USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 393 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 6 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 7 LYS NZ :NH3+ -148:sc= -0.193 (180deg=-1) USER MOD Single : A 9 ASN : amide:sc= -2.66 K(o=-2.7,f=-5.1!) USER MOD Single : A 11 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0194 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= -0.271 (180deg=-1.37!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0807 USER MOD Single : A 34 LYS NZ :NH3+ 148:sc= -0.146 (180deg=-0.91) USER MOD Single : A 43 SER OG : rot 180:sc= 0.134 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -1.54 F(o=-4.2!,f=-1.5) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 5 -7.559 9.971 -0.441 1.00 0.00 N ATOM 66 CA CYS A 5 -7.159 10.189 0.979 1.00 0.00 C ATOM 67 C CYS A 5 -6.421 11.521 1.117 1.00 0.00 C ATOM 68 O CYS A 5 -6.513 12.378 0.260 1.00 0.00 O ATOM 69 CB CYS A 5 -6.244 9.049 1.425 1.00 0.00 C ATOM 70 SG CYS A 5 -6.833 7.355 1.169 1.00 0.00 S ATOM 0 HA CYS A 5 -8.051 10.212 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.293 9.157 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.040 9.177 2.488 1.00 0.00 H new ATOM 75 N THR A 6 -5.704 11.667 2.194 1.00 0.00 N ATOM 76 CA THR A 6 -4.957 12.940 2.411 1.00 0.00 C ATOM 77 C THR A 6 -3.502 12.808 1.937 1.00 0.00 C ATOM 78 O THR A 6 -3.180 13.149 0.815 1.00 0.00 O ATOM 79 CB THR A 6 -4.976 13.276 3.903 1.00 0.00 C ATOM 80 OG1 THR A 6 -5.039 12.013 4.560 1.00 0.00 O ATOM 81 CG2 THR A 6 -6.260 14.003 4.298 1.00 0.00 C ATOM 0 H THR A 6 -5.602 10.968 2.929 1.00 0.00 H new ATOM 0 HA THR A 6 -5.435 13.733 1.836 1.00 0.00 H new ATOM 0 HB THR A 6 -4.116 13.897 4.155 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.053 12.149 5.530 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.239 14.226 5.365 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.340 14.933 3.735 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.119 13.370 4.077 1.00 0.00 H new ATOM 89 N LYS A 7 -2.655 12.320 2.803 1.00 0.00 N ATOM 90 CA LYS A 7 -1.216 12.176 2.425 1.00 0.00 C ATOM 91 C LYS A 7 -1.077 11.310 1.144 1.00 0.00 C ATOM 92 O LYS A 7 -1.913 10.468 0.879 1.00 0.00 O ATOM 93 CB LYS A 7 -0.475 11.494 3.580 1.00 0.00 C ATOM 94 CG LYS A 7 -0.195 12.525 4.676 1.00 0.00 C ATOM 95 CD LYS A 7 0.192 11.796 5.964 1.00 0.00 C ATOM 96 CE LYS A 7 -1.068 11.526 6.789 1.00 0.00 C ATOM 97 NZ LYS A 7 -1.692 12.807 7.223 1.00 0.00 N ATOM 0 H LYS A 7 -2.892 12.017 3.748 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.793 13.161 2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.074 10.675 3.979 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.460 11.062 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.608 13.193 4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.077 13.143 4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.694 10.858 5.728 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.895 12.398 6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.780 10.950 6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.816 10.923 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.152 12.674 8.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.959 13.540 7.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.401 13.103 6.522 1.00 0.00 H new ATOM 111 N PRO A 8 -0.014 11.534 0.362 1.00 0.00 N ATOM 112 CA PRO A 8 0.213 10.750 -0.862 1.00 0.00 C ATOM 113 C PRO A 8 0.329 9.255 -0.531 1.00 0.00 C ATOM 114 O PRO A 8 0.137 8.856 0.601 1.00 0.00 O ATOM 115 CB PRO A 8 1.532 11.270 -1.444 1.00 0.00 C ATOM 116 CG PRO A 8 2.082 12.344 -0.458 1.00 0.00 C ATOM 117 CD PRO A 8 1.013 12.562 0.626 1.00 0.00 C ATOM 0 HA PRO A 8 -0.612 10.857 -1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.247 10.456 -1.563 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.372 11.701 -2.432 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.019 12.011 -0.012 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.292 13.276 -0.983 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.435 12.451 1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.591 13.565 0.568 1.00 0.00 H new ATOM 125 N ASN A 9 0.643 8.464 -1.524 1.00 0.00 N ATOM 126 CA ASN A 9 0.768 6.991 -1.283 1.00 0.00 C ATOM 127 C ASN A 9 -0.536 6.451 -0.688 1.00 0.00 C ATOM 128 O ASN A 9 -1.360 5.910 -1.398 1.00 0.00 O ATOM 129 CB ASN A 9 1.936 6.726 -0.324 1.00 0.00 C ATOM 130 CG ASN A 9 3.197 7.423 -0.843 1.00 0.00 C ATOM 131 OD1 ASN A 9 3.989 6.846 -1.568 1.00 0.00 O ATOM 132 ND2 ASN A 9 3.427 8.656 -0.492 1.00 0.00 N ATOM 0 H ASN A 9 0.817 8.767 -2.482 1.00 0.00 H new ATOM 0 HA ASN A 9 0.960 6.483 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.691 7.092 0.673 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.111 5.654 -0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.266 9.133 -0.824 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.769 9.145 0.114 1.00 0.00 H new ATOM 139 N GLU A 10 -0.700 6.604 0.599 1.00 0.00 N ATOM 140 CA GLU A 10 -1.957 6.114 1.224 1.00 0.00 C ATOM 141 C GLU A 10 -3.144 6.592 0.392 1.00 0.00 C ATOM 142 O GLU A 10 -3.486 7.757 0.414 1.00 0.00 O ATOM 143 CB GLU A 10 -2.067 6.669 2.642 1.00 0.00 C ATOM 144 CG GLU A 10 -0.769 6.380 3.397 1.00 0.00 C ATOM 145 CD GLU A 10 -0.050 7.700 3.692 1.00 0.00 C ATOM 146 OE1 GLU A 10 -0.462 8.339 4.646 1.00 0.00 O ATOM 147 OE2 GLU A 10 0.868 7.994 2.945 1.00 0.00 O ATOM 0 H GLU A 10 -0.030 7.039 1.233 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.952 5.025 1.264 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.253 7.743 2.612 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.912 6.214 3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.985 5.855 4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.128 5.728 2.804 1.00 0.00 H new ATOM 154 N GLN A 11 -3.741 5.681 -0.327 1.00 0.00 N ATOM 155 CA GLN A 11 -4.900 6.058 -1.188 1.00 0.00 C ATOM 156 C GLN A 11 -6.056 5.099 -0.940 1.00 0.00 C ATOM 157 O GLN A 11 -5.880 4.051 -0.352 1.00 0.00 O ATOM 158 CB GLN