USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 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 31 CYS SG : rot 152:sc= -2.88! USER MOD Set 1.2: A 34 CYS SG : rot 170:sc= -2.8 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -0.0245 K(o=-9,f=-12) USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.84 X(o=-9,f=-8.8) USER MOD Set 1.5: A 59 CYS SG : rot -160:sc= -1.46 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -4.93! C(o=-6.5!,f=-6.9!) USER MOD Set 2.2: A 48 CYS SG : rot 157:sc= 0.893 USER MOD Set 2.3: A 51 CYS SG : rot -54:sc= -0.459 USER MOD Set 2.4: A 68 CYS SG : rot 140:sc= -1.95 USER MOD Set 3.1: A 16 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00621) USER MOD Set 3.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.18 X(o=-1.2,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -1.04 K(o=-1,f=-5.1!) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 133:sc= -0.223 (180deg=-0.431) USER MOD Single : A 49 LYS NZ :NH3+ 142:sc= 0.0784 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0353 K(o=-0.035,f=-0.8) USER MOD Single : A 52 LYS NZ :NH3+ -157:sc= -0.0933 (180deg=-0.555) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 54 ASN : amide:sc= -3.51! C(o=-3.5!,f=-3.7!) USER MOD Single : A 60 GLN : amide:sc= -0.56 X(o=-0.56,f=-0.18) USER MOD Single : A 61 SER OG : rot -26:sc= 0.125 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= -0.0817 X(o=-0.082,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -2.619 3.572 7.508 1.00 0.00 N ATOM 193 CA LYS A 16 -4.057 3.469 7.724 1.00 0.00 C ATOM 194 C LYS A 16 -4.682 2.469 6.756 1.00 0.00 C ATOM 195 O LYS A 16 -5.315 2.838 5.767 1.00 0.00 O ATOM 196 CB LYS A 16 -4.718 4.839 7.556 1.00 0.00 C ATOM 197 CG LYS A 16 -6.196 4.848 7.909 1.00 0.00 C ATOM 198 CD LYS A 16 -6.423 5.297 9.343 1.00 0.00 C ATOM 199 CE LYS A 16 -6.464 4.114 10.297 1.00 0.00 C ATOM 200 NZ LYS A 16 -7.763 3.390 10.230 1.00 0.00 N ATOM 0 HA LYS A 16 -4.222 3.115 8.742 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.199 5.563 8.184 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.597 5.167 6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.729 5.513 7.230 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.611 3.850 7.769 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.627 5.980 9.642 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.359 5.851 9.408 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.653 3.427 10.058 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.295 4.463 11.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.931 2.895 11.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.531 4.070 10.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.735 2.698 9.454 1.00 0.00 H new ATOM 214 N PRO A 17 -4.502 1.172 7.047 1.00 0.00 N ATOM 215 CA PRO A 17 -5.043 0.092 6.215 1.00 0.00 C ATOM 216 C PRO A 17 -6.562 0.001 6.299 1.00 0.00 C ATOM 217 O PRO A 17 -7.165 0.412 7.291 1.00 0.00 O ATOM 218 CB PRO A 17 -4.398 -1.166 6.804 1.00 0.00 C ATOM 219 CG PRO A 17 -4.090 -0.808 8.217 1.00 0.00 C ATOM 220 CD PRO A 17 -3.758 0.659 8.209 1.00 0.00 C ATOM 0 HA PRO A 17 -4.826 0.244 5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.074 -2.020 6.750 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.495 -1.440 6.259 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.942 -1.012 8.866 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.253 -1.396 8.595 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.070 1.146 9.133 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.686 0.828 8.106 1.00 0.00 H new ATOM 228 N HIS A 18 -7.177 -0.540 5.252 1.00 0.00 N ATOM 229 CA HIS A 18 -8.628 -0.685 5.208 1.00 0.00 C ATOM 230 C HIS A 18 -9.097 -1.749 6.196 1.00 0.00 C ATOM 231 O HIS A 18 -8.433 -2.767 6.391 1.00 0.00 O ATOM 232 CB HIS A 18 -9.083 -1.049 3.795 1.00 0.00 C ATOM 233 CG HIS A 18 -8.875 0.049 2.797 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.834 0.998 2.513 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.810 0.346 2.017 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.368 1.831 1.600 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.142 1.458 1.282 1.00 0.00 N ATOM 0 H HIS A 18 -6.693 -0.885 4.423 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.073 0.269 5.490 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.542 -1.936 3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.141 -1.311 3.819 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.874 -0.191 1.979 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.900 2.674 1.184 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.539 1.920 0.601 1.00 0.00 H new ATOM 245 N LYS A 19 -10.245 -1.506 6.819 1.00 0.00 N ATOM 246 CA LYS A 19 -10.805 -2.442 7.786 1.00 0.00 C ATOM 247 C LYS A 19 -12.139 -2.997 7.298 1.00 0.00 C ATOM 248 O LYS A 19 -13.194 -2.411 7.544 1.00 0.00 O ATOM 249 CB LYS A 19 -10.991 -1.757 9.142 1.00 0.00 C ATOM 250 CG LYS A 19 -9.712 -1.659 9.955 1.00 0.00 C ATOM 251 CD LYS A 19 -8.862 -0.477 9.520 1.00 0.00 C ATOM 252 CE LYS A 19 -7.444 -0.582 10.058 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.334 -0.044 11.442 1.00 0.00 N ATOM 0 H LYS A 19 -10.806 -0.667 6.671 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.106 -3.271 7.897 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.387 -0.754 8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.736 -2.306 9.718 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.959 -1.561 11.012 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.139 -2.580 9.845 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.836 -0.427 8.431 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.318 0.449 9.871 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.128 -1.625 10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.765 -0.037 9.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.352 -0.134 11.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.611 0.958 11.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.962 -0.580 12.074 1.00 0.00 H new ATOM 267 N PHE A 20 -12.086 -4.131 6.607 1.00 0.00 N ATOM 268 CA PHE A 20 -13.291 -4.765 6.085 1.00 0.00 C ATOM 269 C PHE A 20 -13.796 -5.842 7.040 1.00 0.00 C ATOM 270 O PHE A 20 -13.068 -6.298 7.922 1.00 0.00 O ATOM 271 CB PHE A 20 -13.016 -5.376 4.709 1.00 0.00 C ATOM 272 CG PHE A 20 -12.028 -4.593 3.892 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.446 -3.527 3.111 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.683 -4.923 3.904 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.540 -2.804 2.358 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.772 -4.203 3.154 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.201 -3.144 2.379 1.00 0.00 C ATOM 0 H PHE A 20 -11.222 -4.630 6.396 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.061 -4.000 5.988 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.643 -6.392 4.839 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.954 -5.449 4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.492 -3.258 3.091 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.342 -5.752 4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.878 -1.975 1.754 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.725 -4.469 3.174 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.491 -2.582 1.790 1.00 0.00 H new ATOM 287 N LYS A 21 -15.049 -6.245 6.858 1.00 0.00 N ATOM 288 CA LYS A 21 -15.654 -7.268 7.702 1.00 0.00 C ATOM 289 C LYS A 21 -16.667 -8.094 6.915 1.00 0.00 C ATOM 290 O LYS A 21 -17.108 -7.691 5.838 1.00 0.00 O ATOM 291 CB LYS A 21 -16.336 -6.624 8.912 1.00 0.00 C ATOM 292 CG LYS A 21 -15.422 -6.473 10.115 1.00 0.00 C ATOM 293 CD LYS A 21 -15.946 -5.427 11.085 1.00 0.00 C ATOM 294 CE LYS A 21 -15.232 -5.502 12.426 1.00 0.00 C ATOM 295 NZ LYS A 21 -15.919 -4.689 13.467 1.00 0.00 N ATOM 0 H LYS A 21 -15.665 -5.878 6.133 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.862 -7.931 8.049 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.712 -5.642 8.626 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.199 -7.226 9.195 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.330 -7.431 10.626 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.423 -6.193 9.781 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.814 -4.434 10.656 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.016 -5.571 11.233 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.180 -6.541 12.752 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.206 -5.153 12.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.401 -4.767 14.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.946 -3.693 13.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.890 -5.038 13.595 1.00 0.00 H new ATOM 309 N ASP A 22 -17.032 -9.249 7.459 1.00 0.00 N ATOM 310 CA ASP A 22 -17.995 -10.130 6.808 1.00 0.00 C ATOM 311 C ASP A 22 -19.316 -9.406 6.564 1.00 0.00 C ATOM 312 O ASP A 22 -19.956 -8.927 7.501 1.00 0.00 O ATOM 313 CB ASP A 22 -18.234 -11.378 7.660 1.00 0.00 C ATOM 314 CG ASP A 22 -19.641 -11.921 7.511 1.00 0.00 C ATOM 315 OD1 ASP A 22 -20.044 -12.217 6.367 1.00 0.00 O ATOM 316 OD2 ASP A 22 -20.340 -12.049 8.538 1.00 0.00 O ATOM 0 H ASP A 22 -16.676 -9.598 8.349 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.582 -10.430 5.845 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.518 -12.150 7.377 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -18.049 -11.140 8.707 1.00 0.00 H new ATOM 321 N HIS A 23 -19.718 -9.329 5.300 1.00 0.00 N ATOM 322 CA HIS A 23 -20.962 -8.662 4.932 1.00 0.00 C ATOM 323 C HIS A 23 -21.679 -9.425 3.822 1.00 0.00 C ATOM 324 O HIS A 23 -21.061 -10.187 3.079 1.00 0.00 O ATOM 325 CB HIS A 23 -20.684 -7.227 4.484 1.00 0.00 C ATOM 326 CG HIS A 23 -21.905 -6.361 4.455 1.00 0.00 C ATOM 327 ND1 HIS A 23 -22.245 -5.504 5.479 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.869 -6.223 3.515 1.00 0.00 C ATOM 329 CE1 HIS A 23 -23.366 -4.876 5.172 1.00 0.00 C ATOM 330 NE2 HIS A 23 -23.766 -5.294 3.985 1.00 0.00 N ATOM 0 H HIS A 23 -19.201 -9.720 4.513 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.608 -8.641 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -19.949 -6.782 5.155 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.238 -7.246 3.489 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.923 -6.746 2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -23.870 -4.145 5.787 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -24.604 -4.979 3.497 1.00 0.00 H new ATOM 338 N PHE A 24 -22.987 -9.214 3.716 1.00 0.00 N ATOM 339 CA PHE A 24 -23.789 -9.883 2.698 1.00 0.00 C ATOM 340 C PHE A 24 -24.607 -8.872 1.899 1.00 0.00 C ATOM 341 O PHE A 24 -25.585 -8.315 2.398 1.00 0.00 O ATOM 342 CB PHE A 24 -24.719 -10.911 3.344 1.00 0.00 C ATOM 343 CG PHE A 24 -24.054 -12.230 3.622 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.763 -13.104 2.587 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.721 -12.594 4.916 1.00 0.00 C ATOM 346 CE1 PHE A 24 -23.152 -14.318 2.840 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.110 -13.806 5.175 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.824 -14.669 4.135 1.00 0.00 C ATOM 0 H PHE A 24 -23.514 -8.585 4.322 1.00 0.00 H new ATOM 0 HA PHE A 24 -23.110 -10.396 2.016 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.105 -10.504 4.278 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.576 -11.076 2.690 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -24.016 -12.834 1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.942 -11.922 5.733 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.931 -14.992 2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.856 -14.078 6.189 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.345 -15.616 4.334 1.00 0.00 H new ATOM 358 N PHE A 25 -24.198 -8.639 0.656 1.00 0.00 N ATOM 359 CA PHE A 25 -24.891 -7.694 -0.212 1.00 0.00 C ATOM 360 C PHE A 25 -26.002 -8.389 -0.995 1.00 0.00 C ATOM 361 O PHE A 25 -25.741 -9.117 -1.953 1.00 0.00 O ATOM 362 CB PHE A 25 -23.903 -7.039 -1.179 1.00 0.00 C ATOM 363 CG PHE A 25 -22.599 -6.660 -0.538 1.00 0.00 C ATOM 364 CD1 PHE A 25 -22.461 -5.448 0.119 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.511 -7.516 -0.593 1.00 0.00 C ATOM 366 CE1 PHE A 25 -21.262 -5.097 0.709 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.309 -7.170 -0.004 1.00 0.00 C ATOM 368 CZ PHE A 25 -20.185 -5.959 0.648 1.00 0.00 C ATOM 0 H PHE A 25 -23.391 -9.091 0.227 1.00 0.00 H new ATOM 0 HA PHE A 25 -25.340 -6.924 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.707 -7.723 -2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -24.362 -6.147 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -23.300 -4.770 0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -21.603 -8.464 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -21.167 -4.149 1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.468 -7.846 -0.054 1.00 0.00 H new ATOM 0 HZ PHE A 25 -19.247 -5.687 1.109 1.00 0.00 H new ATOM 378 N LYS A 26 -27.243 -8.159 -0.580 1.00 0.00 N ATOM 379 CA LYS A 26 -28.395 -8.761 -1.240 1.00 0.00 C ATOM 380 C LYS A 26 -28.284 -8.627 -2.756 1.00 0.00 C ATOM 381 O LYS A 26 -28.687 -9.522 -3.499 1.00 0.00 O ATOM 382 CB LYS A 26 -29.689 -8.104 -0.753 1.00 0.00 C ATOM 383 CG LYS A 26 -30.931 -8.602 -1.470 1.00 0.00 C ATOM 384 CD LYS A 26 -32.139 -8.620 -0.548 1.00 0.00 C ATOM 385 CE LYS A 26 -32.848 -7.275 -0.533 1.00 0.00 C ATOM 386 NZ LYS A 26 -32.370 -6.407 0.578 1.00 0.00 N ATOM 0 H LYS A 26 -27.477 -7.559 0.211 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.415 -9.821 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.799 -8.286 0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.611 -7.025 -0.886 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -31.137 -7.963 -2.329 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.752 -9.606 -1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -32.834 -9.395 -0.872 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.823 -8.877 0.463 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -32.686 -6.769 -1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -33.922 -7.432 -0.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -32.878 -5.500 0.