USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 445 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 18 HIS :FLIP no HD1:sc= -3.31! C(o=-4.9!,f=-3.9!) USER MOD Set 1.2: A 48 CYS SG : rot -20:sc= 0.601 USER MOD Set 1.3: A 51 CYS SG : rot -53:sc= 0.461 USER MOD Set 1.4: A 68 CYS SG : rot 136:sc= -1.66 USER MOD Set 2.1: A 16 LYS NZ :NH3+ 172:sc= 0 (180deg=0) USER MOD Set 2.2: A 19 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0723) USER MOD Set 2.3: A 50 ASN : amide:sc= 0 X(o=0,f=-0.0086) USER MOD Set 3.1: A 31 CYS SG : rot 151:sc= -2.4! USER MOD Set 3.2: A 34 CYS SG : rot 170:sc= -2.65 USER MOD Set 3.3: A 56 HIS : no HE2:sc= -0.583 K(o=-8.6,f=-12) USER MOD Set 3.4: A 58 HIS :FLIP no HD1:sc= -1.95 F(o=-9.5,f=-8.6) USER MOD Set 3.5: A 59 CYS SG : rot 30:sc= -1.05 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.014) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00392) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.494 K(o=-0.49,f=-2.5!) USER MOD Single : A 42 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 153:sc= -0.146 (180deg=-1.01) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -12.5! C(o=-13!,f=-13!) USER MOD Single : A 60 GLN : amide:sc= 0.00793 X(o=0.0079,f=-0.061) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.014 X(o=-0.014,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.400 4.237 7.806 1.00 0.00 N ATOM 193 CA LYS A 16 -4.702 3.686 8.161 1.00 0.00 C ATOM 194 C LYS A 16 -5.183 2.700 7.101 1.00 0.00 C ATOM 195 O LYS A 16 -5.857 3.066 6.138 1.00 0.00 O ATOM 196 CB LYS A 16 -5.726 4.810 8.328 1.00 0.00 C ATOM 197 CG LYS A 16 -7.096 4.325 8.771 1.00 0.00 C ATOM 198 CD LYS A 16 -7.206 4.272 10.286 1.00 0.00 C ATOM 199 CE LYS A 16 -8.657 4.212 10.737 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.222 2.840 10.607 1.00 0.00 N ATOM 0 HA LYS A 16 -4.598 3.154 9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.350 5.527 9.058 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.827 5.342 7.382 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.864 4.988 8.373 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.284 3.334 8.357 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.671 3.399 10.660 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.726 5.150 10.718 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.728 4.537 11.775 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.251 4.907 10.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.163 2.809 11.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.303 2.592 9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.595 2.160 11.082 1.00 0.00 H new ATOM 214 N PRO A 17 -4.831 1.418 7.281 1.00 0.00 N ATOM 215 CA PRO A 17 -5.218 0.353 6.351 1.00 0.00 C ATOM 216 C PRO A 17 -6.712 0.052 6.403 1.00 0.00 C ATOM 217 O PRO A 17 -7.303 -0.025 7.481 1.00 0.00 O ATOM 218 CB PRO A 17 -4.413 -0.854 6.839 1.00 0.00 C ATOM 219 CG PRO A 17 -4.161 -0.583 8.282 1.00 0.00 C ATOM 220 CD PRO A 17 -4.029 0.909 8.406 1.00 0.00 C ATOM 0 HA PRO A 17 -5.019 0.625 5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.968 -1.782 6.702 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.479 -0.957 6.286 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.980 -0.955 8.898 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.254 -1.084 8.621 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.407 1.267 9.363 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.989 1.228 8.334 1.00 0.00 H new ATOM 228 N HIS A 18 -7.319 -0.117 5.232 1.00 0.00 N ATOM 229 CA HIS A 18 -8.745 -0.411 5.145 1.00 0.00 C ATOM 230 C HIS A 18 -9.151 -1.446 6.190 1.00 0.00 C ATOM 231 O HIS A 18 -8.405 -2.383 6.474 1.00 0.00 O ATOM 232 CB HIS A 18 -9.099 -0.915 3.746 1.00 0.00 C ATOM 233 CG HIS A 18 -8.847 0.091 2.665 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.784 0.262 1.845 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.752 1.076 2.329 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.063 1.336 1.035 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.257 1.808 1.347 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.845 -0.055 4.331 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.293 0.511 5.340 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.521 -1.815 3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.151 -1.201 3.727 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.714 1.225 2.796 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.412 1.730 0.268 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.718 2.603 0.905 1.00 0.00 H new ATOM 245 N LYS A 19 -10.339 -1.270 6.759 1.00 0.00 N ATOM 246 CA LYS A 19 -10.845 -2.188 7.772 1.00 0.00 C ATOM 247 C LYS A 19 -12.150 -2.834 7.317 1.00 0.00 C ATOM 248 O LYS A 19 -13.237 -2.341 7.619 1.00 0.00 O ATOM 249 CB LYS A 19 -11.064 -1.451 9.095 1.00 0.00 C ATOM 250 CG LYS A 19 -9.789 -0.877 9.689 1.00 0.00 C ATOM 251 CD LYS A 19 -9.011 -1.929 10.462 1.00 0.00 C ATOM 252 CE LYS A 19 -7.847 -1.314 11.223 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.307 -0.530 12.402 1.00 0.00 N ATOM 0 H LYS A 19 -10.969 -0.500 6.536 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.102 -2.972 7.919 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.778 -0.642 8.937 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.513 -2.137 9.813 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.164 -0.474 8.892 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.036 -0.047 10.351 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.677 -2.435 11.161 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.637 -2.686 9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.171 -2.103 11.553 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.279 -0.666 10.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.486 -0.256 12.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.804 0.324 12.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.953 -1.110 12.974 1.00 0.00 H new ATOM 267 N PHE A 20 -12.035 -3.940 6.590 1.00 0.00 N ATOM 268 CA PHE A 20 -13.206 -4.654 6.093 1.00 0.00 C ATOM 269 C PHE A 20 -13.682 -5.689 7.108 1.00 0.00 C ATOM 270 O PHE A 20 -12.943 -6.075 8.013 1.00 0.00 O ATOM 271 CB PHE A 20 -12.886 -5.338 4.762 1.00 0.00 C ATOM 272 CG PHE A 20 -11.940 -4.554 3.898 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.409 -3.543 3.074 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.582 -4.829 3.908 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.541 -2.820 2.278 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.710 -4.109 3.114 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.190 -3.104 2.297 1.00 0.00 C ATOM 0 H PHE A 20 -11.143 -4.362 6.332 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.005 -3.929 5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.455 -6.319 4.961 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.814 -5.502 4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.465 -3.318 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.201 -5.615 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.919 -2.034 1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.653 -4.332 3.132 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.510 -2.542 