USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 466 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 40 THR OG1 : rot -140:sc= -0.734 USER MOD Set 1.2: A 58 LYS NZ :NH3+ -160:sc= 0.688 (180deg=-0.958) USER MOD Set 2.1: A 48 CYS SG : rot 144:sc= 1.23 USER MOD Set 2.2: A 50 HIS : no HE2:sc= -4! C(o=-2.6!,f=-3.8!) USER MOD Set 2.3: A 51 CYS SG : rot -42:sc= 0.806 USER MOD Set 2.4: A 53 THR OG1 : rot 105:sc= 0.952 USER MOD Set 2.5: A 64 HIS : no HE2:sc= -0.921 K(o=-2.6,f=-5.3) USER MOD Set 2.6: A 69 HIS : no HD1:sc= -0.0082 X(o=-2.6,f=-2.9) USER MOD Set 2.7: A 71 TYR OH : rot 180:sc= -0.634 USER MOD Set 3.1: A 18 CYS SG : rot 20:sc= -2.45 USER MOD Set 3.2: A 21 CYS SG : rot -53:sc= -1.6! USER MOD Set 3.3: A 34 HIS : no HD1:sc= -1.49 K(o=-16,f=-22!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -10.8! C(o=-16!,f=-16!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-0.62) USER MOD Single : A 26 THR OG1 : rot -24:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= -0.674 K(o=-0.67,f=-3.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc=-0.00515 USER MOD Single : A 31 MET CE :methyl 160:sc= -1.2 (180deg=-2.45!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -114:sc= -0.0955 (180deg=-0.796) USER MOD Single : A 37 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.0699 K(o=-0.07,f=-1.7!) USER MOD Single : A 45 LYS NZ :NH3+ 137:sc= -2.5! (180deg=-5.67!) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=-0.0009) USER MOD Single : A 59 SER OG : rot 110:sc= -1.87 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.064 K(o=-0.064,f=-1.4) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.395 -4.724 -7.561 1.00 0.00 N ATOM 155 CA LYS A 14 -9.181 -4.171 -6.973 1.00 0.00 C ATOM 156 C LYS A 14 -9.153 -4.402 -5.466 1.00 0.00 C ATOM 157 O LYS A 14 -9.852 -3.740 -4.699 1.00 0.00 O ATOM 158 CB LYS A 14 -9.080 -2.674 -7.272 1.00 0.00 C ATOM 159 CG LYS A 14 -8.905 -2.359 -8.748 1.00 0.00 C ATOM 160 CD LYS A 14 -9.161 -0.890 -9.038 1.00 0.00 C ATOM 161 CE LYS A 14 -9.004 -0.579 -10.519 1.00 0.00 C ATOM 162 NZ LYS A 14 -8.572 0.828 -10.747 1.00 0.00 N ATOM 0 HA LYS A 14 -8.327 -4.682 -7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.979 -2.178 -6.907 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.239 -2.257 -6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.894 -2.622 -9.060 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.589 -2.971 -9.335 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.167 -0.624 -8.714 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.468 -0.278 -8.461 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.274 -1.259 -10.958 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.951 -0.756 -11.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.476 1.001 -11.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.281 1.477 -10.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.656 0.990 -10.281 1.00 0.00 H new ATOM 176 N PRO A 15 -8.324 -5.363 -5.029 1.00 0.00 N ATOM 177 CA PRO A 15 -8.184 -5.701 -3.609 1.00 0.00 C ATOM 178 C PRO A 15 -7.484 -4.602 -2.818 1.00 0.00 C ATOM 179 O PRO A 15 -7.240 -4.746 -1.619 1.00 0.00 O ATOM 180 CB PRO A 15 -7.329 -6.971 -3.631 1.00 0.00 C ATOM 181 CG PRO A 15 -6.561 -6.889 -4.905 1.00 0.00 C ATOM 182 CD PRO A 15 -7.461 -6.192 -5.887 1.00 0.00 C ATOM 0 HA PRO A 15 -9.151 -5.829 -3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.663 -7.015 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.950 -7.867 -3.600 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.632 -6.335 -4.766 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.290 -7.883 -5.262 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.893 -5.585 -6.592 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.042 -6.903 -6.474 1.00 0.00 H new ATOM 190 N TYR A 16 -7.165 -3.504 -3.494 1.00 0.00 N ATOM 191 CA TYR A 16 -6.492 -2.380 -2.854 1.00 0.00 C ATOM 192 C TYR A 16 -7.197 -1.067 -3.176 1.00 0.00 C ATOM 193 O TYR A 16 -7.885 -0.953 -4.190 1.00 0.00 O ATOM 194 CB TYR A 16 -5.031 -2.311 -3.302 1.00 0.00 C ATOM 195 CG TYR A 16 -4.149 -3.356 -2.656 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.623 -3.159 -1.385 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.842 -4.539 -3.316 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.817 -4.111 -0.790 1.00 0.00 C ATOM 199 CE2 TYR A 16 -3.037 -5.496 -2.729 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.527 -5.278 -1.466 1.00 0.00 C ATOM 201 OH TYR A 16 -1.724 -6.228 -0.879 1.00 0.00 O ATOM 0 H TYR A 16 -7.362 -3.368 -4.486 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.528 -2.535 -1.776 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.986 -2.429 -4.385 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.636 -1.322 -3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.848 -2.246 -0.853 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.239 -4.714 -4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.416 -3.942 0.199 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.808 -6.410 -3.256 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.620 -6.989 -1.487 1.00 0.00 H new ATOM 211 N GLU A 17 -7.020 -0.078 -2.306 1.00 0.00 N ATOM 212 CA GLU A 17 -7.639 1.228 -2.498 1.00 0.00 C ATOM 213 C GLU A 17 -6.971 2.282 -1.620 1.00 0.00 C ATOM 214 O GLU A 17 -6.548 1.995 -0.499 1.00 0.00 O ATOM 215 CB GLU A 17 -9.135 1.160 -2.183 1.00 0.00 C ATOM 216 CG GLU A 17 -9.868 2.469 -2.421 1.00 0.00 C ATOM 217 CD GLU A 17 -11.147 2.577 -1.613 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.150 2.135 -0.445 1.00 0.00 O ATOM 219 OE2 GLU A 17 -12.144 3.104 -2.149 1.00 0.00 O ATOM 0 H GLU A 17 -6.453 -0.156 -1.462 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.507 1.513 -3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.591 0.382 -2.795 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.265 0.865 -1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.211 3.301 -2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.104 2.562 -3.481 1.00 0.00 H new ATOM 226 N CYS A 18 -6.879 3.503 -2.136 1.00 0.00 N ATOM 227 CA CYS A 18 -6.262 4.600 -1.402 1.00 0.00 C ATOM 228 C CYS A 18 -7.230 5.180 -0.375 1.00 0.00 C ATOM 229 O CYS A 18 -8.342 5.587 -0.715 1.00 0.00 O ATOM 230 CB CYS A 18 -5.808 5.697 -2.367 1.00 0.00 C ATOM 231 SG CYS A 18 -4.849 7.031 -1.580 1.00 0.00 S ATOM 0 H CYS A 18 -7.225 3.757 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.393 4.207 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.204 5.246 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.686 6.130 -2.847 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.371 6.611 -0.447 1.00 0.00 H new ATOM 236 N TYR A 19 -6.801 5.215 0.882 1.00 0.00 N ATOM 237 CA TYR A 19 -7.630 5.742 1.959 1.00 0.00 C ATOM 238 C TYR A 19 -7.528 7.263 2.030 1.00 0.00 C ATOM 239 O TYR A 19 -7.891 7.874 3.035 1.00 0.00 O ATOM 240 CB TYR A 19 -7.215 5.129 3.297 1.00 0.00 C ATOM 241 CG TYR A 19 -5.718 5.061 3.494 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.972 6.215 3.703 1.00 0.00 C ATOM 243 CD2 TYR A 19 -5.049 3.844 3.473 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.603 6.158 3.882 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.681 3.777 3.653 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.962 4.937 3.857 