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.548 -6.878 1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.350 -6.236 0.470 1.00 0.00 H new ATOM 400 N LYS A 27 -27.735 -7.505 -3.207 1.00 0.00 N ATOM 401 CA LYS A 27 -27.568 -7.254 -4.634 1.00 0.00 C ATOM 402 C LYS A 27 -26.127 -7.506 -5.066 1.00 0.00 C ATOM 403 O LYS A 27 -25.196 -7.460 -4.262 1.00 0.00 O ATOM 404 CB LYS A 27 -27.969 -5.816 -4.971 1.00 0.00 C ATOM 405 CG LYS A 27 -29.471 -5.610 -5.069 1.00 0.00 C ATOM 406 CD LYS A 27 -30.090 -5.362 -3.704 1.00 0.00 C ATOM 407 CE LYS A 27 -29.841 -3.938 -3.229 1.00 0.00 C ATOM 408 NZ LYS A 27 -29.728 -3.860 -1.746 1.00 0.00 N ATOM 0 H LYS A 27 -27.398 -6.754 -2.605 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.217 -7.942 -5.176 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.568 -5.148 -4.209 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -27.509 -5.532 -5.918 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -29.681 -4.764 -5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -29.931 -6.487 -5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -31.163 -5.549 -3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -29.675 -6.065 -2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -28.926 -3.558 -3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -30.655 -3.295 -3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -29.559 -2.874 -1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -30.611 -4.198 -1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -28.936 -4.453 -1.427 1.00 0.00 H new ATOM 422 N PRO A 28 -25.937 -7.777 -6.366 1.00 0.00 N ATOM 423 CA PRO A 28 -24.611 -8.039 -6.934 1.00 0.00 C ATOM 424 C PRO A 28 -23.737 -6.790 -6.965 1.00 0.00 C ATOM 425 O PRO A 28 -23.927 -5.908 -7.803 1.00 0.00 O ATOM 426 CB PRO A 28 -24.922 -8.511 -8.356 1.00 0.00 C ATOM 427 CG PRO A 28 -26.242 -7.900 -8.678 1.00 0.00 C ATOM 428 CD PRO A 28 -27.001 -7.848 -7.381 1.00 0.00 C ATOM 0 HA PRO A 28 -24.050 -8.763 -6.344 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.154 -8.186 -9.058 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.965 -9.599 -8.411 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.118 -6.902 -9.098 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.777 -8.494 -9.420 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.659 -6.980 -7.335 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.627 -8.730 -7.246 1.00 0.00 H new ATOM 436 N LYS A 29 -22.778 -6.722 -6.048 1.00 0.00 N ATOM 437 CA LYS A 29 -21.872 -5.582 -5.972 1.00 0.00 C ATOM 438 C LYS A 29 -20.637 -5.809 -6.838 1.00 0.00 C ATOM 439 O LYS A 29 -20.382 -6.924 -7.293 1.00 0.00 O ATOM 440 CB LYS A 29 -21.451 -5.335 -4.521 1.00 0.00 C ATOM 441 CG LYS A 29 -22.566 -4.784 -3.650 1.00 0.00 C ATOM 442 CD LYS A 29 -22.861 -3.329 -3.976 1.00 0.00 C ATOM 443 CE LYS A 29 -24.283 -2.949 -3.593 1.00 0.00 C ATOM 444 NZ LYS A 29 -25.239 -3.179 -4.711 1.00 0.00 N ATOM 0 H LYS A 29 -22.608 -7.443 -5.347 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.400 -4.705 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.094 -6.271 -4.091 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.613 -4.638 -4.508 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.468 -5.380 -3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.287 -4.873 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.157 -2.687 -3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.712 -3.156 -5.042 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -24.593 -3.531 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -24.312 -1.899 -3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -26.197 -2.908 -4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -24.958 -2.605 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -25.231 -4.185 -4.974 1.00 0.00 H new ATOM 458 N PHE A 30 -19.873 -4.744 -7.062 1.00 0.00 N ATOM 459 CA PHE A 30 -18.665 -4.828 -7.874 1.00 0.00 C ATOM 460 C PHE A 30 -17.434 -4.440 -7.059 1.00 0.00 C ATOM 461 O PHE A 30 -17.415 -3.402 -6.398 1.00 0.00 O ATOM 462 CB PHE A 30 -18.785 -3.920 -9.100 1.00 0.00 C ATOM 463 CG PHE A 30 -19.642 -4.496 -10.191 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.023 -4.494 -10.078 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.067 -5.039 -11.328 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.814 -5.025 -11.080 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.854 -5.570 -12.334 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.229 -5.562 -12.209 1.00 0.00 C ATOM 0 H PHE A 30 -20.069 -3.814 -6.693 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.550 -5.860 -8.204 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.199 -2.960 -8.792 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.789 -3.725 -9.496 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.486 -4.073 -9.198 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.992 -5.048 -11.430 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.889 -5.020 -10.979 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.394 -5.990 -13.216 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.846 -5.975 -12.993 1.00 0.00 H new ATOM 478 N CYS A 31 -16.408 -5.283 -7.111 1.00 0.00 N ATOM 479 CA CYS A 31 -15.174 -5.032 -6.378 1.00 0.00 C ATOM 480 C CYS A 31 -14.539 -3.715 -6.817 1.00 0.00 C ATOM 481 O CYS A 31 -14.698 -3.288 -7.960 1.00 0.00 O ATOM 482 CB CYS A 31 -14.187 -6.181 -6.590 1.00 0.00 C ATOM 483 SG CYS A 31 -14.472 -7.616 -5.504 1.00 0.00 S ATOM 0 H CYS A 31 -16.407 -6.147 -7.654 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.419 -4.963 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.244 -6.508 -7.628 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.175 -5.811 -6.427 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.052 -8.696 -6.093 1.00 0.00 H new ATOM 488 N ASP A 32 -13.820 -3.077 -5.900 1.00 0.00 N ATOM 489 CA ASP A 32 -13.160 -1.809 -6.191 1.00 0.00 C ATOM 490 C ASP A 32 -11.731 -2.039 -6.673 1.00 0.00 C ATOM 491 O ASP A 32 -11.047 -1.104 -7.089 1.00 0.00 O ATOM 492 CB ASP A 32 -13.156 -0.915 -4.950 1.00 0.00 C ATOM 493 CG ASP A 32 -13.162 0.560 -5.300 1.00 0.00 C ATOM 494 OD1 ASP A 32 -12.309 0.982 -6.109 1.00 0.00 O ATOM 495 OD2 ASP A 32 -14.020 1.293 -4.765 1.00 0.00 O ATOM 0 H ASP A 32 -13.679 -3.417 -4.949 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.716 -1.311 -6.985 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -14.028 -1.144 -4.338 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.276 -1.139 -4.347 1.00 0.00 H new ATOM 500 N VAL A 33 -11.286 -3.290 -6.614 1.00 0.00 N ATOM 501 CA VAL A 33 -9.938 -3.643 -7.044 1.00 0.00 C ATOM 502 C VAL A 33 -9.969 -4.469 -8.325 1.00 0.00 C ATOM 503 O VAL A 33 -9.441 -4.055 -9.357 1.00 0.00 O ATOM 504 CB VAL A 33 -9.190 -4.433 -5.954 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.728 -4.613 -6.334 1.00 0.00 C ATOM 506 CG2 VAL A 33 -9.319 -3.736 -4.608 1.00 0.00 C ATOM 0 H VAL A 33 -11.839 -4.076 -6.273 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.410 -2.708 -7.231 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.642 -5.421 -5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.215 -5.173 -5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.661 -5.159 -7.275 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.259 -3.636 -6.447 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.785 -4.308 -3.849 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.893 -2.735 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.372 -3.665 -4.334 1.00 0.00 H new ATOM 516 N CYS A 34 -10.592 -5.641 -8.252 1.00 0.00 N ATOM 517 CA CYS A 34 -10.693 -6.527 -9.405 1.00 0.00 C ATOM 518 C CYS A 34 -11.840 -6.104 -10.318 1.00 0.00 C ATOM 519 O CYS A 34 -11.814 -6.356 -11.522 1.00 0.00 O ATOM 520 CB CYS A 34 -10.897 -7.973 -8.947 1.00 0.00 C ATOM 521 SG CYS A 34 -12.601 -8.354 -8.427 1.00 0.00 S ATOM 0 H CYS A 34 -11.035 -5.999 -7.406 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.761 -6.459 -9.967 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.618 -8.643 -9.760 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.221 -8.179 -8.118 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.728 -9.637 -8.262 1.00 0.00 H new ATOM 526 N ALA A 35 -12.846 -5.459 -9.735 1.00 0.00 N ATOM 527 CA ALA A 35 -14.001 -4.999 -10.495 1.00 0.00 C ATOM 528 C ALA A 35 -14.790 -6.175 -11.060 1.00 0.00 C ATOM 529 O ALA A 35 -15.214 -6.153 -12.216 1.00 0.00 O ATOM 530 CB ALA A 35 -13.559 -4.070 -11.616 1.00 0.00 C ATOM 0 H ALA A 35 -12.884 -5.244 -8.739 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.655 -4.449 -9.818 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.432 -3.734 -12.176 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.045 -3.207 -11.192 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.883 -4.603 -12.284 1.00 0.00 H new ATOM 536 N ARG A 36 -14.984 -7.201 -10.238 1.00 0.00 N ATOM 537 CA ARG A 36 -15.721 -8.388 -10.657 1.00 0.00 C ATOM 538 C ARG A 36 -16.926 -8.627 -9.752 1.00 0.00 C ATOM 539 O ARG A 36 -16.790 -8.713 -8.532 1.00 0.00 O ATOM 540 CB ARG A 36 -14.806 -9.614 -10.642 1.00 0.00 C ATOM 541 CG ARG A 36 -13.633 -9.510 -11.603 1.00 0.00 C ATOM 542 CD ARG A 36 -14.052 -9.820 -13.031 1.00 0.00 C ATOM 543 NE ARG A 36 -13.083 -9.327 -14.006 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.390 -9.035 -15.264 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.634 -9.185 -15.699 1.00 0.00 N ATOM 546 NH2 ARG A 36 -12.453 -8.590 -16.091 1.00 0.00 N ATOM 0 H ARG A 36 -14.641 -7.235 -9.278 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.079 -8.223 -11.673 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.425 -9.760 -9.631 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.393 -10.498 -10.892 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.211 -8.506 -11.556 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.847 -10.200 -11.295 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.168 -10.897 -13.149 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.025 -9.371 -13.229 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.117 -9.200 -13.704 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.358 -9.526 -15.066 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.867 -8.960 -16.666 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.495 -8.472 -15.760 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.690 -8.366 -17.057 1.00 0.00 H new ATOM 560 N MET A 37 -18.103 -8.733 -10.359 1.00 0.00 N ATOM 561 CA MET A 37 -19.332 -8.963 -9.608 1.00 0.00 C ATOM 562 C MET A 37 -19.120 -10.024 -8.532 1.00 0.00 C ATOM 563 O MET A 37 -18.729 -11.153 -8.830 1.00 0.00 O ATOM 564 CB MET A 37 -20.458 -9.393 -10.550 1.00 0.00 C ATOM 565 CG MET A 37 -21.847 -9.213 -9.959 1.00 0.00 C ATOM 566 SD MET A 37 -23.082 -10.257 -10.756 1.00 0.00 S ATOM 567 CE MET A 37 -23.226 -9.454 -12.350 1.00 0.00 C ATOM 0 H MET A 37 -18.232 -8.663 -11.368 1.00 0.00 H new ATOM 0 HA MET A 37 -19.612 -8.028 -9.122 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.388 -8.818 -11.473 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.318 -10.441 -10.816 1.00 0.00 H new ATOM 0 HG2 MET A 37 -21.817 -9.442 -8.894 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.145 -8.169 -10.053 1.00 0.00 H new ATOM 0 HE1 MET A 37 -23.956 -9.985 -12.960 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.552 -8.423 -12.210 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.258 -9.464 -12.851 1.00 0.00 H new ATOM 577 N ILE A 38 -19.382 -9.654 -7.283 1.00 0.00 N ATOM 578 CA ILE A 38 -19.221 -10.574 -6.165 1.00 0.00 C ATOM 579 C ILE A 38 -20.466 -11.433 -5.976 1.00 0.00 C ATOM 580 O ILE A 38 -21.370 -11.077 -5.219 1.00 0.00 O ATOM 581 CB ILE A 38 -18.926 -9.821 -4.854 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.681 -8.946 -5.012 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.746 -10.805 -3.707 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.461 -7.995 -3.856 1.00 0.00 C ATOM 0 H ILE A 38 -19.707 -8.723 -7.020 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.373 -11.216 -6.404 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.774 -9.176 -4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.806 -9.588 -5.116 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.765 -8.371 -5.934 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.538 -10.258 -2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.657 -11.390 -3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.913 -11.473 -3.928 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.561 -7.406 -4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.319 -7.328 -3.765 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.344 -8.564 -2.934 1.00 0.00 H new ATOM 596 N VAL A 39 -20.507 -12.568 -6.667 1.00 0.00 N ATOM 597 CA VAL A 39 -21.641 -13.480 -6.573 1.00 0.00 C ATOM 598 C VAL A 39 -21.175 -14.913 -6.340 1.00 0.00 C ATOM 599 O VAL A 39 -21.984 -15.807 -6.089 1.00 0.00 O ATOM 600 CB VAL A 39 -22.505 -13.434 -7.847 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.662 -13.738 -9.076 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.670 -14.406 -7.736 1.00 0.00 C ATOM 0 H VAL A 39 -19.768 -12.878 -7.298 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.241 -13.153 -5.724 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.910 -12.428 -7.954 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.290 -13.701 -9.966 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.865 -12.999 -9.163 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.226 -14.732 -8.981 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.270 -14.360 -8.645 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.288 -15.418 -7.604 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.288 -14.137 -6.879 1.00 0.00 H new ATOM 612 N LEU A 40 -19.866 -15.125 -6.424 1.00 0.00 N ATOM 613 CA LEU A 40 -19.291 -16.450 -6.221 1.00 0.00 C ATOM 614 C LEU A 40 -20.113 -17.253 -5.218 1.00 0.00 C ATOM 615 O LEU A 40 -20.647 -18.312 -5.544 1.00 0.00 O ATOM 616 CB LEU A 40 -17.846 -16.332 -5.735 1.00 0.00 C ATOM 617 CG LEU A 40 -16.810 -15.954 -6.795 1.00 0.00 C ATOM 618 CD1 LEU A 40 -15.560 -15.387 -6.141 1.00 0.00 C ATOM 619 CD2 LEU A 40 -16.464 -17.160 -7.656 1.00 0.00 C ATOM 0 H LEU A 40 -19.183 -14.396 -6.631 1.00 0.00 H new ATOM 0 HA LEU A 40 -19.305 -16.975 -7.176 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.811 -15.587 -4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.553 -17.284 -5.293 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.239 -15.185 -7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.834 -15.124 -6.910 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -15.821 -14.497 -5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -15.128 -16.133 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -15.726 -16.873 -8.405 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -16.055 -17.951 -7.027 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.364 -17.522 -8.154 1.00 0.00 H new ATOM 631 N ASN A 41 -20.212 -16.739 -3.996 1.00 0.00 N ATOM 632 CA ASN A 41 -20.971 -17.407 -2.945 1.00 0.00 C ATOM 633 C ASN A 41 -21.819 -16.406 -2.166 1.00 0.00 C ATOM 634 O ASN A 41 -21.293 -15.568 -1.434 1.00 0.00 O ATOM 635 CB ASN A 41 -20.025 -18.141 -1.992 1.00 0.00 C ATOM 636 CG ASN A 41 -18.750 -17.362 -1.729 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.041 -16.978 -2.659 1.00 0.00 O ATOM 638 ND2 ASN A 41 -18.454 -17.124 -0.456 1.00 0.00 N ATOM 0 H ASN A 41 -19.776 -15.862 -3.709 1.00 0.00 H new ATOM 0 HA ASN A 41 -21.636 -18.131 -3.416 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -20.536 -18.325 -1.047 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.773 -19.114 -2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -17.610 -16.604 -0.217 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -19.071 -17.461 0.283 1.00 0.00 H new ATOM 645 N ASN A 42 -23.134 -16.500 -2.329 1.00 0.00 N ATOM 646 CA ASN A 42 -24.056 -15.603 -1.641 1.00 0.00 C ATOM 647 C ASN A 42 -23.456 -14.207 -1.504 1.00 0.00 C ATOM 648 O ASN A 42 -23.430 -13.635 -0.414 1.00 0.00 O ATOM 649 CB ASN A 42 -24.406 -16.159 -0.259 1.00 0.00 C ATOM 650 CG ASN A 42 -25.411 -17.291 -0.329 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.078 -18.409 -0.722 1.00 0.00 O ATOM 652 ND2 ASN A 42 -26.651 -17.006 0.053 1.00 0.00 N ATOM 0 H ASN A 42 -23.586 -17.188 -2.931 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.966 -15.531 -2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.497 -16.513 0.228 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -24.808 -15.358 0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -27.371 -17.728 0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -26.883 -16.065 0.372 1.00 0.00 H new ATOM 659 N LYS A 43 -22.974 -13.664 -2.617 1.00 0.00 N ATOM 660 CA LYS A 43 -22.376 -12.335 -2.623 1.00 0.00 C ATOM 661 C LYS A 43 -21.674 -12.048 -1.299 1.00 0.00 C ATOM 662 O LYS A 43 -21.829 -10.971 -0.723 1.00 0.00 O ATOM 663 CB LYS A 43 -23.445 -11.272 -2.886 1.00 0.00 C ATOM 664 CG LYS A 43 -24.073 -11.370 -4.266 1.00 0.00 C ATOM 665 CD LYS A 43 -25.526 -10.925 -4.250 1.00 0.00 C ATOM 666 CE LYS A 43 -26.343 -11.654 -5.306 1.00 0.00 C ATOM 667 NZ LYS A 43 -25.951 -11.252 -6.685 1.00 0.00 N ATOM 0 H LYS A 43 -22.986 -14.125 -3.527 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.635 -12.302 -3.422 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.228 -11.361 -2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.000 -10.284 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.510 -10.754 -4.967 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.010 -12.398 -4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.954 -11.111 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.581 -9.850 -4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.210 -12.730 -5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -27.402 -11.445 -5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -25.829 -12.101 -7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.693 -10.650 -7.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -25.056 -10.723 -6.651 1.00 0.00 H new ATOM 681 N PHE A 44 -20.900 -13.018 -0.823 1.00 0.00 N ATOM 682 CA PHE A 44 -20.174 -12.869 0.433 1.00 0.00 C ATOM 683 C PHE A 44 -18.771 -12.321 0.188 1.00 0.00 C ATOM 684 O PHE A 44 -17.940 -12.973 -0.442 1.00 0.00 O ATOM 685 CB PHE A 44 -20.090 -14.212 1.161 1.00 0.00 C ATOM 686 CG PHE A 44 -19.043 -14.246 2.237 1.00 0.00 C ATOM 687 CD1 PHE A 44 -17.727 -14.557 1.933 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.374 -13.967 3.553 1.00 0.00 C ATOM 689 CE1 PHE A 44 -16.762 -14.590 2.922 1.00 0.00 C ATOM 690 CE2 PHE A 44 -18.413 -13.998 4.546 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.105 -14.309 4.230 1.00 0.00 C ATOM 0 H PHE A 44 -20.759 -13.915 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.718 -12.160 1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.061 -14.438 1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.879 -14.997 0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.452 -14.776 0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.395 -13.722 3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -15.740 -14.835 2.672 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.685 -13.779 5.568 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.352 -14.332 5.004 1.00 0.00 H new ATOM 701 N GLY A 45 -18.515 -11.118 0.693 1.00 0.00 N ATOM 702 CA GLY A 45 -17.213 -10.502 0.518 1.00 0.00 C ATOM 703 C GLY A 45 -16.750 -9.763 1.758 1.00 0.00 C ATOM 704 O GLY A 45 -16.848 -10.281 2.872 1.00 0.00 O ATOM 0 H GLY A 45 -19.186 -10.559 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.483 -11.270 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.253 -9.808 -0.321 1.00 0.00 H new ATOM 708 N LEU A 46 -16.243 -8.550 1.568 1.00 0.00 N ATOM 709 CA LEU A 46 -15.761 -7.739 2.680 1.00 0.00 C ATOM 710 C LEU A 46 -16.157 -6.277 2.500 1.00 0.00 C ATOM 711 O LEU A 46 -15.989 -5.706 1.422 1.00 0.00 O ATOM 712 CB LEU A 46 -14.241 -7.856 2.802 1.00 0.00 C ATOM 713 CG LEU A 46 -13.677 -9.277 2.833 1.00 0.00 C ATOM 714 CD1 LEU A 46 -12.243 -9.293 2.327 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.755 -9.851 4.240 1.00 0.00 C ATOM 0 H LEU A 46 -16.155 -8.106 0.654 1.00 0.00 H new ATOM 0 HA LEU A 46 -16.222 -8.111 3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.788 -7.325 1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.929 -7.343 3.712 1.00 0.00 H new ATOM 0 HG LEU A 46 -14.280 -9.901 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.858 -10.312 2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.215 -8.924 1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.627 -8.654 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.349 -10.863 4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.177 -9.226 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.795 -9.876 4.566 1.00 0.00 H new ATOM 727 N ARG A 47 -16.682 -5.676 3.563 1.00 0.00 N ATOM 728 CA ARG A 47 -17.101 -4.280 3.522 1.00 0.00 C ATOM 729 C ARG A 47 -16.304 -3.444 4.518 1.00 0.00 C ATOM 730 O ARG A 47 -16.246 -3.763 5.706 1.00 0.00 O ATOM 731 CB ARG A 47 -18.597 -4.165 3.824 1.00 0.00 C ATOM 732 CG ARG A 47 -19.097 -2.731 3.888 1.00 0.00 C ATOM 733 CD ARG A 47 -20.612 -2.674 4.004 1.00 0.00 C ATOM 734 NE ARG A 47 -21.068 -1.423 4.602 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.223 -0.841 4.298 1.00 0.00 C ATOM 736 NH1 ARG A 47 -23.034 -1.396 3.408 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.569 0.298 4.885 1.00 0.00 N ATOM 0 H ARG A 47 -16.827 -6.134 4.463 