USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 410 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 38 CYS SG : rot 155:sc= -0.244 USER MOD Set 1.2: A 40 LYS NZ :NH3+ 154:sc= -0.419 (180deg=-1.56!) USER MOD Set 1.3: A 41 CYS SG : rot -53:sc= 0.597 USER MOD Set 1.4: A 59 CYS SG : rot -41:sc= -3.4! USER MOD Set 1.5: A 62 CYS SG : rot 180:sc= 0.441 USER MOD Set 2.1: A 11 CYS SG : rot 152:sc= 0.00186 USER MOD Set 2.2: A 14 CYS SG : rot -56:sc= 0.613 USER MOD Set 2.3: A 32 HIS : no HE2:sc= -6.41! C(o=-6.1!,f=-14!) USER MOD Set 2.4: A 35 CYS SG : rot -179:sc= -0.306 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -49:sc= 1.24 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 34:sc= 0.53 USER MOD Single : A 47 SER OG : rot 180:sc= -1.6 USER MOD Single : A 48 THR OG1 : rot -21:sc= 0.625 USER MOD Single : A 49 THR OG1 : rot 48:sc= 0.793 USER MOD Single : A 53 LYS NZ :NH3+ 160:sc= -0.0497 (180deg=-0.401) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -153:sc= -0.197 (180deg=-1.24!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -164:sc=-0.00486 (180deg=-0.11) USER MOD Single : A 66 ASN :FLIP amide:sc= -0.021 F(o=-1.2,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -14.669 -3.432 -9.733 1.00 0.00 N ATOM 123 CA GLY A 10 -13.792 -4.190 -10.618 1.00 0.00 C ATOM 124 C GLY A 10 -12.346 -3.738 -10.453 1.00 0.00 C ATOM 125 O GLY A 10 -12.059 -2.781 -9.737 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.874 -5.254 -10.397 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.105 -4.055 -11.653 1.00 0.00 H new ATOM 129 N CYS A 11 -11.437 -4.479 -11.082 1.00 0.00 N ATOM 130 CA CYS A 11 -10.012 -4.342 -10.805 1.00 0.00 C ATOM 131 C CYS A 11 -9.259 -4.033 -12.117 1.00 0.00 C ATOM 132 O CYS A 11 -8.774 -4.946 -12.807 1.00 0.00 O ATOM 133 CB CYS A 11 -9.454 -5.596 -10.144 1.00 0.00 C ATOM 134 SG CYS A 11 -7.866 -5.364 -9.310 1.00 0.00 S ATOM 0 H CYS A 11 -11.663 -5.180 -11.787 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.870 -3.517 -10.107 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.180 -5.962 -9.419 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.342 -6.371 -10.902 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.757 -6.220 -8.338 1.00 0.00 H new ATOM 139 N PRO A 12 -8.939 -2.736 -12.296 1.00 0.00 N ATOM 140 CA PRO A 12 -8.062 -2.269 -13.397 1.00 0.00 C ATOM 141 C PRO A 12 -6.659 -2.872 -13.357 1.00 0.00 C ATOM 142 O PRO A 12 -5.859 -2.663 -14.267 1.00 0.00 O ATOM 143 CB PRO A 12 -8.054 -0.748 -13.333 1.00 0.00 C ATOM 144 CG PRO A 12 -9.038 -0.304 -12.291 1.00 0.00 C ATOM 145 CD PRO A 12 -9.396 -1.557 -11.503 1.00 0.00 C ATOM 0 HA PRO A 12 -8.455 -2.611 -14.355 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.056 -0.386 -13.088 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.317 -0.328 -14.304 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.604 0.457 -11.642 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.923 0.136 -12.750 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.915 -1.544 -10.525 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.471 -1.606 -11.329 1.00 0.00 H new ATOM 153 N ARG A 13 -6.335 -3.490 -12.226 1.00 0.00 N ATOM 154 CA ARG A 13 -4.956 -3.846 -11.912 1.00 0.00 C ATOM 155 C ARG A 13 -4.586 -5.172 -12.567 1.00 0.00 C ATOM 156 O ARG A 13 -3.577 -5.269 -13.265 1.00 0.00 O ATOM 157 CB ARG A 13 -4.721 -3.926 -10.399 1.00 0.00 C ATOM 158 CG ARG A 13 -3.758 -2.881 -9.851 1.00 0.00 C ATOM 159 CD ARG A 13 -2.809 -3.472 -8.864 1.00 0.00 C ATOM 160 NE ARG A 13 -1.441 -3.488 -9.361 1.00 0.00 N ATOM 161 CZ ARG A 13 -0.933 -4.496 -10.074 1.00 0.00 C ATOM 162 NH1 ARG A 13 -1.586 -5.645 -10.215 1.00 0.00 N ATOM 163 NH2 ARG A 13 0.279 -4.365 -10.615 1.00 0.00 N ATOM 0 H ARG A 13 -7.011 -3.755 -11.510 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.317 -3.058 -12.310 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.679 -3.821 -9.890 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.338 -4.917 -10.156 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.198 -2.435 -10.673 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.323 -2.078 -9.378 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.850 -2.902 -7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.120 -4.489 -8.627 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.841 -2.690 -9.154 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.497 -5.772 -9.773 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.177 -6.400 -10.765 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.806 -3.502 -10.482 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.679 -5.128 -11.162 1.00 0.00 H new ATOM 177 N CYS A 14 -5.283 -6.225 -12.145 1.00 0.00 N ATOM 178 CA CYS A 14 -5.053 -7.557 -12.683 1.00 0.00 C ATOM 179 C CYS A 14 -5.854 -7.761 -13.966 1.00 0.00 C ATOM 180 O CYS A 14 -5.418 -8.462 -14.877 1.00 0.00 O ATOM 181 CB CYS A 14 -5.349 -8.639 -11.650 1.00 0.00 C ATOM 182 SG CYS A 14 -7.006 -8.574 -10.931 1.00 0.00 S ATOM 0 H CYS A 14 -6.011 -6.178 -11.432 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.995 -7.644 -12.932 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.210 -9.614 -12.117 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.617 -8.563 -10.846 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.207 -7.400 -10.409 1.00 0.00 H new ATOM 187 N GLY A 15 -6.952 -7.020 -14.073 1.00 0.00 N ATOM 188 CA GLY A 15 -7.736 -6.974 -15.298 1.00 0.00 C ATOM 189 C GLY A 15 -9.182 -7.373 -15.021 1.00 0.00 C ATOM 190 O GLY A 15 -10.072 -7.120 -15.831 1.00 0.00 O ATOM 0 H GLY A 15 -7.320 -6.440 -13.319 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.704 -5.969 -15.720 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.303 -7.645 -16.040 1.00 0.00 H new ATOM 194 N GLN A 16 -9.367 -8.123 -13.940 1.00 0.00 N ATOM 195 CA GLN A 16 -10.654 -8.730 -13.634 1.00 0.00 C ATOM 196 C GLN A 16 -11.592 -7.700 -13.009 1.00 0.00 C ATOM 197 O GLN A 16 -11.167 -6.608 -12.637 1.00 0.00 O ATOM 198 CB GLN A 16 -10.527 -9.968 -12.742 1.00 0.00 C ATOM 199 CG GLN A 16 -10.816 -11.271 -13.462 1.00 0.00 C ATOM 200 CD GLN A 16 -12.203 -11.802 -13.192 1.00 0.00 C ATOM 201 OE1 GLN A 16 -12.449 -12.514 -12.222 1.00 0.00 O ATOM 202 NE2 GLN A 16 -13.143 -11.381 -14.035 1.00 0.00 N ATOM 0 H GLN A 16 -8.636 -8.325 -13.258 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.080 -9.072 -14.577 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.518 -10.007 -12.331 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.211 -9.869 -11.899 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -10.693 -11.121 -14.535 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.082 -12.018 -13.158 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -12.890 -10.790 -14.827 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -14.116 -11.649 -13.889 1.00 0.00 H new ATOM 211 N ALA A 17 -12.824 -8.130 -12.759 1.00 0.00 N ATOM 212 CA ALA A 17 -13.750 -7.373 -11.926 1.00 0.00 C ATOM 213 C ALA A 17 -14.374 -8.282 -10.870 1.00 0.00 C ATOM 214 O ALA A 17 -14.311 -9.506 -10.979 1.00 0.00 O ATOM 215 CB ALA A 17 -14.823 -6.718 -12.788 1.00 0.00 C ATOM 0 H ALA A 17 -13.205 -9.003 -13.123 1.00 0.00 H new ATOM 0 HA ALA A 17 -13.200 -6.584 -11.413 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.507 -6.156 -12.152 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -14.353 -6.042 -13.502 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.377 -7.487 -13.327 1.00 0.00 H new ATOM 221 N VAL A 18 -14.812 -7.668 -9.776 1.00 0.00 N ATOM 222 CA VAL A 18 -15.181 -8.402 -8.574 1.00 0.00 C ATOM 223 C VAL A 18 -16.693 -8.344 -8.363 1.00 0.00 C ATOM 224 O VAL A 18 -17.285 -7.265 -8.367 1.00 0.00 O ATOM 225 CB VAL A 18 -14.377 -7.900 -7.358 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.481 -8.839 -6.161 1.00 0.00 C ATOM 227 CG2 VAL A 18 -12.922 -7.636 -7.713 1.00 0.00 C ATOM 0 H VAL A 18 -14.920 -6.657 -9.699 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.921 -9.453 -8.697 1.00 0.00 H new ATOM 0 HB VAL A 18 -14.830 -6.953 -7.065 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -13.897 -8.439 -5.333 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.524 -8.929 -5.859 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -14.096 -9.821 -6.435 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.390 -7.284 -6.829 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.462 -8.557 -8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.870 -6.877 -8.494 1.00 0.00 H new ATOM 237 N TYR A 19 -17.238 -9.466 -7.897 1.00 0.00 N ATOM 238 CA TYR A 19 -18.677 -9.588 -7.705 1.00 0.00 C ATOM 239 C TYR A 19 -18.991 -9.965 -6.261 1.00 0.00 C ATOM 240 O TYR A 19 -19.982 -9.512 -5.692 1.00 0.00 O ATOM 241 CB TYR A 19 -19.280 -10.617 -8.685 1.00 0.00 C ATOM 242 CG TYR A 19 -19.810 -10.018 -9.967 1.00 0.00 C ATOM 243 CD1 TYR A 19 -20.498 -8.802 -9.974 1.00 0.00 C ATOM 244 CD2 TYR A 19 -19.662 -10.694 -11.178 1.00 0.00 C ATOM 245 CE1 TYR A 19 -20.989 -8.255 -11.159 1.00 0.00 C ATOM 246 CE2 TYR A 19 -20.136 -10.158 -12.370 1.00 0.00 C ATOM 247 CZ TYR A 19 -20.784 -8.931 -12.360 1.00 0.00 C ATOM 248 OH TYR A 19 -21.190 -8.410 -13.557 1.00 0.00 O ATOM 0 H TYR A 19 -16.705 -10.299 -7.647 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.133 -8.620 -7.915 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -18.518 -11.357 -8.931 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -20.089 -11.148 -8.184 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -20.653 -8.276 -9.044 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -19.169 -11.655 -11.190 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -21.523 -7.316 -11.146 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -20.001 -10.693 -13.298 1.00 0.00 H new ATOM 0 HH TYR A 19 -20.957 -9.030 -14.279 1.00 0.00 H new ATOM 258 N ALA A 20 -18.071 -10.706 -5.653 1.00 0.00 N ATOM 259 CA ALA A 20 -18.130 -10.989 -4.226 1.00 0.00 C ATOM 260 C ALA A 20 -17.308 -9.967 -3.445 1.00 0.00 C ATOM 261 O ALA A 20 -17.057 -10.141 -2.254 1.00 0.00 O ATOM 262 CB ALA A 20 -17.646 -12.409 -3.948 1.00 0.00 C ATOM 0 H ALA A 20 -17.272 -11.123 -6.130 1.00 0.00 H new ATOM 0 HA ALA A 20 -19.166 -10.912 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -17.695 -12.607 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -18.280 -13.120 -4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -16.616 -12.516 -4.290 1.00 0.00 H new ATOM 268 N ALA A 21 -17.019 -8.846 -4.097 1.00 0.00 N ATOM 269 CA ALA A 21 -16.513 -7.664 -3.408 1.00 0.00 C ATOM 270 C ALA A 21 -15.182 -7.976 -2.729 1.00 0.00 C ATOM 271 O ALA A 21 -15.146 -8.346 -1.557 1.00 0.00 O ATOM 272 CB ALA A 21 -17.539 -7.162 -2.398 1.00 0.00 C ATOM 0 H ALA A 21 -17.127 -8.731 -5.105 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.343 -6.874 -4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.149 -6.280 -1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -18.463 -6.904 -2.916 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -17.740 -7.943 -1.665 1.00 0.00 H new ATOM 278 N GLU A 22 -14.096 -7.676 -3.434 1.00 0.00 N ATOM 279 CA GLU A 22 -12.777 -7.582 -2.810 1.00 0.00 C ATOM 280 C GLU A 22 -12.184 -6.196 -3.064 1.00 0.00 C ATOM 281 O GLU A 22 -10.975 -6.050 -3.231 1.00 0.00 O ATOM 282 CB GLU A 22 -11.906 -8.684 -3.396 1.00 0.00 C ATOM 283 CG GLU A 22 -12.572 -10.023 -3.573 1.00 0.00 C ATOM 284 CD GLU A 22 -11.764 -11.251 -3.257 1.00 0.00 C ATOM 285 OE1 GLU A 22 -10.814 -11.629 -3.920 1.00 0.00 O ATOM 286 OE2 GLU A 22 -12.071 -11.740 -2.148 1.00 0.00 O ATOM 0 H GLU A 22 -14.101 -7.494 -4.438 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.841 -7.713 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.537 -8.352 -4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.036 -8.814 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -13.465 -10.039 -2.948 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.906 -10.098 -4.608 1.00 0.00 H new ATOM 293 N LYS A 23 -13.069 -5.221 -3.250 1.00 0.00 N ATOM 294 CA LYS A 23 -12.698 -3.951 -3.864 1.00 0.00 C ATOM 295 C LYS A 23 -12.340 -2.927 -2.788 1.00 0.00 C ATOM 296 O LYS A 23 -13.225 -2.360 -2.145 1.00 0.00 O ATOM 297 CB LYS A 23 -13.827 -3.388 -4.728 1.00 0.00 C ATOM 298 CG LYS A 23 -15.177 -3.313 -4.014 1.00 0.00 C ATOM 299 CD LYS A 23 -15.647 -1.889 -3.779 1.00 0.00 C ATOM 300 CE LYS A 23 -16.131 -1.614 -2.417 1.00 0.00 C ATOM 301 NZ LYS A 23 -16.654 -0.230 -2.295 1.00 0.00 N ATOM 0 H LYS A 23 -14.051 -5.287 -2.983 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.835 -4.142 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.550 -2.389 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.932 -4.007 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.924 -3.843 -4.605 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.104 -3.828 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.825 -1.209 -4.001 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.446 -1.664 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.916 -2.325 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.319 -1.762 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.987 -0.069 -1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.898 0.448 -2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.444 -0.098 -2.958 1.00 0.00 H new ATOM 315 N VAL A 24 -11.064 -2.556 -2.748 1.00 0.00 N ATOM 316 CA VAL A 24 -10.641 -1.319 -2.096 1.00 0.00 C ATOM 317 C VAL A 24 -10.871 -0.133 -3.033 1.00 0.00 C ATOM 318 O VAL A 24 -11.205 -0.325 -4.204 1.00 0.00 O ATOM 319 CB VAL A 24 -9.183 -1.439 -1.611 1.00 0.00 C ATOM 320 CG1 VAL A 24 -9.040 -2.356 -0.402 1.00 0.00 C ATOM 321 CG2 VAL A 24 -8.251 -1.871 -2.732 1.00 0.00 C ATOM 0 H VAL A 24 -10.302 -3.095 -3.160 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.246 -1.141 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 24 -8.887 -0.440 -1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.993 -2.404 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -9.635 -1.966 0.423 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -9.389 -3.356 -0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.233 -1.944 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -8.566 -2.842 -3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -8.285 -1.137 -3.537 1.00 0.00 H new ATOM 331 N ILE A 25 -10.377 1.024 -2.602 1.00 0.00 N ATOM 332 CA ILE A 25 -10.348 2.212 -3.440 1.00 0.00 C ATOM 333 C ILE A 25 -9.064 3.002 -3.203 1.00 0.00 C ATOM 334 O ILE A 25 -8.681 3.251 -2.060 1.00 0.00 O ATOM 335 CB ILE A 25 -11.630 3.093 -3.186 1.00 0.00 C ATOM 336 CG1 ILE A 25 -11.696 4.213 -4.256 1.00 0.00 C ATOM 337 CG2 ILE A 25 -11.691 3.655 -1.750 1.00 0.00 C ATOM 338 CD1 ILE A 25 -12.743 3.973 -5.370 1.00 0.00 C ATOM 0 H ILE A 25 -9.989 1.161 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 25 -10.357 1.908 -4.487 1.00 0.00 H new ATOM 0 HB ILE A 25 -12.511 2.458 -3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.920 5.158 -3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.713 4.318 -4.715 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.594 4.254 -1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -11.706 2.831 -1.037 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.816 4.278 -1.566 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -12.721 4.804 -6.075 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.510 3.046 -5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -13.736 3.899 -4.926 1.00 0.00 H new ATOM 350 N GLY A 26 -8.560 3.594 -4.283 1.00 0.00 N ATOM 351 CA GLY A 26 -7.348 4.396 -4.222 1.00 0.00 C ATOM 352 C GLY A 26 -7.516 5.679 -5.030 1.00 0.00 C ATOM 353 O GLY A 26 -7.128 5.744 -6.196 1.00 0.00 O ATOM 0 H GLY A 26 -8.976 3.531 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.118 4.640 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.506 3.823 -4.609 1.00 0.00 H new ATOM 357 N ALA A 27 -7.873 6.747 -4.321 1.00 0.00 N ATOM 358 CA ALA A 27 -8.058 8.051 -4.941 1.00 0.00 C ATOM 359 C ALA A 27 -9.175 7.992 -5.980 1.00 0.00 C ATOM 360 O ALA A 27 -10.343 8.204 -5.659 1.00 0.00 O ATOM 361 CB ALA A 27 -6.752 8.531 -5.567 1.00 0.00 C ATOM 0 H ALA A 27 -8.040 6.732 -3.315 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.349 8.767 -4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.906 9.507 -6.027 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.986 8.610 -4.795 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.429 7.819 -6.327 1.00 0.00 H new ATOM 367 N GLY A 28 -8.816 7.527 -7.172 1.00 0.00 N ATOM 368 CA GLY A 28 -9.791 7.230 -8.210 1.00 0.00 C ATOM 369 C GLY A 28 -9.546 5.839 -8.789 1.00 0.00 C ATOM 370 O GLY A 28 -9.865 5.575 -9.947 1.00 0.00 O ATOM 0 H GLY A 28 -7.849 7.347 -7.442 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.799 7.287 -7.798 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.728 7.977 -9.002 1.00 0.00 H new ATOM 374 N LYS A 29 -9.204 4.912 -7.899 1.00 0.00 N ATOM 375 CA LYS A 29 -8.955 3.531 -8.287 1.00 0.00 C ATOM 376 C LYS A 29 -9.834 2.584 -7.475 1.00 0.00 C ATOM 377 O LYS A 29 -10.359 2.955 -6.428 1.00 0.00 O ATOM 378 CB LYS A 29 -7.489 3.139 -8.089 1.00 0.00 C ATOM 379 CG LYS A 29 -6.671 3.127 -9.381 1.00 0.00 C ATOM 380 CD LYS A 29 -6.605 4.484 -10.057 1.00 0.00 C ATOM 381 CE LYS A 29 -5.262 5.082 -10.117 1.00 0.00 C ATOM 382 NZ LYS A 29 -4.907 5.484 -11.501 1.00 0.00 N ATOM 0 H LYS A 29 -9.093 5.095 -6.902 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.196 3.449 -9.347 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.029 3.833 -7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.446 2.149 -7.634 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.659 2.788 -9.160 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.105 2.404 -10.072 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.989 4.387 -11.072 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.269 5.169 -9.529 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.221 5.952 -9.462 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.528 4.368 -9.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.955 5.902 -11.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.923 4.648 -12.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.594 6.184 -11.846 1.00 0.00 H new ATOM 396 N SER A 30 -9.867 1.328 -7.906 1.00 0.00 N ATOM 397 CA SER A 30 -10.448 0.255 -7.110 1.00 0.00 C ATOM 398 C SER A 30 -9.685 -1.048 -7.340 1.00 0.00 C ATOM 399 O SER A 30 -9.287 -1.351 -8.463 1.00 0.00 O ATOM 400 CB SER A 30 -11.933 0.082 -7.403 1.00 0.00 C ATOM 401 OG SER A 30 -12.716 0.260 -6.237 1.00 0.00 O ATOM 0 H SER A 30 -9.496 1.028 -8.807 1.00 0.00 H new ATOM 0 HA SER A 30 -10.358 0.527 -6.058 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.241 0.800 -8.163 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.111 -0.912 -7.814 1.00 0.00 H new ATOM 0 HG SER A 30 -12.343 -0.277 -5.507 1.00 0.00 H new ATOM 407 N TRP A 31 -9.337 -1.707 -6.240 1.00 0.00 N ATOM 408 CA TRP A 31 -8.363 -2.788 -6.262 1.00 0.00 C ATOM 409 C TRP A 31 -8.933 -4.024 -5.556 1.00 0.00 C ATOM 410 O TRP A 31 -9.632 -3.885 -4.549 1.00 0.00 O ATOM 411 CB TRP A 31 -7.018 -2.366 -5.684 1.00 0.00 C ATOM 412 CG TRP A 31 -6.697 -0.912 -5.779 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.449 0.129 -5.294 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.414 -0.348 -6.102 1.00 0.00 C ATOM 415 NE1 TRP A 31 -6.779 1.318 -5.471 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.520 1.050 -5.933 1.00 0.00 C ATOM 417 CE3 TRP A 31 -4.213 -0.896 -6.541 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.466 1.911 -6.204 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -3.158 -0.042 -6.791 1.00 0.00 C ATOM 420 CH2 TRP A 31 -3.283 1.337 -6.643 1.00 0.00 C ATOM 0 H TRP A 31 -9.720 -1.508 -5.316 1.00 0.00 H new ATOM 0 HA TRP A 31 -8.170 -3.048 -7.303 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.988 -2.657 -4.634 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.233 -2.926 -6.193 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.424 0.029 -4.840 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.159 2.247 -5.288 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.109 -1.962 -6.