USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 488 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 11 LYS NZ :NH3+ 178:sc= 0 (180deg=0) USER MOD Set 1.2: A 67 LYS NZ :NH3+ -161:sc= -0.159 (180deg=-0.751) USER MOD Set 2.1: A 26 HIS : no HE2:sc= -16.7! C(o=-23!,f=-26!) USER MOD Set 2.2: A 30 HIS : no HD1:sc= -6.68! C(o=-23!,f=-24!) USER MOD Set 3.1: A 12 MET CE :methyl 156:sc= -0.621 (180deg=-1.26) USER MOD Set 3.2: A 20 GLN : amide:sc= -0.21 K(o=-0.83,f=-8.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.327 USER MOD Single : A 14 SER OG : rot 180:sc= -0.206 USER MOD Single : A 15 TYR OH : rot 176:sc= -2.01 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 83:sc= 1.01 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 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 34 SER OG : rot 180:sc= -0.168 USER MOD Single : A 36 ASN : amide:sc= -0.0265 X(o=-0.027,f=-0.027) USER MOD Single : A 38 SER OG : rot 80:sc= 1.12 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00962 USER MOD Single : A 42 LYS NZ :NH3+ 145:sc= 1.04 (180deg=-0.588) USER MOD Single : A 43 LYS NZ :NH3+ -154:sc= -0.132 (180deg=-0.756) USER MOD Single : A 44 CYS SG : rot 62:sc= -6.4! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -162:sc=-0.00559 (180deg=-0.244) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -174:sc= -0.485 (180deg=-0.577) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.21) USER MOD Single : A 56 LYS NZ :NH3+ -173:sc= -1.87 (180deg=-1.95) USER MOD Single : A 58 LYS NZ :NH3+ 143:sc= 0.384 (180deg=0.0148) USER MOD Single : A 62 MET CE :methyl -170:sc= -1.04 (180deg=-1.21) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -9.335 -5.668 4.334 1.00 0.00 N ATOM 155 CA LYS A 11 -8.746 -4.587 3.485 1.00 0.00 C ATOM 156 C LYS A 11 -7.431 -4.058 4.063 1.00 0.00 C ATOM 157 O LYS A 11 -7.293 -3.888 5.258 1.00 0.00 O ATOM 158 CB LYS A 11 -9.765 -3.415 3.359 1.00 0.00 C ATOM 159 CG LYS A 11 -10.382 -3.039 4.756 1.00 0.00 C ATOM 160 CD LYS A 11 -9.772 -1.719 5.266 1.00 0.00 C ATOM 161 CE LYS A 11 -10.324 -1.420 6.663 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.572 -0.300 7.295 1.00 0.00 N ATOM 0 HA LYS A 11 -8.532 -5.012 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.269 -2.543 2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.562 -3.696 2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.464 -2.939 4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.192 -3.838 5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.685 -1.795 5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.014 -0.904 4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.381 -1.163 6.595 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.252 -2.311 7.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.982 -0.089 8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.575 -0.572 7.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.634 0.544 6.691 1.00 0.00 H new ATOM 176 N MET A 12 -6.488 -3.819 3.181 1.00 0.00 N ATOM 177 CA MET A 12 -5.158 -3.304 3.613 1.00 0.00 C ATOM 178 C MET A 12 -5.163 -1.783 3.761 1.00 0.00 C ATOM 179 O MET A 12 -6.040 -1.107 3.260 1.00 0.00 O ATOM 180 CB MET A 12 -4.126 -3.691 2.513 1.00 0.00 C ATOM 181 CG MET A 12 -3.543 -5.082 2.804 1.00 0.00 C ATOM 182 SD MET A 12 -2.799 -5.973 1.417 1.00 0.00 S ATOM 183 CE MET A 12 -1.869 -4.577 0.740 1.00 0.00 C ATOM 0 H MET A 12 -6.588 -3.961 2.176 1.00 0.00 H new ATOM 0 HA MET A 12 -4.907 -3.736 4.582 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.606 -3.687 1.535 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.325 -2.952 2.478 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.787 -4.975 3.582 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.339 -5.702 3.216 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.024 -4.949 0.161 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.519 -3.986 0.095 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.503 -3.954 1.556 1.00 0.00 H new ATOM 193 N SER A 13 -4.164 -1.282 4.450 1.00 0.00 N ATOM 194 CA SER A 13 -4.068 0.183 4.655 1.00 0.00 C ATOM 195 C SER A 13 -3.451 0.833 3.422 1.00 0.00 C ATOM 196 O SER A 13 -3.012 0.150 2.524 1.00 0.00 O ATOM 197 CB SER A 13 -3.160 0.446 5.867 1.00 0.00 C ATOM 198 OG SER A 13 -1.923 -0.153 5.514 1.00 0.00 O ATOM 0 H SER A 13 -3.416 -1.830 4.875 1.00 0.00 H new ATOM 0 HA SER A 13 -5.061 0.600 4.824 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.046 1.514 6.054 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.571 0.005 6.775 1.00 0.00 H new ATOM 0 HG SER A 13 -1.279 -0.027 6.242 1.00 0.00 H new ATOM 204 N SER A 14 -3.411 2.133 3.405 1.00 0.00 N ATOM 205 CA SER A 14 -2.826 2.826 2.238 1.00 0.00 C ATOM 206 C SER A 14 -1.345 2.532 2.110 1.00 0.00 C ATOM 207 O SER A 14 -0.823 2.429 1.017 1.00 0.00 O ATOM 208 CB SER A 14 -3.033 4.327 2.439 1.00 0.00 C ATOM 209 OG SER A 14 -2.215 4.644 3.552 1.00 0.00 O ATOM 0 H SER A 14 -3.758 2.740 4.148 1.00 0.00 H new ATOM 0 HA SER A 14 -3.312 2.478 1.326 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.738 4.892 1.554 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.079 4.562 2.634 1.00 0.00 H new ATOM 0 HG SER A 14 -2.289 5.601 3.750 1.00 0.00 H new ATOM 215 N TYR A 15 -0.692 2.401 3.221 1.00 0.00 N ATOM 216 CA TYR A 15 0.754 2.111 3.174 1.00 0.00 C ATOM 217 C TYR A 15 0.956 0.686 2.737 1.00 0.00 C ATOM 218 O TYR A 15 1.709 0.410 1.830 1.00 0.00 O ATOM 219 CB TYR A 15 1.354 2.300 4.597 1.00 0.00 C ATOM 220 CG TYR A 15 2.730 1.610 4.678 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.643 1.724 3.641 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.048 0.818 5.757 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.835 1.061 3.687 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.250 0.152 5.797 1.00 0.00 C ATOM 225 CZ TYR A 15 5.148 0.269 4.760 1.00 0.00 C ATOM 226 OH TYR A 15 6.322 -0.420 4.779 1.00 0.00 O ATOM 0 H TYR A 15 -1.096 2.482 4.154 1.00 0.00 H new ATOM 0 HA TYR A 15 1.246 2.784 2.472 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.455 3.362 4.821 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.681 1.879 5.344 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.409 2.344 2.788 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.351 0.719 6.576 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.536 1.161 2.872 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.492 -0.467 6.648 1.00 0.00 H new ATOM 0 HH TYR A 15 6.417 -0.880 5.639 1.00 0.00 H new ATOM 236 N ALA A 16 0.294 -0.198 3.410 1.00 0.00 N ATOM 237 CA ALA A 16 0.422 -1.613 3.058 1.00 0.00 C ATOM 238 C ALA A 16 0.121 -1.817 1.579 1.00 0.00 C ATOM 239 O ALA A 16 0.621 -2.737 0.964 1.00 0.00 O ATOM 240 CB ALA A 16 -0.578 -2.417 3.890 1.00 0.00 C ATOM 0 H ALA A 16 -0.331 0.005 4.190 1.00 0.00 H new ATOM 0 HA ALA A 16 1.440 -1.946 3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.494 -3.474 3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.364 -2.278 4.950 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.590 -2.072 3.676 1.00 0.00 H new ATOM 246 N PHE A 17 -0.685 -0.939 1.024 1.00 0.00 N ATOM 247 CA PHE A 17 -1.013 -1.085 -0.411 1.00 0.00 C ATOM 248 C PHE A 17 0.215 -0.778 -1.247 1.00 0.00 C ATOM 249 O PHE A 17 0.435 -1.364 -2.286 1.00 0.00 O ATOM 250 CB PHE A 17 -2.164 -0.079 -0.759 1.00 0.00 C ATOM 251 CG PHE A 17 -3.408 -0.834 -1.244 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.546 -1.165 -2.579 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.433 -1.147 -0.365 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.689 -1.787 -3.029 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.571 -1.770 -0.821 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.699 -2.088 -2.152 1.00 0.00 C ATOM 0 H PHE A 17 -1.116 -0.147 1.500 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.334 -2.105 -0.624 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.412 0.517 0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.828 0.614 -1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.752 -0.934 -3.274 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.338 -0.901 0.682 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.790 -2.038 -4.075 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.367 -2.010 -0.131 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.595 -2.575 -2.507 1.00 0.00 H new ATOM 266 N PHE A 18 0.993 0.132 -0.764 1.00 0.00 N ATOM 267 CA PHE A 18 2.218 0.509 -1.495 1.00 0.00 C ATOM 268 C PHE A 18 3.288 -0.550 -1.276 1.00 0.00 C ATOM 269 O PHE A 18 4.242 -0.621 -2.021 1.00 0.00 O ATOM 270 CB PHE A 18 2.697 1.891 -0.976 1.00 0.00 C ATOM 271 CG PHE A 18 4.196 2.098 -1.248 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.139 1.634 -0.351 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.620 2.768 -2.382 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.480 1.838 -0.584 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.965 2.970 -2.610 1.00 0.00 C ATOM 276 CZ PHE A 18 6.893 2.505 -1.710 1.00 0.00 C ATOM 0 H PHE A 18 0.834 0.634 0.110 1.00 0.00 H new ATOM 0 HA PHE A 18 2.018 0.576 -2.564 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.124 2.682 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.505 1.967 0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.822 1.108 0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.894 3.135 -3.092 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.210 1.472 0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.289 3.494 -3.497 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.946 2.664 -1.888 1.00 0.00 H new ATOM 286 N VAL A 19 3.101 -1.373 -0.249 1.00 0.00 N ATOM 287 CA VAL A 19 4.097 -2.429 0.026 1.00 0.00 C ATOM 288 C VAL A 19 3.885 -3.597 -0.888 1.00 0.00 C ATOM 289 O VAL A 19 4.830 -4.161 -1.372 1.00 0.00 O ATOM 290 CB VAL A 19 3.992 -2.885 1.498 1.00 0.00 C ATOM 291 CG1 VAL A 19 4.947 -4.066 1.722 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.410 -1.715 2.417 1.00 0.00 C ATOM 0 H VAL A 19 2.306 -1.343 0.390 1.00 0.00 H new ATOM 0 HA VAL A 19 5.093 -2.023 -0.151 1.00 0.00 H new ATOM 0 HB VAL A 19 2.969 -3.186 1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.881 -4.396 2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.671 -4.888 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.969 -3.754 1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.339 -2.027 3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.437 -1.426 2.194 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.749 -0.865 2.247 1.00 0.00 H new ATOM 302 N GLN A 20 2.655 -3.980 -1.107 1.00 0.00 N ATOM 303 CA GLN A 20 2.461 -5.121 -2.010 1.00 0.00 C ATOM 304 C GLN A 20 2.949 -4.691 -3.362 1.00 0.00 C ATOM 305 O GLN A 20 3.326 -5.494 -4.194 1.00 0.00 O ATOM 306 CB GLN A 20 0.967 -5.520 -2.091 1.00 0.00 C ATOM 307 CG GLN A 20 0.115 -4.294 -2.420 1.00 0.00 C ATOM 308 CD GLN A 20 -1.264 -4.746 -2.914 1.00 0.00 C ATOM 309 OE1 GLN A 20 -2.097 -5.194 -2.150 1.00 0.00 O ATOM 310 NE2 GLN A 20 -1.545 -4.643 -4.185 1.00 0.00 N ATOM 0 H GLN A 20 1.813 -3.563 -0.711 1.00 0.00 H new ATOM 0 HA GLN A 20 3.008 -5.990 -1.645 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.827 -6.285 -2.854 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.646 -5.953 -1.143 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.008 -3.665 -1.536 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.607 -3.691 -3.183 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.851 -4.268 -4.832 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.458 -4.937 -4.531 1.00 0.00 H new ATOM 319 N THR A 21 2.933 -3.386 -3.544 1.00 0.00 N ATOM 320 CA THR A 21 3.388 -2.810 -4.820 1.00 0.00 C ATOM 321 C THR A 21 4.907 -2.769 -4.805 1.00 0.00 C ATOM 322 O THR A 21 5.545 -2.916 -5.827 1.00 0.00 O ATOM 323 CB THR A 21 2.755 -1.388 -4.958 1.00 0.00 C ATOM 324 OG1 THR A 21 1.951 -1.454 -6.118 1.00 0.00 O ATOM 325 CG2 THR A 21 3.786 -0.288 -5.283 1.00 0.00 C ATOM 0 H THR A 21 2.620 -2.707 -2.850 1.00 0.00 H new ATOM 0 HA THR A 21 3.077 -3.405 -5.679 1.00 0.00 H new ATOM 0 HB THR A 21 2.254 -1.146 -4.021 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.518 -0.587 -6.265 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.279 0.673 -5.365 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.529 -0.239 -4.487 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.280 -0.519 -6.227 1.00 0.00 H new ATOM 333 N SER A 22 5.463 -2.566 -3.634 1.00 0.00 N ATOM 334 CA SER A 22 6.934 -2.523 -3.558 1.00 0.00 C ATOM 335 C SER A 22 7.434 -3.909 -3.855 1.00 0.00 C ATOM 336 O SER A 22 8.438 -4.094 -4.493 1.00 0.00 O ATOM 337 CB SER A 22 7.373 -2.127 -2.137 1.00 0.00 C ATOM 338 OG SER A 22 6.918 -0.794 -1.987 1.00 0.00 O ATOM 0 H SER A 22 4.965 -2.432 -2.754 1.00 0.00 H new ATOM 0 HA SER A 22 7.333 -1.795 -4.265 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.932 -2.784 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.455 -2.193 -2.022 1.00 0.00 H new ATOM 0 HG SER A 22 5.975 -0.798 -1.721 1.00 0.00 H new ATOM 344 N ARG A 23 6.690 -4.860 -3.372 1.00 0.00 N ATOM 345 CA ARG A 23 7.046 -6.282 -3.585 1.00 0.00 C ATOM 346 C ARG A 23 6.944 -6.596 -5.073 1.00 0.00 C ATOM 347 O ARG A 23 7.614 -7.472 -5.584 1.00 0.00 O ATOM 348 CB ARG A 23 6.004 -7.149 -2.778 1.00 0.00 C ATOM 349 CG ARG A 23 6.715 -8.147 -1.820 1.00 0.00 C ATOM 350 CD ARG A 23 5.779 -8.472 -0.632 1.00 0.00 C ATOM 351 NE ARG A 23 6.121 -9.818 -0.095 1.00 0.00 N ATOM 352 CZ ARG A 23 5.839 -10.882 -0.797 1.00 0.00 C ATOM 353 NH1 ARG A 23 5.260 -10.738 -1.958 1.00 0.00 N ATOM 354 NH2 ARG A 23 6.141 -12.056 -0.312 1.00 0.00 N ATOM 0 H ARG A 23 5.839 -4.708 -2.831 1.00 0.00 H new ATOM 0 HA ARG A 23 8.060 -6.496 -3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.351 -6.493 -2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.370 -7.699 -3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.973 -9.061 -2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.648 -7.717 -1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.886 -7.718 0.148 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.739 -8.450 -0.956 1.00 0.00 H new ATOM 0 HE ARG A 23 6.573 -9.908 0.815 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.035 -9.805 -2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.033 -11.558 -2.520 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.590 -12.131 0.601 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.928 -12.899 -0.846 1.00 0.00 H new ATOM 368 N GLU A 24 6.097 -5.857 -5.730 1.00 0.00 N ATOM 369 CA GLU A 24 5.900 -6.055 -7.183 1.00 0.00 C ATOM 370 C GLU A 24 7.022 -5.366 -7.947 1.00 0.00 C ATOM 371 O GLU A 24 6.891 -5.062 -9.117 1.00 0.00 O ATOM 372 CB GLU A 24 4.539 -5.412 -7.569 1.00 0.00 C ATOM 373 CG GLU A 24 3.965 -6.113 -8.809 1.00 0.00 C ATOM 374 CD GLU A 24 2.868 -5.237 -9.423 1.00 0.00 C ATOM 375 OE1 GLU A 24 1.991 -4.857 -8.664 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.968 -4.996 -10.615 1.00 0.00 O ATOM 0 H GLU A 24 5.529 -5.118 -5.315 1.00 0.00 H new ATOM 0 HA GLU A 24 5.906 -7.117 -7.429 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.839 -5.493 -6.737 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.673 -4.349 -7.770 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.755 -6.291 -9.539 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.558 -7.087 -8.535 1.00 0.00 H new ATOM 383 N GLU A 25 8.113 -5.126 -7.251 1.00 0.00 N ATOM 384 CA GLU A 25 9.271 -4.460 -7.886 1.00 0.00 C ATOM 385 C GLU A 25 10.569 -4.824 -7.151 1.00 0.00 C ATOM 386 O GLU A 25 11.644 -4.751 -7.712 1.00 0.00 O ATOM 387 CB GLU A 25 9.006 -2.905 -7.854 1.00 0.00 C ATOM 388 CG GLU A 25 9.967 -2.180 -6.885 1.00 0.00 C ATOM 389 CD GLU A 25 9.557 -0.713 -6.769 1.00 0.00 C ATOM 390 OE1 GLU A 25 9.233 -0.159 -7.805 1.00 0.00 O ATOM 391 OE2 GLU A 25 9.589 -0.229 -5.650 1.00 0.00 O ATOM 0 H GLU A 25 8.239 -5.368 -6.268 1.00 0.00 H new ATOM 0 HA GLU A 25 9.388 -4.791 -8.918 1.00 0.00 H new ATOM 0 HB2 GLU A 25 9.124 -2.495 -8.857 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.976 -2.718 -7.552 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.940 -2.655 -5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.992 -2.255 -7.248 1.00 0.00 H new ATOM 398 N HIS A 26 10.431 -5.211 -5.908 1.00 0.00 N ATOM 399 CA HIS A 26 11.625 -5.587 -5.109 1.00 0.00 C ATOM 400 C HIS A 26 12.017 -7.020 -5.450 1.00 0.00 C ATOM 401 O HIS A 26 13.158 -7.399 -5.341 1.00 0.00 O ATOM 402 CB HIS A 26 11.245 -5.447 -3.589 1.00 0.00 C ATOM 403 CG HIS A 26 11.960 -6.497 -2.710 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.740 -6.228 -1.771 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.871 -7.875 -2.729 1.00 0.00 C ATOM 406 CE1 HIS A 26 13.151 -7.277 -1.191 1.00 0.00 C ATOM 407 NE2 HIS A 26 12.652 -8.384 -1.736 1.00 0.00 N ATOM 0 H HIS A 26 9.540 -5.281 -5.416 1.00 0.00 H new ATOM 0 HA HIS A 26 12.476 -4.942 -5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.505 -4.447 -3.242 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.166 -5.554 -3.475 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.012 -5.282 -1.505 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.278 -8.456 -3.420 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.829 -7.273 -0.350 1.00 0.00 H new ATOM 415 N LYS A 27 11.055 -7.785 -5.867 1.00 0.00 N ATOM 416 CA LYS A 27 11.350 -9.185 -6.219 1.00 0.00 C ATOM 417 C LYS A 27 12.292 -9.250 -7.425 1.00 0.00 C ATOM 418 O LYS A 27 12.820 -10.295 -7.750 1.00 0.00 O ATOM 419 CB LYS A 27 10.020 -9.881 -6.595 1.00 0.00 C ATOM 420 CG LYS A 27 9.438 -9.223 -7.862 1.00 0.00 C ATOM 421 CD LYS A 27 8.027 -9.767 -8.115 1.00 0.00 C ATOM 422 CE LYS A 27 7.467 -9.142 -9.403 1.00 0.00 C ATOM 423 NZ LYS A 27 6.308 -9.933 -9.909 1.00 0.00 N ATOM 0 H LYS A 27 10.082 -7.499 -5.978 1.00 0.00 H new ATOM 0 HA LYS A 27 11.827 -9.676 -5.371 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.189 -10.944 -6.769 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.310 -9.802 -5.772 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.406 -8.140 -7.741 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.079 -9.429 -8.719 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.054 -10.853 -8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.378 -9.533 -7.271 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.157 -8.115 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.247 -9.102 -10.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.943 -9.496 -10.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.614 -10.906 -10.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.558 -9.949 -9.189 1.00 0.00 H new ATOM 437 N LYS A 28 12.485 -8.116 -8.059 1.00 0.00 N ATOM 438 CA LYS A 28 13.383 -8.069 -9.252 1.00 0.00 C ATOM 439 C LYS A 28 14.868 -7.950 -8.888 1.00 0.00 C ATOM 440 O LYS A 28 15.713 -8.040 -9.757 1.00 0.00 O ATOM 441 CB LYS A 28 12.991 -6.839 -10.084 1.00 0.00 C ATOM 442 CG LYS A 28 11.477 -6.869 -10.357 1.00 0.00 C ATOM 443 CD LYS A 28 11.150 -5.927 -11.522 1.00 0.00 C ATOM 444 CE LYS A 28 11.697 -4.527 -11.215 1.00 0.00 C ATOM 445 NZ LYS A 28 11.055 -3.509 -12.097 1.00 0.00 N ATOM 0 H LYS A 28 12.060 -7.226 -7.801 1.00 0.00 H new ATOM 0 HA LYS A 28 13.259 -9.004 -9.798 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.258 -5.926 -9.552 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.541 -6.832 -11.025 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.160 -7.884 -10.596 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.929 -6.565 -9.465 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.589 -6.306 -12.445 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.072 -5.882 -11.676 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.512 -4.279 -10.170 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.777 -4.513 -11.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.437 -2.567 -11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.253 -3.738 -13.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.027 -3.511 -11.939 1.00 0.00 H new ATOM 459 N LYS A 29 15.172 -7.740 -7.622 1.00 0.00 N ATOM 460 CA LYS A 29 16.617 -7.620 -7.235 1.00 0.00 C ATOM 461 C LYS A 29 16.838 -7.888 -5.736 1.00 0.00 C ATOM 462 O LYS A 29 17.570 -7.174 -5.078 1.00 0.00 O ATOM 463 CB LYS A 29 17.122 -6.190 -7.602 1.00 0.00 C ATOM 464 CG LYS A 29 16.233 -5.117 -6.933 1.00 0.00 C ATOM 465 CD LYS A 29 16.277 -3.817 -7.746 1.00 0.00 C ATOM 466 CE LYS A 29 15.353 -2.793 -7.081 1.00 0.00 C ATOM 467 NZ LYS A 29 15.517 -1.453 -7.710 1.00 0.00 N ATOM 0 H LYS A 29 14.500 -7.649 -6.860 1.00 0.00 H new ATOM 0 HA LYS A 29 17.181 -8.374 -7.783 1.00 0.00 H new ATOM 0 HB2 LYS A 29 18.156 -6.068 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 29 17.109 -6.059 -8.684 1.00 0.00 H new ATOM 0 HG2 LYS A 29 15.206 -5.476 -6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 29 16.577 -4.931 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 29 17.296 -3.433 -7.791 1.00 0.00 H new ATOM 0 HD3 LYS A 29 15.960 -4.002 -8.772 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.317 -3.118 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 29 15.577 -2.731 -6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.883 -0.772 -7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 16.502 -1.137 -7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 15.281 -1.513 -8.721 1.00 0.00 H new ATOM 481 N HIS A 30 16.190 -8.932 -5.239 1.00 0.00 N ATOM 482 CA HIS A 30 16.328 -9.302 -3.787 1.00 0.00 C ATOM 483 C HIS A 30 16.155 -10.837 -3.610 1.00 0.00 C ATOM 484 O HIS A 30 15.210 -11.297 -3.000 1.00 0.00 O ATOM 485 CB HIS A 30 15.204 -8.600 -2.970 1.00 0.00 C ATOM 486 CG HIS A 30 15.516 -7.118 -2.766 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.815 -6.602 -1.670 1.00 0.00 N ATOM 488 CD2 HIS A 30 15.455 -6.079 -3.656 1.00 0.00 C ATOM 489 CE1 HIS A 30 15.945 -5.347 -1.770 1.00 0.00 C ATOM 490 NE2 HIS A 30 15.736 -4.915 -3.009 1.00 0.00 N ATOM 0 H HIS A 30 15.574 -9.539 -5.780 1.00 0.00 H new ATOM 0 HA HIS A 30 17.314 -8.993 -3.439 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.252 -8.706 -3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.095 -9.088 -2.002 1.00 0.00 H new ATOM 0 HD2 HIS A 30 15.221 -6.169 -4.706 1.00 0.00 H new ATOM 0 HE1 HIS A 30 16.197 -4.701 -0.942 1.00 0.00 H new ATOM 0 HE2 HIS A 30 15.776 -3.965 -3.377 1.00 0.00 H new ATOM 498 N PRO A 31 17.075 -11.609 -4.173 1.00 0.00 N ATOM 499 CA PRO A 31 17.003 -13.068 -4.065 1.00 0.00 C ATOM 500 C PRO A 31 17.408 -13.549 -2.666 1.00 0.00 C ATOM 501 O PRO A 31 16.967 -14.586 -2.209 1.00 0.00 O ATOM 502 CB PRO A 31 18.023 -13.589 -5.124 1.00 0.00 C ATOM 503 CG PRO A 31 18.887 -12.358 -5.566 1.00 0.00 C ATOM 504 CD PRO A 31 18.204 -11.092 -4.975 1.00 0.00 C ATOM 0 HA PRO A 31 15.990 -13.433 -4.232 1.00 0.00 H new ATOM 0 HB2 PRO A 31 18.653 -14.372 -4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.505 -14.024 -5.978 1.00 0.00 H new ATOM 0 HG2 PRO A 31 19.909 -12.452 -5.200 1.00 0.00 H new ATOM 0 HG3 PRO A 31 18.942 -12.295 -6.653 1.00 0.00 H new ATOM 0 HD2 PRO A 31 18.898 -10.520 -4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 31 17.856 -10.426 -5.764 1.00 0.00 H new ATOM 512 N ASP A 32 18.234 -12.789 -2.025 1.00 0.00 N ATOM 513 CA ASP A 32 18.684 -13.177 -0.665 1.00 0.00 C ATOM 514 C ASP A 32 17.592 -12.958 0.366 1.00 0.00 C ATOM 515 O ASP A 32 17.301 -13.826 1.165 1.00 0.00 O ATOM 516 CB ASP A 32 19.891 -12.304 -0.294 1.00 0.00 C ATOM 517 CG ASP A 32 21.035 -12.583 -1.269 1.00 0.00 C ATOM 518 OD1 ASP A 32 21.037 -11.931 -2.301 1.00 0.00 O ATOM 519 OD2 ASP A 32 21.842 -13.433 -0.931 1.00 0.00 O ATOM 0 H ASP A 32 18.620 -11.914 -2.380 1.00 0.00 H new ATOM 0 HA ASP A 32 18.941 -14.236 -0.670 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.616 -11.250 -0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 32 20.208 -12.517 0.727 1.00 0.00 H new ATOM 524 N ALA A 33 17.015 -11.809 0.327 1.00 0.00 N ATOM 525 CA ALA A 33 15.940 -11.494 1.290 1.00 0.00 C ATOM 526 C ALA A 33 14.773 -12.467 1.174 1.00 0.00 C ATOM 527 O ALA A 33 14.210 -12.878 2.169 1.00 0.00 O ATOM 528 CB ALA A 33 15.425 -10.081 0.984 1.00 0.00 C ATOM 0 H ALA A 33 17.240 -11.065 -0.334 1.00 0.00 H new ATOM 0 HA ALA A 33 16.346 -11.569 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 33 14.629 -9.825 1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 33 16.242 -9.366 1.086 1.00 0.00 H new ATOM 0 HB3 ALA A 33 15.038 -10.047 -0.035 1.00 0.00 H new ATOM 534 N SER A 34 14.422 -12.810 -0.042 1.00 0.00 N ATOM 535 CA SER A 34 13.290 -13.756 -0.251 1.00 0.00 C ATOM 536 C SER A 34 11.997 -13.182 0.328 1.00 0.00 C ATOM 537 O SER A 34 10.950 -13.784 0.223 1.00 0.00 O ATOM 538 CB SER A 34 13.617 -15.093 0.448 1.00 0.00 C ATOM 539 OG SER A 34 15.031 -15.192 0.369 1.00 0.00 O ATOM 0 H SER A 34 14.871 -12.475 -0.894 1.00 0.00 H new ATOM 0 HA SER A 34 13.152 -13.915 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.275 -15.095 1.483 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.131 -15.932 -0.050 1.00 0.00 H new ATOM 0 HG SER A 34 15.325 -16.023 0.797 1.00 0.00 H new ATOM 545 N VAL A 35 12.109 -12.017 0.921 1.00 0.00 N ATOM 546 CA VAL A 35 10.928 -11.350 1.523 1.00 0.00 C ATOM 547 C VAL A 35 10.102 -12.287 2.402 1.00 0.00 C ATOM 548 O VAL A 35 9.126 -12.861 1.955 1.00 0.00 O ATOM 549 CB VAL A 35 10.044 -10.830 0.389 1.00 0.00 C ATOM 550 CG1 VAL A 35 8.848 -10.048 0.983 1.00 0.00 C ATOM 551 CG2 VAL A 35 10.872 -9.902 -0.494 1.00 0.00 C ATOM 0 H VAL A 35 12.983 -11.499 1.011 1.00 0.00 H new ATOM 0 HA VAL A 35 11.289 -10.543 2.161 1.00 0.00 H new ATOM 0 HB VAL A 35 9.668 -11.666 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.218 -9.677 0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.264 -10.708 1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.218 -9.207 1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.252 -9.524 -1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.239 -9.066 0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.717 -10.452 -0.908 1.00 0.00 H new ATOM 561 N ASN A 36 10.508 -12.425 3.639 1.00 0.00 N ATOM 562 CA ASN A 36 9.751 -13.315 4.560 1.00 0.00 C ATOM 563 C ASN A 36 8.541 -12.559 5.081 1.00 0.00 C ATOM 564 O ASN A 36 7.883 -12.978 6.012 1.00 0.00 O ATOM 565 CB ASN A 36 10.661 -13.682 5.746 1.00 0.00 C ATOM 566 CG ASN A 36 12.044 -14.071 5.223 1.00 0.00 C ATOM 567 OD1 ASN A 36 12.194 -15.022 4.482 1.00 0.00 O ATOM 568 ND2 ASN A 36 13.079 -13.363 5.583 1.00 0.00 N ATOM 0 H ASN A 36 11.322 -11.964 4.044 1.00 0.00 H new ATOM 0 HA ASN A 36 9.432 -14.218 4.039 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.743 -12.838 6.431 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.227 -14.508 6.309 1.00 0.00 H new ATOM 0 HD21 ASN A 36 14.009 -13.609 5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.959 -12.564 6.205 1.00 0.00 H new ATOM 575 N PHE A 37 8.277 -11.447 4.448 1.00 0.00 N ATOM 576 CA PHE A 37 7.127 -10.606 4.853 1.00 0.00 C ATOM 577 C PHE A 37 7.253 -10.227 6.327 1.00 0.00 C ATOM 578 O PHE A 37 6.291 -9.839 6.965 1.00 0.00 O ATOM 579 CB PHE A 37 5.793 -11.386 4.576 1.00 0.00 C ATOM 580 CG PHE A 37 4.911 -10.545 3.634 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.578 -9.243 3.970 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.495 -11.050 2.414 1.00 0.00 C ATOM 583 CE1 PHE A 37 3.849 -8.459 3.101 1.00 0.00 C ATOM 584 CE2 PHE A 37 3.764 -10.261 1.545 1.00 0.00 C ATOM 585 CZ PHE A 37 3.444 -8.967 1.889 1.00 0.00 C ATOM 0 H PHE A 37 8.817 -11.087 3.661 1.00 0.00 H new ATOM 0 HA PHE A 37 7.117 -9.684 4.271 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.009 -12.355 4.125 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.268 -11.580 5.511 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.892 -8.838 4.921 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.743 -12.065 2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.596 -7.445 3.373 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.443 -10.661 0.594 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.875 -8.351 1.208 1.00 0.00 H new ATOM 595 N SER A 38 8.470 -10.347 6.815 1.00 0.00 N ATOM 596 CA SER A 38 8.787 -10.017 8.239 1.00 0.00 C ATOM 597 C SER A 38 10.010 -9.125 8.253 1.00 0.00 C ATOM 598 O SER A 38 10.345 -8.525 9.257 1.00 0.00 O ATOM 599 CB SER A 38 9.109 -11.321 8.988 1.00 0.00 C ATOM 600 OG SER A 38 8.080 -12.214 8.591 1.00 0.00 O ATOM 0 H SER A 38 9.271 -10.667 6.270 1.00 0.00 H new ATOM 0 HA SER A 38 7.945 -9.516 8.716 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.094 -11.703 8.718 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.111 -11.170 10.068 1.00 0.00 H new ATOM 0 HG SER A 38 8.291 -12.585 7.709 1.00 0.00 H new ATOM 606 N GLU A 39 10.658 -9.075 7.102 1.00 0.00 N ATOM 607 CA GLU A 39 11.887 -8.244 6.933 1.00 0.00 C ATOM 608 C GLU A 39 11.884 -7.626 5.535 1.00 0.00 C ATOM 609 O GLU A 39 12.761 -7.882 4.730 1.00 0.00 O ATOM 610 CB GLU A 39 13.120 -9.152 7.060 1.00 0.00 C ATOM 611 CG GLU A 39 13.280 -9.620 8.512 1.00 0.00 C ATOM 612 CD GLU A 39 13.692 -8.433 9.388 1.00 0.00 C ATOM 613 OE1 GLU A 39 14.756 -7.903 9.115 1.00 0.00 O ATOM 614 OE2 GLU A 39 12.919 -8.128 10.282 1.00 0.00 O ATOM 0 H GLU A 39 10.375 -9.586 6.266 1.00 0.00 H new ATOM 0 HA GLU A 39 11.911 -7.461 7.691 1.00 0.00 H new ATOM 0 HB2 GLU A 39 13.016 -10.014 6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.013 -8.613 6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.344 -10.045 8.874 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.031 -10.407 8.571 1.00 0.00 H new ATOM 621 N PHE A 40 10.875 -6.836 5.274 1.00 0.00 N ATOM 622 CA PHE A 40 10.752 -6.174 3.956 1.00 0.00 C ATOM 623 C PHE A 40 9.964 -4.890 4.113 1.00 0.00 C ATOM 624 O PHE A 40 10.381 -3.851 3.660 1.00 0.00 O ATOM 625 CB PHE A 40 10.017 -7.132 3.008 1.00 0.00 C ATOM 626 CG PHE A 40 9.654 -6.405 1.711 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.640 -5.826 0.929 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.338 -6.330 1.291 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.312 -5.186 -0.241 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.014 -5.691 0.122 1.00 0.00 C ATOM 631 CZ PHE A 40 8.998 -5.118 -0.647 1.00 0.00 C ATOM 0 H PHE A 40 10.125 -6.623 5.932 1.00 0.00 H new ATOM 0 HA PHE A 40 11.735 -5.934 3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.647 -7.994 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.114 -7.511 3.488 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.673 -5.878 