A 11 -4.475 5.980 -2.652 1.00 0.00 C ATOM 159 CG GLN A 11 -5.078 7.162 -3.413 1.00 0.00 C ATOM 160 CD GLN A 11 -4.724 7.041 -4.897 1.00 0.00 C ATOM 161 OE1 GLN A 11 -5.573 7.148 -5.760 1.00 0.00 O ATOM 162 NE2 GLN A 11 -3.483 6.820 -5.237 1.00 0.00 N ATOM 0 H GLN A 11 -3.478 4.696 -0.356 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.221 7.072 -0.950 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.388 5.998 -2.729 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.810 5.040 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.160 7.177 -3.286 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.696 8.101 -3.012 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.766 6.729 -4.518 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.231 6.738 -6.222 1.00 0.00 H new ATOM 171 N TRP A 12 -7.214 5.471 -1.392 1.00 0.00 N ATOM 172 CA TRP A 12 -8.384 4.584 -1.176 1.00 0.00 C ATOM 173 C TRP A 12 -8.197 3.263 -1.899 1.00 0.00 C ATOM 174 O TRP A 12 -7.773 3.229 -3.038 1.00 0.00 O ATOM 175 CB TRP A 12 -9.636 5.242 -1.718 1.00 0.00 C ATOM 176 CG TRP A 12 -10.779 4.224 -1.658 1.00 0.00 C ATOM 177 CD1 TRP A 12 -11.186 3.479 -2.687 1.00 0.00 C ATOM 178 CD2 TRP A 12 -11.506 3.982 -0.593 1.00 0.00 C ATOM 179 NE1 TRP A 12 -12.216 2.778 -2.179 1.00 0.00 N ATOM 180 CE2 TRP A 12 -12.483 3.043 -0.859 1.00 0.00 C ATOM 181 CE3 TRP A 12 -11.390 4.514 0.674 1.00 0.00 C ATOM 182 CZ2 TRP A 12 -13.348 2.648 0.132 1.00 0.00 C ATOM 183 CZ3 TRP A 12 -12.253 4.114 1.671 1.00 0.00 C ATOM 184 CH2 TRP A 12 -13.235 3.180 1.399 1.00 0.00 C ATOM 0 H TRP A 12 -7.402 6.338 -1.895 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.477 4.407 -0.104 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.884 6.127 -1.132 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.477 5.574 -2.744 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.784 3.446 -3.689 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.753 2.107 -2.728 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.623 5.244 0.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.117 1.920 -0.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.162 4.530 2.664 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.914 2.867 2.179 1.00 0.00 H new ATOM 195 N THR A 13 -8.516 2.201 -1.218 1.00 0.00 N ATOM 196 CA THR A 13 -8.408 0.868 -1.857 1.00 0.00 C ATOM 197 C THR A 13 -9.633 0.029 -1.477 1.00 0.00 C ATOM 198 O THR A 13 -10.040 0.003 -0.332 1.00 0.00 O ATOM 199 CB THR A 13 -7.121 0.170 -1.391 1.00 0.00 C ATOM 200 OG1 THR A 13 -7.306 -1.199 -1.735 1.00 0.00 O ATOM 201 CG2 THR A 13 -6.978 0.185 0.130 1.00 0.00 C ATOM 0 H THR A 13 -8.845 2.200 -0.252 1.00 0.00 H new ATOM 0 HA THR A 13 -8.370 0.981 -2.940 1.00 0.00 H new ATOM 0 HB THR A 13 -6.257 0.662 -1.837 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.516 -1.713 -1.467 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.054 -0.319 0.414 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.952 1.216 0.483 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.826 -0.331 0.580 1.00 0.00 H new ATOM 209 N LYS A 14 -10.213 -0.622 -2.439 1.00 0.00 N ATOM 210 CA LYS A 14 -11.411 -1.444 -2.122 1.00 0.00 C ATOM 211 C LYS A 14 -10.978 -2.825 -1.617 1.00 0.00 C ATOM 212 O LYS A 14 -11.779 -3.584 -1.109 1.00 0.00 O ATOM 213 CB LYS A 14 -12.276 -1.588 -3.372 1.00 0.00 C ATOM 214 CG LYS A 14 -13.465 -0.626 -3.262 1.00 0.00 C ATOM 215 CD LYS A 14 -14.124 -0.474 -4.631 1.00 0.00 C ATOM 216 CE LYS A 14 -15.627 -0.262 -4.443 1.00 0.00 C ATOM 217 NZ LYS A 14 -16.244 0.240 -5.702 1.00 0.00 N ATOM 0 H LYS A 14 -9.918 -0.624 -3.415 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.991 -0.952 -1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.691 -1.365 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.629 -2.615 -3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -14.187 -1.005 -2.539 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -13.129 0.345 -2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.689 0.370 -5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.942 -1.362 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -16.099 -1.200 -4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -15.802 0.450 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -17.265 0.379 -5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.806 1.145 -5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -16.093 -0.453 -6.463 1.00 0.00 H new ATOM 231 N CYS A 15 -9.714 -3.119 -1.771 1.00 0.00 N ATOM 232 CA CYS A 15 -9.199 -4.436 -1.295 1.00 0.00 C ATOM 233 C CYS A 15 -7.769 -4.283 -0.767 1.00 0.00 C ATOM 234 O CYS A 15 -6.817 -4.330 -1.522 1.00 0.00 O ATOM 235 CB CYS A 15 -9.202 -5.428 -2.453 1.00 0.00 C ATOM 236 SG CYS A 15 -8.047 -6.816 -2.351 1.00 0.00 S ATOM 0 H CYS A 15 -9.020 -2.509 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.840 -4.799 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.210 -5.833 -2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.990 -4.878 -3.370 1.00 0.00 H new ATOM 241 N GLY A 16 -7.647 -4.105 0.519 1.00 0.00 N ATOM 242 CA GLY A 16 -6.288 -3.948 1.108 1.00 0.00 C ATOM 243 C GLY A 16 -5.711 -5.310 1.493 1.00 0.00 C ATOM 244 O GLY A 16 -5.860 -6.276 0.771 1.00 0.00 O ATOM 0 H GLY A 16 -8.421 -4.062 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.629 -3.457 0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.338 -3.306 1.987 1.00 0.00 H new ATOM 248 N GLY A 17 -5.071 -5.356 2.635 1.00 0.00 N ATOM 249 CA GLY A 17 -4.470 -6.641 3.104 1.00 0.00 C ATOM 250 C GLY A 17 -2.947 -6.555 3.055 1.00 0.00 C ATOM 251 O GLY A 17 -2.358 -5.629 3.577 1.00 0.00 O ATOM 0 H GLY A 17 -4.939 -4.561 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.798 -6.855 4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.816 -7.463 2.478 1.00 0.00 H new ATOM 255 N CYS A 18 -2.337 -7.523 2.430 1.00 0.00 N ATOM 256 CA CYS A 18 -0.852 -7.500 2.335 1.00 0.00 C ATOM 257 C CYS A 18 -0.424 -6.642 1.143 1.00 0.00 C ATOM 258 O CYS A 18 -1.253 -6.143 0.406 1.00 0.00 O ATOM 259 CB CYS A 18 -0.337 -8.926 2.150 1.00 0.00 C ATOM 260 SG CYS A 18 -1.313 -10.266 2.875 1.00 0.00 S ATOM 0 H CYS A 18 -2.795 -8.319 1.986 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.436 -7.076 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.248 -9.115 1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.668 -8.978 2.568 1.00 0.00 H new ATOM 265 N GLU A 19 0.857 -6.487 0.974 1.00 0.00 N ATOM 266 CA GLU A 19 1.346 -5.660 -0.167 1.00 0.00 C ATOM 267 C GLU A 19 2.701 -6.181 -0.654 1.00 0.00 C ATOM 268 O GLU A 19 2.953 -7.369 -0.624 1.00 0.00 O ATOM 269 CB GLU A 19 1.484 -4.211 0.294 1.00 0.00 C ATOM 270 CG GLU A 19 1.210 -3.279 -0.892 1.00 0.00 C ATOM 271 CD GLU A 19 -0.298 -3.045 -1.016 1.00 0.00 C ATOM 272 OE1 GLU A 19 -0.886 -2.742 0.009 1.00 0.00 O ATOM 273 OE2 GLU A 19 -0.776 -3.182 -2.129 1.00 0.00 O ATOM 0 H GLU A 19 1.582 -6.891 1.567 1.00 0.00 H new ATOM 0 HA GLU A 19 0.634 -5.720 -0.990 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.783 -4.006 1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.485 -4.035 0.687 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.726 -2.330 -0.750 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.598 -3.718 -1.811 1.00 0.00 H new ATOM 280 N GLY A 20 3.542 -5.276 -1.097 1.00 0.00 N ATOM 281 CA GLY A 20 4.887 -5.694 -1.595 1.00 0.00 C ATOM 282 C GLY A 20 5.990 -4.879 -0.924 1.00 0.00 C ATOM 283 O GLY A 20 5.753 -4.178 0.041 1.00 0.00 O ATOM 0 H GLY A 20 3.355 -4.274 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.040 -6.755 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.937 -5.562 -2.676 1.00 0.00 H new ATOM 287 N THR A 21 7.177 -4.985 -1.455 1.00 0.00 N ATOM 288 CA THR A 21 8.314 -4.228 -0.860 1.00 0.00 C ATOM 289 C THR A 21 9.279 -3.772 -1.960 1.00 0.00 C ATOM 290 O THR A 21 8.991 -3.896 -3.133 1.00 0.00 O ATOM 291 CB THR A 21 9.056 -5.129 0.129 1.00 0.00 C ATOM 292 OG1 THR A 21 9.514 -6.227 -0.653 1.00 0.00 O ATOM 293 CG2 THR A 21 8.104 -5.734 1.156 1.00 0.00 C ATOM 0 H THR A 21 7.408 -5.557 -2.267 1.00 0.00 H new ATOM 0 HA THR A 21 7.928 -3.350 -0.343 1.00 0.00 H new ATOM 0 HB THR A 21 9.830 -4.560 0.643 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.006 -6.853 -0.081 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.665 -6.368 1.843 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.617 -4.935 1.715 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.349 -6.331 0.645 1.00 0.00 H new ATOM 301 N CYS A 22 10.411 -3.265 -1.554 1.00 0.00 N ATOM 302 CA CYS A 22 11.403 -2.790 -2.559 1.00 0.00 C ATOM 303 C CYS A 22 12.056 -3.990 -3.241 1.00 0.00 C ATOM 304 O CYS A 22 12.929 -3.839 -4.073 1.00 0.00 O ATOM 305 CB CYS A 22 12.469 -1.956 -1.853 1.00 0.00 C ATOM 306 SG CYS A 22 13.156 -0.546 -2.754 1.00 0.00 S ATOM 0 H CYS A 22 10.690 -3.160 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 22 10.901 -2.181 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.043 -1.585 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 22 13.292 -2.618 -1.586 1.00 0.00 H new ATOM 311 N ALA A 23 11.615 -5.163 -2.867 1.00 0.00 N ATOM 312 CA ALA A 23 12.195 -6.399 -3.470 1.00 0.00 C ATOM 313 C ALA A 23 11.093 -7.425 -3.778 1.00 0.00 C ATOM 314 O ALA A 23 11.345 -8.436 -4.405 1.00 0.00 O ATOM 315 CB ALA A 23 13.186 -7.004 -2.478 1.00 0.00 C ATOM 0 H ALA A 23 10.883 -5.318 -2.174 1.00 0.00 H new ATOM 0 HA ALA A 23 12.695 -6.141 -4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.620 -7.909 -2.903 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.978 -6.285 -2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.668 -7.251 -1.551 1.00 0.00 H new ATOM 321 N GLN A 24 9.892 -7.140 -3.336 1.00 0.00 N ATOM 322 CA GLN A 24 8.767 -8.093 -3.591 1.00 0.00 C ATOM 323 C GLN A 24 7.486 -7.319 -3.917 1.00 0.00 C ATOM 324 O GLN A 24 6.666 -7.080 -3.055 1.00 0.00 O ATOM 325 CB GLN A 24 8.541 -8.947 -2.341 1.00 0.00 C ATOM 326 CG GLN A 24 9.432 -10.192 -2.402 1.00 0.00 C ATOM 327 CD GLN A 24 9.786 -10.630 -0.979 1.00 0.00 C ATOM 328 OE1 GLN A 24 10.895 -10.439 -0.518 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.877 -11.222 -0.253 1.00 0.00 N ATOM 0 H GLN A 24 9.644 -6.299 -2.816 1.00 0.00 H new ATOM 0 HA GLN A 24 9.021 -8.732 -4.437 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.769 -8.368 -1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.493 -9.240 -2.273 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.916 -10.997 -2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.340 -9.976 -2.965 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.945 -11.384 -0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.098 -11.522 0.696 1.00 0.00 H new ATOM 338 N LYS A 25 7.344 -6.945 -5.156 1.00 0.00 N ATOM 339 CA LYS A 25 6.127 -6.183 -5.561 1.00 0.00 C ATOM 340 C LYS A 25 4.868 -6.810 -4.947 1.00 0.00 C ATOM 341 O LYS A 25 3.908 -6.120 -4.666 1.00 0.00 O ATOM 342 CB LYS A 25 6.007 -6.207 -7.082 1.00 0.00 C ATOM 343 CG LYS A 25 4.944 -5.184 -7.514 1.00 0.00 C ATOM 344 CD LYS A 25 5.627 -3.893 -7.982 1.00 0.00 C ATOM 345 CE LYS A 25 6.016 -4.034 -9.455 1.00 0.00 C ATOM 346 NZ LYS A 25 4.807 -4.281 -10.292 1.00 0.00 N ATOM 0 H LYS A 25 8.012 -7.131 -5.904 1.00 0.00 H new ATOM 0 HA LYS A 25 6.218 -5.157 -5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.967 -5.969 -7.540 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.730 -7.205 -7.423 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.335 -5.596 -8.318 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.272 -4.970 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.956 -3.044 -7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.512 -3.696 -7.377 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.521 -3.129 -9.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.722 -4.856 -9.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.922 -3.814 -11.