1.674 1.00 0.00 H new ATOM 287 N LYS A 21 -14.924 -6.135 6.950 1.00 0.00 N ATOM 288 CA LYS A 21 -15.502 -7.125 7.851 1.00 0.00 C ATOM 289 C LYS A 21 -16.389 -8.103 7.087 1.00 0.00 C ATOM 290 O LYS A 21 -17.023 -7.737 6.097 1.00 0.00 O ATOM 291 CB LYS A 21 -16.314 -6.435 8.949 1.00 0.00 C ATOM 292 CG LYS A 21 -16.585 -7.320 10.153 1.00 0.00 C ATOM 293 CD LYS A 21 -17.368 -6.580 11.224 1.00 0.00 C ATOM 294 CE LYS A 21 -18.867 -6.681 10.990 1.00 0.00 C ATOM 295 NZ LYS A 21 -19.427 -7.954 11.523 1.00 0.00 N ATOM 0 H LYS A 21 -15.550 -5.826 6.206 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.685 -7.683 8.309 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.781 -5.543 9.277 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.265 -6.103 8.532 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.142 -8.203 9.839 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.640 -7.670 10.568 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.123 -6.990 12.204 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.070 -5.531 11.234 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.367 -5.837 11.466 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -19.073 -6.613 9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -20.451 -7.985 11.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -18.969 -8.759 11.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -19.253 -8.008 12.547 1.00 0.00 H new ATOM 309 N ASP A 22 -16.431 -9.346 7.554 1.00 0.00 N ATOM 310 CA ASP A 22 -17.243 -10.376 6.916 1.00 0.00 C ATOM 311 C ASP A 22 -18.715 -9.975 6.901 1.00 0.00 C ATOM 312 O ASP A 22 -19.408 -10.079 7.914 1.00 0.00 O ATOM 313 CB ASP A 22 -17.072 -11.712 7.640 1.00 0.00 C ATOM 314 CG ASP A 22 -15.814 -12.443 7.217 1.00 0.00 C ATOM 315 OD1 ASP A 22 -14.830 -11.767 6.850 1.00 0.00 O ATOM 316 OD2 ASP A 22 -15.813 -13.692 7.252 1.00 0.00 O ATOM 0 H ASP A 22 -15.912 -9.665 8.372 1.00 0.00 H new ATOM 0 HA ASP A 22 -16.904 -10.485 5.886 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.043 -11.538 8.716 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -17.939 -12.343 7.442 1.00 0.00 H new ATOM 321 N HIS A 23 -19.187 -9.516 5.746 1.00 0.00 N ATOM 322 CA HIS A 23 -20.577 -9.100 5.600 1.00 0.00 C ATOM 323 C HIS A 23 -21.136 -9.537 4.249 1.00 0.00 C ATOM 324 O HIS A 23 -20.389 -9.727 3.289 1.00 0.00 O ATOM 325 CB HIS A 23 -20.695 -7.582 5.747 1.00 0.00 C ATOM 326 CG HIS A 23 -22.082 -7.118 6.069 1.00 0.00 C ATOM 327 ND1 HIS A 23 -22.604 -5.930 5.604 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.056 -7.690 6.814 1.00 0.00 C ATOM 329 CE1 HIS A 23 -23.840 -5.790 6.050 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.139 -6.845 6.786 1.00 0.00 N ATOM 0 H HIS A 23 -18.627 -9.423 4.898 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.159 -9.580 6.387 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.017 -7.247 6.532 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.368 -7.109 4.821 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.994 -8.635 7.334 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -24.494 -4.955 5.847 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.029 -7.006 7.257 1.00 0.00 H new ATOM 338 N PHE A 24 -22.454 -9.695 4.183 1.00 0.00 N ATOM 339 CA PHE A 24 -23.112 -10.112 2.950 1.00 0.00 C ATOM 340 C PHE A 24 -23.793 -8.927 2.270 1.00 0.00 C ATOM 341 O PHE A 24 -24.368 -8.063 2.932 1.00 0.00 O ATOM 342 CB PHE A 24 -24.141 -11.206 3.242 1.00 0.00 C ATOM 343 CG PHE A 24 -23.538 -12.459 3.809 1.00 0.00 C ATOM 344 CD1 PHE A 24 -22.988 -12.465 5.081 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.521 -13.632 3.071 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.433 -13.616 5.607 1.00 0.00 C ATOM 347 CE2 PHE A 24 -22.968 -14.786 3.592 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.422 -14.778 4.860 1.00 0.00 C ATOM 0 H PHE A 24 -23.087 -9.541 4.968 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.351 -10.508 2.277 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -24.882 -10.820 3.942 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -24.670 -11.451 2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -22.993 -11.559 5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.945 -13.644 2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.009 -13.607 6.600 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.963 -15.694 3.007 1.00 0.00 H new ATOM 0 HZ PHE A 24 -21.987 -15.679 5.267 1.00 0.00 H new ATOM 358 N PHE A 25 -23.721 -8.893 0.943 1.00 0.00 N ATOM 359 CA PHE A 25 -24.328 -7.815 0.172 1.00 0.00 C ATOM 360 C PHE A 25 -25.594 -8.294 -0.531 1.00 0.00 C ATOM 361 O PHE A 25 -25.535 -8.875 -1.615 1.00 0.00 O ATOM 362 CB PHE A 25 -23.333 -7.274 -0.858 1.00 0.00 C ATOM 363 CG PHE A 25 -21.992 -6.934 -0.274 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.785 -5.719 0.359 1.00 0.00 C ATOM 365 CD2 PHE A 25 -20.938 -7.829 -0.359 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.551 -5.403 0.896 1.00 0.00 C ATOM 367 CE2 PHE A 25 -19.702 -7.519 0.176 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.508 -6.305 0.806 1.00 0.00 C ATOM 0 H PHE A 25 -23.248 -9.600 0.380 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.598 -7.016 0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.200 -8.015 -1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.754 -6.383 -1.325 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -22.597 -5.011 0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -21.084 -8.780 -0.849 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -20.402 -4.452 1.386 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -18.888 -8.225 0.102 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.544 -6.062 1.227 1.00 0.00 H new ATOM 378 N LYS A 26 -26.740 -8.048 0.095 1.00 0.00 N ATOM 379 CA LYS A 26 -28.022 -8.453 -0.468 1.00 0.00 C ATOM 380 C LYS A 26 -28.010 -8.336 -1.989 1.00 0.00 C ATOM 381 O LYS A 26 -28.570 -9.178 -2.691 1.00 0.00 O ATOM 382 CB LYS A 26 -29.151 -7.597 0.112 1.00 0.00 C ATOM 383 CG LYS A 26 -30.524 -8.233 -0.016 1.00 0.00 C ATOM 384 CD LYS A 26 -30.693 -9.394 0.950 1.00 0.00 C ATOM 385 CE LYS A 26 -31.966 -10.175 0.665 1.00 0.00 C ATOM 386 NZ LYS A 26 -33.178 -9.458 1.149 1.00 0.00 N ATOM 0 H LYS A 26 -26.807 -7.570 0.993 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.193 -9.496 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.946 -7.405 1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.159 -6.631 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -31.292 -7.484 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.669 -8.584 -1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -29.833 -10.059 0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -30.717 -9.017 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -32.052 -10.350 -0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -31.907 -11.152 1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -34.024 -10.024 0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -33.108 -9.313 2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -33.249 -8.536 0.673 1.00 0.00 H new ATOM 400 N LYS A 27 -27.368 -7.287 -2.491 1.00 0.00 N ATOM 401 CA LYS A 27 -27.280 -7.060 -3.929 1.00 0.00 C ATOM 402 C LYS A 27 -25.857 -7.284 -4.429 1.00 0.00 C ATOM 403 O LYS A 27 -24.882 -7.129 -3.692 1.00 0.00 O ATOM 404 CB LYS A 27 -27.734 -5.639 -4.270 1.00 0.00 C ATOM 405 CG LYS A 27 -26.871 -4.557 -3.644 1.00 0.00 C ATOM 406 CD LYS A 27 -27.108 -3.206 -4.298 1.00 0.00 C ATOM 407 CE LYS A 27 -28.411 -2.580 -3.827 1.00 0.00 C ATOM 408 NZ LYS A 27 -28.278 -1.976 -2.473 1.00 0.00 N ATOM 0 H LYS A 27 -26.901 -6.580 -1.923 1.00 0.00 H new ATOM 0 HA LYS A 27 -27.937 -7.774 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.728 -5.515 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.764 -5.507 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -27.088 -4.489 -2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -25.820 -4.829 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -26.278 -2.538 -4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -27.130 -3.324 -5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -28.724 -1.814 -4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -29.194 -3.339 -3.