1.00 0.00 C ATOM 247 OH TYR A 19 -1.599 4.875 4.037 1.00 0.00 O ATOM 0 H TYR A 19 -5.883 4.884 1.180 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.666 5.474 1.750 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.653 5.713 4.106 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.629 4.123 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.471 7.173 3.726 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.608 2.934 3.313 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.038 7.065 4.041 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.177 2.822 3.634 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.305 3.941 3.992 1.00 0.00 H new ATOM 257 N ILE A 20 -7.032 7.867 0.955 1.00 0.00 N ATOM 258 CA ILE A 20 -6.883 9.315 0.894 1.00 0.00 C ATOM 259 C ILE A 20 -7.808 9.919 -0.157 1.00 0.00 C ATOM 260 O ILE A 20 -8.511 10.895 0.105 1.00 0.00 O ATOM 261 CB ILE A 20 -5.431 9.719 0.577 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.479 9.152 1.631 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.307 11.234 0.503 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.017 9.326 1.282 1.00 0.00 C ATOM 0 H ILE A 20 -6.727 7.376 0.115 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.152 9.701 1.877 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.157 9.304 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.676 9.638 2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.688 8.091 1.764 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.275 11.504 0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.961 11.615 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.596 11.670 1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.401 8.901 2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.804 8.816 0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.792 10.387 1.177 1.00 0.00 H new ATOM 276 N CYS A 21 -7.805 9.330 -1.349 1.00 0.00 N ATOM 277 CA CYS A 21 -8.644 9.808 -2.440 1.00 0.00 C ATOM 278 C CYS A 21 -9.667 8.750 -2.843 1.00 0.00 C ATOM 279 O CYS A 21 -10.548 9.003 -3.665 1.00 0.00 O ATOM 280 CB CYS A 21 -7.782 10.185 -3.647 1.00 0.00 C ATOM 281 SG CYS A 21 -6.875 8.786 -4.379 1.00 0.00 S ATOM 0 H CYS A 21 -7.230 8.521 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.179 10.692 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.420 10.630 -4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.066 10.950 -3.344 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.187 8.184 -3.455 1.00 0.00 H new ATOM 286 N HIS A 22 -9.543 7.562 -2.258 1.00 0.00 N ATOM 287 CA HIS A 22 -10.457 6.465 -2.555 1.00 0.00 C ATOM 288 C HIS A 22 -10.173 5.879 -3.935 1.00 0.00 C ATOM 289 O HIS A 22 -11.064 5.330 -4.583 1.00 0.00 O ATOM 290 CB HIS A 22 -11.907 6.946 -2.481 1.00 0.00 C ATOM 291 CG HIS A 22 -12.185 7.831 -1.305 1.00 0.00 C ATOM 292 ND1 HIS A 22 -12.474 7.342 -0.048 1.00 0.00 N ATOM 293 CD2 HIS A 22 -12.215 9.180 -1.199 1.00 0.00 C ATOM 294 CE1 HIS A 22 -12.672 8.353 0.779 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.521 9.479 0.106 1.00 0.00 N ATOM 0 H HIS A 22 -8.819 7.335 -1.576 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.302 5.685 -1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.149 7.485 -3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.567 6.080 -2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -12.032 9.889 -1.993 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.916 8.272 1.828 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.616 10.418 0.493 1.00 0.00 H new ATOM 303 N ALA A 23 -8.926 6.001 -4.379 1.00 0.00 N ATOM 304 CA ALA A 23 -8.525 5.483 -5.681 1.00 0.00 C ATOM 305 C ALA A 23 -8.202 3.995 -5.603 1.00 0.00 C ATOM 306 O ALA A 23 -7.183 3.600 -5.037 1.00 0.00 O ATOM 307 CB ALA A 23 -7.327 6.258 -6.211 1.00 0.00 C ATOM 0 H ALA A 23 -8.177 6.454 -3.856 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.360 5.612 -6.369 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.038 5.861 -7.184 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.591 7.311 -6.313 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.493 6.158 -5.516 1.00 0.00 H new ATOM 313 N ARG A 24 -9.076 3.174 -6.175 1.00 0.00 N ATOM 314 CA ARG A 24 -8.885 1.729 -6.169 1.00 0.00 C ATOM 315 C ARG A 24 -7.623 1.344 -6.937 1.00 0.00 C ATOM 316 O ARG A 24 -7.161 2.086 -7.803 1.00 0.00 O ATOM 317 CB ARG A 24 -10.100 1.029 -6.781 1.00 0.00 C ATOM 318 CG ARG A 24 -11.406 1.345 -6.071 1.00 0.00 C ATOM 319 CD ARG A 24 -11.701 0.336 -4.972 1.00 0.00 C ATOM 320 NE ARG A 24 -13.103 0.365 -4.564 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.719 -0.656 -3.978 1.00 0.00 C ATOM 322 NH1 ARG A 24 -13.059 -1.780 -3.732 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.997 -0.554 -3.636 1.00 0.00 N ATOM 0 H ARG A 24 -9.924 3.485 -6.649 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.773 1.408 -5.134 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.186 1.319 -7.828 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.937 -0.048 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.356 2.346 -5.643 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.223 1.347 -6.793 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.446 -0.665 -5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.068 0.544 -4.109 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.638 1.215 -4.738 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.076 -1.862 -3.993 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.534 -2.562 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.508 0.309 -3.823 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.469 -1.339 -3.186 1.00 0.00 H new ATOM 337 N PHE A 25 -7.071 0.180 -6.612 1.00 0.00 N ATOM 338 CA PHE A 25 -5.862 -0.303 -7.269 1.00 0.00 C ATOM 339 C PHE A 25 -5.817 -1.828 -7.274 1.00 0.00 C ATOM 340 O PHE A 25 -6.099 -2.473 -6.263 1.00 0.00 O ATOM 341 CB PHE A 25 -4.619 0.253 -6.570 1.00 0.00 C ATOM 342 CG PHE A 25 -4.471 1.742 -6.705 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.893 2.294 -7.837 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.910 2.589 -5.701 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.755 3.663 -7.963 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.775 3.959 -5.821 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.197 4.497 -6.955 1.00 0.00 C ATOM 0 H PHE A 25 -7.442 -0.447 -5.898 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.876 0.046 -8.302 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.661 -0.006 -5.512 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.733 -0.231 -6.982 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.547 1.647 -8.629 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.364 2.174 -4.813 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.302 4.081 -8.850 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.121 4.608 -5.030 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.091 5.567 -7.053 1.00 0.00 H new ATOM 357 N THR A 26 -5.462 -2.400 -8.420 1.00 0.00 N ATOM 358 CA THR A 26 -5.382 -3.849 -8.558 1.00 0.00 C ATOM 359 C THR A 26 -3.986 -4.357 -8.219 1.00 0.00 C ATOM 360 O THR A 26 -3.718 -5.556 -8.291 1.00 0.00 O ATOM 361 CB THR A 26 -5.746 -4.298 -9.986 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.675 -5.725 -10.084 