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.687 -5.304 -10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.968 -3.898 -9.812 1.00 0.00 H new ATOM 360 N ILE A 26 4.893 -8.105 -4.772 1.00 0.00 N ATOM 361 CA ILE A 26 3.705 -8.786 -4.185 1.00 0.00 C ATOM 362 C ILE A 26 4.141 -9.884 -3.205 1.00 0.00 C ATOM 363 O ILE A 26 4.950 -10.730 -3.531 1.00 0.00 O ATOM 364 CB ILE A 26 2.895 -9.399 -5.323 1.00 0.00 C ATOM 365 CG1 ILE A 26 2.634 -8.314 -6.374 1.00 0.00 C ATOM 366 CG2 ILE A 26 1.557 -9.923 -4.788 1.00 0.00 C ATOM 367 CD1 ILE A 26 1.635 -8.838 -7.407 1.00 0.00 C ATOM 0 H ILE A 26 5.676 -8.714 -5.008 1.00 0.00 H new ATOM 0 HA ILE A 26 3.102 -8.063 -3.636 1.00 0.00 H new ATOM 0 HB ILE A 26 3.448 -10.228 -5.765 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.243 -7.416 -5.896 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.567 -8.034 -6.863 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.984 -10.359 -5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.741 -10.683 -4.028 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.993 -9.100 -4.349 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.448 -8.068 -8.155 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.044 -9.724 -7.892 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.700 -9.096 -6.910 1.00 0.00 H new ATOM 379 N VAL A 27 3.590 -9.839 -2.023 1.00 0.00 N ATOM 380 CA VAL A 27 3.943 -10.868 -1.003 1.00 0.00 C ATOM 381 C VAL A 27 2.881 -12.011 -1.050 1.00 0.00 C ATOM 382 O VAL A 27 1.701 -11.731 -1.110 1.00 0.00 O ATOM 383 CB VAL A 27 3.930 -10.192 0.376 1.00 0.00 C ATOM 384 CG1 VAL A 27 2.514 -9.702 0.682 1.00 0.00 C ATOM 385 CG2 VAL A 27 4.361 -11.186 1.460 1.00 0.00 C ATOM 0 H VAL A 27 2.914 -9.138 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 27 4.928 -11.292 -1.199 1.00 0.00 H new ATOM 0 HB VAL A 27 4.625 -9.353 0.366 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.499 -9.221 1.660 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.204 -8.986 -0.079 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.828 -10.549 0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.347 -10.693 2.432 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.674 -12.032 1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.369 -11.541 1.248 1.00 0.00 H new ATOM 395 N PRO A 28 3.308 -13.280 -1.023 1.00 0.00 N ATOM 396 CA PRO A 28 2.350 -14.395 -1.072 1.00 0.00 C ATOM 397 C PRO A 28 1.282 -14.259 0.021 1.00 0.00 C ATOM 398 O PRO A 28 1.590 -14.217 1.195 1.00 0.00 O ATOM 399 CB PRO A 28 3.186 -15.662 -0.854 1.00 0.00 C ATOM 400 CG PRO A 28 4.678 -15.226 -0.771 1.00 0.00 C ATOM 401 CD PRO A 28 4.723 -13.695 -0.932 1.00 0.00 C ATOM 0 HA PRO A 28 1.815 -14.417 -2.021 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.883 -16.169 0.062 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.037 -16.366 -1.673 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.112 -15.524 0.184 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.263 -15.711 -1.552 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.219 -13.223 -0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.277 -13.408 -1.826 1.00 0.00 H new ATOM 409 N CYS A 29 0.048 -14.192 -0.399 1.00 0.00 N ATOM 410 CA CYS A 29 -1.063 -14.063 0.588 1.00 0.00 C ATOM 411 C CYS A 29 -2.361 -14.616 -0.008 1.00 0.00 C ATOM 412 O CYS A 29 -3.095 -13.908 -0.669 1.00 0.00 O ATOM 413 CB CYS A 29 -1.254 -12.590 0.942 1.00 0.00 C ATOM 414 SG CYS A 29 -0.315 -11.941 2.345 1.00 0.00 S ATOM 0 H CYS A 29 -0.239 -14.221 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.813 -14.630 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.000 -11.997 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.313 -12.426 1.141 1.00 0.00 H new ATOM 419 N THR A 30 -2.617 -15.871 0.238 1.00 0.00 N ATOM 420 CA THR A 30 -3.860 -16.486 -0.309 1.00 0.00 C ATOM 421 C THR A 30 -5.097 -15.877 0.359 1.00 0.00 C ATOM 422 O THR A 30 -6.208 -16.296 0.111 1.00 0.00 O ATOM 423 CB THR A 30 -3.830 -17.995 -0.049 1.00 0.00 C ATOM 424 OG1 THR A 30 -3.224 -18.130 1.232 1.00 0.00 O ATOM 425 CG2 THR A 30 -2.894 -18.711 -1.018 1.00 0.00 C ATOM 0 H THR A 30 -2.026 -16.493 0.789 1.00 0.00 H new ATOM 0 HA THR A 30 -3.911 -16.293 -1.381 1.00 0.00 H new ATOM 0 HB THR A 30 -4.834 -18.410 -0.143 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.171 -19.079 1.470 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.898 -19.780 -0.804 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.232 -18.544 -2.041 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.883 -18.321 -0.902 1.00 0.00 H new ATOM 433 N ARG A 31 -4.875 -14.897 1.194 1.00 0.00 N ATOM 434 CA ARG A 31 -6.032 -14.250 1.881 1.00 0.00 C ATOM 435 C ARG A 31 -7.040 -13.748 0.844 1.00 0.00 C ATOM 436 O ARG A 31 -6.930 -14.060 -0.326 1.00 0.00 O ATOM 437 CB ARG A 31 -5.525 -13.077 2.720 1.00 0.00 C ATOM 438 CG ARG A 31 -4.686 -13.615 3.881 1.00 0.00 C ATOM 439 CD ARG A 31 -4.062 -12.439 4.638 1.00 0.00 C ATOM 440 NE ARG A 31 -3.080 -12.963 5.632 1.00 0.00 N ATOM 441 CZ ARG A 31 -3.123 -14.221 5.978 1.00 0.00 C ATOM 442 NH1 ARG A 31 -3.989 -14.598 6.878 1.00 0.00 N ATOM 443 NH2 ARG A 31 -2.299 -15.058 5.412 1.00 0.00 N ATOM 0 H ARG A 31 -3.957 -14.520 1.428 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.524 -14.977 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.927 -12.405 2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.365 -12.497 3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.309 -14.206 4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.905 -14.277 3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.567 -11.763 3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.837 -11.863 5.143 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.380 -12.342 6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.618 -13.914 7.299 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.037 -15.577 7.161 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.636 -14.726 4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.318 -16.045 5.669 1.00 0.00 H new ATOM 457 N GLU A 32 -7.999 -12.974 1.293 1.00 0.00 N ATOM 458 CA GLU A 32 -9.023 -12.445 0.346 1.00 0.00 C ATOM 459 C GLU A 32 -8.778 -10.958 0.087 1.00 0.00 C ATOM 460 O GLU A 32 -8.163 -10.591 -0.891 1.00 