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.563 2.979 -6.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.212 -0.454 -7.109 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.441 1.972 -6.875 1.00 0.00 H new ATOM 431 N HIS A 32 -8.343 -5.171 -5.874 1.00 0.00 N ATOM 432 CA HIS A 32 -8.527 -6.384 -5.090 1.00 0.00 C ATOM 433 C HIS A 32 -7.797 -6.259 -3.751 1.00 0.00 C ATOM 434 O HIS A 32 -6.650 -5.809 -3.711 1.00 0.00 O ATOM 435 CB HIS A 32 -8.028 -7.666 -5.806 1.00 0.00 C ATOM 436 CG HIS A 32 -8.969 -8.128 -6.880 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.625 -8.215 -8.210 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.144 -8.800 -6.758 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.651 -8.721 -8.881 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.566 -9.116 -8.022 1.00 0.00 N ATOM 0 H HIS A 32 -7.727 -5.285 -6.679 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.602 -6.486 -4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.048 -7.476 -6.243 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.901 -8.462 -5.072 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -7.730 -7.937 -8.612 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.651 -9.040 -5.835 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.724 -8.796 -9.956 1.00 0.00 H new ATOM 448 N LYS A 33 -8.366 -6.891 -2.729 1.00 0.00 N ATOM 449 CA LYS A 33 -7.615 -7.239 -1.525 1.00 0.00 C ATOM 450 C LYS A 33 -6.674 -8.411 -1.825 1.00 0.00 C ATOM 451 O LYS A 33 -7.073 -9.575 -1.700 1.00 0.00 O ATOM 452 CB LYS A 33 -8.523 -7.602 -0.360 1.00 0.00 C ATOM 453 CG LYS A 33 -9.530 -8.713 -0.669 1.00 0.00 C ATOM 454 CD LYS A 33 -9.295 -9.971 0.147 1.00 0.00 C ATOM 455 CE LYS A 33 -10.186 -11.096 -0.180 1.00 0.00 C ATOM 456 NZ LYS A 33 -10.151 -12.140 0.875 1.00 0.00 N ATOM 0 H LYS A 33 -9.346 -7.173 -2.710 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.043 -6.358 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.906 -7.911 0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.067 -6.711 -0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.538 -8.345 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.477 -8.959 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.263 -10.291 0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.412 -9.729 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.206 -10.731 -0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.890 -11.531 -1.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.789 -12.919 0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.182 -12.504 0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.457 -11.729 1.780 1.00 0.00 H new ATOM 470 N SER A 34 -5.665 -8.097 -2.643 1.00 0.00 N ATOM 471 CA SER A 34 -4.776 -9.101 -3.200 1.00 0.00 C ATOM 472 C SER A 34 -3.738 -8.433 -4.108 1.00 0.00 C ATOM 473 O SER A 34 -2.657 -8.981 -4.321 1.00 0.00 O ATOM 474 CB SER A 34 -5.535 -10.183 -3.957 1.00 0.00 C ATOM 475 OG SER A 34 -5.161 -11.478 -3.523 1.00 0.00 O ATOM 0 H SER A 34 -5.449 -7.143 -2.932 1.00 0.00 H new ATOM 0 HA SER A 34 -4.267 -9.591 -2.370 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.607 -10.045 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.341 -10.086 -5.025 1.00 0.00 H new ATOM 0 HG SER A 34 -5.666 -12.150 -4.026 1.00 0.00 H new ATOM 481 N CYS A 35 -4.232 -7.477 -4.895 1.00 0.00 N ATOM 482 CA CYS A 35 -3.412 -6.805 -5.890 1.00 0.00 C ATOM 483 C CYS A 35 -2.833 -5.513 -5.314 1.00 0.00 C ATOM 484 O CYS A 35 -2.553 -4.570 -6.053 1.00 0.00 O ATOM 485 CB CYS A 35 -4.203 -6.537 -7.170 1.00 0.00 C ATOM 486 SG CYS A 35 -4.936 -8.011 -7.918 1.00 0.00 S ATOM 0 H CYS A 35 -5.199 -7.154 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.584 -7.463 -6.154 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.997 -5.823 -6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.543 -6.065 -7.898 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.570 -7.678 -9.003 1.00 0.00 H new ATOM 491 N PHE A 36 -2.865 -5.418 -3.989 1.00 0.00 N ATOM 492 CA PHE A 36 -2.666 -4.148 -3.301 1.00 0.00 C ATOM 493 C PHE A 36 -1.237 -4.058 -2.768 1.00 0.00 C ATOM 494 O PHE A 36 -0.966 -4.452 -1.631 1.00 0.00 O ATOM 495 CB PHE A 36 -3.661 -3.911 -2.140 1.00 0.00 C ATOM 496 CG PHE A 36 -4.011 -2.458 -1.967 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.058 -1.440 -1.952 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.342 -2.155 -1.670 1.00 0.00 C ATOM 499 CE1 PHE A 36 -3.428 -0.123 -1.660 1.00 0.00 C ATOM 500 CE2 PHE A 36 -5.724 -0.864 -1.342 1.00 0.00 C ATOM 501 CZ PHE A 36 -4.771 0.157 -1.355 1.00 0.00 C ATOM 0 H PHE A 36 -3.028 -6.210 -3.367 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.850 -3.370 -4.042 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.572 -4.481 -2.324 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.230 -4.290 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.025 -1.670 -2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.085 -2.939 -1.696 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.692 0.667 -1.669 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.749 -0.649 -1.079 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.069 1.170 -1.129 1.00 0.00 H new ATOM 511 N ARG A 37 -0.307 -3.870 -3.703 1.00 0.00 N ATOM 512 CA ARG A 37 1.115 -3.939 -3.407 1.00 0.00 C ATOM 513 C ARG A 37 1.660 -2.548 -3.088 1.00 0.00 C ATOM 514 O ARG A 37 1.840 -1.726 -3.987 1.00 0.00 O ATOM 515 CB ARG A 37 1.911 -4.552 -4.567 1.00 0.00 C ATOM 516 CG ARG A 37 1.339 -5.854 -5.109 1.00 