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.910 -3.899 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.156 -4.702 3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.806 -4.656 4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.646 -2.225 4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.779 -2.193 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.056 -2.786 3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.961 -3.512 4.607 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.467 -0.971 5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.772 -2.272 2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.920 -0.947 3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -21.948 0.728 5.571 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.456 0.744 4.651 1.00 0.00 H new ATOM 751 N CYS A 48 -15.691 -2.372 4.027 1.00 0.00 N ATOM 752 CA CYS A 48 -14.897 -1.490 4.873 1.00 0.00 C ATOM 753 C CYS A 48 -15.796 -0.583 5.709 1.00 0.00 C ATOM 754 O CYS A 48 -16.672 0.101 5.179 1.00 0.00 O ATOM 755 CB CYS A 48 -13.953 -0.642 4.017 1.00 0.00 C ATOM 756 SG CYS A 48 -12.580 0.111 4.949 1.00 0.00 S ATOM 0 H CYS A 48 -15.729 -2.093 3.047 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.307 -2.110 5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.541 -1.265 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.528 0.149 3.535 1.00 0.00 H new ATOM 0 HG CYS A 48 -11.603 0.385 4.137 1.00 0.00 H new ATOM 761 N LYS A 49 -15.572 -0.582 7.018 1.00 0.00 N ATOM 762 CA LYS A 49 -16.359 0.241 7.929 1.00 0.00 C ATOM 763 C LYS A 49 -15.855 1.681 7.934 1.00 0.00 C ATOM 764 O LYS A 49 -16.168 2.455 8.838 1.00 0.00 O ATOM 765 CB LYS A 49 -16.304 -0.335 9.346 1.00 0.00 C ATOM 766 CG LYS A 49 -16.679 -1.804 9.420 1.00 0.00 C ATOM 767 CD LYS A 49 -18.186 -1.993 9.473 1.00 0.00 C ATOM 768 CE LYS A 49 -18.774 -2.172 8.082 1.00 0.00 C ATOM 769 NZ LYS A 49 -18.834 -3.607 7.685 1.00 0.00 N ATOM 0 H LYS A 49 -14.851 -1.142 7.473 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.392 0.237 7.582 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -15.297 -0.205 9.743 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.976 0.236 9.987 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -16.276 -2.327 8.553 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -16.224 -2.253 10.303 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -18.423 -2.864 10.084 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.645 -1.130 9.955 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -19.777 -1.745 8.054 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -18.172 -1.620 7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -19.710 -3.784 7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.014 -3.837 7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.820 -4.204 8.537 1.00 0.00 H new ATOM 783 N ASN A 50 -15.074 2.034 6.918 1.00 0.00 N ATOM 784 CA ASN A 50 -14.529 3.381 6.806 1.00 0.00 C ATOM 785 C ASN A 50 -14.940 4.026 5.486 1.00 0.00 C ATOM 786 O ASN A 50 -15.323 5.196 5.446 1.00 0.00 O ATOM 787 CB ASN A 50 -13.003 3.347 6.916 1.00 0.00 C ATOM 788 CG ASN A 50 -12.531 3.123 8.339 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.128 3.628 9.290 1.00 0.00 O ATOM 790 ND2 ASN A 50 -11.454 2.361 8.492 1.00 0.00 N ATOM 0 H ASN A 50 -14.805 1.406 6.161 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.933 3.978 7.623 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.613 2.554 6.278 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.594 4.286 6.544 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.090 2.174 9.426 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.991 1.963 7.675 1.00 0.00 H new ATOM 797 N CYS A 51 -14.858 3.256 4.406 1.00 0.00 N ATOM 798 CA CYS A 51 -15.222 3.750 3.084 1.00 0.00 C ATOM 799 C CYS A 51 -16.396 2.961 2.512 1.00 0.00 C ATOM 800 O CYS A 51 -17.013 3.370 1.528 1.00 0.00 O ATOM 801 CB CYS A 51 -14.024 3.662 2.136 1.00 0.00 C ATOM 802 SG CYS A 51 -13.292 1.998 2.016 1.00 0.00 S ATOM 0 H CYS A 51 -14.542 2.286 4.421 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.522 4.793 3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.336 3.982 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.258 4.361 2.470 1.00 0.00 H new ATOM 0 HG CYS A 51 -12.987 1.571 3.205 1.00 0.00 H new ATOM 807 N LYS A 52 -16.699 1.828 3.135 1.00 0.00 N ATOM 808 CA LYS A 52 -17.799 0.980 2.690 1.00 0.00 C ATOM 809 C LYS A 52 -17.545 0.452 1.282 1.00 0.00 C ATOM 810 O LYS A 52 -18.380 0.606 0.389 1.00 0.00 O ATOM 811 CB LYS A 52 -19.116 1.760 2.724 1.00 0.00 C ATOM 812 CG LYS A 52 -19.504 2.239 4.112 1.00 0.00 C ATOM 813 CD LYS A 52 -18.730 3.485 4.509 1.00 0.00 C ATOM 814 CE LYS A 52 -19.376 4.188 5.693 1.00 0.00 C ATOM 815 NZ LYS A 52 -20.739 4.691 5.364 1.00 0.00 N ATOM 0 H LYS A 52 -16.198 1.475 3.950 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.868 0.131 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.035 2.621 2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.913 1.128 2.331 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.573 2.450 4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.316 1.447 4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -17.705 3.213 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.679 4.169 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.437 3.499 6.535 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -18.748 5.021 6.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -20.987 5.468 6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.754 5.037 4.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -21.429 3.920 5.470 1.00 0.00 H new ATOM 829 N THR A 53 -16.387 -0.172 1.089 1.00 0.00 N ATOM 830 CA THR A 53 -16.024 -0.724 -0.210 1.00 0.00 C ATOM 831 C THR A 53 -16.149 -2.243 -0.218 1.00 0.00 C ATOM 832 O THR A 53 -15.727 -2.914 0.723 1.00 0.00 O ATOM 833 CB THR A 53 -14.585 -0.337 -0.602 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.319 -0.739 -1.950 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.577 -0.985 0.335 1.00 0.00 C ATOM 0 H THR A 53 -15.685 -0.308 1.816 1.00 0.00 H new ATOM 0 HA THR A 53 -16.718 -0.302 -0.937 1.00 0.00 H new ATOM 0 HB THR A 53 -14.488 0.746 -0.522 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.403 -0.488 -2.192 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.568 -0.698 0.039 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.764 -0.653 1.356 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.676 -2.069 0.282 1.00 0.00 H new ATOM 843 N ASN A 54 -16.732 -2.779 -1.285 1.00 0.00 N ATOM 844 CA ASN A 54 -16.913 -4.220 -1.414 1.00 0.00 C ATOM 845 C ASN A 54 -15.733 -4.853 -2.145 1.00 0.00 C ATOM 846 O ASN A 54 -15.329 -4.389 -3.212 1.00 0.00 O ATOM 847 CB ASN A 54 -18.213 -4.527 -2.161 1.00 0.00 C ATOM 848 CG ASN A 54 -18.622 -3.404 -3.095 1.00 0.00 C ATOM 849 OD1 ASN A 54 -17.800 -2.871 -3.840 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.899 -3.040 -3.059 1.00 0.00 N ATOM 0 H ASN A 54 -17.087 -2.237 -2.073 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.968 -4.645 -0.412 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -18.091 -5.446 -2.734 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -19.010 -4.704 -1.439 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.233 -2.291 -3.665 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.546 -3.510 -2.425 1.00 0.00 H new ATOM 857 N ILE A 55 -15.184 -5.914 -1.563 1.00 0.00 N ATOM 858 CA ILE A 55 -14.052 -6.611 -2.159 1.00 0.00 C ATOM 859 C ILE A 55 -14.033 -8.080 -1.749 1.00 0.00 C ATOM 860 O ILE A 55 -14.518 -8.443 -0.677 1.00 0.00 O ATOM 861 CB ILE A 55 -12.715 -5.960 -1.757 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.557 -5.966 -0.235 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.633 -4.541 -2.299 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.139 -5.713 0.226 1.00 0.00 C ATOM 0 H ILE A 55 -15.505 -6.309 -0.679 1.00 0.00 H new ATOM 0 HA ILE A 55 -14.171 -6.540 -3.240 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.900 -6.540 -2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.211 -5.206 0.193 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.890 -6.928 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.683 -4.094 -2.007 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.705 -4.562 -3.386 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.453 -3.948 -1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.102 -5.731 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.483 -6.487 -0.173 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.809 -4.738 -0.132 1.00 0.00 H new ATOM 876 N HIS A 56 -13.467 -8.922 -2.608 1.00 0.00 N ATOM 877 CA HIS A 56 -13.382 -10.352 -2.335 1.00 0.00 C ATOM 878 C HIS A 56 -12.435 -10.627 -1.170 1.00 0.00 C ATOM 879 O HIS A 56 -11.616 -9.781 -0.812 1.00 0.00 O ATOM 880 CB HIS A 56 -12.910 -11.104 -3.579 1.00 0.00 C ATOM 881 CG HIS A 56 -13.984 -11.297 -4.605 1.00 0.00 C ATOM 882 ND1 HIS A 56 -13.869 -10.857 -5.907 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.198 -11.888 -4.516 1.00 0.00 C ATOM 884 CE1 HIS A 56 -14.967 -11.168 -6.573 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.789 -11.795 -5.752 1.00 0.00 N ATOM 0 H HIS A 56 -13.060 -8.638 -3.499 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.377 -10.704 -2.063 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.081 -10.559 -4.031 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.525 -12.079 -3.280 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.062 -10.368 -6.295 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.623 -12.348 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.159 -10.947 -7.612 1.00 0.00 H new ATOM 893 N GLU A 57 -12.554 -11.814 -0.585 1.00 0.00 N ATOM 894 CA GLU A 57 -11.709 -12.198 0.540 1.00 0.00 C ATOM 895 C GLU A 57 -10.234 -12.167 0.148 1.00 0.00 C ATOM 896 O GLU A 57 -9.352 -12.269 1.001 1.00 0.00 O ATOM 897 CB GLU A 57 -12.086 -13.596 1.036 1.00 0.00 C ATOM 898 CG GLU A 57 -11.869 -13.792 2.527 1.00 0.00 C ATOM 899 CD GLU A 57 -12.332 -15.152 3.010 1.00 0.00 C ATOM 900 OE1 GLU A 57 -13.557 -15.344 3.156 1.00 0.00 O ATOM 901 OE2 GLU A 57 -11.470 -16.025 3.242 1.00 0.00 O ATOM 0 H GLU A 57 -13.226 -12.526 -0.871 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.869 -11.479 1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -13.134 -13.785 0.802 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.499 -14.336 0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.810 -13.671 2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.404 -13.015 3.073 1.00 0.00 H new ATOM 908 N HIS A 58 -9.975 -12.024 -1.148 1.00 0.00 N ATOM 909 CA HIS A 58 -8.608 -11.979 -1.653 1.00 0.00 C ATOM 910 C HIS A 58 -8.262 -10.582 -2.160 1.00 0.00 C ATOM 911 O HIS A 58 -7.103 -10.167 -2.127 1.00 0.00 O ATOM 912 CB HIS A 58 -8.422 -13.001 -2.775 1.00 0.00 C ATOM 913 CG HIS A 58 -9.520 -12.979 -3.793 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.511 -13.936 -3.853 1.00 0.00 N ATOM 915 CD2 HIS A 58 -9.780 -12.106 -4.795 1.00 0.00 C ATOM 916 CE1 HIS A 58 -11.333 -13.654 -4.849 1.00 0.00 C ATOM 917 NE2 HIS A 58 -10.912 -12.548 -5.436 1.00 0.00 N ATOM 0 H HIS A 58 -10.693 -11.937 -1.867 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.935 -12.226 -0.832 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.471 -12.812 -3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.361 -13.999 -2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -9.205 -11.226 -5.044 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -12.201 -14.230 -5.134 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -11.355 -12.096 -6.235 1.00 0.00 H new ATOM 925 N CYS A 59 -9.274 -9.860 -2.629 1.00 0.00 N ATOM 926 CA CYS A 59 -9.078 -8.511 -3.144 1.00 0.00 C ATOM 927 C CYS A 59 -8.719 -7.546 -2.018 1.00 0.00 C ATOM 928 O CYS A 59 -8.493 -6.359 -2.253 1.00 0.00 O ATOM 929 CB CYS A 59 -10.340 -8.028 -3.862 1.00 0.00 C ATOM 930 SG CYS A 59 -10.676 -8.886 -5.433 1.00 0.00 S ATOM 0 H CYS A 59 -10.239 -10.188 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.252 -8.537 -3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.195 -8.159 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.248 -6.959 -4.056 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.472 -8.161 -6.161 1.00 0.00 H new ATOM 935 N GLN A 60 -8.670 -8.064 -0.795 1.00 0.00 N ATOM 936 CA GLN A 60 -8.340 -7.248 0.368 1.00 0.00 C ATOM 937 C GLN A 60 -6.835 -7.021 0.463 1.00 0.00 C ATOM 938 O GLN A 60 -6.378 -5.897 0.669 1.00 0.00 O ATOM 939 CB GLN A 60 -8.849 -7.915 1.647 1.00 0.00 C ATOM 940 CG GLN A 60 -7.915 -8.986 2.187 1.00 0.00 C ATOM 941 CD GLN A 60 -8.507 -9.735 3.365 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.087 -9.549 4.508 1.00 0.00 O ATOM 943 NE2 GLN A 60 -9.488 -10.588 3.093 1.00 0.00 N ATOM 0 H GLN A 60 -8.855 -9.045 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.829 -6.281 0.253 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.994 -7.152 2.412 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.825 -8.360 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.681 -9.694 1.392 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.975 -8.524 2.490 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.805 -10.711 2.131 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.925 -11.120 3.846 1.00 0.00 H new ATOM 952 N SER A 61 -6.068 -8.097 0.312 1.00 0.00 N ATOM 953 CA SER A 61 -4.614 -8.015 0.386 1.00 0.00 C ATOM 954 C SER A 61 -4.062 -7.135 -0.731 1.00 0.00 C ATOM 955 O SER A 61 -2.868 -6.836 -0.769 1.00 0.00 O ATOM 956 CB SER A 61 -3.999 -9.414 0.299 1.00 0.00 C ATOM 957 OG SER A 61 -2.623 -9.387 0.638 1.00 0.00 O ATOM 0 H SER A 61 -6.429 -9.035 0.138 1.00 0.00 H new ATOM 0 HA SER A 61 -4.348 -7.567 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.529 -10.090 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.121 -9.806 -0.711 1.00 0.00 H new ATOM 0 HG SER A 61 -2.257 -8.498 0.448 1.00 0.00 H new ATOM 963 N TYR A 62 -4.940 -6.723 -1.640 1.00 0.00 N ATOM 964 CA TYR A 62 -4.541 -5.879 -2.760 1.00 0.00 C ATOM 965 C TYR A 62 -4.371 -4.429 -2.315 1.00 0.00 C ATOM 966 O TYR A 62 -3.426 -3.751 -2.720 1.00 0.00 O ATOM 967 CB TYR A 62 -5.577 -5.962 -3.882 1.00 0.00 C ATOM 968 CG TYR A 62 -4.973 -5.929 -5.267 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.861 -5.144 -5.544 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.515 -6.684 -6.301 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.306 -5.111 -6.808 1.00 0.00 C ATOM 972 CE2 TYR A 62 -4.966 -6.658 -7.568 1.00 0.00 C ATOM 973 CZ TYR A 62 -3.862 -5.869 -7.817 1.00 0.00 C ATOM 974 OH TYR A 62 -3.312 -5.840 -9.078 1.00 0.00 O ATOM 0 H TYR A 62 -5.932 -6.960 -1.623 1.00 0.00 H new ATOM 0 HA TYR A 62 -3.583 -6.241 -3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -6.152 -6.881 -3.767 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -6.278 -5.133 -3.780 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -3.423 -4.549 -4.757 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.380 -7.301 -6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.441 -4.495 -7.005 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -5.399 -7.252 -8.359 1.00 0.00 H new ATOM 0 HH TYR A 62 -3.822 -6.431 -9.671 1.00 0.00 H new ATOM 984 N VAL A 63 -5.292 -3.961 -1.480 1.00 0.00 N ATOM 985 CA VAL A 63 -5.244 -2.593 -0.978 1.00 0.00 C ATOM 986 C VAL A 63 -4.546 -2.528 0.376 1.00 0.00 C ATOM 987 O VAL A 63 -4.367 -1.450 0.941 1.00 0.00 O ATOM 988 CB VAL A 63 -6.657 -1.995 -0.844 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.341 -1.931 -2.201 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.486 -2.804 0.143 1.00 0.00 C ATOM 0 H VAL A 63 -6.081 -4.509 -1.137 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.677 -2.009 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.568 -0.978 -0.461 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.338 -1.506 -2.086 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.755 -1.306 -2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.421 -2.936 -2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.481 -2.368 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.569 -3.832 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.002 -2.792 1.120 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.155 -3.690 0.890 1.00 0.00 N ATOM 1001 CA GLU A 64 -3.476 -3.765 2.178 1.00 0.00 C ATOM 1002 C GLU A 64 -2.315 -2.777 2.239 1.00 0.00 C ATOM 1003 O GLU A 64 -1.988 -2.252 3.304 1.00 0.00 O ATOM 1004 CB GLU A 64 -2.965 -5.185 2.429 1.00 0.00 C ATOM 1005 CG GLU A 64 -1.724 -5.537 1.626 1.00 0.00 C ATOM 1006 CD GLU A 64 -0.441 -5.271 2.390 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -0.307 -5.781 3.522 1.00 0.00 O ATOM 1008 OE2 GLU A 64 0.429 -4.554 1.854 1.00 0.00 O ATOM 0 H GLU A 64 -4.297 -4.592 0.434 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.195 -3.503 2.954 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.745 -5.301 3.490 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.757 -5.895 2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -1.764 -6.589 1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -1.718 -4.960 0.701 1.00 0.00 H new ATOM 1015 N MET A 65 -1.695 -2.529 1.090 1.00 0.00 N ATOM 1016 CA MET A 65 -0.571 -1.604 1.012 1.00 0.00 C ATOM 1017 C MET A 65 -1.039 -0.211 0.602 1.00 0.00 C ATOM 1018 O MET A 65 -0.274 0.568 0.036 1.00 0.00 O ATOM 1019 CB MET A 65 0.472 -2.117 0.018 1.00 0.00 C ATOM 1020 CG MET A 65 1.839 -1.473 0.184 1.00 0.00 C ATOM 1021 SD MET A 65 2.991 -1.943 -1.121 1.00 0.00 S ATOM 1022 CE MET A 65 3.968 -3.187 -0.279 1.00 0.00 C ATOM 0 H MET A 65 -1.952 -2.956 0.200 1.00 0.00 H new ATOM 0 HA MET A 65 -0.118 -1.539 2.001 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.572 -3.196 0.133 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.115 -1.936 -0.996 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.727 -0.389 0.191 1.00 0.00 H new ATOM 0 HG3 MET A 65 2.255 -1.757 1.150 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.727 -3.575 -0.958 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.452 -2.742 0.590 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.320 -4.002 0.044 1.00 0.00 H new ATOM 1032 N GLN A 66 -2.300 0.093 0.891 1.00 0.00 N ATOM 1033 CA GLN A 66 -2.870 1.391 0.550 1.00 0.00 C ATOM 1034 C GLN A 66 -3.532 2.031 1.765 1.00 0.00 C ATOM 1035 O GLN A 66 -3.680 1.397 2.810 1.00 0.00 O ATOM 1036 CB GLN A 66 -3.889 1.243 -0.582 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.003 2.478 -1.462 1.00 0.00 C ATOM 1038 CD GLN A 66 -4.654 2.182 -2.799 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -5.697 2.744 -3.132 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -4.039 1.296 -3.574 1.00 0.00 N ATOM 0 H GLN A 66 -2.946 -0.542 1.360 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.059 2.039 0.217 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.611 0.390 -1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.866 1.021 -0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.583 3.239 -0.940 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.009 2.893 -1.630 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.176 0.854 -3.258 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.430 1.057 -4.485 1.00 0.00 H new ATOM 1049 N ARG A 67 -3.928 3.292 1.622 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.572 4.018 2.709 1.00 0.00 C ATOM 1051 C ARG A 67 -6.079 4.111 2.483 1.00 0.00 C ATOM 1052 O ARG A 67 -6.542 4.209 1.346 1.00 0.00 O ATOM 1053 CB ARG A 67 -3.978 5.422 2.837 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.322 6.337 1.673 1.00 0.00 C ATOM 1055 CD ARG A 67 -4.017 7.791 1.998 1.00 0.00 C ATOM 1056 NE ARG A 67 -4.021 8.632 0.804 1.00 0.00 N ATOM 1057 CZ ARG A 67 -3.079 8.585 -0.131 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -2.063 7.741 -0.011 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -3.153 9.382 -1.190 1.00 0.00 N ATOM 0 H ARG A 67 -3.814 3.831 0.764 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.393 3.470 3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.334 5.875 3.762 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.894 5.343 2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.757 6.034 0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.379 6.232 1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.754 8.166 2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.044 7.857 2.485 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.789 9.292 0.681 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.004 7.126 0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.341 7.707 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.934 10.031 -1.286 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.429 9.345 -1.908 1.00 0.00 H new ATOM 1073 N CYS A 68 -6.838 4.079 3.573 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.292 4.159 3.495 1.00 0.00 C ATOM 1075 C CYS A 68 -8.775 5.580 3.772 1.00 0.00 C ATOM 1076 O CYS A 68 -8.732 6.050 4.909 1.00 0.00 O ATOM 1077 CB CYS A 68 -8.931 3.188 4.490 1.00 0.00 C ATOM 1078 SG CYS A 68 -10.728 3.406 4.692 1.00 0.00 S ATOM 0 H CYS A 68 -6.470 3.998 4.521 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.592 3.883 2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.734 2.167 4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.450 3.310 5.460 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.300 2.241 4.771 1.00 0.00 H new