0.00 O ATOM 461 CB GLU A 32 -10.411 -12.637 0.956 1.00 0.00 C ATOM 462 CG GLU A 32 -10.650 -14.128 1.199 1.00 0.00 C ATOM 463 CD GLU A 32 -9.836 -14.579 2.413 1.00 0.00 C ATOM 464 OE1 GLU A 32 -9.919 -13.881 3.411 1.00 0.00 O ATOM 465 OE2 GLU A 32 -9.176 -15.597 2.276 1.00 0.00 O ATOM 0 H GLU A 32 -8.114 -12.689 2.266 1.00 0.00 H new ATOM 0 HA GLU A 32 -8.956 -12.983 -0.599 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.489 -12.086 1.893 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.174 -12.238 0.287 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.710 -14.315 1.368 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.361 -14.703 0.319 1.00 0.00 H new ATOM 472 N CYS A 33 -9.250 -10.139 0.985 1.00 0.00 N ATOM 473 CA CYS A 33 -9.074 -8.660 0.815 1.00 0.00 C ATOM 474 C CYS A 33 -9.565 -7.926 2.070 1.00 0.00 C ATOM 475 O CYS A 33 -10.662 -8.166 2.537 1.00 0.00 O ATOM 476 CB CYS A 33 -9.905 -8.185 -0.384 1.00 0.00 C ATOM 477 SG CYS A 33 -9.223 -8.429 -2.045 1.00 0.00 S ATOM 0 H CYS A 33 -9.749 -10.423 1.828 1.00 0.00 H new ATOM 0 HA CYS A 33 -8.018 -8.446 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.870 -8.690 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.097 -7.120 -0.256 1.00 0.00 H new ATOM 482 N LYS A 34 -8.750 -7.049 2.594 1.00 0.00 N ATOM 483 CA LYS A 34 -9.186 -6.295 3.808 1.00 0.00 C ATOM 484 C LYS A 34 -10.358 -5.361 3.425 1.00 0.00 C ATOM 485 O LYS A 34 -10.512 -5.016 2.270 1.00 0.00 O ATOM 486 CB LYS A 34 -8.014 -5.459 4.326 1.00 0.00 C ATOM 487 CG LYS A 34 -7.345 -6.187 5.497 1.00 0.00 C ATOM 488 CD LYS A 34 -6.180 -5.341 6.018 1.00 0.00 C ATOM 489 CE LYS A 34 -6.661 -4.506 7.207 1.00 0.00 C ATOM 490 NZ LYS A 34 -7.031 -5.388 8.351 1.00 0.00 N ATOM 0 H LYS A 34 -7.819 -6.824 2.243 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.509 -6.989 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.291 -5.292 3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.366 -4.479 4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.068 -6.361 6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.985 -7.164 5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.353 -5.984 6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.805 -4.690 5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.877 -3.814 7.513 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.520 -3.904 6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.832 -4.898 9.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.044 -5.616 8.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.475 -6.266 8.306 1.00 0.00 H new ATOM 504 N PRO A 35 -11.169 -4.966 4.398 1.00 0.00 N ATOM 505 CA PRO A 35 -12.303 -4.080 4.120 1.00 0.00 C ATOM 506 C PRO A 35 -11.814 -2.782 3.422 1.00 0.00 C ATOM 507 O PRO A 35 -10.666 -2.409 3.557 1.00 0.00 O ATOM 508 CB PRO A 35 -12.909 -3.755 5.491 1.00 0.00 C ATOM 509 CG PRO A 35 -12.091 -4.542 6.559 1.00 0.00 C ATOM 510 CD PRO A 35 -11.017 -5.354 5.811 1.00 0.00 C ATOM 0 HA PRO A 35 -13.031 -4.545 3.455 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -12.865 -2.684 5.686 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -13.960 -4.042 5.524 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -11.628 -3.857 7.270 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.742 -5.203 7.131 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -10.018 -5.122 6.180 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.166 -6.425 5.945 1.00 0.00 H new ATOM 518 N PRO A 36 -12.702 -2.117 2.687 1.00 0.00 N ATOM 519 CA PRO A 36 -12.342 -0.870 1.991 1.00 0.00 C ATOM 520 C PRO A 36 -11.820 0.186 2.973 1.00 0.00 C ATOM 521 O PRO A 36 -12.448 0.472 3.973 1.00 0.00 O ATOM 522 CB PRO A 36 -13.643 -0.380 1.350 1.00 0.00 C ATOM 523 CG PRO A 36 -14.750 -1.421 1.672 1.00 0.00 C ATOM 524 CD PRO A 36 -14.101 -2.545 2.496 1.00 0.00 C ATOM 0 HA PRO A 36 -11.550 -1.040 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.915 0.601 1.740 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.521 -0.272 0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.563 -0.956 2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.181 -1.819 0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.608 -2.677 3.452 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.154 -3.500 1.973 1.00 0.00 H new ATOM 532 N ARG A 37 -10.681 0.745 2.661 1.00 0.00 N ATOM 533 CA ARG A 37 -10.101 1.794 3.556 1.00 0.00 C ATOM 534 C ARG A 37 -8.831 2.377 2.921 1.00 0.00 C ATOM 535 O ARG A 37 -8.287 1.812 1.994 1.00 0.00 O ATOM 536 CB ARG A 37 -9.744 1.171 4.912 1.00 0.00 C ATOM 537 CG ARG A 37 -9.887 2.234 6.003 1.00 0.00 C ATOM 538 CD ARG A 37 -9.218 1.732 7.283 1.00 0.00 C ATOM 539 NE ARG A 37 -9.938 0.519 7.760 1.00 0.00 N ATOM 540 CZ ARG A 37 -9.799 0.142 9.000 1.00 0.00 C ATOM 541 NH1 ARG A 37 -8.602 -0.112 9.451 1.00 0.00 N ATOM 542 NH2 ARG A 37 -10.863 0.031 9.749 1.00 0.00 N ATOM 0 H ARG A 37 -10.129 0.524 1.832 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.835 2.588 3.696 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.399 0.326 5.122 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -8.724 0.786 4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.427 3.168 5.680 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -10.941 2.444 6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.170 1.498 7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.239 2.508 8.048 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.533 -0.011 7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.794 -0.014 8.836 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.474 -0.408 10.419 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.783 0.238 9.361 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.774 -0.263 10.722 1.00 0.00 H new ATOM 556 N CYS A 38 -8.399 3.504 3.420 1.00 0.00 N ATOM 557 CA CYS A 38 -7.151 4.115 2.865 1.00 0.00 C ATOM 558 C CYS A 38 -5.960 3.188 3.129 1.00 0.00 C ATOM 559 O CYS A 38 -5.781 2.710 4.233 1.00 0.00 O ATOM 560 CB CYS A 38 -6.905 5.466 3.538 1.00 0.00 C ATOM 561 SG CYS A 38 -7.801 