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.811 -3.667 -11.007 1.00 0.00 C ATOM 0 H THR A 26 -5.225 -1.882 -9.266 1.00 0.00 H new ATOM 0 HA THR A 26 -6.101 -4.273 -7.857 1.00 0.00 H new ATOM 0 HB THR A 26 -6.764 -3.970 -10.198 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.066 -6.070 -9.398 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.088 -3.999 -12.008 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.890 -2.581 -10.950 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.785 -3.968 -10.796 1.00 0.00 H new ATOM 371 N GLN A 27 -3.100 -3.438 -7.848 1.00 0.00 N ATOM 372 CA GLN A 27 -1.731 -3.795 -7.497 1.00 0.00 C ATOM 373 C GLN A 27 -1.318 -3.143 -6.181 1.00 0.00 C ATOM 374 O GLN A 27 -1.474 -1.936 -6.000 1.00 0.00 O ATOM 375 CB GLN A 27 -0.770 -3.375 -8.611 1.00 0.00 C ATOM 376 CG GLN A 27 -0.855 -4.251 -9.850 1.00 0.00 C ATOM 377 CD GLN A 27 -0.324 -5.651 -9.613 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.041 -6.035 -8.478 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.186 -6.422 -10.685 1.00 0.00 N ATOM 0 H GLN A 27 -3.306 -2.441 -7.783 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.685 -4.877 -7.375 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.980 -2.343 -8.891 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.250 -3.400 -8.228 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.893 -4.311 -10.177 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.292 -3.785 -10.659 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.433 -6.062 -11.607 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.167 -7.374 -10.587 1.00 0.00 H new ATOM 388 N SER A 28 -0.793 -3.951 -5.266 1.00 0.00 N ATOM 389 CA SER A 28 -0.362 -3.453 -3.964 1.00 0.00 C ATOM 390 C SER A 28 0.753 -2.423 -4.119 1.00 0.00 C ATOM 391 O SER A 28 0.840 -1.466 -3.351 1.00 0.00 O ATOM 392 CB SER A 28 0.116 -4.611 -3.085 1.00 0.00 C ATOM 393 OG SER A 28 1.254 -5.242 -3.646 1.00 0.00 O ATOM 0 H SER A 28 -0.656 -4.953 -5.401 1.00 0.00 H new ATOM 0 HA SER A 28 -1.214 -2.971 -3.486 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.356 -4.240 -2.089 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.687 -5.339 -2.969 1.00 0.00 H new ATOM 0 HG SER A 28 1.540 -5.977 -3.065 1.00 0.00 H new ATOM 399 N GLY A 29 1.605 -2.628 -5.119 1.00 0.00 N ATOM 400 CA GLY A 29 2.703 -1.709 -5.357 1.00 0.00 C ATOM 401 C GLY A 29 2.237 -0.380 -5.915 1.00 0.00 C ATOM 402 O GLY A 29 2.634 0.680 -5.431 1.00 0.00 O ATOM 0 H GLY A 29 1.555 -3.413 -5.768 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.239 -1.539 -4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.409 -2.164 -6.052 1.00 0.00 H new ATOM 406 N THR A 30 1.392 -0.434 -6.940 1.00 0.00 N ATOM 407 CA THR A 30 0.873 0.775 -7.567 1.00 0.00 C ATOM 408 C THR A 30 0.236 1.699 -6.536 1.00 0.00 C ATOM 409 O THR A 30 0.517 2.897 -6.505 1.00 0.00 O ATOM 410 CB THR A 30 -0.167 0.442 -8.654 1.00 0.00 C ATOM 411 OG1 THR A 30 0.429 -0.373 -9.669 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.723 1.713 -9.278 1.00 0.00 C ATOM 0 H THR A 30 1.053 -1.302 -7.353 1.00 0.00 H new ATOM 0 HA THR A 30 1.721 1.281 -8.029 1.00 0.00 H new ATOM 0 HB THR A 30 -0.987 -0.103 -8.187 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.239 -0.582 -10.355 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.455 1.453 -10.042 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.202 2.317 -8.508 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.089 2.281 -9.732 1.00 0.00 H new ATOM 420 N MET A 31 -0.624 1.135 -5.694 1.00 0.00 N ATOM 421 CA MET A 31 -1.300 1.910 -4.660 1.00 0.00 C ATOM 422 C MET A 31 -0.289 2.624 -3.768 1.00 0.00 C ATOM 423 O MET A 31 -0.266 3.853 -3.698 1.00 0.00 O ATOM 424 CB MET A 31 -2.192 1.001 -3.813 1.00 0.00 C ATOM 425 CG MET A 31 -3.115 1.760 -2.872 1.00 0.00 C ATOM 426 SD MET A 31 -3.867 0.694 -1.628 1.00 0.00 S ATOM 427 CE MET A 31 -2.418 -0.111 -0.950 1.00 0.00 C ATOM 0 H MET A 31 -0.869 0.145 -5.707 1.00 0.00 H new ATOM 0 HA MET A 31 -1.920 2.661 -5.150 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.794 0.378 -4.474 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.562 0.330 -3.228 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.552 2.550 -2.375 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.900 2.245 -3.452 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.654 -0.516 0.034 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.109 -0.921 -1.611 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.608 0.613 -0.860 1.00 0.00 H new ATOM 437 N LYS A 32 0.545 1.846 -3.086 1.00 0.00 N ATOM 438 CA LYS A 32 1.559 2.404 -2.199 1.00 0.00 C ATOM 439 C LYS A 32 2.321 3.534 -2.885 1.00 0.00 C ATOM 440 O LYS A 32 2.583 4.573 -2.281 1.00 0.00 O ATOM 441 CB LYS A 32 2.536 1.311 -1.757 1.00 0.00 C ATOM 442 CG LYS A 32 1.965 0.374 -0.707 1.00 0.00 C ATOM 443 CD LYS A 32 2.732 -0.936 -0.653 1.00 0.00 C ATOM 444 CE LYS A 32 2.127 -1.895 0.361 1.00 0.00 C ATOM 445 NZ LYS A 32 2.920 -3.150 0.479 1.00 0.00 N ATOM 0 H LYS A 32 0.539 0.827 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 32 1.055 2.810 -1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.835 0.728 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.438 1.779 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.998 0.857 0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.917 0.174 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.732 -1.400 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.772 -0.739 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.072 -1.407 1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.106 -2.137 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.475 -3.777 1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.951 -3.629 -0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.888 -2.922 0.784 1.00 0.00 H new ATOM 459 N MET A 33 2.671 3.323 -4.149 1.00 0.00 N ATOM 460 CA MET A 33 3.400 4.326 -4.917 1.00 0.00 C ATOM 461 C MET A 33 2.516 5.534 -5.211 1.00 0.00 C ATOM 462 O MET A 33 3.008 6.652 -5.367 1.00 0.00 O ATOM 463 CB MET A 33 3.912 3.723 -6.227 1.00 0.00 C ATOM 464 CG MET A 33 5.303 3.122 -6.116 1.00 0.00 C ATOM 465 SD MET A 33 5.825 2.296 -7.632 1.00 0.00 S ATOM 466 CE MET A 33 5.545 0.581 -7.196 1.00 0.00 C ATOM 0 H MET A 33 2.462 2.467 -4.663 1.00 0.00 H new ATOM 0 HA MET A 33 4.250 4.657 -4.321 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.217 2.951 -6.558 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.919 4.496 -6.995 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.016 3.909 -5.871 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.322 2.408 -5.293 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.499 0.056 -7.151 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.056 0.528 -6.223 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.909 0.114 -7.948 1.00 0.00 H new ATOM 476 N HIS A 34 1.209 5.302 -5.286 1.00 0.00 N ATOM 477 CA HIS A 34 0.257 6.372 -5.560 1.00 0.00 C ATOM 478 C HIS A 34 0.097 7.281 -4.346 1.00 0.00 C ATOM 479 O HIS A 34 0.033 8.504 -4.479 1.00 0.00 O ATOM 480 CB HIS A 34 -1.099 5.787 -5.957 1.00 0.00 C ATOM 481 CG HIS A 34 -2.222 6.775 -5.883 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.611 7.553 -6.953 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.042 7.109 -4.860 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.621 8.324 -6.591 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.902 8.073 -5.325 1.00 0.00 N ATOM 0 H HIS A 34 0.785 4.383 -5.161 1.00 0.00 H new ATOM 0 HA HIS A 34 0.644 6.966 -6.388 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.034 5.398 -6.973 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.326 4.942 -5.306 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.024 6.694 -3.863 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.130 9.037 -7.222 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.639 8.522 -4.781 1.00 0.00 H new ATOM 493 N ILE A 35 0.031 6.677 -3.165 1.00 0.00 N ATOM 494 CA ILE A 35 -0.121 7.433 -1.928 1.00 0.00 C ATOM 495 C ILE A 35 1.108 8.292 -1.653 1.00 0.00 C ATOM 496 O ILE A 35 1.011 9.357 -1.043 1.00 0.00 O ATOM 497 CB ILE A 35 -0.361 6.502 -0.725 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.552 5.580 -0.996 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.592 7.317 0.539 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.823 4.598 0.123 1.00 0.00 C ATOM 0 H ILE A 35 0.080 5.666 -3.038 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.990 8.078 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 35 0.526 5.886 -0.579 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.442 6.188 -1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.371 5.027 -1.918 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.760 6.644 1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.283 7.935 0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.465 7.956 0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.680 3.977 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.948 3.965 0.271 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.036 5.144 1.042 1.00 0.00 H new ATOM 512 N LEU A 36 2.265 7.823 -2.110 1.00 0.00 N ATOM 513 CA LEU A 36 3.515 8.550 -1.916 1.00 0.00 C ATOM 514 C LEU A 36 3.802 9.466 -3.101 1.00 0.00 C ATOM 515 O LEU A 36 4.711 10.294 -3.051 1.00 0.00 O ATOM 516 CB LEU A 36 4.673 7.569 -1.723 1.00 0.00 C ATOM 517 CG LEU A 36 5.330 7.047 -3.001 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.481 7.951 -3.416 1.00 0.00 C ATOM 519 CD2 LEU A 36 5.816 5.618 -2.805 1.00 0.00 C ATOM 0 H LEU A 36 2.363 6.943 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 36 3.414 9.165 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.438 8.055 -1.118 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.309 6.716 -1.151 1.00 0.00 H new ATOM 0 HG LEU A 36 4.586 7.051 -3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.937 7.564 -4.327 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.106 8.958 -3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.226 7.979 -2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.281 5.262 -3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.545 5.589 -1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.971 4.977 -2.555 1.00 0.00 H new ATOM 531 N GLN A 37 3.019 9.313 -4.164 1.00 0.00 N ATOM 532 CA GLN A 37 3.189 10.128 -5.361 1.00 0.00 C ATOM 533 C GLN A 37 2.220 11.306 -5.360 1.00 0.00 C ATOM 534 O GLN A 37 2.584 12.423 -5.727 1.00 0.00 O ATOM 535 CB GLN A 37 2.977 9.279 -6.616 1.00 0.00 C ATOM 536 CG GLN A 37 4.211 8.497 -7.037 1.00 0.00 C ATOM 537 CD GLN A 37 3.929 7.527 -8.167 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.091 6.633 -8.039 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.628 7.697 -9.283 1.00 0.00 N ATOM 0 H GLN A 37 2.261 8.633 -4.221 1.00 0.00 H new ATOM 0 HA GLN A 37 4.207 10.518 -5.363 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.158 8.582 -6.439 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.671 9.928 -7.436 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.990 9.194 -7.347 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.598 7.947 -6.179 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.312 8.451 -9.346 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.481 7.074 -10.077 1.00 0.00 H new ATOM 548 N LYS A 38 0.985 11.048 -4.945 1.00 0.00 N ATOM 549 CA LYS A 38 -0.038 12.086 -4.894 1.00 0.00 C ATOM 550 C LYS A 38 -0.164 12.658 -3.486 1.00 0.00 C ATOM 551 O LYS A 38 -0.468 13.838 -3.308 1.00 0.00 O ATOM 552 CB LYS A 38 -1.387 11.526 -5.351 1.00 0.00 C ATOM 553 CG LYS A 38 -1.370 10.980 -6.768 1.00 0.00 C ATOM 554 CD LYS A 38 -1.290 12.097 -7.795 1.00 0.00 C ATOM 555 CE LYS A 38 -0.563 11.647 -9.053 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.698 12.638 -10.156 1.00 0.00 N ATOM 0 H LYS A 38 0.668 10.128 -4.639 1.00 0.00 H new ATOM 0 HA LYS A 38 0.262 12.889 -5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.692 10.733 -4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.139 12.312 -5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.519 10.310 -6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.269 10.388 -6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.296 12.428 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.774 12.954 -7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.493 11.496 -8.828 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.961 10.686 -9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.189 12.295 -10.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.704 12.764 -10.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.296 13.549 -9.856 1.00 0.00 H new ATOM 570 N HIS A 39 0.073 11.814 -2.486 1.00 0.00 N ATOM 571 CA HIS A 39 -0.012 12.237 -1.093 1.00 0.00 C ATOM 572 C HIS A 39 1.334 12.072 -0.392 1.00 0.00 C ATOM 573 O HIS A 39 1.441 11.371 0.614 1.00 0.00 O ATOM 574 CB HIS A 39 -1.084 11.431 -0.358 1.00 0.00 C ATOM 575 CG HIS A 39 -2.364 11.298 -1.125 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.189 12.367 -1.403 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.958 10.213 -1.675 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.236 11.946 -2.089 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.120 10.642 -2.268 1.00 0.00 N ATOM 0 H HIS A 39 0.325 10.834 -2.615 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.285 13.292 -1.075 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.695 10.436 -0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.292 11.907 0.600 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.587 9.199 -1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.049 12.563 -2.443 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.785 10.050 -2.766 1.00 0.00 H new ATOM 587 N THR A 40 2.360 12.724 -0.931 1.00 0.00 N ATOM 588 CA THR A 40 3.698 12.649 -0.360 1.00 0.00 C ATOM 589 C THR A 40 3.820 13.536 0.874 1.00 0.00 C ATOM 590 O THR A 40 4.576 13.232 1.796 1.00 0.00 O ATOM 591 CB THR A 40 4.771 13.064 -1.384 1.00 0.00 C ATOM 592 OG1 THR A 40 6.024 13.271 -0.724 1.00 0.00 O ATOM 593 CG2 THR A 40 4.359 14.335 -2.113 1.00 0.00 C ATOM 0 H THR A 40 2.289 13.310 -1.763 1.00 0.00 H new ATOM 0 HA THR A 40 3.861 11.610 -0.075 1.00 0.00 H new ATOM 0 HB THR A 40 4.875 12.262 -2.115 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.471 14.054 -1.108 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.132 14.609 -2.831 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.419 14.165 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.230 15.142 -1.392 1.00 0.00 H new ATOM 601 N GLU A 