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -29.172 -1.516 -2.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -28.054 -2.720 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -27.514 -1.270 -2.481 1.00 0.00 H new ATOM 422 N PRO A 28 -25.731 -7.656 -5.711 1.00 0.00 N ATOM 423 CA PRO A 28 -24.430 -7.907 -6.339 1.00 0.00 C ATOM 424 C PRO A 28 -23.621 -6.628 -6.528 1.00 0.00 C ATOM 425 O PRO A 28 -23.926 -5.811 -7.397 1.00 0.00 O ATOM 426 CB PRO A 28 -24.801 -8.511 -7.695 1.00 0.00 C ATOM 427 CG PRO A 28 -26.166 -7.988 -7.982 1.00 0.00 C ATOM 428 CD PRO A 28 -26.848 -7.859 -6.648 1.00 0.00 C ATOM 0 HA PRO A 28 -23.800 -8.553 -5.728 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.092 -8.214 -8.468 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.794 -9.600 -7.658 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.116 -7.025 -8.490 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.714 -8.666 -8.637 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.543 -7.020 -6.632 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.421 -8.753 -6.402 1.00 0.00 H new ATOM 436 N LYS A 29 -22.588 -6.460 -5.710 1.00 0.00 N ATOM 437 CA LYS A 29 -21.733 -5.282 -5.787 1.00 0.00 C ATOM 438 C LYS A 29 -20.527 -5.542 -6.685 1.00 0.00 C ATOM 439 O LYS A 29 -20.198 -6.691 -6.981 1.00 0.00 O ATOM 440 CB LYS A 29 -21.262 -4.874 -4.389 1.00 0.00 C ATOM 441 CG LYS A 29 -21.087 -3.375 -4.219 1.00 0.00 C ATOM 442 CD LYS A 29 -22.373 -2.712 -3.754 1.00 0.00 C ATOM 443 CE LYS A 29 -22.093 -1.423 -2.998 1.00 0.00 C ATOM 444 NZ LYS A 29 -21.996 -0.253 -3.914 1.00 0.00 N ATOM 0 H LYS A 29 -22.322 -7.126 -4.985 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.317 -4.469 -6.218 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.982 -5.233 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.314 -5.368 -4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.294 -3.180 -3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.771 -2.935 -5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -23.006 -2.500 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.926 -3.398 -3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.885 -1.250 -2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.163 -1.525 -2.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -21.804 0.606 -3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.223 -0.407 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -22.892 -0.140 -4.429 1.00 0.00 H new ATOM 458 N PHE A 30 -19.871 -4.469 -7.113 1.00 0.00 N ATOM 459 CA PHE A 30 -18.702 -4.582 -7.977 1.00 0.00 C ATOM 460 C PHE A 30 -17.423 -4.273 -7.203 1.00 0.00 C ATOM 461 O PHE A 30 -17.364 -3.311 -6.437 1.00 0.00 O ATOM 462 CB PHE A 30 -18.830 -3.634 -9.171 1.00 0.00 C ATOM 463 CG PHE A 30 -19.720 -4.159 -10.260 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.099 -4.119 -10.126 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.179 -4.693 -11.419 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.920 -4.603 -11.127 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.996 -5.178 -12.423 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.368 -5.131 -12.277 1.00 0.00 C ATOM 0 H PHE A 30 -20.129 -3.511 -6.876 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.648 -5.608 -8.341 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.219 -2.677 -8.825 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.839 -3.445 -9.583 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.537 -3.705 -9.230 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.106 -4.731 -11.539 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.993 -4.568 -11.010 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.562 -5.593 -13.320 1.00 0.00 H new ATOM 0 HZ PHE A 30 -22.009 -5.507 -13.061 1.00 0.00 H new ATOM 478 N CYS A 31 -16.401 -5.097 -7.409 1.00 0.00 N ATOM 479 CA CYS A 31 -15.123 -4.915 -6.731 1.00 0.00 C ATOM 480 C CYS A 31 -14.413 -3.663 -7.237 1.00 0.00 C ATOM 481 O CYS A 31 -14.708 -3.166 -8.324 1.00 0.00 O ATOM 482 CB CYS A 31 -14.232 -6.141 -6.941 1.00 0.00 C ATOM 483 SG CYS A 31 -14.588 -7.523 -5.809 1.00 0.00 S ATOM 0 H CYS A 31 -16.433 -5.898 -8.040 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.318 -4.795 -5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.346 -6.488 -7.968 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.190 -5.845 -6.819 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.290 -8.647 -6.390 1.00 0.00 H new ATOM 488 N ASP A 32 -13.476 -3.160 -6.441 1.00 0.00 N ATOM 489 CA ASP A 32 -12.722 -1.966 -6.808 1.00 0.00 C ATOM 490 C ASP A 32 -11.337 -2.337 -7.329 1.00 0.00 C ATOM 491 O ASP A 32 -10.660 -1.524 -7.958 1.00 0.00 O ATOM 492 CB ASP A 32 -12.594 -1.028 -5.607 1.00 0.00 C ATOM 493 CG ASP A 32 -12.143 0.363 -6.004 1.00 0.00 C ATOM 494 OD1 ASP A 32 -12.654 0.886 -7.017 1.00 0.00 O ATOM 495 OD2 ASP A 32 -11.279 0.930 -5.303 1.00 0.00 O ATOM 0 H ASP A 32 -13.220 -3.560 -5.538 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.265 -1.454 -7.603 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.555 -0.963 -5.096 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.883 -1.448 -4.896 1.00 0.00 H new ATOM 500 N VAL A 33 -10.921 -3.571 -7.062 1.00 0.00 N ATOM 501 CA VAL A 33 -9.616 -4.051 -7.504 1.00 0.00 C ATOM 502 C VAL A 33 -9.742 -4.913 -8.755 1.00 0.00 C ATOM 503 O VAL A 33 -9.109 -4.641 -9.776 1.00 0.00 O ATOM 504 CB VAL A 33 -8.915 -4.866 -6.401 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.541 -5.322 -6.866 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.810 -4.049 -5.121 1.00 0.00 C ATOM 0 H VAL A 33 -11.468 -4.257 -6.542 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.016 -3.170 -7.732 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.514 -5.752 -6.192 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.061 -5.896 -6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.646 -5.946 -7.754 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.930 -4.451 -7.104 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.312 -4.640 -4.352 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.234 -3.144 -5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.809 -3.777 -4.780 1.00 0.00 H new