6.898 2.885 1.00 0.00 S ATOM 0 H CYS A 38 -8.846 4.023 4.176 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.265 4.257 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.154 5.366 4.595 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.838 5.682 3.481 1.00 0.00 H new ATOM 566 N GLU A 39 -5.169 2.946 2.116 1.00 0.00 N ATOM 567 CA GLU A 39 -3.994 2.041 2.317 1.00 0.00 C ATOM 568 C GLU A 39 -2.997 2.178 1.165 1.00 0.00 C ATOM 569 O GLU A 39 -3.060 3.109 0.386 1.00 0.00 O ATOM 570 CB GLU A 39 -4.485 0.595 2.390 1.00 0.00 C ATOM 571 CG GLU A 39 -3.779 -0.123 3.546 1.00 0.00 C ATOM 572 CD GLU A 39 -3.949 -1.636 3.385 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.972 -2.119 3.842 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.044 -2.224 2.816 1.00 0.00 O ATOM 0 H GLU A 39 -5.280 3.326 1.176 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.492 2.319 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.565 0.573 2.538 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.282 0.082 1.450 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.720 0.136 3.557 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.196 0.202 4.499 1.00 0.00 H new ATOM 581 N CYS A 40 -2.093 1.240 1.087 1.00 0.00 N ATOM 582 CA CYS A 40 -1.069 1.286 0.001 1.00 0.00 C ATOM 583 C CYS A 40 -1.625 0.664 -1.286 1.00 0.00 C ATOM 584 O CYS A 40 -2.658 0.025 -1.273 1.00 0.00 O ATOM 585 CB CYS A 40 0.165 0.505 0.456 1.00 0.00 C ATOM 586 SG CYS A 40 1.786 1.130 -0.053 1.00 0.00 S ATOM 0 H CYS A 40 -2.018 0.447 1.724 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.804 2.324 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.150 0.457 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.069 -0.518 0.091 1.00 0.00 H new ATOM 591 N ILE A 41 -0.921 0.872 -2.371 1.00 0.00 N ATOM 592 CA ILE A 41 -1.381 0.302 -3.677 1.00 0.00 C ATOM 593 C ILE A 41 -0.194 -0.313 -4.429 1.00 0.00 C ATOM 594 O ILE A 41 0.633 0.394 -4.972 1.00 0.00 O ATOM 595 CB ILE A 41 -1.992 1.418 -4.529 1.00 0.00 C ATOM 596 CG1 ILE A 41 -3.073 2.145 -3.720 1.00 0.00 C ATOM 597 CG2 ILE A 41 -2.620 0.809 -5.785 1.00 0.00 C ATOM 598 CD1 ILE A 41 -2.469 3.408 -3.094 1.00 0.00 C ATOM 0 H ILE A 41 -0.054 1.408 -2.410 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.125 -0.471 -3.487 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.215 2.126 -4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.911 2.409 -4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.464 1.490 -2.942 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.056 1.601 -6.394 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.853 0.289 -6.360 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.398 0.103 -5.497 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.233 3.929 -2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.645 3.130 -2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.099 4.064 -3.882 1.00 0.00 H new ATOM 610 N ALA A 42 -0.136 -1.616 -4.449 1.00 0.00 N ATOM 611 CA ALA A 42 0.995 -2.288 -5.160 1.00 0.00 C ATOM 612 C ALA A 42 0.786 -2.222 -6.676 1.00 0.00 C ATOM 613 O ALA A 42 1.721 -2.005 -7.423 1.00 0.00 O ATOM 614 CB ALA A 42 1.063 -3.752 -4.721 1.00 0.00 C ATOM 0 H ALA A 42 -0.813 -2.241 -4.010 1.00 0.00 H new ATOM 0 HA ALA A 42 1.926 -1.778 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.886 -4.248 -5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.226 -3.802 -3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.126 -4.250 -4.970 1.00 0.00 H new ATOM 620 N SER A 43 -0.433 -2.405 -7.097 1.00 0.00 N ATOM 621 CA SER A 43 -0.718 -2.363 -8.560 1.00 0.00 C ATOM 622 C SER A 43 -0.230 -1.041 -9.157 1.00 0.00 C ATOM 623 O SER A 43 -0.214 -0.872 -10.360 1.00 0.00 O ATOM 624 CB SER A 43 -2.224 -2.493 -8.780 1.00 0.00 C ATOM 625 OG SER A 43 -2.653 -3.357 -7.739 1.00 0.00 O ATOM 0 H SER A 43 -1.240 -2.581 -6.498 1.00 0.00 H new ATOM 0 HA SER A 43 -0.197 -3.185 -9.050 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.720 -1.524 -8.724 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.449 -2.910 -9.762 1.00 0.00 H new ATOM 0 HG SER A 43 -3.621 -3.494 -7.806 1.00 0.00 H new ATOM 631 N ALA A 44 0.164 -0.136 -8.301 1.00 0.00 N ATOM 632 CA ALA A 44 0.653 1.186 -8.798 1.00 0.00 C ATOM 633 C ALA A 44 2.181 1.243 -8.740 1.00 0.00 C ATOM 634 O ALA A 44 2.823 1.692 -9.669 1.00 0.00 O ATOM 635 CB ALA A 44 0.070 2.294 -7.925 1.00 0.00 C ATOM 0 H ALA A 44 0.169 -0.252 -7.288 1.00 0.00 H new ATOM 0 HA ALA A 44 0.335 1.319 -9.832 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.423 3.262 -8.282 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.018 2.263 -7.976 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.389 2.150 -6.893 1.00 0.00 H new ATOM 641 N GLY A 45 2.728 0.779 -7.645 1.00 0.00 N ATOM 642 CA GLY A 45 4.216 0.794 -7.493 1.00 0.00 C ATOM 643 C GLY A 45 4.610 1.332 -6.115 1.00 0.00 C ATOM 644 O GLY A 45 5.698 1.850 -5.935 1.00 0.00 O ATOM 0 H GLY A 45 2.213 0.393 -6.854 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.611 -0.214 -7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.661 1.413 -8.272 1.00 0.00 H new ATOM 648 N PHE A 46 3.719 1.201 -5.167 1.00 0.00 N ATOM 649 CA PHE A 46 4.029 1.700 -3.794 1.00 0.00 C ATOM 650 C PHE A 46 4.541 0.553 -2.915 1.00 0.00 C ATOM 651 O PHE A 46 3.908 -0.481 -2.815 1.00 0.00 O ATOM 652 CB PHE A 46 2.761 2.282 -3.172 1.00 0.00 C ATOM 653 CG PHE A 46 2.411 3.603 -3.862 1.00 0.00 C ATOM 654 CD1 PHE A 46 3.015 4.784 -3.466 1.00 0.00 C ATOM 655 CD2 PHE A 46 1.482 3.637 -4.890 1.00 0.00 C ATOM 656 CE1 PHE A 46 2.695 5.975 -4.089 1.00 0.00 C ATOM 657 CE2 PHE A 46 1.166 4.829 -5.508 1.00 0.00 C ATOM 658 CZ PHE A 46 1.772 5.996 -5.106 1.00 0.00 C ATOM 0 H PHE A 46 2.799 0.775 -5.281 1.00 0.00 H new ATOM 0 HA PHE A 46 4.800 2.468 -3.861 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.936 1.577 -3.275 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.909 2.446 -2.105 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.740 4.774 -2.666 1.00 0.00 H new ATOM 0 HD2 PHE A 46 1.002 