41 3.069 14.633 0.885 1.00 0.00 N ATOM 602 CA GLU A 41 3.094 15.564 2.007 1.00 0.00 C ATOM 603 C GLU A 41 1.936 15.294 2.964 1.00 0.00 C ATOM 604 O GLU A 41 2.009 15.616 4.149 1.00 0.00 O ATOM 605 CB GLU A 41 3.028 17.007 1.503 1.00 0.00 C ATOM 606 CG GLU A 41 1.795 17.302 0.664 1.00 0.00 C ATOM 607 CD GLU A 41 1.632 18.781 0.369 1.00 0.00 C ATOM 608 OE1 GLU A 41 2.168 19.242 -0.660 1.00 0.00 O ATOM 609 OE2 GLU A 41 0.968 19.476 1.166 1.00 0.00 O ATOM 0 H GLU A 41 2.436 14.898 0.130 1.00 0.00 H new ATOM 0 HA GLU A 41 4.030 15.418 2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.046 17.683 2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.919 17.218 0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.859 16.753 -0.275 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.909 16.939 1.186 1.00 0.00 H new ATOM 616 N ASN A 42 0.869 14.701 2.439 1.00 0.00 N ATOM 617 CA ASN A 42 -0.305 14.388 3.246 1.00 0.00 C ATOM 618 C ASN A 42 -0.137 13.048 3.954 1.00 0.00 C ATOM 619 O ASN A 42 -1.057 12.230 3.985 1.00 0.00 O ATOM 620 CB ASN A 42 -1.559 14.361 2.369 1.00 0.00 C ATOM 621 CG ASN A 42 -2.091 15.751 2.078 1.00 0.00 C ATOM 622 OD1 ASN A 42 -1.856 16.690 2.839 1.00 0.00 O ATOM 623 ND2 ASN A 42 -2.814 15.888 0.972 1.00 0.00 N ATOM 0 H ASN A 42 0.793 14.428 1.459 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.414 15.166 4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.331 13.858 1.429 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.333 13.775 2.865 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.200 16.799 0.724 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -2.984 15.082 0.370 1.00 0.00 H new ATOM 630 N VAL A 43 1.044 12.829 4.524 1.00 0.00 N ATOM 631 CA VAL A 43 1.332 11.589 5.234 1.00 0.00 C ATOM 632 C VAL A 43 2.525 11.756 6.169 1.00 0.00 C ATOM 633 O VAL A 43 3.558 12.301 5.783 1.00 0.00 O ATOM 634 CB VAL A 43 1.620 10.436 4.255 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.689 10.841 3.251 1.00 0.00 C ATOM 636 CG2 VAL A 43 2.036 9.184 5.013 1.00 0.00 C ATOM 0 H VAL A 43 1.817 13.495 4.508 1.00 0.00 H new ATOM 0 HA VAL A 43 0.445 11.346 5.820 1.00 0.00 H new ATOM 0 HB VAL A 43 0.705 10.213 3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.879 10.013 2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.347 11.708 2.685 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.608 11.093 3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.236 8.380 4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.937 9.391 5.591 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.234 8.883 5.687 1.00 0.00 H new ATOM 646 N ALA A 44 2.374 11.283 7.402 1.00 0.00 N ATOM 647 CA ALA A 44 3.439 11.378 8.392 1.00 0.00 C ATOM 648 C ALA A 44 4.463 10.264 8.205 1.00 0.00 C ATOM 649 O ALA A 44 5.636 10.523 7.936 1.00 0.00 O ATOM 650 CB ALA A 44 2.858 11.332 9.798 1.00 0.00 C ATOM 0 H ALA A 44 1.524 10.830 7.739 1.00 0.00 H new ATOM 0 HA ALA A 44 3.948 12.332 8.251 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.665 11.404 10.528 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.170 12.166 9.935 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.323 10.393 9.940 1.00 0.00 H new ATOM 656 N LYS A 45 4.013 9.022 8.349 1.00 0.00 N ATOM 657 CA LYS A 45 4.890 7.867 8.196 1.00 0.00 C ATOM 658 C LYS A 45 5.005 7.463 6.729 1.00 0.00 C ATOM 659 O LYS A 45 4.046 7.578 5.966 1.00 0.00 O ATOM 660 CB LYS A 45 4.365 6.690 9.020 1.00 0.00 C ATOM 661 CG LYS A 45 4.761 6.750 10.486 1.00 0.00 C ATOM 662 CD LYS A 45 6.082 6.042 10.737 1.00 0.00 C ATOM 663 CE LYS A 45 6.219 5.617 12.190 1.00 0.00 C ATOM 664 NZ LYS A 45 7.537 4.978 12.460 1.00 0.00 N ATOM 0 H LYS A 45 3.045 8.789 8.572 1.00 0.00 H new ATOM 0 HA LYS A 45 5.880 8.143 8.558 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.278 6.662 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.738 5.761 8.589 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.840 7.791 10.800 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.981 6.292 11.094 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.155 5.166 10.092 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.907 6.703 10.471 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.098 6.487 12.836 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.419 4.920 12.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.918 5.334 13.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.417 3.947 12.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.198 5.206 11.690 1.00 0.00 H new ATOM 678 N PHE A 46 6.184 6.988 6.342 1.00 0.00 N ATOM 679 CA PHE A 46 6.424 6.566 4.967 1.00 0.00 C ATOM 680 C PHE A 46 6.639 5.057 4.891 1.00 0.00 C ATOM 681 O PHE A 46 7.378 4.483 5.691 1.00 0.00 O ATOM 682 CB PHE A 46 7.640 7.295 4.392 1.00 0.00 C ATOM 683 CG PHE A 46 7.430 8.773 4.228 1.00 0.00 C ATOM 684 CD1 PHE A 46 7.478 9.619 5.325 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.185 9.317 2.978 1.00 0.00 C ATOM 686 CE1 PHE A 46 7.285 10.980 5.177 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.992 10.677 2.823 1.00 0.00 C ATOM 688 CZ PHE A 46 7.042 11.509 3.924 1.00 0.00 C ATOM 0 H PHE A 46 6.988 6.886 6.961 1.00 0.00 H new ATOM 0 HA PHE A 46 5.544 6.820 4.377 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.496 7.128 5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.889 6.862 3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.668 9.210 6.306 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.144 8.671 2.114 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.324 11.629 6.040 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.802 11.088 1.842 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.891 12.572 3.806 1.00 0.00 H new ATOM 698 N HIS A 47 5.987 4.421 3.923 1.00 0.00 N ATOM 699 CA HIS A 47 6.106 2.978 3.741 1.00 0.00 C ATOM 700 C HIS A 47 6.744 2.651 2.394 1.00 0.00 C ATOM 701 O HIS A 47 6.484 3.320 1.393 1.00 0.00 O ATOM 702 CB HIS A 47 4.732 2.315 3.842 1.00 0.00 C ATOM 703 CG HIS A 47 4.309 2.025 5.249 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.984 0.760 5.691 1.00 0.00 N ATOM 705 CD2 HIS A 47 4.161 2.845 6.316 1.00 0.00 C ATOM 706 CE1 HIS A 47 3.652 0.815 6.969 1.00 0.00 C ATOM 707 NE2 HIS A 47 3.751 2.069 7.372 1.00 0.00 N ATOM 0 H HIS A 47 5.371 4.881 3.253 1.00 0.00 H new ATOM 0 HA HIS A 47 6.748 2.589 4.531 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.990 2.962 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.745 1.384 3.276 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.333 3.911 6.333 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.351 -0.023 7.580 1.00 0.00 H new ATOM 0 HE2 HIS A 47 3.555 2.406 8.314 1.00 0.00 H new ATOM 715 N CYS A 48 7.581 1.620 2.377 1.00 0.00 N ATOM 716 CA CYS A 48 8.258 1.204 1.154 1.00 0.00 C ATOM 717 C CYS A 48 7.264 0.620 0.154 1.00 0.00 C ATOM 718 O CYS A 48 6.494 -0.289 0.464 1.00 0.00 O ATOM 719 CB CYS A 48 9.343 0.174 1.472 1.00 0.00 C ATOM 720 SG CYS A 48 10.276 -0.397 0.015 1.00 0.00 S ATOM 0 H CYS A 48 7.807 1.056 3.197 1.00 0.00 H new ATOM 0 HA CYS A 48 8.721 2.084 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.040 0.606 2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.881 -0.687 1.955 1.00 0.00 H new ATOM 0 HG CYS A 48 11.520 -0.583 0.342 1.00 0.00 H new ATOM 725 N PRO A 49 