USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=19 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 : no HD1:sc= -3.09! K(o=-2.5!,f=-4) USER MOD Set 1.2: A 48 CYS SG : rot 145:sc= 0.958 USER MOD Set 1.3: A 51 CYS SG : rot -51:sc= 0.713 USER MOD Set 1.4: A 66 GLN :FLIP amide:sc= 0 F(o=-3.2,f=-2.5) USER MOD Set 1.5: A 68 CYS SG : rot 66:sc= -1.08 USER MOD Set 2.1: A 31 CYS SG : rot 151:sc= -2.15! USER MOD Set 2.2: A 34 CYS SG : rot 165:sc= -2.61 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -0.0268 K(o=-6.3,f=-9.4) USER MOD Set 2.4: A 59 CYS SG : rot -157:sc= -1.54 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.119) USER MOD Single : 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 HE2:sc= -0.0792 K(o=-0.079,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0136) USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= -0.359 (180deg=-1.53!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 162:sc= -0.0153 (180deg=-0.236) USER MOD Single : A 41 ASN : amide:sc= -1.24 K(o=-1.2,f=-6.7!) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 165:sc=-0.00157 (180deg=-0.0837) USER MOD Single : A 49 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.159) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=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 :FLIP amide:sc= -8.26! C(o=-10!,f=-8.3!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 60 GLN : amide:sc= -0.026 X(o=-0.026,f=-0.23) 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 ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.254 3.979 7.331 1.00 0.00 N ATOM 193 CA LYS A 16 -4.704 3.870 7.435 1.00 0.00 C ATOM 194 C LYS A 16 -5.216 2.659 6.661 1.00 0.00 C ATOM 195 O LYS A 16 -5.815 2.783 5.592 1.00 0.00 O ATOM 196 CB LYS A 16 -5.371 5.143 6.909 1.00 0.00 C ATOM 197 CG LYS A 16 -6.878 5.164 7.099 1.00 0.00 C ATOM 198 CD LYS A 16 -7.254 5.420 8.548 1.00 0.00 C ATOM 199 CE LYS A 16 -8.662 4.933 8.853 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.690 5.702 8.098 1.00 0.00 N ATOM 0 HA LYS A 16 -4.959 3.741 8.487 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.938 6.006 7.415 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.146 5.249 5.848 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.314 5.937 6.467 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.300 4.212 6.776 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.544 4.916 9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.183 6.487 8.760 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.743 3.875 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.854 5.023 9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.632 5.498 8.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.493 6.720 8.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.664 5.425 7.096 1.00 0.00 H new ATOM 214 N PRO A 17 -4.977 1.459 7.212 1.00 0.00 N ATOM 215 CA PRO A 17 -5.407 0.203 6.591 1.00 0.00 C ATOM 216 C PRO A 17 -6.921 0.027 6.627 1.00 0.00 C ATOM 217 O PRO A 17 -7.564 0.299 7.642 1.00 0.00 O ATOM 218 CB PRO A 17 -4.724 -0.867 7.445 1.00 0.00 C ATOM 219 CG PRO A 17 -4.515 -0.218 8.770 1.00 0.00 C ATOM 220 CD PRO A 17 -4.269 1.237 8.484 1.00 0.00 C ATOM 0 HA PRO A 17 -5.141 0.159 5.535 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.345 -1.758 7.534 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.778 -1.181 7.004 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.388 -0.348 9.410 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.668 -0.662 9.293 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.659 1.874 9.278 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.205 1.455 8.395 1.00 0.00 H new ATOM 228 N HIS A 18 -7.486 -0.429 5.514 1.00 0.00 N ATOM 229 CA HIS A 18 -8.926 -0.642 5.419 1.00 0.00 C ATOM 230 C HIS A 18 -9.397 -1.644 6.468 1.00 0.00 C ATOM 231 O HIS A 18 -8.677 -2.580 6.816 1.00 0.00 O ATOM 232 CB HIS A 18 -9.299 -1.136 4.021 1.00 0.00 C ATOM 233 CG HIS A 18 -9.020 -0.139 2.939 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.935 0.812 2.537 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.920 0.054 2.175 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.410 1.545 1.572 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.187 1.105 1.333 1.00 0.00 N ATOM 0 H HIS A 18 -6.969 -0.658 4.665 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.422 0.311 5.603 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.748 -2.053 3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.359 -1.390 4.005 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.002 -0.513 2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.897 2.364 1.065 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.546 1.484 0.636 1.00 0.00 H new ATOM 245 N LYS A 19 -10.611 -1.442 6.970 1.00 0.00 N ATOM 246 CA LYS A 19 -11.179 -2.327 7.980 1.00 0.00 C ATOM 247 C LYS A 19 -12.479 -2.953 7.484 1.00 0.00 C ATOM 248 O LYS A 19 -13.566 -2.430 7.733 1.00 0.00 O ATOM 249 CB LYS A 19 -11.433 -1.558 9.278 1.00 0.00 C ATOM 250 CG LYS A 19 -10.162 -1.138 9.995 1.00 0.00 C ATOM 251 CD LYS A 19 -9.706 -2.194 10.988 1.00 0.00 C ATOM 252 CE LYS A 19 -8.655 -3.112 10.382 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.555 -4.402 11.118 1.00 0.00 N ATOM 0 H LYS A 19 -11.221 -0.672 6.693 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.462 -3.125 8.173 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.024 -0.670 9.055 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.030 -2.178 9.