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.559 -6.779 1.889 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.086 -4.735 -0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.983 -5.638 -0.195 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.741 -4.615 -1.568 1.00 0.00 H new ATOM 641 N SER A 41 8.811 -4.991 4.713 1.00 0.00 N ATOM 642 CA SER A 41 7.997 -3.775 4.909 1.00 0.00 C ATOM 643 C SER A 41 8.819 -2.747 5.658 1.00 0.00 C ATOM 644 O SER A 41 8.504 -1.589 5.670 1.00 0.00 O ATOM 645 CB SER A 41 6.755 -4.134 5.742 1.00 0.00 C ATOM 646 OG SER A 41 6.192 -5.251 5.067 1.00 0.00 O ATOM 0 H SER A 41 8.406 -5.856 5.070 1.00 0.00 H new ATOM 0 HA SER A 41 7.691 -3.371 3.944 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.023 -4.383 6.769 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.053 -3.302 5.789 1.00 0.00 H new ATOM 0 HG SER A 41 5.387 -5.547 5.540 1.00 0.00 H new ATOM 652 N LYS A 42 9.868 -3.193 6.290 1.00 0.00 N ATOM 653 CA LYS A 42 10.692 -2.231 7.025 1.00 0.00 C ATOM 654 C LYS A 42 11.313 -1.267 6.026 1.00 0.00 C ATOM 655 O LYS A 42 11.464 -0.088 6.295 1.00 0.00 O ATOM 656 CB LYS A 42 11.803 -2.993 7.776 1.00 0.00 C ATOM 657 CG LYS A 42 11.158 -4.064 8.684 1.00 0.00 C ATOM 658 CD LYS A 42 12.119 -4.423 9.825 1.00 0.00 C ATOM 659 CE LYS A 42 13.457 -4.872 9.238 1.00 0.00 C ATOM 660 NZ LYS A 42 14.299 -5.503 10.294 1.00 0.00 N ATOM 0 H LYS A 42 10.176 -4.165 6.323 1.00 0.00 H new ATOM 0 HA LYS A 42 10.087 -1.678 7.743 1.00 0.00 H new ATOM 0 HB2 LYS A 42 12.483 -3.463 7.065 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.395 -2.301 8.374 1.00 0.00 H new ATOM 0 HG2 LYS A 42 10.218 -3.691 9.091 1.00 0.00 H new ATOM 0 HG3 LYS A 42 10.922 -4.954 8.101 1.00 0.00 H new ATOM 0 HD2 LYS A 42 12.266 -3.562 10.477 1.00 0.00 H new ATOM 0 HD3 LYS A 42 11.693 -5.217 10.438 1.00 0.00 H new ATOM 0 HE2 LYS A 42 13.287 -5.580 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 42 13.979 -4.017 8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 14.855 -6.278 9.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 14.943 -4.792 10.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 13.688 -5.880 11.046 1.00 0.00 H new ATOM 674 N LYS A 43 11.645 -1.798 4.870 1.00 0.00 N ATOM 675 CA LYS A 43 12.254 -0.966 3.816 1.00 0.00 C ATOM 676 C LYS A 43 11.179 -0.191 3.063 1.00 0.00 C ATOM 677 O LYS A 43 11.343 0.980 2.784 1.00 0.00 O ATOM 678 CB LYS A 43 12.999 -1.890 2.824 1.00 0.00 C ATOM 679 CG LYS A 43 14.372 -2.240 3.398 1.00 0.00 C ATOM 680 CD LYS A 43 14.190 -2.984 4.727 1.00 0.00 C ATOM 681 CE LYS A 43 15.502 -3.677 5.104 1.00 0.00 C ATOM 682 NZ LYS A 43 15.825 -4.750 4.122 1.00 0.00 N ATOM 0 H LYS A 43 11.514 -2.779 4.624 1.00 0.00 H new ATOM 0 HA LYS A 43 12.945 -0.257 4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.422 -2.798 2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 43 13.110 -1.394 1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.926 -2.860 2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.956 -1.333 3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 43 13.896 -2.285 5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 43 13.390 -3.719 4.639 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.311 -2.947 5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 43 15.421 -4.103 6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 16.417 -5.473 4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 14.944 -5.187 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 16.340 -4.340 3.317 1.00 0.00 H new ATOM 696 N CYS A 44 10.084 -0.852 2.740 1.00 0.00 N ATOM 697 CA CYS A 44 9.029 -0.142 2.016 1.00 0.00 C ATOM 698 C CYS A 44 8.539 1.021 2.853 1.00 0.00 C ATOM 699 O CYS A 44 8.214 2.072 2.339 1.00 0.00 O ATOM 700 CB CYS A 44 7.897 -1.127 1.745 1.00 0.00 C ATOM 701 SG CYS A 44 8.363 -2.740 1.067 1.00 0.00 S ATOM 0 H CYS A 44 9.898 -1.832 2.951 1.00 0.00 H new ATOM 0 HA CYS A 44 9.404 0.252 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.361 -1.293 2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.196 -0.658 1.054 1.00 0.00 H new ATOM 0 HG CYS A 44 9.130 -3.361 1.913 1.00 0.00 H new ATOM 707 N SER A 45 8.495 0.812 4.132 1.00 0.00 N ATOM 708 CA SER A 45 8.032 1.904 5.027 1.00 0.00 C ATOM 709 C SER A 45 8.968 3.089 4.865 1.00 0.00 C ATOM 710 O SER A 45 8.546 4.225 4.785 1.00 0.00 O ATOM 711 CB SER A 45 8.098 1.417 6.493 1.00 0.00 C ATOM 712 OG SER A 45 8.085 2.612 7.264 1.00 0.00 O ATOM 0 H SER A 45 8.756 -0.058 4.596 1.00 0.00 H new ATOM 0 HA SER A 45 7.010 2.188 4.775 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.250 0.777 6.738 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.001 0.835 6.678 1.00 0.00 H new ATOM 0 HG SER A 45 8.123 2.387 8.217 1.00 0.00 H new ATOM 718 N GLU A 46 10.238 2.785 4.820 1.00 0.00 N ATOM 719 CA GLU A 46 11.246 3.853 4.663 1.00 0.00 C ATOM 720 C GLU A 46 11.168 4.430 3.256 1.00 0.00 C ATOM 721 O GLU A 46 11.796 5.431 2.956 1.00 0.00 O ATOM 722 CB GLU A 46 12.637 3.217 4.877 1.00 0.00 C ATOM 723 CG GLU A 46 13.652 4.305 5.224 1.00 0.00 C ATOM 724 CD GLU A 46 14.971 3.644 5.631 1.00 0.00 C ATOM 725 OE1 GLU A 46 14.992 3.111 6.729 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.881 3.706 4.821 1.00 0.00 O ATOM 0 H GLU A 46 10.613 1.839 4.886 1.00 0.00 H new ATOM 0 HA GLU A 46 11.069 4.653 5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.591 2.480 5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.949 2.689 3.976 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.808 4.961 4.368 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.275 4.926 6.037 1.00 0.00 H new ATOM 733 N ARG A 47 10.382 3.762 2.421 1.00 0.00 N ATOM 734 CA ARG A 47 10.195 4.191 1.004 1.00 0.00 C ATOM 735 C ARG A 47 8.809 4.830 0.801 1.00 0.00 C ATOM 736 O ARG A 47 8.543 5.412 -0.232 1.00 0.00 O ATOM 737 CB ARG A 47 10.308 2.916 0.125 1.00 0.00 C ATOM 738 CG ARG A 47 10.805 3.280 -1.278 1.00 0.00 C ATOM 739 CD ARG A 47 11.212 1.996 -2.003 1.00 0.00 C ATOM 740 NE ARG A 47 11.573 2.330 -3.404 1.00 0.00 N ATOM 741 CZ ARG A 47 11.688 1.371 -4.284 1.00 0.00 C ATOM 742 NH1 ARG A 47 11.481 0.138 -3.907 1.00 0.00 N ATOM 743 NH2 ARG A 47 12.004 1.680 -5.512 1.00 0.00 N ATOM 0 H ARG A 47 9.859 2.925 2.679 1.00 0.00 H new ATOM 0 HA ARG A 47 10.946 4.933 0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.993 2.206 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.337 2.425 0.058 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.022 3.796 -1.834 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.653 3.962 -1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.057 1.529 -1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.393 1.277 -1.986 1.00 0.00 H new ATOM 0 HE ARG A 47 11.730 3.300 -3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 47 11.234 -0.064 -2.938 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.567 -0.623 -4.581 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.156 2.655 -5.769 1.00 0.00 H new ATOM 0 HH22 ARG A 47 12.099 0.946 -6.214 1.00 0.00 H new ATOM 757 N TRP A 48 7.965 4.689 1.807 1.00 0.00 N ATOM 758 CA TRP A 48 6.573 5.262 1.752 1.00 0.00 C ATOM 759 C TRP A 48 6.496 6.555 2.567 1.00 0.00 C ATOM 760 O TRP A 48 6.158 7.603 2.051 1.00 0.00 O ATOM 761 CB TRP A 48 5.651 4.181 2.365 1.00 0.00 C ATOM 762 CG TRP A 48 4.361 4.770 2.957 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.221 5.073 4.230 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.210 4.853 2.327 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.906 5.324 4.361 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.192 5.206 3.191 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.929 4.620 1.002 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.895 5.311 2.739 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.619 4.729 0.543 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.606 5.074 1.420 1.00 0.00 C ATOM 0 H TRP A 48 8.185 4.196 2.672 1.00 0.00 H new ATOM 0 HA TRP A 48 6.279 5.509 0.732 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.394 3.451 1.598 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.193 3.646 3.145 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.985 5.111 4.993 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.476 5.579 5.250 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.722 4.353 0.