USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ -120:sc= 0.0316 (180deg=-0.012) USER MOD Set 1.2: A 27 TYR OH : rot 30:sc= 0.033 USER MOD Single : A 10 THR OG1 : rot 24:sc= 1.05 USER MOD Single : A 14 ASN : amide:sc= -0.0193 X(o=-0.019,f=-0.36) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0.373 (180deg=0.373) USER MOD Single : A 18 LYS NZ :NH3+ 147:sc= 2.22 (180deg=0.633) USER MOD Single : A 20 GLN : amide:sc= 0.601 K(o=0.6,f=-0.078) USER MOD Single : A 26 SER OG : rot 74:sc= 1.08 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.0836 K(o=0.084,f=-4.4!) USER MOD Single : A 30 SER OG : rot 75:sc= 1.18 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00607 USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 1.81 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 11.702 -3.031 2.491 1.00 0.00 N ATOM 59 CA CYS A 5 10.948 -2.208 3.419 1.00 0.00 C ATOM 60 C CYS A 5 10.028 -1.276 2.637 1.00 0.00 C ATOM 61 O CYS A 5 10.337 -0.103 2.429 1.00 0.00 O ATOM 62 CB CYS A 5 11.915 -1.452 4.340 1.00 0.00 C ATOM 63 SG CYS A 5 11.168 -0.251 5.482 1.00 0.00 S ATOM 0 HA CYS A 5 10.317 -2.828 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 5 12.470 -2.183 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 5 12.640 -0.927 3.718 1.00 0.00 H new ATOM 68 N LYS A 6 8.886 -1.817 2.202 1.00 0.00 N ATOM 69 CA LYS A 6 7.872 -1.069 1.478 1.00 0.00 C ATOM 70 C LYS A 6 7.100 -0.169 2.443 1.00 0.00 C ATOM 71 O LYS A 6 6.939 1.022 2.187 1.00 0.00 O ATOM 72 CB LYS A 6 6.919 -2.028 0.758 1.00 0.00 C ATOM 73 CG LYS A 6 7.658 -3.012 -0.156 1.00 0.00 C ATOM 74 CD LYS A 6 6.637 -3.766 -1.011 1.00 0.00 C ATOM 75 CE LYS A 6 7.266 -4.965 -1.725 1.00 0.00 C ATOM 76 NZ LYS A 6 7.513 -6.091 -0.804 1.00 0.00 N ATOM 0 H LYS A 6 8.644 -2.797 2.348 1.00 0.00 H new ATOM 0 HA LYS A 6 8.359 -0.443 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.343 -2.585 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.207 -1.452 0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.361 -2.477 -0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.240 -3.714 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.817 -4.108 -0.380 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.209 -3.087 -1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.609 -5.293 -2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.206 -4.660 -2.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.529 -6.312 -0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.203 -5.830 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.981 -6.925 -1.125 1.00 0.00 H new ATOM 90 N GLY A 7 6.616 -0.752 3.544 1.00 0.00 N ATOM 91 CA GLY A 7 5.808 -0.069 4.539 1.00 0.00 C ATOM 92 C GLY A 7 5.614 -0.979 5.746 1.00 0.00 C ATOM 93 O GLY A 7 5.890 -0.582 6.875 1.00 0.00 O ATOM 0 H GLY A 7 6.783 -1.733 3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.293 0.858 4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.841 0.202 4.115 1.00 0.00 H new ATOM 97 N ARG A 8 5.182 -2.220 5.499 1.00 0.00 N ATOM 98 CA ARG A 8 5.096 -3.257 6.515 1.00 0.00 C ATOM 99 C ARG A 8 6.492 -3.845 6.733 1.00 0.00 C ATOM 100 O ARG A 8 6.739 -5.009 6.419 1.00 0.00 O ATOM 101 CB ARG A 8 4.105 -4.339 6.071 1.00 0.00 C ATOM 102 CG ARG A 8 2.700 -3.767 5.864 1.00 0.00 C ATOM 103 CD ARG A 8 1.788 -4.825 5.237 1.00 0.00 C ATOM 104 NE ARG A 8 0.834 -4.185 4.327 1.00 0.00 N ATOM 105 CZ ARG A 8 -0.271 -3.524 4.695 1.00 0.00 C ATOM 106 NH1 ARG A 8 -0.800 -3.683 5.915 1.00 0.00 N ATOM 107 NH2 ARG A 8 -0.835 -2.679 3.826 1.00 0.00 N ATOM 0 H ARG A 8 4.880 -2.529 4.575 1.00 0.00 H new ATOM 0 HA ARG A 8 4.735 -2.838 7.454 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.453 -4.794 5.144 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.070 -5.130 6.820 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.288 -3.440 6.819 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.748 -2.889 5.220 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.386 -5.558 4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.253 -5.365 6.018 1.00 0.00 H new ATOM 0 HE ARG A 8 