0.00 C ATOM 517 CD ARG A 37 2.378 -6.661 -5.812 1.00 0.00 C ATOM 518 NE ARG A 37 1.943 -8.030 -6.047 1.00 0.00 N ATOM 519 CZ ARG A 37 2.165 -8.682 -7.190 1.00 0.00 C ATOM 520 NH1 ARG A 37 2.977 -8.194 -8.123 1.00 0.00 N ATOM 521 NH2 ARG A 37 1.607 -9.879 -7.376 1.00 0.00 N ATOM 0 H ARG A 37 -0.520 -3.667 -4.680 1.00 0.00 H new ATOM 0 HA ARG A 37 1.234 -4.586 -2.538 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.962 -3.827 -5.379 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.934 -4.730 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.919 -6.436 -4.289 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.522 -5.635 -5.796 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.619 -6.189 -6.765 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.293 -6.669 -5.219 1.00 0.00 H new ATOM 0 HE ARG A 37 1.444 -8.515 -5.301 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.447 -7.301 -7.974 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.130 -8.712 -8.988 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.018 -10.286 -6.649 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.769 -10.388 -8.245 1.00 0.00 H new ATOM 535 N CYS A 38 2.137 -2.393 -1.858 1.00 0.00 N ATOM 536 CA CYS A 38 2.970 -1.261 -1.482 1.00 0.00 C ATOM 537 C CYS A 38 4.249 -1.242 -2.326 1.00 0.00 C ATOM 538 O CYS A 38 5.263 -1.814 -1.909 1.00 0.00 O ATOM 539 CB CYS A 38 3.293 -1.286 0.010 1.00 0.00 C ATOM 540 SG CYS A 38 3.977 0.263 0.650 1.00 0.00 S ATOM 0 H CYS A 38 1.957 -3.047 -1.097 1.00 0.00 H new ATOM 0 HA CYS A 38 2.415 -0.344 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.384 -1.524 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.003 -2.090 0.203 1.00 0.00 H new ATOM 0 HG CYS A 38 3.732 0.352 1.924 1.00 0.00 H new ATOM 545 N ALA A 39 4.304 -0.255 -3.219 1.00 0.00 N ATOM 546 CA ALA A 39 5.511 0.040 -3.973 1.00 0.00 C ATOM 547 C ALA A 39 6.599 0.583 -3.047 1.00 0.00 C ATOM 548 O ALA A 39 7.754 0.715 -3.451 1.00 0.00 O ATOM 549 CB ALA A 39 5.209 1.028 -5.096 1.00 0.00 C ATOM 0 H ALA A 39 3.517 0.356 -3.436 1.00 0.00 H new ATOM 0 HA ALA A 39 5.877 -0.884 -4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.123 1.238 -5.651 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.467 0.598 -5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.821 1.954 -4.671 1.00 0.00 H new ATOM 555 N LYS A 40 6.158 1.121 -1.914 1.00 0.00 N ATOM 556 CA LYS A 40 7.016 1.907 -1.043 1.00 0.00 C ATOM 557 C LYS A 40 8.034 1.010 -0.341 1.00 0.00 C ATOM 558 O LYS A 40 9.230 1.305 -0.348 1.00 0.00 O ATOM 559 CB LYS A 40 6.220 2.674 0.015 1.00 0.00 C ATOM 560 CG LYS A 40 6.903 3.957 0.492 1.00 0.00 C ATOM 561 CD LYS A 40 5.921 5.051 0.866 1.00 0.00 C ATOM 562 CE LYS A 40 5.682 5.203 2.310 1.00 0.00 C ATOM 563 NZ LYS A 40 6.954 5.180 3.076 1.00 0.00 N ATOM 0 H LYS A 40 5.200 1.023 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 40 7.528 2.629 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.240 2.925 -0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.052 2.023 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.529 3.729 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.564 4.323 -0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.288 5.999 0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.969 4.848 0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.160 6.141 2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.031 4.401 2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.833 5.705 3.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.214 4.195 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.707 5.624 2.512 1.00 0.00 H new ATOM 577 N CYS A 41 7.507 0.140 0.524 1.00 0.00 N ATOM 578 CA CYS A 41 8.350 -0.752 1.306 1.00 0.00 C ATOM 579 C CYS A 41 8.588 -2.059 0.560 1.00 0.00 C ATOM 580 O CYS A 41 9.665 -2.646 0.639 1.00 0.00 O ATOM 581 CB CYS A 41 7.818 -0.958 2.714 1.00 0.00 C ATOM 582 SG CYS A 41 6.187 -1.712 2.851 1.00 0.00 S ATOM 0 H CYS A 41 6.507 0.038 0.696 1.00 0.00 H new ATOM 0 HA CYS A 41 9.321 -0.274 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.528 -1.578 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.790 0.010 3.214 1.00 0.00 H new ATOM 0 HG CYS A 41 5.341 -1.053 2.116 1.00 0.00 H new ATOM 587 N GLY A 42 7.612 -2.431 -0.261 1.00 0.00 N ATOM 588 CA GLY A 42 7.735 -3.587 -1.135 1.00 0.00 C ATOM 589 C GLY A 42 6.617 -4.588 -0.855 1.00 0.00 C ATOM 590 O GLY A 42 6.333 -5.459 -1.675 1.00 0.00 O ATOM 0 H GLY A 42 6.720 -1.942 -0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.694 -3.269 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.704 -4.063 -0.985 1.00 0.00 H new ATOM 594 N LYS A 43 6.105 -4.541 0.369 1.00 0.00 N ATOM 595 CA LYS A 43 5.189 -5.559 0.864 1.00 0.00 C ATOM 596 C LYS A 43 3.870 -5.504 0.098 1.00 0.00 C ATOM 597 O LYS A 43 3.209 -4.468 0.055 1.00 0.00 O ATOM 598 CB LYS A 43 4.904 -5.391 2.357 1.00 0.00 C ATOM 599 CG LYS A 43 5.183 -6.646 3.186 1.00 0.00 C ATOM 600 CD LYS A 43 3.957 -7.519 3.376 1.00 0.00 C ATOM 601 CE LYS A 43 4.166 -8.703 4.224 1.00 0.00 C ATOM 602 NZ LYS A 43 4.374 -9.926 3.408 1.00 0.00 N ATOM 0 H LYS A 43 6.311 -3.802 1.041 1.00 0.00 H new ATOM 0 HA LYS A 43 5.671 -6.525 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.510 -4.571 2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.860 -5.106 2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.965 -7.229 2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.566 -6.351 4.163 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.162 -6.914 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.608 -7.848 2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.031 -8.543 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.304 -8.842 4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.518 -10.742 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.538 -10.092 2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.211 -9.802 2.804 1.00 0.00 H new ATOM 616 N SER A 44 3.447 -6.664 -0.390 1.00 0.00 N ATOM 617 CA SER A 44 2.107 -6.826 -0.939 1.00 0.00 C ATOM 618 C SER A 44 1.120 -7.184 0.167 1.00 0.00 C ATOM 619 O SER A 44 1.243 -8.228 0.807 1.00 0.00 O ATOM 620 CB SER A 44 2.081 -7.861 -2.057 1.00 0.00 C ATOM 621 OG SER A 44 2.276 -9.171 -1.555 1.00 0.00 O ATOM 0 H SER A 44 4.016 -7.510 -0.416 1.00 0.00 H new ATOM 0 HA SER A 44 1.804 -5.874 -1.376 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.126 -7.809 -2.580 