ATOM 0 H CYS A 35 5.228 -4.046 4.531 1.00 0.00 H new ATOM 0 HA CYS A 35 7.886 -4.271 5.801 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.123 -5.306 6.426 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.521 -6.197 6.994 1.00 0.00 H new ATOM 468 N ASP A 36 8.188 -6.814 5.132 1.00 0.00 N ATOM 469 CA ASP A 36 8.614 -8.007 4.409 1.00 0.00 C ATOM 470 C ASP A 36 7.418 -8.720 3.785 1.00 0.00 C ATOM 471 O ASP A 36 7.495 -9.217 2.662 1.00 0.00 O ATOM 472 CB ASP A 36 9.359 -8.959 5.346 1.00 0.00 C ATOM 473 CG ASP A 36 10.843 -8.656 5.419 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.561 -8.972 4.447 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.285 -8.102 6.446 1.00 0.00 O ATOM 0 H ASP A 36 8.608 -6.708 6.055 1.00 0.00 H new ATOM 0 HA ASP A 36 9.287 -7.696 3.610 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.928 -8.892 6.345 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.217 -9.985 5.005 1.00 0.00 H new ATOM 480 N ALA A 37 6.313 -8.767 4.523 1.00 0.00 N ATOM 481 CA ALA A 37 5.101 -9.418 4.042 1.00 0.00 C ATOM 482 C ALA A 37 4.169 -8.416 3.369 1.00 0.00 C ATOM 483 O ALA A 37 3.746 -7.438 3.984 1.00 0.00 O ATOM 484 CB ALA A 37 4.387 -10.118 5.189 1.00 0.00 C ATOM 0 H ALA A 37 6.233 -8.362 5.456 1.00 0.00 H new ATOM 0 HA ALA A 37 5.389 -10.162 3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.484 -10.600 4.815 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.046 -10.870 5.623 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.119 -9.386 5.951 1.00 0.00 H new ATOM 490 N SER A 38 3.855 -8.666 2.102 1.00 0.00 N ATOM 491 CA SER A 38 2.977 -7.783 1.343 1.00 0.00 C ATOM 492 C SER A 38 1.620 -7.647 2.028 1.00 0.00 C ATOM 493 O SER A 38 0.642 -8.274 1.624 1.00 0.00 O ATOM 494 CB SER A 38 2.791 -8.312 -0.080 1.00 0.00 C ATOM 495 OG SER A 38 3.993 -8.879 -0.574 1.00 0.00 O ATOM 0 H SER A 38 4.196 -9.473 1.579 1.00 0.00 H new ATOM 0 HA SER A 38 3.443 -6.799 1.299 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.000 -9.061 -0.092 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.472 -7.501 -0.734 1.00 0.00 H new ATOM 0 HG SER A 38 3.848 -9.211 -1.484 1.00 0.00 H new ATOM 501 N GLY A 39 1.570 -6.821 3.070 1.00 0.00 N ATOM 502 CA GLY A 39 0.330 -6.617 3.795 1.00 0.00 C ATOM 503 C GLY A 39 0.536 -5.865 5.095 1.00 0.00 C ATOM 504 O GLY A 39 -0.395 -5.255 5.621 1.00 0.00 O ATOM 0 H GLY A 39 2.366 -6.290 3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.368 -6.065 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.127 -7.584 4.006 1.00 0.00 H new ATOM 508 N ASP A 40 1.757 -5.909 5.615 1.00 0.00 N ATOM 509 CA ASP A 40 2.083 -5.227 6.862 1.00 0.00 C ATOM 510 C ASP A 40 2.531 -3.793 6.597 1.00 0.00 C ATOM 511 O ASP A 40 3.382 -3.547 5.742 1.00 0.00 O ATOM 512 CB ASP A 40 3.178 -5.986 7.613 1.00 0.00 C ATOM 513 CG ASP A 40 2.615 -6.995 8.594 1.00 0.00 C ATOM 514 OD1 ASP A 40 3.293 -7.285 9.602 1.00 0.00 O ATOM 515 OD2 ASP A 40 1.496 -7.494 8.355 1.00 0.00 O ATOM 0 H ASP A 40 2.538 -6.410 5.192 1.00 0.00 H new ATOM 0 HA ASP A 40 1.184 -5.200 7.477 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.818 -6.500 6.895 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.807 -5.275 8.149 1.00 0.00 H new ATOM 520 N ARG A 41 1.951 -2.851 7.334 1.00 0.00 N ATOM 521 CA ARG A 41 2.289 -1.442 7.176 1.00 0.00 C ATOM 522 C ARG A 41 3.367 -1.027 8.172 1.00 0.00 C ATOM 523 O ARG A 41 3.261 -1.298 9.368 1.00 0.00 O ATOM 524 CB ARG A 41 1.044 -0.573 7.364 1.00 0.00 C