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.105 5.580 3.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.394 4.544 -0.497 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.411 5.156 1.066 1.00 0.00 H new ATOM 781 N LYS A 49 6.803 6.438 3.818 1.00 0.00 N ATOM 782 CA LYS A 49 6.768 7.638 4.726 1.00 0.00 C ATOM 783 C LYS A 49 7.532 8.821 4.125 1.00 0.00 C ATOM 784 O LYS A 49 7.340 9.956 4.513 1.00 0.00 O ATOM 785 CB LYS A 49 7.486 7.280 6.048 1.00 0.00 C ATOM 786 CG LYS A 49 6.695 6.214 6.817 1.00 0.00 C ATOM 787 CD LYS A 49 7.199 6.159 8.269 1.00 0.00 C ATOM 788 CE LYS A 49 6.277 5.254 9.087 1.00 0.00 C ATOM 789 NZ LYS A 49 4.971 5.928 9.325 1.00 0.00 N ATOM 0 H LYS A 49 7.080 5.565 4.267 1.00 0.00 H new ATOM 0 HA LYS A 49 5.723 7.909 4.875 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.490 6.913 5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.596 8.174 6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.631 6.449 6.798 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.815 5.241 6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.220 5.779 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.219 7.161 8.698 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.118 4.313 8.560 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.747 5.010 10.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.478 5.461 10.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.134 6.927 9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.387 5.867 8.467 1.00 0.00 H new ATOM 803 N THR A 50 8.380 8.521 3.189 1.00 0.00 N ATOM 804 CA THR A 50 9.190 9.578 2.532 1.00 0.00 C ATOM 805 C THR A 50 8.442 10.306 1.419 1.00 0.00 C ATOM 806 O THR A 50 8.629 11.491 1.222 1.00 0.00 O ATOM 807 CB THR A 50 10.406 8.874 1.926 1.00 0.00 C ATOM 808 OG1 THR A 50 10.827 9.660 0.822 1.00 0.00 O ATOM 809 CG2 THR A 50 9.975 7.535 1.319 1.00 0.00 C ATOM 0 H THR A 50 8.549 7.576 2.846 1.00 0.00 H new ATOM 0 HA THR A 50 9.452 10.333 3.274 1.00 0.00 H new ATOM 0 HB THR A 50 11.171 8.737 2.690 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.609 9.244 0.403 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.842 7.035 0.888 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.543 6.905 2.097 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.233 7.711 0.540 1.00 0.00 H new ATOM 817 N MET A 51 7.633 9.594 0.707 1.00 0.00 N ATOM 818 CA MET A 51 6.882 10.241 -0.389 1.00 0.00 C ATOM 819 C MET A 51 6.024 11.390 0.116 1.00 0.00 C ATOM 820 O MET A 51 5.963 11.646 1.303 1.00 0.00 O ATOM 821 CB MET A 51 5.981 9.191 -1.049 1.00 0.00 C ATOM 822 CG MET A 51 6.837 8.008 -1.523 1.00 0.00 C ATOM 823 SD MET A 51 6.100 6.876 -2.733 1.00 0.00 S ATOM 824 CE MET A 51 4.635 6.410 -1.772 1.00 0.00 C ATOM 0 H MET A 51 7.458 8.597 0.834 1.00 0.00 H new ATOM 0 HA MET A 51 7.597 10.649 -1.103 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.226 8.847 -0.342 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.450 9.631 -1.893 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.756 8.408 -1.952 1.00 0.00 H new ATOM 0 HG3 MET A 51 7.121 7.426 -0.647 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.089 5.627 -2.298 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.944 6.043 -0.793 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.990 7.280 -1.646 1.00 0.00 H new ATOM 834 N SER A 52 5.355 12.054 -0.816 1.00 0.00 N ATOM 835 CA SER A 52 4.474 13.210 -0.450 1.00 0.00 C ATOM 836 C SER A 52 3.020 12.785 -0.442 1.00 0.00 C ATOM 837 O SER A 52 2.667 11.793 -1.044 1.00 0.00 O ATOM 838 CB SER A 52 4.652 14.294 -1.525 1.00 0.00 C ATOM 839 OG SER A 52 6.001 14.711 -1.379 1.00 0.00 O ATOM 0 H SER A 52 5.387 11.838 -1.812 1.00 0.00 H new ATOM 0 HA SER A 52 4.744 13.576 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.463 13.900 -2.523 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.960 15.123 -1.373 1.00 0.00 H new ATOM 0 HG SER A 52 6.201 15.409 -2.037 1.00 0.00 H new ATOM 845 N ALA A 53 2.202 13.534 0.263 1.00 0.00 N ATOM 846 CA ALA A 53 0.760 13.193 0.324 1.00 0.00 C ATOM 847 C ALA A 53 0.201 12.970 -1.069 1.00 0.00 C ATOM 848 O ALA A 53 -0.766 12.257 -1.250 1.00 0.00 O ATOM 849 CB ALA A 53 0.010 14.353 0.969 1.00 0.00 C ATOM 0 H ALA A 53 2.478 14.361 0.793 1.00 0.00 H new ATOM 0 HA ALA A 53 0.639 12.279 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.053 14.116 1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.394 14.520 1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.152 15.254 0.373 1.00 0.00 H new ATOM 855 N LYS A 54 0.822 13.592 -2.033 1.00 0.00 N ATOM 856 CA LYS A 54 0.344 13.428 -3.420 1.00 0.00 C ATOM 857 C LYS A 54 0.395 11.960 -3.799 1.00 0.00 C ATOM 858 O LYS A 54 -0.615 11.357 -4.147 1.00 0.00 O ATOM 859 CB LYS A 54 1.276 14.216 -4.361 1.00 0.00 C ATOM 860 CG LYS A 54 1.460 15.641 -3.826 1.00 0.00 C ATOM 861 CD LYS A 54 2.406 16.408 -4.754 1.00 0.00 C ATOM 862 CE LYS A 54 2.881 17.682 -4.050 1.00 0.00 C ATOM 863 NZ LYS A 54 1.718 18.516 -3.638 1.00 0.00 N ATOM 0 H LYS A 54 1.632 14.200 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.679 13.795 -3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.242 13.717 -4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.855 14.245 -5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.497 16.148 -3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.866 15.613 -2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.260 15.784 -5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.896 16.661 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.476 17.420 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.527 18.253 -4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.045 19.474 -3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.035 18.569 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.261 18.088 -2.807 1.00 0.00 H new ATOM 877 N GLU A 55 1.570 11.392 -3.713 1.00 0.00 N ATOM 878 CA GLU A 55 1.692 9.973 -4.063 1.00 0.00 C ATOM 879 C GLU A 55 0.913 9.140 -3.064 1.00 0.00 C ATOM 880 O GLU A 55 0.151 8.279 -3.433 1.00 0.00 O ATOM 881 CB GLU A 55 3.180 9.571 -4.015 1.00 0.00 C ATOM 882 CG GLU A 55 4.033 10.689 -4.633 1.00 0.00 C ATOM 883 CD GLU A 55 3.490 11.040 -6.022 1.00 0.00 C ATOM 884 OE1 GLU A 55 3.240 10.099 -6.759 1.00 0.00 O ATOM 885 OE2 GLU A 55 3.356 12.226 -6.265 1.00 0.00 O ATOM 0 H GLU A 55 2.431 11.853 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 55 1.295 9.803 -5.064 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.486 9.393 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.334 8.639 -4.559 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.016 11.570 -3.991 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.072 10.369 -4.708 1.00 0.00 H new ATOM 892 N LYS A 56 1.088 9.434 -1.805 1.00 0.00 N ATOM 893 CA LYS A 56 0.356 8.659 -0.795 1.00 0.00 C ATOM 894 C LYS A 56 -1.125 8.986 -0.901 1.00 0.00 C ATOM 895 