1.028 -4.248 3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.361 -4.317 6.583 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.642 -3.170 6.176 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.423 -2.547 2.902 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.677 -2.166 4.087 1.00 0.00 H new ATOM 121 N CYS A 9 7.423 -3.031 7.239 1.00 0.00 N ATOM 122 CA CYS A 9 8.807 -3.439 7.393 1.00 0.00 C ATOM 123 C CYS A 9 8.955 -4.213 8.691 1.00 0.00 C ATOM 124 O CYS A 9 9.198 -3.629 9.743 1.00 0.00 O ATOM 125 CB CYS A 9 9.774 -2.253 7.285 1.00 0.00 C ATOM 126 SG CYS A 9 9.360 -1.061 5.989 1.00 0.00 S ATOM 0 H CYS A 9 7.232 -2.078 7.549 1.00 0.00 H new ATOM 0 HA CYS A 9 9.081 -4.099 6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.800 -1.734 8.243 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.778 -2.635 7.102 1.00 0.00 H new ATOM 131 N THR A 10 8.861 -5.542 8.605 1.00 0.00 N ATOM 132 CA THR A 10 9.327 -6.442 9.649 1.00 0.00 C ATOM 133 C THR A 10 10.805 -6.170 9.949 1.00 0.00 C ATOM 134 O THR A 10 11.254 -6.351 11.078 1.00 0.00 O ATOM 135 CB THR A 10 9.083 -7.892 9.209 1.00 0.00 C ATOM 136 OG1 THR A 10 9.375 -8.059 7.834 1.00 0.00 O ATOM 137 CG2 THR A 10 7.617 -8.272 9.428 1.00 0.00 C ATOM 0 H THR A 10 8.456 -6.022 7.801 1.00 0.00 H new ATOM 0 HA THR A 10 8.773 -6.272 10.572 1.00 0.00 H new ATOM 0 HB THR A 10 9.736 -8.529 9.806 1.00 0.00 H new ATOM 0 HG1 THR A 10 10.011 -7.371 7.549 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.457 -9.303 9.112 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.370 -8.174 10.485 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.978 -7.610 8.843 1.00 0.00 H new ATOM 145 N GLU A 11 11.538 -5.686 8.939 1.00 0.00 N ATOM 146 CA GLU A 11 12.913 -5.233 9.030 1.00 0.00 C ATOM 147 C GLU A 11 13.062 -4.054 10.000 1.00 0.00 C ATOM 148 O GLU A 11 14.122 -3.902 10.603 1.00 0.00 O ATOM 149 CB GLU A 11 13.419 -4.830 7.635 1.00 0.00 C ATOM 150 CG GLU A 11 13.186 -5.897 6.553 1.00 0.00 C ATOM 151 CD GLU A 11 11.844 -5.732 5.840 1.00 0.00 C ATOM 152 OE1 GLU A 11 11.812 -4.977 4.847 1.00 0.00 O ATOM 153 OE2 GLU A 11 10.860 -6.348 6.302 1.00 0.00 O ATOM 0 H GLU A 11 11.162 -5.599 7.995 1.00 0.00 H new ATOM 0 HA GLU A 11 13.512 -6.057 9.417 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.924 -3.907 7.333 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.486 -4.615 7.695 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.991 -5.846 5.820 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.231 -6.886 7.008 1.00 0.00 H new ATOM 160 N GLY A 12 12.023 -3.218 10.146 1.00 0.00 N ATOM 161 CA GLY A 12 12.046 -2.063 11.029 1.00 0.00 C ATOM 162 C GLY A 12 10.631 -1.652 11.437 1.00 0.00 C ATOM 163 O GLY A 12 10.061 -2.242 12.352 1.00 0.00 O ATOM 0 H GLY A 12 11.141 -3.333 9.647 1.00 0.00 H new ATOM 0 HA2 GLY A 12 12.632 -2.294 11.919 1.00 0.00 H new ATOM 0 HA3 GLY A 12 12.540 -1.230 10.530 1.00 0.00 H new ATOM 167 N PHE A 13 10.079 -0.628 10.773 1.00 0.00 N ATOM 168 CA PHE A 13 8.782 -0.050 11.109 1.00 0.00 C ATOM 169 C PHE A 13 7.670 -0.737 10.315 1.00 0.00 C ATOM 170 O PHE A 13 7.759 -0.854 9.097 1.00 0.00 O ATOM 171 CB PHE A 13 8.799 1.465 10.863 1.00 0.00 C ATOM 172 CG PHE A 13 9.000 1.890 9.419 1.00 0.00 C ATOM 173 CD1 PHE A 13 10.298 2.074 8.907 1.00 0.00 C ATOM 174 CD2 PHE A 13 7.887 2.093 8.584 1.00 0.00 C ATOM 175 CE1 PHE A 13 10.478 2.437 7.562 1.00 0.00 C ATOM 176 CE2 PHE A 13 8.069 2.434 7.234 1.00 0.00 C ATOM 177 CZ PHE A 13 9.365 2.605 6.722 1.00 0.00 C ATOM 0 H PHE A 13 10.531 -0.176 9.978 1.00 0.00 H new ATOM 0 HA PHE A 13 8.581 -0.215 12.168 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.858 1.884 11.219 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.593 1.905 11.467 1.00 0.00 H new ATOM 0 HD1 PHE A 13 11.156 1.936 9.548 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.889 1.986 8.982 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.474 2.587 7.173 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.212 2.565 6.590 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.506 2.865 5.683 1.00 