ATOM 516 N CYS A 34 -10.564 -5.953 -8.669 1.00 0.00 N ATOM 517 CA CYS A 34 -10.774 -6.857 -9.794 1.00 0.00 C ATOM 518 C CYS A 34 -11.903 -6.355 -10.691 1.00 0.00 C ATOM 519 O CYS A 34 -11.978 -6.708 -11.867 1.00 0.00 O ATOM 520 CB CYS A 34 -11.095 -8.265 -9.291 1.00 0.00 C ATOM 521 SG CYS A 34 -12.814 -8.479 -8.725 1.00 0.00 S ATOM 0 H CYS A 34 -11.096 -6.191 -7.832 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.855 -6.889 -10.379 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.895 -8.979 -10.090 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.421 -8.509 -8.470 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.050 -9.741 -8.521 1.00 0.00 H new ATOM 526 N ALA A 35 -12.778 -5.530 -10.126 1.00 0.00 N ATOM 527 CA ALA A 35 -13.901 -4.978 -10.873 1.00 0.00 C ATOM 528 C ALA A 35 -14.774 -6.087 -11.451 1.00 0.00 C ATOM 529 O ALA A 35 -15.164 -6.039 -12.617 1.00 0.00 O ATOM 530 CB ALA A 35 -13.399 -4.067 -11.984 1.00 0.00 C ATOM 0 H ALA A 35 -12.731 -5.229 -9.153 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.510 -4.392 -10.185 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.248 -3.662 -12.534 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.823 -3.249 -11.551 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.766 -4.637 -12.664 1.00 0.00 H new ATOM 536 N ARG A 36 -15.076 -7.085 -10.627 1.00 0.00 N ATOM 537 CA ARG A 36 -15.901 -8.208 -11.057 1.00 0.00 C ATOM 538 C ARG A 36 -17.065 -8.426 -10.095 1.00 0.00 C ATOM 539 O ARG A 36 -16.866 -8.595 -8.893 1.00 0.00 O ATOM 540 CB ARG A 36 -15.059 -9.481 -11.153 1.00 0.00 C ATOM 541 CG ARG A 36 -13.954 -9.404 -12.194 1.00 0.00 C ATOM 542 CD ARG A 36 -14.456 -9.814 -13.570 1.00 0.00 C ATOM 543 NE ARG A 36 -13.371 -10.269 -14.435 1.00 0.00 N ATOM 544 CZ ARG A 36 -12.886 -11.506 -14.416 1.00 0.00 C ATOM 545 NH1 ARG A 36 -13.388 -12.405 -13.581 1.00 0.00 N ATOM 546 NH2 ARG A 36 -11.898 -11.845 -15.234 1.00 0.00 N ATOM 0 H ARG A 36 -14.762 -7.139 -9.658 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.305 -7.974 -12.042 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.615 -9.687 -10.179 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.712 -10.321 -11.390 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.562 -8.388 -12.236 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.128 -10.052 -11.899 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.194 -10.610 -13.465 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.963 -8.970 -14.038 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.963 -9.601 -15.089 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.148 -12.148 -12.951 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.014 -13.354 -13.568 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.510 -11.156 -15.878 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.526 -12.795 -15.219 1.00 0.00 H new ATOM 560 N MET A 37 -18.280 -8.420 -10.634 1.00 0.00 N ATOM 561 CA MET A 37 -19.476 -8.619 -9.823 1.00 0.00 C ATOM 562 C MET A 37 -19.264 -9.735 -8.806 1.00 0.00 C ATOM 563 O MET A 37 -19.013 -10.883 -9.174 1.00 0.00 O ATOM 564 CB MET A 37 -20.675 -8.946 -10.716 1.00 0.00 C ATOM 565 CG MET A 37 -22.016 -8.633 -10.072 1.00 0.00 C ATOM 566 SD MET A 37 -23.371 -9.578 -10.793 1.00 0.00 S ATOM 567 CE MET A 37 -23.486 -8.822 -12.413 1.00 0.00 C ATOM 0 H MET A 37 -18.462 -8.280 -11.628 1.00 0.00 H new ATOM 0 HA MET A 37 -19.677 -7.694 -9.283 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.588 -8.385 -11.646 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.645 -10.004 -10.978 1.00 0.00 H new ATOM 0 HG2 MET A 37 -21.960 -8.844 -9.004 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.225 -7.568 -10.176 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.283 -9.300 -12.982 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.705 -7.760 -12.304 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.540 -8.945 -12.940 1.00 0.00 H new ATOM 577 N ILE A 38 -19.368 -9.392 -7.527 1.00 0.00 N ATOM 578 CA ILE A 38 -19.188 -10.366 -6.457 1.00 0.00 C ATOM 579 C ILE A 38 -20.411 -11.268 -6.324 1.00 0.00 C ATOM 580 O ILE A 38 -21.329 -10.977 -5.558 1.00 0.00 O ATOM 581 CB ILE A 38 -18.923 -9.677 -5.106 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.679 -8.791 -5.196 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.763 -10.714 -4.005 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.582 -7.769 -4.085 1.00 0.00 C ATOM 0 H ILE A 38 -19.576 -8.447 -7.206 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.320 -10.970 -6.723 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.778 -9.046 -4.863 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.791 -9.423 -5.176 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.680 -8.274 -6.155 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.576 -10.211 -3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.674 -11.307 -3.928 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.923 -11.368 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.676 -7.177 -4.213 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.452 -7.113 -4.117 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.549 -8.280 -3.123 1.00 0.00 H new ATOM 596 N VAL A 39 -20.415 -12.365 -7.075 1.00 0.00 N ATOM 597 CA VAL A 39 -21.523 -13.311 -7.039 1.00 0.00 C ATOM 598 C VAL A 39 -21.017 -14.748 -6.969 1.00 0.00 C ATOM 599 O VAL A 39 -21.343 -15.575 -7.821 1.00 0.00 O ATOM 600 CB VAL A 39 -22.432 -13.159 -8.273 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.679 -13.533 -9.540 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.686 -14.005 -8.118 1.00 0.00 C ATOM 0 H VAL A 39 -19.663 -12.620 -7.715 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.100 -13.087 -6.142 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.734 -12.115 -8.354 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.337 -13.419 -10.401 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.814 -12.880 -9.656 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.345 -14.568 -9.473 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.317 -13.885 -8.999 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.407 -15.053 -8.011 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.235 -13.684 -7.233 1.00 0.00 H new ATOM 612 N LEU A 40 -20.218 -15.039 -5.947 1.00 0.00 N ATOM 613 CA LEU A 40 -19.667 -16.377 -5.765 1.00 0.00 C ATOM 614 C LEU A 40 -20.448 -17.148 -4.706 1.00 0.00 C ATOM 615 O LEU A 40 -21.045 -18.184 -4.993 1.00 0.00 O ATOM 616 CB LEU A 40 -18.192 -16.291 -5.366 1.00 0.00 C ATOM 617 CG LEU A 40 -17.184 -16.298 -6.515 1.00 0.00 C ATOM 618 CD1 LEU A 40 -15.831 -15.791 -6.042 1.00 0.00 C ATOM 619 CD2 LEU A 40 -17.056 -17.695 -7.105 1.00 0.00 C ATOM 0 H LEU A 40 -19.938 -14.367 -5.233 1.00 0.00 H new ATOM 0 HA LEU A 40 -19.751 -16.911 -6.712 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.046 -15.379 -4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.966 -17.128 -4.706 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.547 -15.628 -7.295 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -15.127 -15.803 -6.874 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -15.934 -14.772 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -15.461 -16.434 -5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.334 -17.680 -7.922 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -16.717 -18.386 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -18.025 -18.020 -7.483 1.00 0.00 H new ATOM 631 N ASN A 41 -20.441 -16.633 -3.480 1.00 0.00 N ATOM 632 CA ASN A 41 -21.150 -17.273 -2.378 1.00 0.00 C ATOM 633 C ASN A 41 -22.009 -16.262 -1.625 1.00 0.00 C ATOM 634 O ASN A 41 -21.498 -15.448 -0.857 1.00 0.00 O ATOM 635 CB ASN A 41 -20.157 -17.931 -1.419 1.00 0.00 C ATOM 636 CG ASN A 41 -18.815 -17.225 -1.401 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.039 -17.318 -2.352 1.00 0.00 O ATOM 638 ND2 ASN A 41 -18.536 -16.513 -0.315 1.00 0.00 N ATOM 0 H ASN A 41 -19.952 -15.775 -3.225 1.00 0.00 H new ATOM 0 HA ASN A 41 -21.803 -18.039 -2.795 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -20.576 -17.934 -0.413 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -20.013 -18.972 -1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -17.648 -16.015 -0.246 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -19.209 -16.464 0.450 1.00 0.00 H new ATOM 645 N ASN A 42 -23.318 -16.322 -1.850 1.00 0.00 N ATOM 646 CA ASN A 42 -24.248 -15.412 -1.192 1.00 0.00 C ATOM 647 C ASN A 42 -23.729 -13.978 -1.235 1.00 0.00 C ATOM 648 O ASN A 42 -23.785 -13.256 -0.239 1.00 0.00 O ATOM 649 CB ASN A 42 -24.474 -15.841 0.259 1.00 0.00 C ATOM 650 CG ASN A 42 -25.164 -17.188 0.363 1.00 0.00 C ATOM 651 OD1 ASN A 42 -26.363 -17.265 0.635 1.00 0.00 O ATOM 652 ND2 ASN A 42 -24.408 -18.258 0.146 1.00 0.00 N ATOM 0 H ASN A 42 -23.758 -16.991 -2.482 1.00 0.00 H new ATOM 0 HA ASN A 42 -25.196 -15.452 -1.728 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.515 -15.886 0.775 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.075 -15.088 0.768 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -24.817 -19.191 0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -23.419 -18.147 -0.076 1.00 0.00 H new ATOM 659 N LYS A 43 -23.224 -13.572 -2.395 1.00 0.00 N ATOM 660 CA LYS A 43 -22.696 -12.224 -2.570 1.00 0.00 C ATOM 661 C LYS A 43 -21.964 -11.759 -1.315 1.00 0.00 C ATOM 662 O LYS A 43 -22.220 -10.670 -0.803 1.00 0.00 O ATOM 663 CB LYS A 43 -23.828 -11.250 -2.903 1.00 0.00 C ATOM 664 CG LYS A 43 -24.241 -11.275 -4.364 1.00 0.00 C ATOM 665 CD LYS A 43 -25.675 -10.805 -4.547 1.00 0.00 C ATOM 666 CE LYS A 43 -26.661 -11.953 -4.399 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.113 -12.118 -2.990 1.00 0.00 N ATOM 0 H LYS A 43 -23.169 -14.158 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.986 -12.243 -3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.694 -11.487 -2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.516 -10.239 -2.639 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.572 -10.638 -4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.136 -12.287 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.902 -10.032 -3.813 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.788 -10.352 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -27.525 -11.774 -5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.196 -12.877 -4.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.060 -12.548 -2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.446 -12.733 -2.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -27.149 -11.188 -2.526 1.00 0.00 H new ATOM 681 N PHE A 44 -21.051 -12.592 -0.825 1.00 0.00 N ATOM 682 CA PHE A 44 -20.281 -12.265 0.369 1.00 0.00 C ATOM 683 C PHE A 44 -18.835 -11.935 0.011 1.00 0.00 C ATOM 684 O PHE A 44 -18.330 -12.356 -1.028 1.00 0.00 O ATOM 685 CB PHE A 44 -20.320 -13.431 1.361 1.00 0.00 C ATOM 686 CG PHE A 44 -19.195 -13.408 2.356 1.00 0.00 C ATOM 687 CD1 PHE A 44 -17.887 -13.615 1.949 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.446 -13.179 3.700 1.00 0.00 C ATOM 689 CE1 PHE A 44 -16.851 -13.595 2.863 1.00 0.00 C ATOM 690 CE2 PHE A 44 -18.414 -13.158 4.618 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.114 -13.365 4.199 1.00 0.00 C ATOM 0 H PHE A 44 -20.827 -13.498 -1.237 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.731 -11.387 0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.269 -13.410 1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.286 -14.370 0.808 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.675 -13.794 0.905 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.460 -13.015 4.033 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -15.836 -13.759 2.533 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.623 -12.980 5.662 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.305 -13.347 4.915 1.00 0.00 H new ATOM 701 N GLY A 45 -18.174 -11.178 0.882 1.00 0.00 N ATOM 702 CA GLY A 45 -16.794 -10.802 0.640 1.00 0.00 C ATOM 703 C GLY A 45 -16.201 -10.003 1.784 1.00 0.00 C ATOM 704 O GLY A 45 -15.953 -10.541 2.864 1.00 0.00 O ATOM 0 H GLY A 45 -18.570 -10.819 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.198 -11.701 0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.736 -10.216 -0.277 1.00 0.00 H new ATOM 708 N LEU A 46 -15.972 -8.716 1.548 1.00 0.00 N ATOM 709 CA LEU A 46 -15.403 -7.841 2.567 1.00 0.00 C ATOM 710 C LEU A 46 -15.832 -6.395 2.344 1.00 0.00 C ATOM 711 O LEU A 46 -15.565 -5.813 1.292 1.00 0.00 O ATOM 712 CB LEU A 46 -13.876 -7.940 2.557 1.00 0.00 C ATOM 713 CG LEU A 46 -13.289 -9.296 2.950 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.802 -9.344 2.636 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.534 -9.577 4.425 1.00 0.00 C ATOM 0 H LEU A 46 -16.172 -8.255 0.660 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.776 -8.165 3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.522 -7.689 1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.478 -7.184 3.234 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.788 -10.069 2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.401 -10.316 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.651 -9.189 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.287 -8.561 3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.109 -10.546 4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.062 -8.800 5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.606 -9.586 4.620 1.00 0.00 H new ATOM 727 N ARG A 47 -16.495 -5.819 3.341 1.00 0.00 N ATOM 728 CA ARG A 47 -16.960 -4.440 3.254 1.00 0.00 C ATOM 729 C ARG A 47 -16.197 -3.547 4.228 1.00 0.00 C ATOM 730 O ARG A 47 -16.125 -3.833 5.423 1.00 0.00 O ATOM 731 CB ARG A 47 -18.460 -4.365 3.544 1.00 0.00 C ATOM 732 CG ARG A 47 -18.987 -2.945 3.668 1.00 0.00 C ATOM 733 CD ARG A 47 -20.490 -2.926 3.898 1.00 0.00 C ATOM 734 NE ARG A 47 -21.113 -1.727 3.344 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.303 -1.275 3.725 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.993 -1.918 4.657 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.804 -0.176 3.174 1.00 0.00 N ATOM 0 H ARG A 47 -16.722 -6.286 4.219 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.775 -4.084 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.001 -4.876 2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.670 -4.903 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.485 -2.440 4.494 