O LYS A 56 -1.936 8.493 -0.143 1.00 0.00 O ATOM 896 CB LYS A 56 0.883 9.052 0.599 1.00 0.00 C ATOM 897 CG LYS A 56 2.182 8.291 0.880 1.00 0.00 C ATOM 898 CD LYS A 56 2.813 8.793 2.209 1.00 0.00 C ATOM 899 CE LYS A 56 3.596 10.117 1.996 1.00 0.00 C ATOM 900 NZ LYS A 56 2.747 11.286 2.355 1.00 0.00 N ATOM 0 H LYS A 56 1.699 10.168 -1.447 1.00 0.00 H new ATOM 0 HA LYS A 56 0.499 7.590 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.060 10.127 0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.139 8.819 1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.981 7.222 0.944 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.883 8.435 0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.029 8.947 2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.484 8.031 2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.499 10.115 2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.914 10.196 0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.239 12.165 2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.845 11.230 1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.563 11.280 3.379 1.00 0.00 H new ATOM 914 N GLY A 57 -1.439 9.827 -1.865 1.00 0.00 N ATOM 915 CA GLY A 57 -2.857 10.231 -2.078 1.00 0.00 C ATOM 916 C GLY A 57 -3.591 9.190 -2.925 1.00 0.00 C ATOM 917 O GLY A 57 -4.704 8.815 -2.613 1.00 0.00 O ATOM 0 H GLY A 57 -0.769 10.247 -2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.357 10.344 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.894 11.202 -2.572 1.00 0.00 H new ATOM 921 N LYS A 58 -2.967 8.744 -3.990 1.00 0.00 N ATOM 922 CA LYS A 58 -3.650 7.730 -4.831 1.00 0.00 C ATOM 923 C LYS A 58 -3.669 6.395 -4.110 1.00 0.00 C ATOM 924 O LYS A 58 -4.474 5.533 -4.403 1.00 0.00 O ATOM 925 CB LYS A 58 -2.877 7.574 -6.150 1.00 0.00 C ATOM 926 CG LYS A 58 -1.372 7.325 -5.844 1.00 0.00 C ATOM 927 CD LYS A 58 -0.790 6.369 -6.872 1.00 0.00 C ATOM 928 CE LYS A 58 0.735 6.374 -6.758 1.00 0.00 C ATOM 929 NZ LYS A 58 1.311 5.163 -7.410 1.00 0.00 N ATOM 0 H LYS A 58 -2.040 9.033 -4.301 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.673 8.051 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.284 6.743 -6.726 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.992 8.471 -6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.827 8.269 -5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.259 6.910 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.175 5.362 -6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.092 6.667 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.138 7.272 -7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.027 6.403 -5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.203 5.414 -7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.494 4.435 -6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.639 4.794 -8.113 1.00 0.00 H new ATOM 943 N PHE A 59 -2.771 6.257 -3.170 1.00 0.00 N ATOM 944 CA PHE A 59 -2.695 4.992 -2.394 1.00 0.00 C ATOM 945 C PHE A 59 -3.752 5.045 -1.330 1.00 0.00 C ATOM 946 O PHE A 59 -4.272 4.034 -0.897 1.00 0.00 O ATOM 947 CB PHE A 59 -1.303 4.888 -1.717 1.00 0.00 C ATOM 948 CG PHE A 59 -0.270 4.347 -2.720 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.424 3.090 -3.280 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.832 5.104 -3.072 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.509 2.608 -4.175 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.761 4.619 -3.963 1.00 0.00 C ATOM 953 CZ PHE A 59 1.600 3.372 -4.514 1.00 0.00 C ATOM 0 H PHE A 59 -2.088 6.968 -2.909 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.844 4.132 -3.048 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.992 5.868 -1.354 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.359 4.230 -0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.278 2.484 -3.015 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.965 6.086 -2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.382 1.628 -4.610 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.618 5.220 -4.229 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.330 2.992 -5.213 1.00 0.00 H new ATOM 963 N GLU A 60 -4.050 6.244 -0.926 1.00 0.00 N ATOM 964 CA GLU A 60 -5.064 6.431 0.103 1.00 0.00 C ATOM 965 C GLU A 60 -6.411 6.151 -0.525 1.00 0.00 C ATOM 966 O GLU A 60 -7.373 5.829 0.148 1.00 0.00 O ATOM 967 CB GLU A 60 -4.985 7.914 0.578 1.00 0.00 C ATOM 968 CG GLU A 60 -4.247 8.000 1.929 1.00 0.00 C ATOM 969 CD GLU A 60 -5.201 7.611 3.066 1.00 0.00 C ATOM 970 OE1 GLU A 60 -6.211 8.286 3.182 1.00 0.00 O ATOM 971 OE2 GLU A 60 -4.862 6.663 3.755 1.00 0.00 O ATOM 0 H GLU A 60 -3.622 7.101 -1.277 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.914 5.767 0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.465 8.516 -0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.989 8.326 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.382 7.337 1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -3.872 9.012 2.086 1.00 0.00 H new ATOM 978 N ASP A 61 -6.433 6.272 -1.826 1.00 0.00 N ATOM 979 CA ASP A 61 -7.685 6.027 -2.578 1.00 0.00 C ATOM 980 C ASP A 61 -7.854 4.544 -2.856 1.00 0.00 C ATOM 981 O ASP A 61 -8.959 4.041 -2.889 1.00 0.00 O ATOM 982 CB ASP A 61 -7.587 6.778 -3.910 1.00 0.00 C ATOM 983 CG ASP A 61 -8.966 6.826 -4.571 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.721 7.701 -4.183 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.189 5.982 -5.425 1.00 0.00 O ATOM 0 H ASP A 61 -5.629 6.532 -2.398 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.539 6.371 -1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.217 7.789 -3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.874 6.282 -4.568 1.00 0.00 H new ATOM 990 N MET A 62 -6.757 3.862 -3.071 1.00 0.00 N ATOM 991 CA MET A 62 -6.861 2.419 -3.342 1.00 0.00 C ATOM 992 C MET A 62 -7.266 1.704 -2.074 1.00 0.00 C ATOM 993 O MET A 62 -8.131 0.857 -2.089 1.00 0.00 O ATOM 994 CB MET A 62 -5.491 1.890 -3.832 1.00 0.00 C ATOM 995 CG MET A 62 -5.293 2.241 -5.327 1.00 0.00 C ATOM 996 SD MET A 62 -4.013 1.340 -6.238 1.00 0.00 S ATOM 997 CE MET A 62 -2.646 1.643 -5.093 1.00 0.00 C ATOM 0 H MET A 62 -5.812 4.246 -3.068 1.00 0.00 H new ATOM 0 HA MET A 62 -7.611 2.239 -4.113 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.689 2.328 -3.238 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.438 0.810 -3.693 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.243 2.083 -5.838 1.00 0.00 H new ATOM 0 HG3 MET A 62 -5.068 3.305 -5.395 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.710 1.323 -5.551 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.592 2.707 -4.864 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.811 1.082 -4.173 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.627 2.043 -0.991 1.00 0.00 N ATOM 1008 CA ALA A 63 -6.985 1.383 0.275 1.00 0.00 C ATOM 1009 C ALA A 63 -8.443 1.712 0.591 1.00 0.00 C ATOM 1010 O ALA A 63 -9.153 0.919 1.177 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.059 1.915 1.401 1.00 0.00 C ATOM 0 H ALA A 63 -5.884 2.739 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.862 0.303 0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.317 1.431 2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.021 1.695 1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.188 2.993 1.499 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.859 2.892 0.184 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.252 3.294 0.442 1.00 0.00 C ATOM 1019 C LYS A 64 -11.167 2.493 -0.461 1.00 0.00 C ATOM 1020 O LYS A 64 -12.265 2.128 -0.084 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.404 