ATOM 525 CG ARG A 41 -0.106 -1.296 8.045 1.00 0.00 C ATOM 526 CD ARG A 41 -1.201 -0.329 8.467 1.00 0.00 C ATOM 527 NE ARG A 41 -2.249 -0.212 7.457 1.00 0.00 N ATOM 528 CZ ARG A 41 -2.170 0.597 6.407 1.00 0.00 C ATOM 529 NH1 ARG A 41 -1.098 1.357 6.230 1.00 0.00 N ATOM 530 NH2 ARG A 41 -3.165 0.647 5.530 1.00 0.00 N ATOM 0 H ARG A 41 1.245 -3.038 8.046 1.00 0.00 H new ATOM 0 HA ARG A 41 2.676 -1.298 6.167 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.310 0.305 7.953 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.711 -0.215 6.390 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.520 -2.043 7.367 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.266 -1.830 8.919 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.639 -0.666 9.406 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.765 0.653 8.652 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.088 -0.783 7.564 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.331 1.321 6.901 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.040 1.977 5.422 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.991 0.064 5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.103 1.269 4.724 1.00 0.00 H new ATOM 544 N CYS A 42 4.406 -0.367 7.671 1.00 0.00 N ATOM 545 CA CYS A 42 5.505 0.086 8.515 1.00 0.00 C ATOM 546 C CYS A 42 5.139 1.379 9.238 1.00 0.00 C ATOM 547 O CYS A 42 4.643 2.326 8.626 1.00 0.00 O ATOM 548 CB CYS A 42 6.767 0.297 7.676 1.00 0.00 C ATOM 549 SG CYS A 42 7.852 -1.164 7.584 1.00 0.00 S ATOM 0 H CYS A 42 4.510 -0.134 6.683 1.00 0.00 H new ATOM 0 HA CYS A 42 5.698 -0.684 9.261 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.475 0.584 6.666 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.332 1.130 8.093 1.00 0.00 H new ATOM 554 N CYS A 43 5.388 1.412 10.543 1.00 0.00 N ATOM 555 CA CYS A 43 5.085 2.587 11.350 1.00 0.00 C ATOM 556 C CYS A 43 6.321 3.467 11.514 1.00 0.00 C ATOM 557 O CYS A 43 7.448 3.018 11.308 1.00 0.00 O ATOM 558 CB CYS A 43 4.559 2.167 12.724 1.00 0.00 C ATOM 559 SG CYS A 43 2.855 1.524 12.702 1.00 0.00 S ATOM 0 H CYS A 43 5.799 0.638 11.064 1.00 0.00 H new ATOM 0 HA CYS A 43 4.316 3.162 10.835 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.219 1.404 13.136 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.604 3.024 13.396 1.00 0.00 H new ATOM 564 N CYS A 44 6.100 4.724 11.886 1.00 0.00 N ATOM 565 CA CYS A 44 7.194 5.668 12.078 1.00 0.00 C ATOM 566 C CYS A 44 6.987 6.490 13.347 1.00 0.00 C ATOM 567 O CYS A 44 5.917 7.057 13.564 1.00 0.00 O ATOM 568 CB CYS A 44 7.311 6.598 10.869 1.00 0.00 C ATOM 569 SG CYS A 44 7.598 5.734 9.291 1.00 0.00 S ATOM 0 H CYS A 44 5.173 5.112 12.060 1.00 0.00 H new ATOM 0 HA CYS A 44 8.118 5.099 12.181 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.397 7.187 10.787 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.128 7.299 11.041 1.00 0.00 H new ATOM 574 N ALA A 45 8.019 6.548 14.182 1.00 0.00 N ATOM 575 CA ALA A 45 7.952 7.302 15.428 1.00 0.00 C ATOM 576 C ALA A 45 8.150 8.793 15.180 1.00 0.00 C ATOM 577 O ALA A 45 8.018 9.608 16.094 1.00 0.00 O ATOM 578 CB ALA A 45 8.991 6.787 16.413 1.00 0.00 C ATOM 0 H ALA A 45 8.911 6.082 14.018 1.00 0.00 H new ATOM 0 HA ALA A 45 6.959 7.160 15.856 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.930 7.359 17.339 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.802 5.734 16.624 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.986 6.898 15.983 1.00 0.00 H new TER 584 ALA A 45