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.857 -7.630 -2.786 1.00 0.00 H new ATOM 0 HG SER A 44 1.867 -9.245 -0.667 1.00 0.00 H new ATOM 627 N LEU A 45 0.300 -6.200 0.534 1.00 0.00 N ATOM 628 CA LEU A 45 -0.693 -6.378 1.576 1.00 0.00 C ATOM 629 C LEU A 45 -2.084 -5.988 1.057 1.00 0.00 C ATOM 630 O LEU A 45 -2.332 -6.092 -0.149 1.00 0.00 O ATOM 631 CB LEU A 45 -0.253 -5.583 2.811 1.00 0.00 C ATOM 632 CG LEU A 45 0.436 -4.250 2.578 1.00 0.00 C ATOM 633 CD1 LEU A 45 -0.571 -3.172 2.199 1.00 0.00 C ATOM 634 CD2 LEU A 45 1.171 -3.855 3.855 1.00 0.00 C ATOM 0 H LEU A 45 0.310 -5.269 0.118 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.770 -7.425 1.870 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.134 -5.403 3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.420 -6.212 3.394 1.00 0.00 H new ATOM 0 HG LEU A 45 1.141 -4.349 1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.050 -2.228 2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.088 -3.462 1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.297 -3.053 3.003 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.672 -2.899 3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.457 -3.766 4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.910 -4.618 4.100 1.00 0.00 H new ATOM 646 N GLU A 46 -3.034 -5.939 1.987 1.00 0.00 N ATOM 647 CA GLU A 46 -4.454 -5.991 1.649 1.00 0.00 C ATOM 648 C GLU A 46 -5.206 -4.874 2.372 1.00 0.00 C ATOM 649 O GLU A 46 -4.603 -3.887 2.794 1.00 0.00 O ATOM 650 CB GLU A 46 -4.976 -7.366 2.043 1.00 0.00 C ATOM 651 CG GLU A 46 -4.900 -8.427 0.976 1.00 0.00 C ATOM 652 CD GLU A 46 -3.829 -9.473 1.108 1.00 0.00 C ATOM 653 OE1 GLU A 46 -3.908 -10.089 2.193 1.00 0.00 O ATOM 654 OE2 GLU A 46 -2.897 -9.593 0.331 1.00 0.00 O ATOM 0 H GLU A 46 -2.845 -5.863 2.986 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.606 -5.839 0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.416 -7.711 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.016 -7.264 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.863 -8.936 0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.766 -7.929 0.016 1.00 0.00 H new ATOM 661 N SER A 47 -6.529 -4.915 2.240 1.00 0.00 N ATOM 662 CA SER A 47 -7.388 -3.847 2.725 1.00 0.00 C ATOM 663 C SER A 47 -7.296 -3.743 4.249 1.00 0.00 C ATOM 664 O SER A 47 -6.416 -4.364 4.855 1.00 0.00 O ATOM 665 CB SER A 47 -8.831 -4.034 2.276 1.00 0.00 C ATOM 666 OG SER A 47 -8.915 -4.872 1.138 1.00 0.00 O ATOM 0 H SER A 47 -7.030 -5.685 1.797 1.00 0.00 H new ATOM 0 HA SER A 47 -7.036 -2.912 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.414 -4.465 3.090 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.271 -3.063 2.048 1.00 0.00 H new ATOM 0 HG SER A 47 -9.854 -4.974 0.875 1.00 0.00 H new ATOM 672 N THR A 48 -7.888 -2.666 4.767 1.00 0.00 N ATOM 673 CA THR A 48 -7.820 -2.355 6.184 1.00 0.00 C ATOM 674 C THR A 48 -6.374 -2.187 6.637 1.00 0.00 C ATOM 675 O THR A 48 -6.055 -2.374 7.811 1.00 0.00 O ATOM 676 CB THR A 48 -8.567 -3.439 7.066 1.00 0.00 C ATOM 677 OG1 THR A 48 -7.694 -4.610 7.104 1.00 0.00 O ATOM 678 CG2 THR A 48 -9.969 -3.784 6.564 1.00 0.00 C ATOM 0 H THR A 48 -8.422 -1.994 4.217 1.00 0.00 H new ATOM 0 HA THR A 48 -8.338 -1.407 6.331 1.00 0.00 H new ATOM 0 HB THR A 48 -8.743 -3.040 8.065 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.069 -4.577 6.350 1.00 0.00 H new ATOM 0 HG21 THR A 48 -10.416 -4.532 7.219 1.00 0.00 H new ATOM 0 HG22 THR A 48 -10.587 -2.886 6.564 1.00 0.00 H new ATOM 0 HG23 THR A 48 -9.905 -4.180 5.551 1.00 0.00 H new ATOM 686 N THR A 49 -5.485 -2.071 5.653 1.00 0.00 N ATOM 687 CA THR A 49 -4.066 -1.888 5.921 1.00 0.00 C ATOM 688 C THR A 49 -3.386 -1.197 4.745 1.00 0.00 C ATOM 689 O THR A 49 -2.214 -1.442 4.459 1.00 0.00 O ATOM 690 CB THR A 49 -3.353 -3.267 6.249 1.00 0.00 C ATOM 691 OG1 THR A 49 -3.852 -4.222 5.260 1.00 0.00 O ATOM 692 CG2 THR A 49 -3.576 -3.752 7.680 1.00 0.00 C ATOM 0 H THR A 49 -5.726 -2.101 4.662 1.00 0.00 H new ATOM 0 HA THR A 49 -3.973 -1.252 6.801 1.00 0.00 H new ATOM 0 HB THR A 49 -2.271 -3.150 6.187 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.803 -3.823 4.366 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.058 -4.700 7.828 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.186 -3.013 8.380 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.643 -3.890 7.855 1.00 0.00 H new ATOM 700 N LEU A 50 -4.060 -0.175 4.220 1.00 0.00 N ATOM 701 CA LEU A 50 -3.599 0.497 3.012 1.00 0.00 C ATOM 702 C LEU A 50 -3.570 2.008 3.224 1.00 0.00 C ATOM 703 O LEU A 50 -4.132 2.519 4.191 1.00 0.00 O ATOM 704 CB LEU A 50 -4.499 0.051 1.850 1.00 0.00 C ATOM 705 CG LEU A 50 -5.948 0.508 1.888 1.00 0.00 C ATOM 706 CD1 LEU A 50 -6.167 1.708 0.977 1.00 0.00 C ATOM 707 CD2 LEU A 50 -6.837 -0.652 1.452 1.00 0.00 C ATOM 0 H LEU A 50 -4.923 0.202 4.612 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.574 0.220 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.055 0.408 0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.488 -1.038 1.811 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.201 0.813 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.212 2.014 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.533 2.532 1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.913 1.438 -0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.881 -0.339 1.474 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.570 -0.954 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.696 -1.493 2.130 1.00 0.00 H new ATOM 719 N ALA A 51 -3.050 2.712 2.224 1.00 0.00 N ATOM 720 CA ALA A 51 -3.151 4.165 2.169 1.00 0.00 C ATOM 721 C ALA A 51 -2.797 4.668 0.773 1.00 0.00 C ATOM 722 O ALA A 51 -1.648 4.588 0.343 1.00 0.00 O ATOM 723 CB ALA A 51 -2.250 4.797 3.225 1.00 0.00 C ATOM 0 H ALA A 51 -2.552 2.297 1.437 1.00 0.00 H new ATOM 0 HA ALA A 51 -4.179 4.456 2.382 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.335 5.882 3.173 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -2.555 4.456 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.216 4.505 3.043 1.00 0.00 H new ATOM 729 N ASP A 52 -3.764 5.333 0.145 1.00 0.00 N ATOM 730 CA ASP A 52 -3.631 5.725 -1.252 1.00 0.00 C ATOM 731 C ASP A 52 -3.195 7.184 -1.354 1.00 0.00 C ATOM 732 O ASP A 52 -3.311 7.945 -0.395 1.00 0.00 O ATOM 733 CB ASP A 52 -4.889 5.392 -2.051 1.00 0.00 C ATOM 734 CG ASP A 52 -6.128 6.105 -1.544 1.00 0.00 C ATOM 735 OD1 