2.724 -5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 46 3.172 6.892 -3.775 1.00 0.00 H new ATOM 0 HE2 PHE A 46 0.442 4.846 -6.309 1.00 0.00 H new ATOM 0 HZ PHE A 46 1.522 6.929 -5.590 1.00 0.00 H new ATOM 668 N VAL A 47 5.675 0.767 -2.296 1.00 0.00 N ATOM 669 CA VAL A 47 6.253 -0.291 -1.408 1.00 0.00 C ATOM 670 C VAL A 47 6.178 0.153 0.051 1.00 0.00 C ATOM 671 O VAL A 47 6.235 1.330 0.345 1.00 0.00 O ATOM 672 CB VAL A 47 7.710 -0.529 -1.790 1.00 0.00 C ATOM 673 CG1 VAL A 47 7.758 -1.192 -3.161 1.00 0.00 C ATOM 674 CG2 VAL A 47 8.454 0.806 -1.852 1.00 0.00 C ATOM 0 H VAL A 47 6.224 1.624 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 47 5.683 -1.212 -1.531 1.00 0.00 H new ATOM 0 HB VAL A 47 8.182 -1.170 -1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.796 -1.367 -3.444 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.227 -2.143 -3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.286 -0.541 -3.897 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.494 0.630 -2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.986 1.449 -2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.412 1.292 -0.877 1.00 0.00 H new ATOM 684 N ARG A 48 6.054 -0.802 0.936 1.00 0.00 N ATOM 685 CA ARG A 48 5.966 -0.449 2.381 1.00 0.00 C ATOM 686 C ARG A 48 7.311 -0.656 3.080 1.00 0.00 C ATOM 687 O ARG A 48 7.942 -1.684 2.930 1.00 0.00 O ATOM 688 CB ARG A 48 4.911 -1.331 3.042 1.00 0.00 C ATOM 689 CG ARG A 48 3.794 -1.606 2.033 1.00 0.00 C ATOM 690 CD ARG A 48 2.490 -1.849 2.787 1.00 0.00 C ATOM 691 NE ARG A 48 2.692 -2.958 3.760 1.00 0.00 N ATOM 692 CZ ARG A 48 1.982 -2.985 4.855 1.00 0.00 C ATOM 693 NH1 ARG A 48 2.112 -2.015 5.714 1.00 0.00 N ATOM 694 NH2 ARG A 48 1.165 -3.984 5.050 1.00 0.00 N ATOM 0 H ARG A 48 6.010 -1.799 0.723 1.00 0.00 H new ATOM 0 HA ARG A 48 5.693 0.603 2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.357 -2.268 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.507 -0.838 3.926 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.684 -0.761 1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 48 4.043 -2.474 1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.182 -0.943 3.308 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.693 -2.102 2.088 1.00 0.00 H new ATOM 0 HE ARG A 48 3.378 -3.689 3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.761 -1.251 5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.565 -2.020 6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 48 1.090 -4.725 4.353 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.601 -4.024 5.899 1.00 0.00 H new ATOM 708 N ASP A 49 7.723 0.333 3.831 1.00 0.00 N ATOM 709 CA ASP A 49 9.017 0.209 4.558 1.00 0.00 C ATOM 710 C ASP A 49 8.807 -0.598 5.838 1.00 0.00 C ATOM 711 O ASP A 49 7.708 -0.670 6.350 1.00 0.00 O ATOM 712 CB ASP A 49 9.535 1.599 4.914 1.00 0.00 C ATOM 713 CG ASP A 49 11.010 1.501 5.308 1.00 0.00 C ATOM 714 OD1 ASP A 49 11.804 1.329 4.398 1.00 0.00 O ATOM 715 OD2 ASP A 49 11.259 1.604 6.498 1.00 0.00 O ATOM 0 H ASP A 49 7.224 1.212 3.970 1.00 0.00 H new ATOM 0 HA ASP A 49 9.743 -0.299 3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.417 2.272 4.065 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.954 2.017 5.736 1.00 0.00 H new ATOM 720 N ALA A 50 9.869 -1.176 6.333 1.00 0.00 N ATOM 721 CA ALA A 50 9.755 -1.995 7.572 1.00 0.00 C ATOM 722 C ALA A 50 8.914 -1.264 8.614 1.00 0.00 C ATOM 723 O ALA A 50 8.251 -1.878 9.427 1.00 0.00 O ATOM 724 CB ALA A 50 11.154 -2.253 8.132 1.00 0.00 C ATOM 0 H ALA A 50 10.806 -1.116 5.934 1.00 0.00 H new ATOM 0 HA ALA A 50 9.270 -2.942 7.333 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.078 -2.852 9.039 1.00 0.00 H new ATOM 0 HB2 ALA A 50 11.749 -2.789 7.392 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.634 -1.302 8.364 1.00 0.00 H new ATOM 730 N GLN A 51 8.960 0.035 8.571 1.00 0.00 N ATOM 731 CA GLN A 51 8.167 0.827 9.555 1.00 0.00 C ATOM 732 C GLN A 51 6.691 0.810 9.164 1.00 0.00 C ATOM 733 O GLN A 51 5.910 1.606 9.643 1.00 0.00 O ATOM 734 CB GLN A 51 8.675 2.269 9.562 1.00 0.00 C ATOM 735 CG GLN A 51 10.166 2.275 9.900 1.00 0.00 C ATOM 736 CD GLN A 51 10.468 3.452 10.828 1.00 0.00 C ATOM 737 OE1 GLN A 51 10.667 4.568 10.390 1.00 0.00 O ATOM 738 NE2 GLN A 51 10.509 3.247 12.116 1.00 0.00 N ATOM 0 H GLN A 51 9.506 0.582 7.905 1.00 0.00 H new ATOM 0 HA GLN A 51 8.279 0.390 10.547 1.00 0.00 H new ATOM 0 HB2 GLN A 51 8.509 2.731 8.589 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.122 2.859 10.293 1.00 0.00 H new ATOM 0 HG2 GLN A 51 10.446 1.337 10.380 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.757 2.355 8.988 1.00 0.00 H new ATOM 0 HE21 GLN A 51 10.343 2.312 12.489 1.00 0.00 H new ATOM 0 HE22 GLN A 51 10.707 4.021 12.750 1.00 0.00 H new ATOM 747 N GLY A 52 6.338 -0.111 8.310 1.00 0.00 N ATOM 748 CA GLY A 52 4.924 -0.180 7.860 1.00 0.00 C ATOM 749 C GLY A 52 4.526 1.146 7.218 1.00 0.00 C ATOM 750 O GLY A 52 3.394 1.573 7.319 1.00 0.00 O ATOM 0 H GLY A 52 6.962 -0.811 7.909 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.798 -0.994 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.272 -0.396 8.707 1.00 0.00 H new ATOM 754 N ASN A 53 5.476 1.771 6.562 1.00 0.00 N ATOM 755 CA ASN A 53 5.180 3.090 5.910 1.00 0.00 C ATOM 756 C ASN A 53 5.055 2.928 4.391 1.00 0.00 C ATOM 757 O ASN A 53 5.990 2.528 3.729 1.00 0.00 O ATOM 758 CB ASN A 53 6.315 4.067 6.215 1.00 0.00 C ATOM 759 CG ASN A 53 6.173 4.585 7.645 1.00 0.00 C ATOM 760 OD1 ASN A 53 5.783 3.764 8.577 1.00 0.00 O flip ATOM 761 ND2 ASN A 53 6.415 5.741 7.926 1.00 0.00 N flip ATOM 0 H ASN A 53 6.431 1.432 6.450 1.00 0.00 H new ATOM 0 HA ASN A 53 4.237 3.470 6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.278 3.572 6.090 1.00 0.00 H new ATOM 0 HB3 ASN A 53 6.291 4.899 5.512 1.00 0.00 H new ATOM 0 HD21 ASN A 53 6.721 6.389 7.200 1.00 0.00 H new ATOM 0 HD22 ASN A 53 6.312 6.064 8.888 1.00 0.00 H new ATOM 768 N CYS A 54 3.900 3.254 3.875 1.00 0.00 N ATOM 769 CA CYS A 54 3.694 3.132 2.400 1.00 0.00 C ATOM 770 C CYS A 54 4.439 4.254 1.672 1.00 0.00 