7.280 1.154 -1.076 1.00 0.00 N ATOM 726 CA PRO A 49 6.387 0.701 -2.148 1.00 0.00 C ATOM 727 C PRO A 49 6.740 -0.697 -2.644 1.00 0.00 C ATOM 728 O PRO A 49 6.124 -1.208 -3.579 1.00 0.00 O ATOM 729 CB PRO A 49 6.611 1.734 -3.255 1.00 0.00 C ATOM 730 CG PRO A 49 7.981 2.265 -3.008 1.00 0.00 C ATOM 731 CD PRO A 49 8.171 2.241 -1.517 1.00 0.00 C ATOM 0 HA PRO A 49 5.352 0.631 -1.815 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.535 1.279 -4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.865 2.528 -3.212 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.733 1.653 -3.507 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.083 3.278 -3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.209 2.044 -1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.899 3.193 -1.062 1.00 0.00 H new ATOM 739 N HIS A 50 7.734 -1.311 -2.010 1.00 0.00 N ATOM 740 CA HIS A 50 8.168 -2.652 -2.387 1.00 0.00 C ATOM 741 C HIS A 50 7.932 -3.640 -1.249 1.00 0.00 C ATOM 742 O HIS A 50 7.045 -4.491 -1.326 1.00 0.00 O ATOM 743 CB HIS A 50 9.648 -2.643 -2.771 1.00 0.00 C ATOM 744 CG HIS A 50 10.030 -1.499 -3.660 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.398 -1.233 -4.856 1.00 0.00 N ATOM 746 CD2 HIS A 50 10.983 -0.549 -3.519 1.00 0.00 C ATOM 747 CE1 HIS A 50 9.948 -0.169 -5.414 1.00 0.00 C ATOM 748 NE2 HIS A 50 10.913 0.265 -4.623 1.00 0.00 N ATOM 0 H HIS A 50 8.254 -0.902 -1.234 1.00 0.00 H new ATOM 0 HA HIS A 50 7.579 -2.969 -3.248 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.250 -2.604 -1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 50 9.890 -3.579 -3.274 1.00 0.00 H new ATOM 0 HD1 HIS A 50 8.627 -1.773 -5.249 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.671 -0.449 -2.692 1.00 0.00 H new ATOM 0 HE1 HIS A 50 9.658 0.271 -6.357 1.00 0.00 H new ATOM 756 N CYS A 51 8.730 -3.521 -0.193 1.00 0.00 N ATOM 757 CA CYS A 51 8.609 -4.403 0.961 1.00 0.00 C ATOM 758 C CYS A 51 7.915 -3.692 2.119 1.00 0.00 C ATOM 759 O CYS A 51 7.629 -2.497 2.045 1.00 0.00 O ATOM 760 CB CYS A 51 9.990 -4.892 1.402 1.00 0.00 C ATOM 761 SG CYS A 51 10.987 -3.631 2.259 1.00 0.00 S ATOM 0 H CYS A 51 9.468 -2.821 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 51 8.003 -5.261 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.866 -5.751 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.538 -5.239 0.526 1.00 0.00 H new ATOM 0 HG CYS A 51 10.868 -2.492 1.644 1.00 0.00 H new ATOM 766 N ASP A 52 7.649 -4.435 3.187 1.00 0.00 N ATOM 767 CA ASP A 52 6.990 -3.876 4.362 1.00 0.00 C ATOM 768 C ASP A 52 8.014 -3.312 5.343 1.00 0.00 C ATOM 769 O ASP A 52 8.514 -4.025 6.213 1.00 0.00 O ATOM 770 CB ASP A 52 6.138 -4.943 5.052 1.00 0.00 C ATOM 771 CG ASP A 52 4.926 -5.336 4.231 1.00 0.00 C ATOM 772 OD1 ASP A 52 4.110 -4.445 3.914 1.00 0.00 O ATOM 773 OD2 ASP A 52 4.792 -6.535 3.906 1.00 0.00 O ATOM 0 H ASP A 52 7.879 -5.426 3.264 1.00 0.00 H new ATOM 0 HA ASP A 52 6.343 -3.063 4.032 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.749 -5.826 5.239 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.811 -4.571 6.023 1.00 0.00 H new ATOM 778 N THR A 53 8.322 -2.027 5.195 1.00 0.00 N ATOM 779 CA THR A 53 9.288 -1.368 6.065 1.00 0.00 C ATOM 780 C THR A 53 8.905 0.087 6.309 1.00 0.00 C ATOM 781 O THR A 53 8.412 0.769 5.410 1.00 0.00 O ATOM 782 CB THR A 53 10.708 -1.421 5.470 1.00 0.00 C ATOM 783 OG1 THR A 53 11.164 -2.777 5.412 1.00 0.00 O ATOM 784 CG2 THR A 53 11.674 -0.591 6.302 1.00 0.00 C ATOM 0 H THR A 53 7.916 -1.422 4.481 1.00 0.00 H new ATOM 0 HA THR A 53 9.279 -1.907 7.012 1.00 0.00 H new ATOM 0 HB THR A 53 10.672 -1.007 4.462 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.133 -3.093 4.485 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.670 -0.643 5.863 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.340 0.446 6.321 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.705 -0.980 7.320 1.00 0.00 H new ATOM 792 N VAL A 54 9.135 0.558 7.530 1.00 0.00 N ATOM 793 CA VAL A 54 8.816 1.934 7.892 1.00 0.00 C ATOM 794 C VAL A 54 9.939 2.883 7.491 1.00 0.00 C ATOM 795 O VAL A 54 11.118 2.540 7.586 1.00 0.00 O ATOM 796 CB VAL A 54 8.558 2.071 9.404 1.00 0.00 C ATOM 797 CG1 VAL A 54 8.244 3.516 9.763 1.00 0.00 C ATOM 798 CG2 VAL A 54 7.428 1.149 9.838 1.00 0.00 C ATOM 0 H VAL A 54 9.541 0.007 8.286 1.00 0.00 H new ATOM 0 HA VAL A 54 7.909 2.201 7.350 1.00 0.00 H new ATOM 0 HB VAL A 54 9.462 1.776 9.937 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.064 3.594 10.835 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.087 4.150 9.489 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.355 3.840 9.222 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.260 1.259 10.909 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.518 1.411 9.299 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.696 0.116 9.617 1.00 0.00 H new ATOM 808 N ILE A 55 9.567 4.076 7.042 1.00 0.00 N ATOM 809 CA ILE A 55 10.544 5.075 6.628 1.00 0.00 C ATOM 810 C ILE A 55 10.259 6.426 7.277 1.00 0.00 C ATOM 811 O ILE A 55 9.172 6.982 7.124 1.00 0.00 O ATOM 812 CB ILE A 55 10.559 5.248 5.098 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.969 3.939 4.420 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.501 6.374 4.701 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.384 3.509 4.741 1.00 0.00 C ATOM 0 H ILE A 55 8.596 4.375 6.955 1.00 0.00 H new ATOM 0 HA ILE A 55 11.520 4.715 6.955 1.00 0.00 H new ATOM 0 HB ILE A 55 9.554 5.508 4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.281 3.151 4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.868 4.051 3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.500 6.484 3.617 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.169 7.305 5.160 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.510 6.141 5.042 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.606 2.574 4.227 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.082 4.279 4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.485 3.364 5.817 1.00 0.00 H new ATOM 827 N ALA A 56 11.243 6.947 8.002 1.00 0.00 N ATOM 828 CA ALA A 56 11.100 8.234 8.672 1.00 0.00 C ATOM 829 C ALA A 56 10.378 9.239 7.781 1.00 0.00 C ATOM 830 O ALA A 56 9.197 9.526 7.982 1.00 0.00 O ATOM 831 CB ALA A 56 12.463 8.771 9.080 1.00 0.00 C ATOM 0 H ALA A 56 12.148 6.498 8.141 1.00 0.00 H new ATOM 0 HA ALA A 56 10.498 8.084 9.568 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.341 9.732 9.579 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.943 8.067 9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 56 13.084 8.899 8.193 1.00 0.00 H new ATOM 837 N ARG A 57 11.094 9.771 6.796 1.00 0.00 N ATOM 838 CA ARG A 57 10.522 10.746 5.876 1.00 0.00 C ATOM 839 C ARG A 57 10.831 10.375 4.428 1.00 0.00 C ATOM 840 O ARG A 57 11.604 9.453 4.164 1.00 0.00 O ATOM 841 CB ARG A 57 11.061 12.145 6.181 1.00 0.00 C ATOM 842 CG ARG A 57 12.564 12.184 6.403 1.00 0.00 C ATOM 843 CD ARG A 57 12.954 13.283 7.378 1.00 0.00 C ATOM 844 NE ARG A 57 12.975 14.598 6.741 1.00 0.00 N ATOM 845 CZ ARG A 57 14.021 15.076 6.077 1.00 0.00 C ATOM 846 NH1 ARG A 57 15.125 14.352 5.962 1.00 0.00 N ATOM 847 NH2 ARG A 57 13.963 16.281 5.525 1.00 0.00 N ATOM 0 H ARG A 57 12.072 9.543 6.615 1.00 0.00 H new ATOM 0 HA ARG A 57 9.440 10.743 6.011 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.807 