ASP A 52 -6.783 5.644 -0.597 1.00 0.00 O ATOM 736 OD2 ASP A 52 -6.434 7.167 -2.128 1.00 0.00 O ATOM 0 H ASP A 52 -4.644 5.610 0.581 1.00 0.00 H new ATOM 0 HA ASP A 52 -2.840 5.136 -1.715 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -4.728 5.657 -3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -5.058 4.316 -2.017 1.00 0.00 H new ATOM 741 N LYS A 53 -2.824 7.585 -2.565 1.00 0.00 N ATOM 742 CA LYS A 53 -2.632 8.992 -2.887 1.00 0.00 C ATOM 743 C LYS A 53 -2.170 9.150 -4.334 1.00 0.00 C ATOM 744 O LYS A 53 -1.141 8.600 -4.727 1.00 0.00 O ATOM 745 CB LYS A 53 -1.606 9.653 -1.964 1.00 0.00 C ATOM 746 CG LYS A 53 -2.064 10.992 -1.386 1.00 0.00 C ATOM 747 CD LYS A 53 -1.727 12.173 -2.278 1.00 0.00 C ATOM 748 CE LYS A 53 -1.832 13.489 -1.629 1.00 0.00 C ATOM 749 NZ LYS A 53 -0.849 13.631 -0.525 1.00 0.00 N ATOM 0 H LYS A 53 -2.650 6.950 -3.344 1.00 0.00 H new ATOM 0 HA LYS A 53 -3.594 9.485 -2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.379 8.973 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.679 9.805 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.142 10.962 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.600 11.137 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -0.711 12.049 -2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.390 12.157 -3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.668 14.274 -2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.841 13.624 -1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.705 14.640 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.208 13.149 0.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.056 13.204 -0.809 1.00 0.00 H new ATOM 763 N ASP A 54 -2.832 10.053 -5.049 1.00 0.00 N ATOM 764 CA ASP A 54 -2.324 10.558 -6.318 1.00 0.00 C ATOM 765 C ASP A 54 -2.173 9.419 -7.321 1.00 0.00 C ATOM 766 O ASP A 54 -1.526 9.570 -8.355 1.00 0.00 O ATOM 767 CB ASP A 54 -1.060 11.393 -6.126 1.00 0.00 C ATOM 768 CG ASP A 54 -1.319 12.725 -5.447 1.00 0.00 C ATOM 769 OD1 ASP A 54 -2.420 13.286 -5.548 1.00 0.00 O ATOM 770 OD2 ASP A 54 -0.366 13.210 -4.799 1.00 0.00 O ATOM 0 H ASP A 54 -3.728 10.452 -4.768 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.053 11.247 -6.745 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -0.343 10.824 -5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.600 11.572 -7.098 1.00 0.00 H new ATOM 775 N GLY A 55 -2.875 8.324 -7.049 1.00 0.00 N ATOM 776 CA GLY A 55 -3.000 7.232 -8.004 1.00 0.00 C ATOM 777 C GLY A 55 -1.986 6.135 -7.698 1.00 0.00 C ATOM 778 O GLY A 55 -2.155 4.987 -8.101 1.00 0.00 O ATOM 0 H GLY A 55 -3.368 8.170 -6.169 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.010 6.823 -7.967 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.845 7.607 -9.016 1.00 0.00 H new ATOM 782 N GLU A 56 -0.949 6.506 -6.953 1.00 0.00 N ATOM 783 CA GLU A 56 -0.027 5.527 -6.386 1.00 0.00 C ATOM 784 C GLU A 56 -0.293 5.373 -4.885 1.00 0.00 C ATOM 785 O GLU A 56 -1.184 6.029 -4.344 1.00 0.00 O ATOM 786 CB GLU A 56 1.391 6.006 -6.658 1.00 0.00 C ATOM 787 CG GLU A 56 2.455 4.939 -6.670 1.00 0.00 C ATOM 788 CD GLU A 56 2.119 3.627 -7.322 1.00 0.00 C ATOM 789 OE1 GLU A 56 1.761 3.517 -8.482 1.00 0.00 O ATOM 790 OE2 GLU A 56 2.053 2.696 -6.489 1.00 0.00 O ATOM 0 H GLU A 56 -0.726 7.476 -6.728 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.167 4.547 -6.842 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.403 6.515 -7.622 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.655 6.747 -5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.334 5.347 -7.170 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.740 4.737 -5.637 1.00 0.00 H new ATOM 797 N ILE A 57 0.307 4.340 -4.302 1.00 0.00 N ATOM 798 CA ILE A 57 -0.176 3.783 -3.039 1.00 0.00 C ATOM 799 C ILE A 57 0.994 3.371 -2.155 1.00 0.00 C ATOM 800 O ILE A 57 1.971 2.789 -2.623 1.00 0.00 O ATOM 801 CB ILE A 57 -1.159 2.587 -3.321 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.373 1.419 -3.972 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.378 3.008 -4.173 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.121 0.064 -3.970 1.00 0.00 C ATOM 0 H ILE A 57 1.129 3.870 -4.682 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.733 4.546 -2.496 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.571 2.251 -2.369 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.135 1.687 -5.001 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.574 1.298 -3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.023 2.145 -4.337 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.937 3.784 -3.650 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.035 3.393 -5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.499 -0.696 -4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.336 -0.232 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.056 0.164 -4.522 1.00 0.00 H new ATOM 816 N TYR A 58 0.842 3.593 -0.851 1.00 0.00 N ATOM 817 CA TYR A 58 1.631 2.863 0.145 1.00 0.00 C ATOM 818 C TYR A 58 0.711 2.356 1.255 1.00 0.00 C ATOM 819 O TYR A 58 -0.512 2.379 1.111 1.00 0.00 O ATOM 820 CB TYR A 58 2.756 3.744 0.713 1.00 0.00 C ATOM 821 CG TYR A 58 2.299 5.083 1.242 1.00 0.00 C ATOM 822 CD1 TYR A 58 1.697 6.029 0.410 1.00 0.00 C ATOM 823 CD2 TYR A 58 2.490 5.416 2.583 1.00 0.00 C ATOM 824 CE1 TYR A 58 1.260 7.256 0.907 1.00 0.00 C ATOM 825 CE2 TYR A 58 2.061 6.635 3.096 1.00 0.00 C ATOM 826 CZ TYR A 58 1.427 7.545 2.260 1.00 0.00 C ATOM 827 OH TYR A 58 0.963 8.706 2.811 1.00 0.00 O ATOM 0 H TYR A 58 0.185 4.267 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 58 2.104 2.007 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.254 3.201 1.516 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.499 3.910 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 58 1.567 5.806 -0.639 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.982 4.711 3.237 1.00 0.00 H new ATOM 0 HE1 TYR A 58 0.796 7.976 0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.220 6.873 4.138 1.00 0.00 H new ATOM 0 HH TYR A 58 1.176 8.722 3.768 1.00 0.00 H new ATOM 837 N CYS A 59 1.307 1.755 2.285 1.00 0.00 N ATOM 838 CA CYS A 59 0.590 0.750 3.084 1.00 0.00 C ATOM 839 C CYS A 59 0.304 1.276 4.476 1.00 0.00 C ATOM 840 O CYS A 59 0.861 2.290 4.902 1.00 0.00 O ATOM 841 CB CYS A 59 1.248 -0.605 3.013 1.00 0.00 C ATOM 842 SG CYS A 59 2.751 -0.907 3.937 1.00 0.00 S ATOM 0 H CYS A 59 2.265 1.938 2.585 