0.00 H new ATOM 187 N ASN A 14 6.614 -1.182 11.002 1.00 0.00 N ATOM 188 CA ASN A 14 5.478 -1.843 10.379 1.00 0.00 C ATOM 189 C ASN A 14 4.302 -0.876 10.330 1.00 0.00 C ATOM 190 O ASN A 14 3.749 -0.541 11.376 1.00 0.00 O ATOM 191 CB ASN A 14 5.116 -3.112 11.157 1.00 0.00 C ATOM 192 CG ASN A 14 6.207 -4.169 11.029 1.00 0.00 C ATOM 193 OD1 ASN A 14 6.159 -5.005 10.130 1.00 0.00 O ATOM 194 ND2 ASN A 14 7.194 -4.132 11.926 1.00 0.00 N ATOM 0 H ASN A 14 6.529 -1.090 12.014 1.00 0.00 H new ATOM 0 HA ASN A 14 5.734 -2.137 9.361 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.966 -2.866 12.208 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.173 -3.513 10.785 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.949 -4.816 11.882 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.193 -3.420 12.656 1.00 0.00 H new ATOM 201 N VAL A 15 3.918 -0.436 9.124 1.00 0.00 N ATOM 202 CA VAL A 15 2.761 0.420 8.916 1.00 0.00 C ATOM 203 C VAL A 15 2.036 0.017 7.631 1.00 0.00 C ATOM 204 O VAL A 15 2.667 -0.364 6.646 1.00 0.00 O ATOM 205 CB VAL A 15 3.184 1.900 8.930 1.00 0.00 C ATOM 206 CG1 VAL A 15 4.034 2.297 7.717 1.00 0.00 C ATOM 207 CG2 VAL A 15 1.960 2.817 9.012 1.00 0.00 C ATOM 0 H VAL A 15 4.412 -0.671 8.263 1.00 0.00 H new ATOM 0 HA VAL A 15 2.052 0.290 9.734 1.00 0.00 H new ATOM 0 HB VAL A 15 3.803 2.024 9.819 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.299 3.352 7.788 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.943 1.695 7.697 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.466 2.126 6.803 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.285 3.857 9.021 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.318 2.644 8.148 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.405 2.603 9.925 1.00 0.00 H new ATOM 217 N ASP A 16 0.702 0.108 7.658 1.00 0.00 N ATOM 218 CA ASP A 16 -0.152 -0.091 6.501 1.00 0.00 C ATOM 219 C ASP A 16 -0.113 1.186 5.667 1.00 0.00 C ATOM 220 O ASP A 16 -0.594 2.223 6.120 1.00 0.00 O ATOM 221 CB ASP A 16 -1.577 -0.403 6.979 1.00 0.00 C ATOM 222 CG ASP A 16 -2.532 -0.681 5.822 1.00 0.00 C ATOM 223 OD1 ASP A 16 -2.911 0.291 5.135 1.00 0.00 O ATOM 224 OD2 ASP A 16 -2.863 -1.871 5.630 1.00 0.00 O ATOM 0 H ASP A 16 0.183 0.327 8.508 1.00 0.00 H new ATOM 0 HA ASP A 16 0.189 -0.928 5.891 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.553 -1.267 7.642 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.953 0.437 7.563 1.00 0.00 H new ATOM 229 N LYS A 17 0.459 1.111 4.460 1.00 0.00 N ATOM 230 CA LYS A 17 0.496 2.227 3.522 1.00 0.00 C ATOM 231 C LYS A 17 -0.655 2.114 2.518 1.00 0.00 C ATOM 232 O LYS A 17 -1.579 1.326 2.715 1.00 0.00 O ATOM 233 CB LYS A 17 1.883 2.331 2.871 1.00 0.00 C ATOM 234 CG LYS A 17 2.174 1.223 1.856 1.00 0.00 C ATOM 235 CD LYS A 17 3.560 1.453 1.242 1.00 0.00 C ATOM 236 CE LYS A 17 3.745 0.643 -0.041 1.00 0.00 C ATOM 237 NZ LYS A 17 3.494 -0.788 0.178 1.00 0.00 N ATOM 0 H LYS A 17 0.911 0.267 4.109 1.00 0.00 H new ATOM 0 HA LYS A 17 0.342 3.166 4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.969 3.297 2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.643 2.305 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.136 0.248 2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.413 1.219 1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.692 2.513 1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.329 1.176 1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.068 1.018 -0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.759 0.781 -0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.629 -1.305 -0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.157 -1.151 0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.518 -0.922 0.511 1.00 0.00 H new ATOM 251 N LYS A 18 -0.620 2.922 1.452 1.00 0.00 N ATOM 252 CA LYS A 18 -1.723 3.033 0.512 1.00 0.00 C ATOM 253 C LYS A 18 -1.884 1.762 -0.325 1.00 0.00 C ATOM 254 O LYS A 18 -3.000 1.268 -0.449 1.00 0.00 O ATOM 255 CB LYS A 18 -1.516 4.257 -0.389 1.00 0.00 C ATOM 256 CG LYS A 18 -2.849 4.661 -1.026 1.00 0.00 C ATOM 257 CD LYS A 18 -2.691 5.766 -2.077 1.00 0.00 C ATOM 258 CE LYS A 18 -2.067 5.284 -3.394 1.00 0.00 C ATOM 259 NZ LYS A 18 -2.827 4.175 -3.997 1.00 0.00 N ATOM 0 H LYS A 18 0.178 3.515 1.223 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.644 3.160 1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.115 5.086 0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.785 4.030 -1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.305 3.786 -1.490 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.531 5.001 -0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.670 6.198 -2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.073 6.563 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.021 6.115 -4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.041 4.963 -3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.770 4.239 -5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.426 3.268 -3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.822 4.234 -3.700 1.00 0.00 H new ATOM 273 N CYS A 19 -0.779 1.267 -0.903 1.00 0.00 N ATOM 274 CA CYS A 19 -0.716 0.144 -1.841 1.00 0.00 C ATOM 275 C CYS A 19 -1.224 0.553 -3.226 1.00 0.00 C ATOM 276 O CYS A 19 -1.990 1.507 -3.359 1.00 0.00 O ATOM 277 CB CYS A 19 -1.460 -1.093 -1.313 1.00 0.00 C ATOM 278 SG CYS A 19 -1.173 -2.636 -2.224 1.00 0.00 S ATOM 0 H CYS A 19 0.142 1.663 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 19 0.333 -0.136 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.174 -1.249 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.529 -0.882 -1.322 1.00 0.00 H new ATOM 283 N GLN A 20 -0.786 -0.179 -4.255 1.00 0.00 N ATOM 284 CA GLN A 20 -1.340 -0.136 -5.598 1.00 0.00 C ATOM 285 C GLN A 20 -1.434 -1.567 -6.120 1.00 0.00 C ATOM 286 O GLN A 20 -2.520 -2.034 -6.458 1.00 0.00 O ATOM 287 CB GLN A 20 -0.472 0.757 -6.495 1.00 0.00 C ATOM 288 CG GLN A 20 -0.887 0.722 -7.972 1.00 0.00 C ATOM 289 CD GLN A 20 -2.341 1.140 -8.190 1.00 0.00 C ATOM 290 OE1 GLN A 20 -2.628 2.326 -8.342 1.00 0.00 O ATOM 291 NE2 GLN A 20 -3.258 0.171 -8.211 1.00 0.00 N ATOM 0 H GLN A 20 -0.011 -0.836 -4.166 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.339 0.299 -5.595 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.526 1.784 -6.134 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.568 0.443 -6.410 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.235 1.382 -8.543 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.741 -0.286 -8.362 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.976 -0.801 -8.081 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.241 0.402 -8.357 1.00 0.00 H new ATOM 300 N CYS A 21 -0.292 -2.260 -6.172 1.00 0.00 N ATOM 301 CA CYS A 21 -0.220 -3.678 -6.480 1.00 0.00 C ATOM 302 C CYS A 21 1.136 -4.185 -6.004 1.00 0.00 C ATOM 303 O CYS A 21 2.069 -4.336 -6.790 1.00 0.00 O ATOM 304 CB CYS A 21 -0.435 -3.949 -7.974 1.00 0.00 C ATOM 305 SG CYS A 21 -0.364 -5.715 -8.389 1.00 0.00 S ATOM 0 H CYS A 21 0.620 -1.837 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.020 -4.211 -5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.403 -3.549 -8.275 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.323 -3.415 -8.548 1.00 0.00 H new ATOM 310 N ASP A 22 1.246 -4.391 -4.691 1.00 0.00 N ATOM 311 CA ASP A 22 2.501 -4.597 -3.994 1.00 0.00 C ATOM 312 C ASP A 22 2.209 -4.965 -2.543 1.00 0.00 C ATOM 313 O ASP A 22 1.079 -4.821 -2.077 1.00 0.00 O ATOM 314 CB ASP A 22 3.343 -3.314 -4.049 1.00 0.00 C ATOM 315 CG ASP A 22 2.600 -2.116 -3.456 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.752 -1.543 -4.177 1.00 0.00 O ATOM 317 OD2 ASP A 22 2.896 -1.792 -2.287 1.00 0.00 O ATOM 0 H ASP A 22 0.436 -4.419 -4.071 1.00 0.00 H new ATOM 0 HA ASP A 22 3.058 -5.404 -4.471 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.275 -3.468 -3.505 1.00 0.00 H new ATOM 0 HB3 ASP A 22 3.610 -3.099 -5.084 1.00 0.00 H new ATOM 322 N GLU A 23 3.244 -5.413 -1.826 1.00 0.00 N ATOM 323 CA GLU A 23 3.213 -5.628 -0.390 1.00 0.00 C ATOM 324 C GLU A 23 2.394 -6.869 -0.027 1.00 0.00 C ATOM 325 O GLU A 23 1.710 -7.447 -0.873 1.00 0.00 O