12.811 5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.561 12.532 7.069 1.00 0.00 H new ATOM 0 HG2 ARG A 57 12.902 11.221 6.785 1.00 0.00 H new ATOM 0 HG3 ARG A 57 13.070 12.344 5.451 1.00 0.00 H new ATOM 0 HD2 ARG A 57 12.251 13.295 8.211 1.00 0.00 H new ATOM 0 HD3 ARG A 57 13.938 13.066 7.794 1.00 0.00 H new ATOM 0 HE ARG A 57 12.141 15.181 6.810 1.00 0.00 H new ATOM 0 HH11 ARG A 57 15.173 13.425 6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 57 15.927 14.722 5.451 1.00 0.00 H new ATOM 0 HH21 ARG A 57 13.115 16.841 5.611 1.00 0.00 H new ATOM 0 HH22 ARG A 57 14.767 16.648 5.015 1.00 0.00 H new ATOM 861 N LYS A 58 10.223 11.098 3.494 1.00 0.00 N ATOM 862 CA LYS A 58 10.433 10.846 2.074 1.00 0.00 C ATOM 863 C LYS A 58 11.921 10.830 1.738 1.00 0.00 C ATOM 864 O LYS A 58 12.453 9.820 1.279 1.00 0.00 O ATOM 865 CB LYS A 58 9.722 11.910 1.235 1.00 0.00 C ATOM 866 CG LYS A 58 10.067 11.852 -0.243 1.00 0.00 C ATOM 867 CD LYS A 58 8.922 12.358 -1.104 1.00 0.00 C ATOM 868 CE LYS A 58 7.983 11.230 -1.503 1.00 0.00 C ATOM 869 NZ LYS A 58 7.218 11.556 -2.738 1.00 0.00 N ATOM 0 H LYS A 58 9.580 11.864 3.695 1.00 0.00 H new ATOM 0 HA LYS A 58 10.015 9.867 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.645 11.793 1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.979 12.896 1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 58 10.958 12.450 -0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.307 10.826 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.365 13.121 -0.559 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.322 12.834 -1.999 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.558 10.318 -1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.288 11.030 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.374 10.951 -2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.928 12.554 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.817 11.390 -3.572 1.00 0.00 H new ATOM 883 N SER A 59 12.588 11.957 1.971 1.00 0.00 N ATOM 884 CA SER A 59 14.014 12.073 1.691 1.00 0.00 C ATOM 885 C SER A 59 14.756 10.811 2.121 1.00 0.00 C ATOM 886 O SER A 59 15.681 10.361 1.444 1.00 0.00 O ATOM 887 CB SER A 59 14.598 13.291 2.408 1.00 0.00 C ATOM 888 OG SER A 59 14.692 13.065 3.804 1.00 0.00 O ATOM 0 H SER A 59 12.163 12.802 2.353 1.00 0.00 H new ATOM 0 HA SER A 59 14.139 12.199 0.616 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.586 13.515 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.972 14.163 2.219 1.00 0.00 H new ATOM 0 HG SER A 59 15.634 12.979 4.059 1.00 0.00 H new ATOM 894 N ASP A 60 14.344 10.246 3.250 1.00 0.00 N ATOM 895 CA ASP A 60 14.968 9.035 3.771 1.00 0.00 C ATOM 896 C ASP A 60 14.688 7.844 2.861 1.00 0.00 C ATOM 897 O ASP A 60 15.568 7.020 2.608 1.00 0.00 O ATOM 898 CB ASP A 60 14.463 8.743 5.185 1.00 0.00 C ATOM 899 CG ASP A 60 15.497 8.031 6.034 1.00 0.00 C ATOM 900 OD1 ASP A 60 15.841 6.876 5.706 1.00 0.00 O ATOM 901 OD2 ASP A 60 15.963 8.628 7.027 1.00 0.00 O ATOM 0 H ASP A 60 13.581 10.607 3.822 1.00 0.00 H new ATOM 0 HA ASP A 60 16.045 9.197 3.805 1.00 0.00 H new ATOM 0 HB2 ASP A 60 14.183 9.679 5.668 1.00 0.00 H new ATOM 0 HB3 ASP A 60 13.562 8.132 5.127 1.00 0.00 H new ATOM 906 N LEU A 61 13.456 7.757 2.371 1.00 0.00 N ATOM 907 CA LEU A 61 13.058 6.666 1.489 1.00 0.00 C ATOM 908 C LEU A 61 14.171 6.330 0.501 1.00 0.00 C ATOM 909 O LEU A 61 14.641 5.195 0.443 1.00 0.00 O ATOM 910 CB LEU A 61 11.782 7.036 0.731 1.00 0.00 C ATOM 911 CG LEU A 61 11.238 5.974 -0.226 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.771 4.749 0.545 1.00 0.00 C ATOM 913 CD2 LEU A 61 10.103 6.544 -1.065 1.00 0.00 C ATOM 0 H LEU A 61 12.715 8.429 2.570 1.00 0.00 H new ATOM 0 HA LEU A 61 12.866 5.787 2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.006 7.272 1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 61 11.972 7.946 0.162 1.00 0.00 H new ATOM 0 HG LEU A 61 12.042 5.670 -0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.387 4.004 -0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.609 4.328 1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.982 5.036 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.728 5.775 -1.740 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.298 6.876 -0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.470 7.390 -1.647 1.00 0.00 H new ATOM 925 N GLY A 62 14.589 7.328 -0.273 1.00 0.00 N ATOM 926 CA GLY A 62 15.645 7.119 -1.246 1.00 0.00 C ATOM 927 C GLY A 62 16.767 6.255 -0.707 1.00 0.00 C ATOM 928 O GLY A 62 17.140 5.254 -1.320 1.00 0.00 O ATOM 0 H GLY A 62 14.215 8.277 -0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.226 6.651 -2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.049 8.084 -1.552 1.00 0.00 H new ATOM 932 N VAL A 63 17.310 6.642 0.443 1.00 0.00 N ATOM 933 CA VAL A 63 18.398 5.896 1.064 1.00 0.00 C ATOM 934 C VAL A 63 18.074 4.408 1.134 1.00 0.00 C ATOM 935 O VAL A 63 18.902 3.564 0.789 1.00 0.00 O ATOM 936 CB VAL A 63 18.694 6.413 2.485 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.732 5.536 3.167 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.155 7.862 2.439 1.00 0.00 C ATOM 0 H VAL A 63 17.014 7.468 0.963 1.00 0.00 H new ATOM 0 HA VAL A 63 19.280 6.044 0.440 1.00 0.00 H new ATOM 0 HB VAL A 63 17.775 6.366 3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 63 19.928 5.917 4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.358 4.514 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.655 5.547 2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.360 8.211 3.451 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.062 7.936 1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.374 8.478 1.994 1.00 0.00 H new ATOM 948 N HIS A 64 16.863 4.092 1.582 1.00 0.00 N ATOM 949 CA HIS A 64 16.428 2.704 1.696 1.00 0.00 C ATOM 950 C HIS A 64 16.306 2.058 0.319 1.00 0.00 C ATOM 951 O HIS A 64 16.654 0.891 0.137 1.00 0.00 O ATOM 952 CB HIS A 64 15.089 2.626 2.430 1.00 0.00 C ATOM 953 CG HIS A 64 14.399 1.306 2.278 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.795 0.168 2.949 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.332 0.946 1.527 1.00 0.00 C ATOM 956 CE1 HIS A 64 14.003 -0.835 2.616 1.00 0.00 C ATOM 957 NE2 HIS A 64 13.106 -0.390 1.755 1.00 0.00 N ATOM 0 H HIS A 64 16.166 4.778 1.872 1.00 0.00 H new ATOM 0 HA HIS A 64 17.179 2.159 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.253 2.821 3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.434 3.414 2.059 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.577 0.110 3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.764 1.589 0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 64 14.076 -1.847 2.985 1.00 0.00 H new ATOM 965 N LEU A 65 15.809 2.824 -0.646 1.00 0.00 N ATOM 966 CA LEU A 65 15.640 2.326 -2.006 1.00 0.00 C ATOM 967 C LEU A 65 16.991 2.028 -2.649 1.00 0.00 C ATOM 968 O LEU A 65 17.089 1.197 -3.553 1.00 0.00 O ATOM 969 CB LEU A 65 14.874 3.346 -2.852 1.00 0.00 C ATOM 970 CG LEU A 65 13.349 3.278 -2.767 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.725 4.527 -3.370 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.831 2.030 -3.465 1.00 0.00 C ATOM 0 H LEU A 65 15.516 3.792 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 65 15.068 1.399 