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.392 0.574 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.513 -1.342 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.463 -0.808 1.964 1.00 0.00 H new ATOM 0 HG CYS A 59 3.530 0.130 3.850 1.00 0.00 H new ATOM 847 N LYS A 60 -0.642 0.631 5.159 1.00 0.00 N ATOM 848 CA LYS A 60 -0.855 0.881 6.581 1.00 0.00 C ATOM 849 C LYS A 60 0.224 0.171 7.403 1.00 0.00 C ATOM 850 O LYS A 60 0.596 0.650 8.477 1.00 0.00 O ATOM 851 CB LYS A 60 -2.228 0.404 7.046 1.00 0.00 C ATOM 852 CG LYS A 60 -2.715 1.069 8.335 1.00 0.00 C ATOM 853 CD LYS A 60 -3.346 0.090 9.308 1.00 0.00 C ATOM 854 CE LYS A 60 -4.608 0.546 9.913 1.00 0.00 C ATOM 855 NZ LYS A 60 -4.573 2.000 10.212 1.00 0.00 N ATOM 0 H LYS A 60 -1.268 -0.064 4.752 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.799 1.959 6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.954 0.593 6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.195 -0.675 7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.875 1.565 8.821 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.441 1.843 8.086 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.528 -0.851 8.788 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.632 -0.119 10.105 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -5.435 0.332 9.236 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -4.795 -0.011 10.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -5.215 2.207 11.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.605 2.278 10.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.875 2.534 9.372 1.00 0.00 H new ATOM 869 N GLY A 61 0.946 -0.716 6.724 1.00 0.00 N ATOM 870 CA GLY A 61 2.204 -1.249 7.221 1.00 0.00 C ATOM 871 C GLY A 61 3.251 -0.153 7.352 1.00 0.00 C ATOM 872 O GLY A 61 4.300 -0.346 7.967 1.00 0.00 O ATOM 0 H GLY A 61 0.672 -1.084 5.813 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.045 -1.721 8.190 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.567 -2.023 6.545 1.00 0.00 H new ATOM 876 N CYS A 62 2.936 1.022 6.812 1.00 0.00 N ATOM 877 CA CYS A 62 3.960 2.041 6.566 1.00 0.00 C ATOM 878 C CYS A 62 3.644 3.283 7.412 1.00 0.00 C ATOM 879 O CYS A 62 4.373 3.584 8.357 1.00 0.00 O ATOM 880 CB CYS A 62 4.031 2.394 5.085 1.00 0.00 C ATOM 881 SG CYS A 62 5.405 1.649 4.178 1.00 0.00 S ATOM 0 H CYS A 62 1.992 1.293 6.538 1.00 0.00 H new ATOM 0 HA CYS A 62 4.935 1.649 6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.098 2.091 4.611 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.099 3.478 4.990 1.00 0.00 H new ATOM 0 HG CYS A 62 5.356 2.021 2.933 1.00 0.00 H new ATOM 886 N TYR A 63 2.393 3.721 7.296 1.00 0.00 N ATOM 887 CA TYR A 63 1.821 4.695 8.212 1.00 0.00 C ATOM 888 C TYR A 63 1.841 4.162 9.641 1.00 0.00 C ATOM 889 O TYR A 63 1.882 4.932 10.599 1.00 0.00 O ATOM 890 CB TYR A 63 0.384 5.072 7.788 1.00 0.00 C ATOM 891 CG TYR A 63 -0.123 6.362 8.394 1.00 0.00 C ATOM 892 CD1 TYR A 63 0.615 7.538 8.264 1.00 0.00 C ATOM 893 CD2 TYR A 63 -1.392 6.443 8.973 1.00 0.00 C ATOM 894 CE1 TYR A 63 0.125 8.756 8.724 1.00 0.00 C ATOM 895 CE2 TYR A 63 -1.898 7.655 9.440 1.00 0.00 C ATOM 896 CZ TYR A 63 -1.154 8.820 9.263 1.00 0.00 C ATOM 897 OH TYR A 63 -1.614 10.039 9.677 1.00 0.00 O ATOM 0 H TYR A 63 1.752 3.410 6.566 1.00 0.00 H new ATOM 0 HA TYR A 63 2.431 5.598 8.174 1.00 0.00 H new ATOM 0 HB2 TYR A 63 0.348 5.155 6.702 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -0.290 4.262 8.069 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.588 7.502 7.796 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.992 5.549 9.060 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.734 9.646 8.663 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.858 7.691 9.934 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.522 9.942 10.032 1.00 0.00 H new ATOM 907 N ALA A 64 2.005 2.848 9.753 1.00 0.00 N ATOM 908 CA ALA A 64 2.267 2.207 11.034 1.00 0.00 C ATOM 909 C ALA A 64 3.769 2.171 11.311 1.00 0.00 C ATOM 910 O ALA A 64 4.230 2.686 12.328 1.00 0.00 O ATOM 911 CB ALA A 64 1.673 0.802 11.056 1.00 0.00 C ATOM 0 H ALA A 64 1.960 2.203 8.964 1.00 0.00 H new ATOM 0 HA ALA A 64 1.790 2.789 11.823 1.00 0.00 H new ATOM 0 HB1 ALA A 64 1.877 0.336 12.020 1.00 0.00 H new ATOM 0 HB2 ALA A 64 0.596 0.860 10.902 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.121 0.205 10.262 1.00 0.00 H new ATOM 917 N LYS A 65 4.480 1.403 10.494 1.00 0.00 N ATOM 918 CA LYS A 65 5.858 1.031 10.789 1.00 0.00 C ATOM 919 C LYS A 65 6.736 2.274 10.886 1.00 0.00 C ATOM 920 O LYS A 65 7.782 2.257 11.535 1.00 0.00 O ATOM 921 CB LYS A 65 6.435 0.096 9.724 1.00 0.00 C ATOM 922 CG LYS A 65 7.853 -0.389 10.027 1.00 0.00 C ATOM 923 CD LYS A 65 8.361 -1.410 9.027 1.00 0.00 C ATOM 924 CE LYS A 65 8.772 -2.697 9.610 1.00 0.00 C ATOM 925 NZ LYS A 65 9.900 -2.527 10.561 1.00 0.00 N ATOM 0 H LYS A 65 4.122 1.024 9.617 1.00 0.00 H new ATOM 0 HA LYS A 65 5.850 0.506 11.744 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.780 -0.769 9.621 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.435 0.612 8.764 1.00 0.00 H new ATOM 0 HG2 LYS A 65 8.528 0.467 10.038 1.00 0.00 H new ATOM 0 HG3 LYS A 65 7.875 -0.826 11.026 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.580 -1.595 8.290 1.00 0.00 H new ATOM 0 HD3 LYS A 65 9.209 -0.982 8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.926 -3.151 10.125 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.066 -3.381 8.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.341 -3.451 10.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.605 -1.882 10.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.544 -2.129 11.454 1.00 0.00 H new ATOM 939 N ASN A 66 6.177 3.396 10.437 1.00 0.00 N ATOM 940 CA ASN A 66 6.902 4.658 10.428 1.00 0.00 C ATOM 941 C ASN A 66 5.973 5.808 10.801 1.00 0.00 C ATOM 942 O ASN A 66 6.088 6.911 10.267 1.00 0.00 O ATOM 943 CB ASN A 66 7.658 4.865 9.117 1.00 0.00 C ATOM 944 CG ASN A 66 9.046 4.253 9.122 1.00 0.00 C ATOM 945 OD1 ASN A 66 9.105 2.923 9.069 1.00 0.00 O flip ATOM 946 ND2 ASN A 66 10.055 4.971 9.163 1.00 0.00 N flip ATOM 0 H ASN A 66 5.225 3.454 10.076 1.00 0.00 H new ATOM 0 HA ASN A 66 7.676 4.629 11.195 1.00 0.00 H new ATOM 0 HB2 ASN A 66 7.080 4.432 8.300 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.740 5.933 8.918 1.00 0.00 H new ATOM 0 HD21 ASN A 66 9.958 5.986 9.203 1.00 0.00 H new ATOM 0 HD22 ASN A 66 10.983 4.547 9.157 1.00 0.00 H new