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.749 -2.387 2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -20.937 -3.810 3.444 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.694 -2.979 4.967 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.607 -1.209 2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.611 -2.762 5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.906 -1.569 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.275 0.322 2.458 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.718 0.170 3.467 1.00 0.00 H new ATOM 751 N CYS A 48 -15.630 -2.463 3.708 1.00 0.00 N ATOM 752 CA CYS A 48 -14.872 -1.528 4.530 1.00 0.00 C ATOM 753 C CYS A 48 -15.806 -0.657 5.366 1.00 0.00 C ATOM 754 O CYS A 48 -16.711 -0.012 4.837 1.00 0.00 O ATOM 755 CB CYS A 48 -13.985 -0.645 3.650 1.00 0.00 C ATOM 756 SG CYS A 48 -12.642 0.194 4.550 1.00 0.00 S ATOM 0 H CYS A 48 -15.681 -2.211 2.721 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.241 -2.106 5.205 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.551 -1.258 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.607 0.107 3.164 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.927 0.232 5.818 1.00 0.00 H new ATOM 761 N LYS A 49 -15.579 -0.644 6.675 1.00 0.00 N ATOM 762 CA LYS A 49 -16.398 0.148 7.586 1.00 0.00 C ATOM 763 C LYS A 49 -15.968 1.611 7.572 1.00 0.00 C ATOM 764 O LYS A 49 -16.307 2.376 8.473 1.00 0.00 O ATOM 765 CB LYS A 49 -16.301 -0.410 9.008 1.00 0.00 C ATOM 766 CG LYS A 49 -17.599 -0.311 9.790 1.00 0.00 C ATOM 767 CD LYS A 49 -17.668 0.977 10.594 1.00 0.00 C ATOM 768 CE LYS A 49 -18.797 0.937 11.612 1.00 0.00 C ATOM 769 NZ LYS A 49 -19.166 2.301 12.085 1.00 0.00 N ATOM 0 H LYS A 49 -14.835 -1.173 7.129 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.433 0.089 7.249 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -15.995 -1.455 8.959 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.520 0.126 9.547 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -18.444 -0.358 9.103 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -17.687 -1.165 10.461 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -16.720 1.139 11.107 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -17.814 1.821 9.920 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -19.670 0.458 11.168 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -18.497 0.326 12.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -19.939 2.231 12.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.340 2.749 12.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -19.477 2.877 11.276 1.00 0.00 H new ATOM 783 N ASN A 50 -15.220 1.993 6.542 1.00 0.00 N ATOM 784 CA ASN A 50 -14.744 3.366 6.410 1.00 0.00 C ATOM 785 C ASN A 50 -15.196 3.973 5.086 1.00 0.00 C ATOM 786 O ASN A 50 -15.812 5.039 5.057 1.00 0.00 O ATOM 787 CB ASN A 50 -13.218 3.410 6.511 1.00 0.00 C ATOM 788 CG ASN A 50 -12.736 3.518 7.945 1.00 0.00 C ATOM 789 OD1 ASN A 50 -12.974 4.522 8.617 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.055 2.482 8.419 1.00 0.00 N ATOM 0 H ASN A 50 -14.930 1.372 5.787 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.172 3.953 7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.801 2.511 6.057 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.843 4.259 5.940 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.705 2.497 9.377 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.882 1.671 7.825 1.00 0.00 H new ATOM 797 N CYS A 51 -14.885 3.289 3.990 1.00 0.00 N ATOM 798 CA CYS A 51 -15.258 3.759 2.662 1.00 0.00 C ATOM 799 C CYS A 51 -16.407 2.931 2.094 1.00 0.00 C ATOM 800 O CYS A 51 -17.048 3.324 1.119 1.00 0.00 O ATOM 801 CB CYS A 51 -14.054 3.695 1.719 1.00 0.00 C ATOM 802 SG CYS A 51 -13.312 2.038 1.572 1.00 0.00 S ATOM 0 H CYS A 51 -14.375 2.406 3.996 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.588 4.794 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.363 4.032 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.293 4.392 2.070 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.047 1.575 2.757 1.00 0.00 H new ATOM 807 N LYS A 52 -16.663 1.783 2.712 1.00 0.00 N ATOM 808 CA LYS A 52 -17.735 0.899 2.271 1.00 0.00 C ATOM 809 C LYS A 52 -17.454 0.357 0.873 1.00 0.00 C ATOM 810 O LYS A 52 -18.292 0.455 -0.023 1.00 0.00 O ATOM 811 CB LYS A 52 -19.073 1.642 2.281 1.00 0.00 C ATOM 812 CG LYS A 52 -19.411 2.269 3.623 1.00 0.00 C ATOM 813 CD LYS A 52 -19.796 1.216 4.649 1.00 0.00 C ATOM 814 CE LYS A 52 -20.661 1.805 5.753 1.00 0.00 C ATOM 815 NZ LYS A 52 -20.560 1.020 7.015 1.00 0.00 N ATOM 0 H LYS A 52 -16.142 1.443 3.520 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.787 0.059 2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.051 2.422 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.866 0.948 2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.554 2.837 3.987 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -20.232 2.975 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -20.334 0.406 4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.895 0.783 5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -20.358 2.835 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.700 1.833 5.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -21.164 1.453 7.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.873 0.043 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -19.573 1.015 7.342 1.00 0.00 H new ATOM 829 N THR A 53 -16.268 -0.217 0.694 1.00 0.00 N ATOM 830 CA THR A 53 -15.876 -0.775 -0.594 1.00 0.00 C ATOM 831 C THR A 53 -15.999 -2.295 -0.595 1.00 0.00 C ATOM 832 O THR A 53 -15.641 -2.956 0.378 1.00 0.00 O ATOM 833 CB THR A 53 -14.430 -0.388 -0.958 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.206 -0.591 -2.357 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.432 -1.209 -0.155 1.00 0.00 C ATOM 0 H THR A 53 -15.563 -0.307 1.425 1.00 0.00 H new ATOM 0 HA THR A 53 -16.554 -0.358 -1.338 1.00 0.00 H new ATOM 0 HB THR A 53 -14.287 0.665 -0.717 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.285 -0.341 -2.581 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.418 -0.918 -0.429 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.586 -1.030 0.909 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.576 -2.268 -0.369 1.00 0.00 H new ATOM 843 N ASN A 54 -16.507 -2.842 -1.694 1.00 0.00 N ATOM 844 CA ASN A 54 -16.677 -4.285 -1.822 1.00 0.00 C ATOM 845 C ASN A 54 -15.465 -4.918 -2.499 1.00 0.00 C ATOM 846 O ASN A 54 -15.008 -4.447 -3.541 1.00 0.00 O ATOM 847 CB ASN A 54 -17.944 -4.602 -2.619 1.00 0.00 C ATOM 848 CG ASN A 54 -19.207 -4.380 -1.809 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.975 -5.312 -1.568 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.428 -3.141 -1.386 1.00 0.00 N ATOM 0 H ASN A 54 -16.808 -2.308 -2.509 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.772 -4.704 -0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.974 -3.978 -3.512 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.909 -5.638 -2.955 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.262 -2.930 -0.838 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.764 -2.400 -1.610 1.00 0.00 H new ATOM 857 N ILE A 55 -14.951 -5.987 -1.901 