4.795 0.129 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.875 5.189 0.263 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.985 6.716 0.294 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.464 7.114 0.307 1.00 0.00 C ATOM 1025 NZ LYS A 64 -13.608 8.574 0.562 1.00 0.00 N ATOM 0 H LYS A 64 -8.288 3.578 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.512 3.110 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.793 5.385 0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.049 5.006 -0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.449 4.788 -0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.297 4.763 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.482 7.111 1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.488 7.146 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.924 6.858 -0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.992 6.550 1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.617 8.828 0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.187 8.809 1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.121 9.107 -0.187 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.691 2.226 -1.653 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.504 1.454 -2.591 1.00 0.00 C ATOM 1041 C ALA A 65 -11.575 0.030 -2.111 1.00 0.00 C ATOM 1042 O ALA A 65 -12.535 -0.677 -2.353 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.840 1.492 -3.978 1.00 0.00 C ATOM 0 H ALA A 65 -9.776 2.516 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.508 1.874 -2.654 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.440 0.918 -4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.767 2.525 -4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.841 1.060 -3.915 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.543 -0.369 -1.431 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.499 -1.737 -0.907 1.00 0.00 C ATOM 1051 C ASP A 66 -11.401 -1.808 0.302 1.00 0.00 C ATOM 1052 O ASP A 66 -11.966 -2.833 0.612 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.049 -2.055 -0.501 1.00 0.00 C ATOM 1054 CG ASP A 66 -8.870 -3.571 -0.373 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -9.623 -4.144 0.392 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -7.986 -4.070 -1.050 1.00 0.00 O ATOM 0 H ASP A 66 -9.727 0.205 -1.219 1.00 0.00 H new ATOM 0 HA ASP A 66 -10.832 -2.456 -1.655 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.358 -1.659 -1.245 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.811 -1.570 0.446 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.515 -0.703 0.980 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.372 -0.685 2.160 1.00 0.00 C ATOM 1063 C LYS A 67 -13.783 -1.037 1.734 1.00 0.00 C ATOM 1064 O LYS A 67 -14.528 -1.640 2.473 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.355 0.734 2.768 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.850 0.669 4.221 1.00 0.00 C ATOM 1067 CD LYS A 67 -13.253 2.076 4.686 1.00 0.00 C ATOM 1068 CE LYS A 67 -12.022 2.990 4.679 1.00 0.00 C ATOM 1069 NZ LYS A 67 -10.872 2.321 5.346 1.00 0.00 N ATOM 0 H LYS A 67 -11.049 0.177 0.758 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.018 -1.402 2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.346 1.145 2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.991 1.400 2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.700 -0.009 4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.067 0.271 4.866 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -14.023 2.481 4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.680 2.031 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -11.757 3.245 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -12.253 3.925 5.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -10.167 3.035 5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -11.206 1.819 6.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -10.438 1.641 4.690 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.129 -0.643 0.527 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.480 -0.945 0.028 1.00 0.00 C ATOM 1085 C ALA A 68 -15.604 -2.420 -0.300 1.00 0.00 C ATOM 1086 O ALA A 68 -16.647 -3.012 -0.122 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.737 -0.126 -1.247 1.00 0.00 C ATOM 0 H ALA A 68 -13.528 -0.130 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.208 -0.689 0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.736 -0.344 -1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.659 0.937 -1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -14.998 -0.390 -2.004 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.533 -2.989 -0.779 1.00 0.00 N ATOM 1094 CA ARG A 69 -14.571 -4.436 -1.124 1.00 0.00 C ATOM 1095 C ARG A 69 -14.768 -5.268 0.139 1.00 0.00 C ATOM 1096 O ARG A 69 -15.319 -6.351 0.095 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.234 -4.837 -1.776 1.00 0.00 C ATOM 1098 CG ARG A 69 -13.137 -4.210 -3.180 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.191 -4.842 -4.123 1.00 0.00 C ATOM 1100 NE ARG A 69 -15.407 -3.982 -4.134 1.00 0.00 N ATOM 1101 CZ ARG A 69 -16.432 -4.330 -4.865 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -16.363 -5.428 -5.568 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -17.491 -3.566 -4.875 1.00 0.00 N ATOM 0 H ARG A 69 -13.642 -2.520 -0.945 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.397 -4.616 -1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.401 -4.501 -1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.162 -5.922 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.294 -3.133 -3.117 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.137 -4.363 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.787 -4.936 -5.131 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -14.444 -5.847 -3.786 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.439 -3.129 -3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -15.518 -5.999 -5.541 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -17.154 -5.715 -6.144 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.509 -2.712 -4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -18.300 -3.823 -5.440 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.304 -4.746 1.241 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.453 -5.482 2.517 1.00 0.00 C ATOM 1119 C TYR A 70 -15.904 -5.440 2.979 1.00 0.00 C ATOM 1120 O TYR A 70 -16.459 -6.440 3.391 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.563 -4.799 3.574 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.810 -5.436 4.941 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.868 -5.023 5.726 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.980 -6.435 5.411 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -15.091 -5.596 6.959 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -13.204 -7.010 6.645 1.00 0.00 C ATOM 1127 CZ TYR A 70 -14.262 -6.594 7.430 1.00 0.00 C ATOM 1128 OH TYR A 70 -14.486 -7.165 8.664 1.00 0.00 O ATOM 0 H TYR A 70 -13.831 -3.845 1.308 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.158 -6.522 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.513 -4.899 3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.782 -3.732 3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -15.526 -4.244 5.371 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -12.149 -6.769 4.808 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -15.922 -5.261 7.562 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -12.548 -7.791 7.000 1.00 0.00 H new ATOM 0 HH TYR A 70 -13.807 -7.851 8.835 1.00 0.00 H new