C ATOM 771 O CYS A 54 4.244 5.418 1.955 1.00 0.00 O ATOM 772 CB CYS A 54 2.202 3.226 2.092 1.00 0.00 C ATOM 773 SG CYS A 54 1.706 3.105 0.355 1.00 0.00 S ATOM 0 H CYS A 54 3.097 3.596 4.403 1.00 0.00 H new ATOM 0 HA CYS A 54 4.081 2.171 2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.693 2.436 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.836 4.175 2.482 1.00 0.00 H new ATOM 778 N ILE A 55 5.278 3.879 0.742 1.00 0.00 N ATOM 779 CA ILE A 55 6.050 4.915 -0.008 1.00 0.00 C ATOM 780 C ILE A 55 6.351 4.432 -1.431 1.00 0.00 C ATOM 781 O ILE A 55 6.417 3.249 -1.687 1.00 0.00 O ATOM 782 CB ILE A 55 7.367 5.179 0.720 1.00 0.00 C ATOM 783 CG1 ILE A 55 8.123 3.854 0.877 1.00 0.00 C ATOM 784 CG2 ILE A 55 7.076 5.767 2.100 1.00 0.00 C ATOM 785 CD1 ILE A 55 9.368 4.077 1.739 1.00 0.00 C ATOM 0 H ILE A 55 5.461 2.913 0.471 1.00 0.00 H new ATOM 0 HA ILE A 55 5.458 5.829 -0.063 1.00 0.00 H new ATOM 0 HB ILE A 55 7.971 5.883 0.148 1.00 0.00 H new ATOM 0 HG12 ILE A 55 7.477 3.107 1.338 1.00 0.00 H new ATOM 0 HG13 ILE A 55 8.409 3.468 -0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 55 8.015 5.956 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 55 6.528 6.703 1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 55 6.477 5.062 2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 55 9.906 3.136 1.851 1.00 0.00 H new ATOM 0 HD12 ILE A 55 10.016 4.811 1.259 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.070 4.444 2.721 1.00 0.00 H new ATOM 797 N LYS A 56 6.529 5.367 -2.325 1.00 0.00 N ATOM 798 CA LYS A 56 6.834 4.989 -3.738 1.00 0.00 C ATOM 799 C LYS A 56 8.084 4.100 -3.798 1.00 0.00 C ATOM 800 O LYS A 56 8.852 4.038 -2.859 1.00 0.00 O ATOM 801 CB LYS A 56 7.079 6.258 -4.554 1.00 0.00 C ATOM 802 CG LYS A 56 5.823 7.130 -4.519 1.00 0.00 C ATOM 803 CD LYS A 56 6.163 8.524 -5.053 1.00 0.00 C ATOM 804 CE LYS A 56 4.879 9.348 -5.159 1.00 0.00 C ATOM 805 NZ LYS A 56 5.109 10.736 -4.665 1.00 0.00 N ATOM 0 H LYS A 56 6.477 6.369 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 56 5.989 4.436 -4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.929 6.807 -4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.328 6.000 -5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.035 6.679 -5.122 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.443 7.201 -3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.873 9.018 -4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 56 6.641 8.446 -6.029 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.542 9.375 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.087 8.875 -4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.228 11.283 -4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.410 10.705 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.850 11.190 -5.237 1.00 0.00 H new ATOM 819 N PHE A 57 8.258 3.431 -4.908 1.00 0.00 N ATOM 820 CA PHE A 57 9.451 2.545 -5.060 1.00 0.00 C ATOM 821 C PHE A 57 10.743 3.374 -5.027 1.00 0.00 C ATOM 822 O PHE A 57 11.717 2.985 -4.409 1.00 0.00 O ATOM 823 CB PHE A 57 9.355 1.811 -6.397 1.00 0.00 C ATOM 824 CG PHE A 57 9.652 0.324 -6.185 1.00 0.00 C ATOM 825 CD1 PHE A 57 10.950 -0.112 -5.976 1.00 0.00 C ATOM 826 CD2 PHE A 57 8.626 -0.605 -6.199 1.00 0.00 C ATOM 827 CE1 PHE A 57 11.214 -1.453 -5.786 1.00 0.00 C ATOM 828 CE2 PHE A 57 8.895 -1.945 -6.010 1.00 0.00 C ATOM 829 CZ PHE A 57 10.187 -2.367 -5.803 1.00 0.00 C ATOM 0 H PHE A 57 7.630 3.459 -5.711 1.00 0.00 H new ATOM 0 HA PHE A 57 9.473 1.830 -4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 57 8.359 1.937 -6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 57 10.062 2.236 -7.109 1.00 0.00 H new ATOM 0 HD1 PHE A 57 11.760 0.602 -5.962 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.609 -0.279 -6.359 1.00 0.00 H new ATOM 0 HE1 PHE A 57 12.229 -1.785 -5.624 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.089 -2.664 -6.025 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.395 -3.416 -5.654 1.00 0.00 H new ATOM 839 N GLU A 58 10.723 4.498 -5.689 1.00 0.00 N ATOM 840 CA GLU A 58 11.945 5.357 -5.714 1.00 0.00 C ATOM 841 C GLU A 58 12.127 6.079 -4.374 1.00 0.00 C ATOM 842 O GLU A 58 13.002 6.913 -4.234 1.00 0.00 O ATOM 843 CB GLU A 58 11.804 6.392 -6.831 1.00 0.00 C ATOM 844 CG GLU A 58 12.307 5.784 -8.142 1.00 0.00 C ATOM 845 CD GLU A 58 11.624 4.434 -8.368 1.00 0.00 C ATOM 846 OE1 GLU A 58 12.126 3.472 -7.809 1.00 0.00 O ATOM 847 OE2 GLU A 58 10.638 4.440 -9.087 1.00 0.00 O ATOM 0 H GLU A 58 9.923 4.858 -6.209 1.00 0.00 H new ATOM 0 HA GLU A 58 12.816 4.726 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.762 6.696 -6.933 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.375 7.288 -6.588 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.094 6.456 -8.973 1.00 0.00 H new ATOM 0 HG3 GLU A 58 13.389 5.656 -8.105 1.00 0.00 H new ATOM 854 N ASP A 59 11.299 5.740 -3.419 1.00 0.00 N ATOM 855 CA ASP A 59 11.405 6.394 -2.076 1.00 0.00 C ATOM 856 C ASP A 59 11.938 5.398 -1.042 1.00 0.00 C ATOM 857 O ASP A 59 11.758 5.580 0.147 1.00 0.00 O ATOM 858 CB ASP A 59 10.019 6.877 -1.649 1.00 0.00 C ATOM 859 CG ASP A 59 9.601 8.053 -2.535 1.00 0.00 C ATOM 860 OD1 ASP A 59 9.955 8.006 -3.701 1.00 0.00 O ATOM 861 OD2 ASP A 59 8.952 8.933 -1.995 1.00 0.00 O ATOM 0 H ASP A 59 10.559 5.044 -3.508 1.00 0.00 H new ATOM 0 HA ASP A 59 12.093 7.237 -2.139 1.00 0.00 H new ATOM 0 HB2 ASP A 59 9.296 6.066 -1.735 1.00 0.00 H new ATOM 0 HB3 ASP A 59 10.033 7.182 -0.603 1.00 0.00 H new ATOM 866 N CYS A 60 12.585 4.368 -1.513 1.00 0.00 N ATOM 867 CA CYS A 60 13.132 3.354 -0.565 1.00 0.00 C ATOM 868 C CYS A 60 14.382 3.924 0.158 1.00 0.00 C ATOM 869 O CYS A 60 15.085 4.746 -0.395 1.00 0.00 O ATOM 870 CB CYS A 60 13.533 2.112 -1.362 1.00 0.00 C ATOM 871 SG CYS A 60 12.200 1.051 -1.972 1.00 0.00 S ATOM 0 H CYS A 60 12.758 4.184 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 60 12.377 3.101 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.124 2.437 -2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.187 1.506 -0.735 1.00 0.00 H new