ATOM 326 CB GLU A 23 2.726 -4.351 0.321 1.00 0.00 C ATOM 327 CG GLU A 23 3.294 -4.174 1.733 1.00 0.00 C ATOM 328 CD GLU A 23 2.947 -2.808 2.308 1.00 0.00 C ATOM 329 OE1 GLU A 23 1.746 -2.460 2.271 1.00 0.00 O ATOM 330 OE2 GLU A 23 3.893 -2.115 2.741 1.00 0.00 O ATOM 0 H GLU A 23 4.146 -5.640 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 23 4.224 -5.830 -0.037 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.999 -3.485 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.638 -4.370 0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.901 -4.954 2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.377 -4.295 1.708 1.00 0.00 H new ATOM 337 N LEU A 24 2.459 -7.267 1.247 1.00 0.00 N ATOM 338 CA LEU A 24 1.638 -8.325 1.817 1.00 0.00 C ATOM 339 C LEU A 24 0.164 -8.127 1.469 1.00 0.00 C ATOM 340 O LEU A 24 -0.534 -9.104 1.218 1.00 0.00 O ATOM 341 CB LEU A 24 1.841 -8.378 3.335 1.00 0.00 C ATOM 342 CG LEU A 24 1.030 -9.473 4.044 1.00 0.00 C ATOM 343 CD1 LEU A 24 1.384 -10.878 3.545 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.314 -9.388 5.546 1.00 0.00 C ATOM 0 H LEU A 24 3.100 -6.849 1.921 1.00 0.00 H new ATOM 0 HA LEU A 24 1.949 -9.277 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.900 -8.534 3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.572 -7.411 3.760 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.025 -9.307 3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.783 -11.615 4.078 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.180 -10.947 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.441 -11.073 3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.746 -10.159 6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.379 -9.538 5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.019 -8.406 5.917 1.00 0.00 H new ATOM 356 N CYS A 25 -0.311 -6.877 1.433 1.00 0.00 N ATOM 357 CA CYS A 25 -1.706 -6.576 1.144 1.00 0.00 C ATOM 358 C CYS A 25 -2.131 -6.994 -0.270 1.00 0.00 C ATOM 359 O CYS A 25 -3.323 -7.118 -0.524 1.00 0.00 O ATOM 360 CB CYS A 25 -1.999 -5.101 1.420 1.00 0.00 C ATOM 361 SG CYS A 25 -3.768 -4.774 1.647 1.00 0.00 S ATOM 0 H CYS A 25 0.264 -6.052 1.604 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.314 -7.179 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.458 -4.787 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.625 -4.499 0.592 1.00 0.00 H new ATOM 366 N SER A 26 -1.183 -7.237 -1.185 1.00 0.00 N ATOM 367 CA SER A 26 -1.460 -7.834 -2.487 1.00 0.00 C ATOM 368 C SER A 26 -1.188 -9.338 -2.478 1.00 0.00 C ATOM 369 O SER A 26 -1.872 -10.079 -3.180 1.00 0.00 O ATOM 370 CB SER A 26 -0.622 -7.153 -3.566 1.00 0.00 C ATOM 371 OG SER A 26 -0.981 -5.792 -3.634 1.00 0.00 O ATOM 0 H SER A 26 -0.197 -7.021 -1.036 1.00 0.00 H new ATOM 0 HA SER A 26 -2.517 -7.686 -2.708 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.439 -7.252 -3.337 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.786 -7.634 -4.530 1.00 0.00 H new ATOM 0 HG SER A 26 -0.620 -5.319 -2.855 1.00 0.00 H new ATOM 377 N TYR A 27 -0.182 -9.789 -1.719 1.00 0.00 N ATOM 378 CA TYR A 27 0.208 -11.194 -1.690 1.00 0.00 C ATOM 379 C TYR A 27 -0.889 -12.007 -0.999 1.00 0.00 C ATOM 380 O TYR A 27 -1.488 -12.885 -1.617 1.00 0.00 O ATOM 381 CB TYR A 27 1.584 -11.355 -1.029 1.00 0.00 C ATOM 382 CG TYR A 27 2.683 -10.436 -1.543 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.651 -9.913 -2.852 1.00 0.00 C ATOM 384 CD2 TYR A 27 3.738 -10.073 -0.685 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.596 -8.957 -3.255 1.00 0.00 C ATOM 386 CE2 TYR A 27 4.698 -9.135 -1.098 1.00 0.00 C ATOM 387 CZ TYR A 27 4.610 -8.555 -2.372 1.00 0.00 C ATOM 388 OH TYR A 27 5.505 -7.601 -2.755 1.00 0.00 O ATOM 0 H TYR A 27 0.379 -9.190 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 27 0.311 -11.579 -2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.472 -11.190 0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.910 -12.387 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.896 -10.249 -3.547 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.810 -10.518 0.296 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.543 -8.530 -4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.504 -8.860 -0.434 1.00 0.00 H new ATOM 0 HH TYR A 27 5.078 -6.987 -3.388 1.00 0.00 H new ATOM 398 N TYR A 28 -1.208 -11.654 0.251 1.00 0.00 N ATOM 399 CA TYR A 28 -2.518 -11.915 0.821 1.00 0.00 C ATOM 400 C TYR A 28 -3.475 -10.941 0.138 1.00 0.00 C ATOM 401 O TYR A 28 -3.508 -9.762 0.487 1.00 0.00 O ATOM 402 CB TYR A 28 -2.493 -11.710 2.342 1.00 0.00 C ATOM 403 CG TYR A 28 -3.874 -11.592 2.957 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.760 -12.682 2.902 1.00 0.00 C ATOM 405 CD2 TYR A 28 -4.333 -10.344 3.419 1.00 0.00 C ATOM 406 CE1 TYR A 28 -6.097 -12.525 3.301 1.00 0.00 C ATOM 407 CE2 TYR A 28 -5.670 -10.187 3.816 1.00 0.00 C ATOM 408 CZ TYR A 28 -6.554 -11.276 3.751 1.00 0.00 C ATOM 409 OH TYR A 28 -7.856 -11.116 4.127 1.00 0.00 O ATOM 0 H TYR A 28 -0.564 -11.183 0.886 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.834 -12.945 0.657 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.967 -12.545 2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.924 -10.809 2.570 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.411 -13.642 2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.655 -9.505 3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.774 -13.365 3.262 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.019 -9.229 4.171 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.003 -10.190 4.413 1.00 0.00 H new ATOM 419 N GLN A 29 -4.207 -11.430 -0.868 1.00 0.00 N ATOM 420 CA GLN A 29 -4.941 -10.587 -1.794 1.00 0.00 C ATOM 421 C GLN A 29 -5.990 -9.736 -1.085 1.00 0.00 C ATOM 422 O GLN A 29 -7.003 -10.248 -0.610 1.00 0.00 O ATOM 423 CB GLN A 29 -5.555 -11.443 -2.908 1.00 0.00 C ATOM 424 CG GLN A 29 -6.321 -10.586 -3.922 1.00 0.00 C ATOM 425 CD GLN A 29 -5.441 -9.493 -4.525 1.00 0.00 C ATOM 426 OE1 GLN A 29 -5.490 -8.340 -4.098 1.00 0.00 O ATOM 427 NE2 GLN A 29 -4.625 -9.860 -5.513 1.00 0.00 N ATOM 0 H GLN A 29 -4.302 -12.428 -1.057 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.239 -9.887 -2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.767 -11.995 -3.420 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.229 -12.180 -2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.705 -11.223 -4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.183 -10.130 -3.434 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.618 -10.828 -5.835 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.008 -9.173 -5.947 1.00 0.00 H new ATOM 436 N SER A 30 -5.732 -8.426 -1.048 1.00 0.00 N ATOM 437 CA SER A 30 -6.607 -7.408 -0.499 1.00 0.00 C ATOM 438 C SER A 30 -6.146 -6.023 -0.980 1.00 0.00 C ATOM 439 O SER A 30 -6.262 -5.045 -0.246 1.00 0.00 O ATOM 440 CB SER A 30 -6.637 -7.535 1.032 1.00 0.00 C ATOM 441 OG SER A 30 -5.329 -7.581 1.569 1.00 0.00 O ATOM 0 H SER A 30 -4.865 -8.037 -1.419 1.00 0.00 H new ATOM 0 HA SER A 30 -7.629 -7.543 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.178 -6.691 1.459 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.180 -8.437 1.314 1.00 0.00 H new ATOM 0 HG SER A 30 -4.936 -6.684 1.550 1.00 0.00 H new ATOM 447 N CYS A 31 -5.628 -5.937 -2.216 1.00 0.00 N ATOM 448 CA CYS A 31 -5.156 -4.691 -2.811 1.00 0.00 C ATOM 449 C CYS A 31 -5.158 -4.804 -4.334 1.00 0.00 C ATOM 450 O CYS A 31 -5.951 -4.142 -4.997 1.00 0.00 O ATOM 451 CB CYS A 31 -3.764 -4.313 -2.282 1.00 0.00 C ATOM 452 SG CYS A 31 -2.932 -2.999 -3.222 1.00 0.00 S ATOM 0 H CYS A 31 -5.527 -6.744 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.838 -3.891 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.858 -3.996 -1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.133 -5.202 -2.288 1.00 0.00 H new ATOM 457 N CYS A 32 -4.255 -5.615 -4.897 1.00 0.00 N ATOM 458 CA CYS A 32 -4.036 -5.647 -6.335 1.00 0.00 C ATOM 459 C CYS A 32 -5.239 -6.233 -7.069 1.00 0.00 C ATOM 460 O CYS A 32 -5.489 -7.431 -6.969 1.00 0.00 O ATOM 461 CB CYS A 32 -2.781 -6.452 -6.670 1.00 0.00 C ATOM 462 SG CYS A 32 -2.326 -6.305 -8.417 1.00 0.00 