1.00 0.00 N ATOM 858 CA ILE A 55 -13.794 -6.685 -2.447 1.00 0.00 C ATOM 859 C ILE A 55 -13.777 -8.146 -2.011 1.00 0.00 C ATOM 860 O ILE A 55 -14.126 -8.470 -0.875 1.00 0.00 O ATOM 861 CB ILE A 55 -12.477 -6.016 -2.013 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.367 -5.998 -0.487 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.390 -4.604 -2.572 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.005 -5.572 0.016 1.00 0.00 C ATOM 0 H ILE A 55 -15.318 -6.389 -1.038 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.878 -6.633 -3.533 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.644 -6.595 -2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.122 -5.322 -0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.592 -6.993 -0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.453 -4.145 -2.256 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.427 -4.641 -3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.227 -4.013 -2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.000 -5.582 1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.247 -6.261 -0.357 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.785 -4.565 -0.338 1.00 0.00 H new ATOM 876 N HIS A 56 -13.368 -9.025 -2.920 1.00 0.00 N ATOM 877 CA HIS A 56 -13.302 -10.452 -2.629 1.00 0.00 C ATOM 878 C HIS A 56 -12.262 -10.740 -1.550 1.00 0.00 C ATOM 879 O HIS A 56 -11.359 -9.938 -1.317 1.00 0.00 O ATOM 880 CB HIS A 56 -12.969 -11.239 -3.897 1.00 0.00 C ATOM 881 CG HIS A 56 -14.123 -11.364 -4.845 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.117 -10.823 -6.113 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.322 -11.974 -4.703 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.264 -11.094 -6.710 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.013 -11.792 -5.876 1.00 0.00 N ATOM 0 H HIS A 56 -13.077 -8.774 -3.865 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.278 -10.767 -2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.139 -10.752 -4.410 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.630 -12.236 -3.617 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.347 -10.296 -6.526 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.671 -12.505 -3.830 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.542 -10.795 -7.710 1.00 0.00 H new ATOM 893 N GLU A 57 -12.398 -11.889 -0.895 1.00 0.00 N ATOM 894 CA GLU A 57 -11.470 -12.280 0.160 1.00 0.00 C ATOM 895 C GLU A 57 -10.026 -12.195 -0.326 1.00 0.00 C ATOM 896 O GLU A 57 -9.089 -12.206 0.472 1.00 0.00 O ATOM 897 CB GLU A 57 -11.777 -13.701 0.638 1.00 0.00 C ATOM 898 CG GLU A 57 -11.058 -14.079 1.922 1.00 0.00 C ATOM 899 CD GLU A 57 -10.760 -15.563 2.008 1.00 0.00 C ATOM 900 OE1 GLU A 57 -11.684 -16.368 1.768 1.00 0.00 O ATOM 901 OE2 GLU A 57 -9.603 -15.920 2.316 1.00 0.00 O ATOM 0 H GLU A 57 -13.141 -12.564 -1.076 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.595 -11.589 0.994 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.852 -13.800 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.500 -14.407 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.125 -13.520 1.989 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.668 -13.785 2.776 1.00 0.00 H new ATOM 908 N HIS A 58 -9.855 -12.111 -1.642 1.00 0.00 N ATOM 909 CA HIS A 58 -8.526 -12.025 -2.236 1.00 0.00 C ATOM 910 C HIS A 58 -8.245 -10.611 -2.737 1.00 0.00 C ATOM 911 O HIS A 58 -7.091 -10.194 -2.835 1.00 0.00 O ATOM 912 CB HIS A 58 -8.393 -13.022 -3.387 1.00 0.00 C ATOM 913 CG HIS A 58 -9.565 -13.022 -4.319 1.00 0.00 C ATOM 914 ND1 HIS A 58 -9.922 -12.152 -5.293 1.00 0.00 N flip ATOM 915 CD2 HIS A 58 -10.536 -14.001 -4.307 1.00 0.00 C flip ATOM 916 CE1 HIS A 58 -11.089 -12.618 -5.847 1.00 0.00 C flip ATOM 917 NE2 HIS A 58 -11.438 -13.735 -5.235 1.00 0.00 N flip ATOM 0 H HIS A 58 -10.620 -12.101 -2.317 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.795 -12.271 -1.466 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.490 -12.793 -3.953 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.266 -14.024 -2.976 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -10.556 -14.852 -3.643 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.633 -12.147 -6.653 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -12.263 -14.297 -5.443 1.00 0.00 H new ATOM 925 N CYS A 59 -9.308 -9.879 -3.054 1.00 0.00 N ATOM 926 CA CYS A 59 -9.177 -8.513 -3.546 1.00 0.00 C ATOM 927 C CYS A 59 -8.824 -7.558 -2.410 1.00 0.00 C ATOM 928 O CYS A 59 -8.745 -6.346 -2.608 1.00 0.00 O ATOM 929 CB CYS A 59 -10.476 -8.065 -4.219 1.00 0.00 C ATOM 930 SG CYS A 59 -10.854 -8.948 -5.767 1.00 0.00 S ATOM 0 H CYS A 59 -10.270 -10.209 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.370 -8.492 -4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.302 -8.207 -3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.415 -6.997 -4.428 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.362 -10.150 -5.712 1.00 0.00 H new ATOM 935 N GLN A 60 -8.613 -8.113 -1.221 1.00 0.00 N ATOM 936 CA GLN A 60 -8.268 -7.310 -0.053 1.00 0.00 C ATOM 937 C GLN A 60 -6.756 -7.186 0.096 1.00 0.00 C ATOM 938 O GLN A 60 -6.242 -6.127 0.456 1.00 0.00 O ATOM 939 CB GLN A 60 -8.869 -7.926 1.211 1.00 0.00 C ATOM 940 CG GLN A 60 -7.989 -8.992 1.845 1.00 0.00 C ATOM 941 CD GLN A 60 -8.518 -9.464 3.185 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.665 -8.677 4.120 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.809 -10.756 3.285 1.00 0.00 N ATOM 0 H GLN A 60 -8.675 -9.115 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.683 -6.312 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -9.051 -7.136 1.940 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.837 -8.363 0.967 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.912 -9.843 1.169 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.982 -8.596 1.975 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.672 -11.373 2.485 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.170 -11.131 4.162 1.00 0.00 H new ATOM 952 N SER A 61 -6.047 -8.276 -0.184 1.00 0.00 N ATOM 953 CA SER A 61 -4.593 -8.291 -0.077 1.00 0.00 C ATOM 954 C SER A 61 -3.985 -7.076 -0.771 1.00 0.00 C ATOM 955 O SER A 61 -3.030 -6.477 -0.275 1.00 0.00 O ATOM 956 CB SER A 61 -4.029 -9.576 -0.687 1.00 0.00 C ATOM 957 OG SER A 61 -4.415 -10.711 0.069 1.00 0.00 O ATOM 0 H SER A 61 -6.457 -9.160 -0.487 1.00 0.00 H new ATOM 0 HA SER A 61 -4.331 -8.253 0.980 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.382 -9.681 -1.713 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.941 -9.516 -0.729 1.00 0.00 H new ATOM 0 HG SER A 61 -4.044 -11.519 -0.342 1.00 0.00 H new ATOM 963 N TYR A 62 -4.545 -6.717 -1.921 1.00 0.00 N ATOM 964 CA TYR A 62 -4.057 -5.575 -2.685 1.00 0.00 C ATOM 965 C TYR A 62 -4.400 -4.264 -1.984 1.00 0.00 C ATOM 966 O TYR A 62 -3.660 -3.284 -2.078 1.00 0.00 O ATOM 967 CB TYR A 62 -4.654 -5.584 -4.093 1.00 0.00 C ATOM 968 CG TYR A 62 -4.867 -6.973 -4.651 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.807 -7.862 -4.779 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.129 -7.397 -5.050 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.998 -9.132 -5.289 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.329 -8.665 -5.560 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.260 -9.529 -5.678 1.00 0.00 C ATOM 974 OH TYR A 62 -5.454 -10.793 -6.185 1.00 0.00 O ATOM 0 H TYR A 62 -5.337 -7.200 -2.344 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.972 -5.655 -2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.608 -5.057 -4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.995 -5.030 -4.762 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.817 -7.555 -4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.968 -6.723 -4.960 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.163 -9.810 -5.382 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.317 -8.978 -5.865 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.400 -10.914 -6.410 1.00 0.00 H new ATOM 984 N VAL A 63 -5.527 -4.254 -1.279 1.00 0.00 N ATOM 985 CA VAL A 63 -5.969 -3.065 -0.560 1.00 0.00 C ATOM 986 C VAL A 63 -5.921 -3.286 0.948 1.00 0.00 C ATOM 987 O VAL A 63 -6.760 -2.771 1.687 1.00 0.00 O ATOM 988 CB VAL A 63 -7.400 -2.664 -0.964 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.495 -2.470 -2.470 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.400 -3.707 -0.488 1.00 0.00 C ATOM 0 H VAL A 63 -6.151 -5.056 -1.191 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.285 -2.260 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.643 -1.716 -0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.513 -2.187 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.807 -1.683 -2.780 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.233 -3.400 -2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.406 -3.407 -0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.162 -4.671 -0.938 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.349 -3.791 0.598 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.934 -4.055 1.397 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.778 -4.344 2.818 1.00 0.00 C ATOM 1002 C GLU A 64 -4.039 -3.212 3.525 1.00 0.00 C ATOM 1003 O GLU A 64 -4.354 -2.868 4.664 1.00 0.00 O ATOM 1004 CB GLU A 64 -4.024 -5.661 3.013 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.935 -6.867 3.170 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.196 -8.096 3.663 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -2.973 -8.188 3.423 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -4.839 -8.966 4.286 1.00 0.00 O ATOM 0 H GLU A 64 -4.231 -4.489 0.798 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.772 -4.435 3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.365 -5.823 2.160 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.389 -5.579 3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.736 -6.624 3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.405 -7.090 2.212 1.00 0.00 H new ATOM 1015 N MET A 65 -3.055 -2.638 2.841 1.00 0.00 N ATOM 1016 CA MET A 65 -2.271 -1.544 3.404 1.00 0.00 C ATOM 1017 C MET A 65 -2.452 -0.269 2.586 1.00 0.00 C ATOM 1018 O MET A 65 -1.550 0.564 2.512 1.00 0.00 O ATOM 1019 CB MET A 65 -0.790 -1.924 3.456 1.00 0.00 C ATOM 1020 CG MET A 65 -0.461 -2.937 4.541 1.00 0.00 C ATOM 1021 SD MET A 65 -0.052 -2.160 6.116 1.00 0.00 S ATOM 1022 CE MET A 65 -0.898 -3.248 7.260 1.00 0.00 C ATOM 0 H MET A 65 -2.781 -2.911 1.897 1.00 0.00 H new ATOM 0 HA MET A 65 -2.627 -1.359 4.417 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.493 -2.330 2.489 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.198 -1.024 3.619 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.312 -3.604 4.680 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.377 -3.553 4.216 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.739 -2.898 8.280 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.965 -3.249 7.039 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.505 -4.260 7.158 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.624 -0.124 1.975 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.921 1.049 1.163 1.00 0.00 C ATOM 1034 C GLN A 66 -4.718 2.076 1.961 1.00 0.00 C ATOM 1035 O GLN A 66 -5.835 1.803 2.401 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.699 0.644 -0.090 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.868 1.774 -1.094 1.00 0.00 C ATOM 1038 CD GLN A 66 -5.215 1.274 -2.482 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -4.591 0.344 -2.994 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -6.215 1.891 -3.101 1.00 0.00 N ATOM 0 H GLN A 66 -4.382 -0.804 2.027 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.976 1.502 0.865 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.185 -0.187 -0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.684 0.281 0.205 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.652 2.448 -0.748 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.946 2.354 -1.141 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -6.705 2.657 -2.640 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -6.493 1.598 -4.038 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.137 3.257 2.143 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.792 4.324 2.890 1.00 0.00 C ATOM 1051 C ARG A 67 -6.269 4.420 2.517 1.00 0.00 C ATOM 1052 O ARG A 67 -6.626 4.395 1.339 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.099 5.662 2.623 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.145 6.091 1.165 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.204 5.257 0.310 1.00 0.00 C ATOM 1056 NE ARG A 67 -2.924 5.893 -0.975 1.00 0.00 N ATOM 1057 CZ ARG A 67 -3.710 5.774 -2.040 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -4.817 5.049 -1.973 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -3.388 6.383 -3.174 1.00 0.00 N ATOM 0 H ARG A 67 -3.214 3.499 1.783 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.717 4.090 3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.568 6.433 3.235 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.058 5.592 2.940 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.163 5.994 0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.874 7.144 1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.269 5.099 0.848 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.644 4.274 0.140 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.080 6.459 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.068 4.580 -1.102 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.418 4.959 -2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.537 6.943 -3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.991 6.291 -3.991 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.123 4.530 3.529 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.561 4.629 3.309 1.00 0.00 C ATOM 1075 C CYS A 68 -9.018 6.085 3.348 1.00 0.00 C ATOM 1076 O CYS A 68 -9.109 6.689 4.417 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.316 3.818 4.363 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.110 3.703 4.069 1.00 0.00 S ATOM 0 H CYS A 68 -6.844 4.553 4.510 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.781 4.223 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.899 2.811 4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.147 4.268 5.341 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.503 2.479 4.260 1.00 0.00 H new