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.190 4.346 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 65 15.166 3.216 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 65 13.065 3.226 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.639 4.461 -3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.071 5.406 -2.825 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.017 4.611 -4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.744 1.998 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.126 2.051 -4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.251 1.145 -2.987 1.00 0.00 H new ATOM 984 N ARG A 66 18.029 2.708 -2.175 1.00 0.00 N ATOM 985 CA ARG A 66 19.374 2.515 -2.703 1.00 0.00 C ATOM 986 C ARG A 66 20.119 1.443 -1.913 1.00 0.00 C ATOM 987 O ARG A 66 20.824 0.611 -2.485 1.00 0.00 O ATOM 988 CB ARG A 66 20.155 3.830 -2.660 1.00 0.00 C ATOM 989 CG ARG A 66 19.548 4.927 -3.518 1.00 0.00 C ATOM 990 CD ARG A 66 20.385 6.196 -3.475 1.00 0.00 C ATOM 991 NE ARG A 66 20.564 6.687 -2.111 1.00 0.00 N ATOM 992 CZ ARG A 66 20.810 7.958 -1.814 1.00 0.00 C ATOM 993 NH1 ARG A 66 20.903 8.862 -2.780 1.00 0.00 N ATOM 994 NH2 ARG A 66 20.961 8.328 -0.549 1.00 0.00 N ATOM 0 H ARG A 66 17.965 3.398 -1.426 1.00 0.00 H new ATOM 0 HA ARG A 66 19.287 2.185 -3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.210 4.176 -1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 66 21.178 3.646 -2.990 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.464 4.580 -4.548 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.538 5.144 -3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 66 21.360 6.002 -3.922 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.906 6.967 -4.078 1.00 0.00 H new ATOM 0 HE ARG A 66 20.496 6.017 -1.345 1.00 0.00 H new ATOM 0 HH11 ARG A 66 20.786 8.582 -3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 66 21.092 9.837 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.888 7.636 0.197 1.00 0.00 H new ATOM 0 HH22 ARG A 66 21.150 9.304 -0.322 1.00 0.00 H new ATOM 1008 N LYS A 67 19.959 1.469 -0.594 1.00 0.00 N ATOM 1009 CA LYS A 67 20.615 0.499 0.276 1.00 0.00 C ATOM 1010 C LYS A 67 19.980 -0.880 0.130 1.00 0.00 C ATOM 1011 O LYS A 67 20.555 -1.775 -0.487 1.00 0.00 O ATOM 1012 CB LYS A 67 20.537 0.957 1.734 1.00 0.00 C ATOM 1013 CG LYS A 67 21.713 1.815 2.166 1.00 0.00 C ATOM 1014 CD LYS A 67 21.712 3.160 1.459 1.00 0.00 C ATOM 1015 CE LYS A 67 22.975 3.951 1.763 1.00 0.00 C ATOM 1016 NZ LYS A 67 24.078 3.619 0.818 1.00 0.00 N ATOM 0 H LYS A 67 19.381 2.151 -0.104 1.00 0.00 H new ATOM 0 HA LYS A 67 21.661 0.430 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.615 1.519 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.482 0.080 2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.675 1.970 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 67 22.645 1.291 1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.628 3.007 0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 67 20.839 3.734 1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 67 22.758 5.018 1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 67 23.296 3.744 2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 24.921 4.179 1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 24.303 2.606 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 23.781 3.840 -0.154 1.00 0.00 H new ATOM 1030 N GLN A 68 18.791 -1.042 0.701 1.00 0.00 N ATOM 1031 CA GLN A 68 18.078 -2.312 0.633 1.00 0.00 C ATOM 1032 C GLN A 68 17.807 -2.708 -0.815 1.00 0.00 C ATOM 1033 O GLN A 68 18.090 -3.834 -1.225 1.00 0.00 O ATOM 1034 CB GLN A 68 16.760 -2.224 1.405 1.00 0.00 C ATOM 1035 CG GLN A 68 16.908 -2.492 2.894 1.00 0.00 C ATOM 1036 CD GLN A 68 17.158 -3.956 3.201 1.00 0.00 C ATOM 1037 OE1 GLN A 68 16.991 -4.820 2.339 1.00 0.00 O ATOM 1038 NE2 GLN A 68 17.560 -4.242 4.433 1.00 0.00 N ATOM 0 H GLN A 68 18.301 -0.310 1.216 1.00 0.00 H new ATOM 0 HA GLN A 68 18.707 -3.077 1.088 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.331 -1.232 1.264 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.053 -2.939 0.984 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.732 -1.896 3.286 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.005 -2.165 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.685 -3.494 5.115 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.744 -5.210 4.698 1.00 0.00 H new ATOM 1047 N HIS A 69 17.258 -1.774 -1.586 1.00 0.00 N ATOM 1048 CA HIS A 69 16.949 -2.026 -2.989 1.00 0.00 C ATOM 1049 C HIS A 69 17.983 -1.369 -3.899 1.00 0.00 C ATOM 1050 O HIS A 69 18.952 -0.775 -3.426 1.00 0.00 O ATOM 1051 CB HIS A 69 15.552 -1.505 -3.327 1.00 0.00 C ATOM 1052 CG HIS A 69 14.460 -2.173 -2.548 1.00 0.00 C ATOM 1053 ND1 HIS A 69 14.025 -3.455 -2.810 1.00 0.00 N ATOM 1054 CD2 HIS A 69 13.716 -1.729 -1.508 1.00 0.00 C ATOM 1055 CE1 HIS A 69 13.058 -3.770 -1.966 1.00 0.00 C ATOM 1056 NE2 HIS A 69 12.852 -2.740 -1.165 1.00 0.00 N ATOM 0 H HIS A 69 17.018 -0.837 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 69 16.977 -3.103 -3.154 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.518 -0.432 -3.139 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.367 -1.648 -4.392 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.788 -0.760 -1.036 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.527 -4.710 -1.936 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.163 -2.702 -0.414 1.00 0.00 H new ATOM 1064 N SER A 70 17.770 -1.480 -5.206 1.00 0.00 N ATOM 1065 CA SER A 70 18.685 -0.901 -6.182 1.00 0.00 C ATOM 1066 C SER A 70 17.983 0.160 -7.023 1.00 0.00 C ATOM 1067 O SER A 70 17.371 -0.148 -8.047 1.00 0.00 O ATOM 1068 CB SER A 70 19.254 -1.994 -7.089 1.00 0.00 C ATOM 1069 OG SER A 70 19.918 -1.433 -8.209 1.00 0.00 O ATOM 0 H SER A 70 16.971 -1.966 -5.614 1.00 0.00 H new ATOM 0 HA SER A 70 19.503 -0.426 -5.640 1.00 0.00 H new ATOM 0 HB2 SER A 70 19.949 -2.615 -6.524 1.00 0.00 H new ATOM 0 HB3 SER A 70 18.448 -2.645 -7.428 1.00 0.00 H new ATOM 0 HG SER A 70 20.274 -2.152 -8.772 1.00 0.00 H new ATOM 1075 N TYR A 71 18.075 1.410 -6.585 1.00 0.00 N ATOM 1076 CA TYR A 71 17.447 2.518 -7.295 1.00 0.00 C ATOM 1077 C TYR A 71 18.447 3.642 -7.545 1.00 0.00 C ATOM 1078 O TYR A 71 18.568 4.570 -6.746 1.00 0.00 O ATOM 1079 CB TYR A 71 16.253 3.050 -6.499 1.00 0.00 C ATOM 1080 CG TYR A 71 14.943 2.383 -6.854 1.00 0.00 C ATOM 1081 CD1 TYR A 71 14.576 1.176 -6.272 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.073 2.960 -7.770 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.380 0.562 -6.593 1.00 0.00 C ATOM 1084 CE2 TYR A 71 12.875 2.355 -8.096 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.533 1.156 -7.506 1.00 0.00 C ATOM 1086 OH TYR A 71 11.341 0.549 -7.828 1.00 0.00 O ATOM 0 H TYR A 71 18.579 1.682 -5.741 1.00 0.00 H new ATOM 0 HA TYR A 71 17.097 2.147 -8.258 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.445 2.911 -5.435 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.163 4.123 -6.669 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.237 0.709 -5.556 1.00 0.00 H new ATOM 0 HD2 TYR A 71 14.338 3.898 -8.235 1.00 0.00 H new ATOM 0 HE1 TYR A 71 13.110 -0.377 -6.132 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.209 2.818 -8.809 1.00 0.00 H new ATOM 0 HH TYR A 71 10.862 1.097 -8.484 1.00 0.00 H new