S ATOM 0 H CYS A 32 -3.665 -6.258 -4.370 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.900 -4.618 -6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.953 -6.108 -6.050 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.947 -7.501 -6.426 1.00 0.00 H new ATOM 467 N THR A 33 -5.969 -5.395 -7.818 1.00 0.00 N ATOM 468 CA THR A 33 -7.148 -5.750 -8.606 1.00 0.00 C ATOM 469 C THR A 33 -8.382 -5.950 -7.720 1.00 0.00 C ATOM 470 O THR A 33 -9.449 -5.428 -8.037 1.00 0.00 O ATOM 471 CB THR A 33 -6.891 -6.951 -9.534 1.00 0.00 C ATOM 472 OG1 THR A 33 -5.660 -6.786 -10.210 1.00 0.00 O ATOM 473 CG2 THR A 33 -8.000 -7.081 -10.582 1.00 0.00 C ATOM 0 H THR A 33 -5.739 -4.404 -7.891 1.00 0.00 H new ATOM 0 HA THR A 33 -7.361 -4.903 -9.258 1.00 0.00 H new ATOM 0 HB THR A 33 -6.868 -7.848 -8.916 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.503 -7.555 -10.797 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.795 -7.937 -11.225 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.958 -7.224 -10.082 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.038 -6.174 -11.186 1.00 0.00 H new ATOM 481 N ASP A 34 -8.235 -6.681 -6.606 1.00 0.00 N ATOM 482 CA ASP A 34 -9.265 -6.836 -5.589 1.00 0.00 C ATOM 483 C ASP A 34 -9.759 -5.471 -5.103 1.00 0.00 C ATOM 484 O ASP A 34 -10.950 -5.305 -4.851 1.00 0.00 O ATOM 485 CB ASP A 34 -8.707 -7.665 -4.432 1.00 0.00 C ATOM 486 CG ASP A 34 -9.785 -7.965 -3.398 1.00 0.00 C ATOM 487 OD1 ASP A 34 -10.630 -8.836 -3.689 1.00 0.00 O ATOM 488 OD2 ASP A 34 -9.760 -7.307 -2.336 1.00 0.00 O ATOM 0 H ASP A 34 -7.377 -7.188 -6.390 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.121 -7.357 -6.018 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.297 -8.599 -4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.885 -7.127 -3.959 1.00 0.00 H new ATOM 493 N TYR A 35 -8.846 -4.495 -5.027 1.00 0.00 N ATOM 494 CA TYR A 35 -9.168 -3.082 -4.939 1.00 0.00 C ATOM 495 C TYR A 35 -8.627 -2.371 -6.175 1.00 0.00 C ATOM 496 O TYR A 35 -7.827 -2.927 -6.927 1.00 0.00 O ATOM 497 CB TYR A 35 -8.581 -2.463 -3.665 1.00 0.00 C ATOM 498 CG TYR A 35 -9.216 -2.919 -2.366 1.00 0.00 C ATOM 499 CD1 TYR A 35 -8.945 -4.197 -1.848 1.00 0.00 C ATOM 500 CD2 TYR A 35 -9.931 -1.993 -1.588 1.00 0.00 C ATOM 501 CE1 TYR A 35 -9.360 -4.533 -0.549 1.00 0.00 C ATOM 502 CE2 TYR A 35 -10.301 -2.312 -0.274 1.00 0.00 C ATOM 503 CZ TYR A 35 -9.999 -3.577 0.254 1.00 0.00 C ATOM 504 OH TYR A 35 -10.323 -3.877 1.544 1.00 0.00 O ATOM 0 H TYR A 35 -7.843 -4.679 -5.026 1.00 0.00 H new ATOM 0 HA TYR A 35 -10.251 -2.965 -4.894 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.516 -2.691 -3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -8.672 -1.379 -3.733 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -8.417 -4.922 -2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -10.196 -1.032 -2.004 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -9.187 -5.529 -0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.819 -1.584 0.333 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.759 -3.104 1.960 1.00 0.00 H new ATOM 514 N THR A 36 -9.057 -1.121 -6.363 1.00 0.00 N ATOM 515 CA THR A 36 -8.529 -0.249 -7.400 1.00 0.00 C ATOM 516 C THR A 36 -7.040 -0.001 -7.146 1.00 0.00 C ATOM 517 O THR A 36 -6.229 -0.050 -8.069 1.00 0.00 O ATOM 518 CB THR A 36 -9.311 1.072 -7.412 1.00 0.00 C ATOM 519 OG1 THR A 36 -9.227 1.713 -6.154 1.00 0.00 O ATOM 520 CG2 THR A 36 -10.785 0.855 -7.772 1.00 0.00 C ATOM 0 H THR A 36 -9.785 -0.689 -5.794 1.00 0.00 H new ATOM 0 HA THR A 36 -8.641 -0.722 -8.375 1.00 0.00 H new ATOM 0 HB THR A 36 -8.858 1.705 -8.175 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.730 2.554 -6.181 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.305 1.813 -7.770 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.855 0.406 -8.763 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.245 0.191 -7.040 1.00 0.00 H new ATOM 528 N ALA A 37 -6.698 0.262 -5.880 1.00 0.00 N ATOM 529 CA ALA A 37 -5.351 0.554 -5.429 1.00 0.00 C ATOM 530 C ALA A 37 -5.298 0.485 -3.905 1.00 0.00 C ATOM 531 O ALA A 37 -4.382 -0.104 -3.337 1.00 0.00 O ATOM 532 CB ALA A 37 -4.941 1.953 -5.901 1.00 0.00 C ATOM 0 H ALA A 37 -7.381 0.276 -5.123 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.661 -0.180 -5.847 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.928 2.170 -5.561 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.974 1.994 -6.990 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.628 2.692 -5.489 1.00 0.00 H new ATOM 538 N GLU A 38 -6.280 1.117 -3.258 1.00 0.00 N ATOM 539 CA GLU A 38 -6.319 1.344 -1.826 1.00 0.00 C ATOM 540 C GLU A 38 -6.440 0.022 -1.067 1.00 0.00 C ATOM 541 O GLU A 38 -7.523 -0.550 -1.011 1.00 0.00 O ATOM 542 CB GLU A 38 -7.503 2.271 -1.496 1.00 0.00 C ATOM 543 CG GLU A 38 -7.527 3.557 -2.334 1.00 0.00 C ATOM 544 CD GLU A 38 -6.229 4.344 -2.218 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.002 4.905 -1.124 1.00 0.00 O ATOM 546 OE2 GLU A 38 -5.481 4.361 -3.220 1.00 0.00 O ATOM 0 H GLU A 38 -7.095 1.495 -3.741 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.389 1.818 -1.513 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.434 1.727 -1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.463 2.536 -0.439 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.704 3.304 -3.379 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.359 4.183 -2.012 1.00 0.00 H new ATOM 553 N CYS A 39 -5.344 -0.448 -0.459 1.00 0.00 N ATOM 554 CA CYS A 39 -5.358 -1.592 0.446 1.00 0.00 C ATOM 555 C CYS A 39 -6.373 -1.342 1.559 1.00 0.00 C ATOM 556 O CYS A 39 -7.332 -2.094 1.718 1.00 0.00 O ATOM 557 CB CYS A 39 -3.957 -1.800 1.035 1.00 0.00 C ATOM 558 SG CYS A 39 -3.871 -2.904 2.467 1.00 0.00 S ATOM 0 H CYS A 39 -4.418 -0.039 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.644 -2.491 -0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.308 -2.196 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.554 -0.829 1.322 1.00 0.00 H new ATOM 563 N LYS A 40 -6.145 -0.264 2.315 1.00 0.00 N ATOM 564 CA LYS A 40 -6.984 0.164 3.419 1.00 0.00 C ATOM 565 C LYS A 40 -8.350 0.658 2.911 1.00 0.00 C ATOM 566 O LYS A 40 -8.391 1.606 2.129 1.00 0.00 O ATOM 567 CB LYS A 40 -6.250 1.253 4.222 1.00 0.00 C ATOM 568 CG LYS A 40 -5.554 2.323 3.361 1.00 0.00 C ATOM 569 CD LYS A 40 -5.272 3.613 4.144 1.00 0.00 C ATOM 570 CE LYS A 40 -4.281 3.435 5.298 1.00 0.00 C ATOM 571 NZ LYS A 40 -2.963 2.990 4.823 1.00 0.00 N ATOM 0 H LYS A 40 -5.344 0.349 2.164 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.177 -0.683 4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.965 1.745 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.505 0.776 4.859 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.616 1.922 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.179 2.554 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.884 4.365 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.211 3.998 4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.175 4.378 5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.676 2.708 6.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.259 3.123 5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.008 1.983 4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.688 3.548 3.990 1.00 0.00 H new ATOM 585 N PRO A 41 -9.476 0.063 3.349 1.00 0.00 N ATOM 586 CA PRO A 41 -10.806 0.572 3.057 1.00 0.00 C ATOM 587 C PRO A 41 -11.159 1.698 4.031 1.00 0.00 C ATOM 588 O PRO A 41 -11.066 1.509 5.243 1.00 0.00 O ATOM 589 CB PRO A 41 -11.738 -0.625 3.257 1.00 0.00 C ATOM 590 CG PRO A 41 -11.050 -1.435 4.356 1.00 0.00 C ATOM 591 CD PRO A 41 -9.561 -1.159 4.136 1.00 0.00 C ATOM 0 HA PRO A 41 -10.884 0.984 2.051 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.737 -0.310 3.557 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.848 -1.205 2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -11.373 -1.119 5.348 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -11.277 -2.498 4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -9.044 -1.043 5.088 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -9.086 -1.990 3.614 1.00 0.00 H new