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.373 -0.960 9.264 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.332 -0.196 10.517 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.299 -1.709 11.875 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.563 -2.784 11.312 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.902 -3.307 9.338 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.687 -2.612 10.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.828 -4.999 10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.295 -4.218 12.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.472 -4.892 11.087 1.00 0.00 H new ATOM 267 N PHE A 20 -12.361 -4.076 6.784 1.00 0.00 N ATOM 268 CA PHE A 20 -13.527 -4.773 6.254 1.00 0.00 C ATOM 269 C PHE A 20 -14.030 -5.821 7.243 1.00 0.00 C ATOM 270 O PHE A 20 -13.381 -6.102 8.251 1.00 0.00 O ATOM 271 CB PHE A 20 -13.188 -5.437 4.918 1.00 0.00 C ATOM 272 CG PHE A 20 -12.189 -4.667 4.102 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.607 -3.678 3.226 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.834 -4.932 4.211 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.691 -2.967 2.474 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.913 -4.224 3.462 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.342 -3.241 2.591 1.00 0.00 C ATOM 0 H PHE A 20 -11.469 -4.523 6.570 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.317 -4.039 6.096 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.797 -6.437 5.107 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.103 -5.557 4.338 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.660 -3.460 3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.493 -5.701 4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.029 -2.198 1.796 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.859 -4.439 3.558 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.624 -2.688 2.003 1.00 0.00 H new ATOM 287 N LYS A 21 -15.190 -6.396 6.947 1.00 0.00 N ATOM 288 CA LYS A 21 -15.782 -7.414 7.808 1.00 0.00 C ATOM 289 C LYS A 21 -16.643 -8.378 6.998 1.00 0.00 C ATOM 290 O LYS A 21 -17.247 -7.993 5.996 1.00 0.00 O ATOM 291 CB LYS A 21 -16.624 -6.758 8.904 1.00 0.00 C ATOM 292 CG LYS A 21 -17.675 -5.799 8.371 1.00 0.00 C ATOM 293 CD LYS A 21 -18.826 -5.634 9.349 1.00 0.00 C ATOM 294 CE LYS A 21 -20.066 -5.082 8.663 1.00 0.00 C ATOM 295 NZ LYS A 21 -21.027 -4.499 9.640 1.00 0.00 N ATOM 0 H LYS A 21 -15.740 -6.175 6.117 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.972 -7.979 8.270 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -17.116 -7.536 9.487 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.964 -6.219 9.584 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.219 -4.828 8.178 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -18.056 -6.168 7.418 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -19.059 -6.597 9.804 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -18.527 -4.964 10.155 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.773 -4.319 7.942 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -20.556 -5.878 8.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -21.858 -4.134 9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -21.327 -5.233 10.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -20.568 -3.722 10.157 1.00 0.00 H new ATOM 309 N ASP A 22 -16.697 -9.630 7.439 1.00 0.00 N ATOM 310 CA ASP A 22 -17.487 -10.647 6.756 1.00 0.00 C ATOM 311 C ASP A 22 -18.969 -10.287 6.774 1.00 0.00 C ATOM 312 O ASP A 22 -19.643 -10.438 7.794 1.00 0.00 O ATOM 313 CB ASP A 22 -17.274 -12.013 7.411 1.00 0.00 C ATOM 314 CG ASP A 22 -17.162 -11.921 8.920 1.00 0.00 C ATOM 315 OD1 ASP A 22 -16.147 -11.382 9.409 1.00 0.00 O ATOM 316 OD2 ASP A 22 -18.091 -12.387 9.612 1.00 0.00 O ATOM 0 H ASP A 22 -16.203 -9.965 8.266 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.155 -10.694 5.719 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -18.103 -12.671 7.151 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.368 -12.468 7.010 1.00 0.00 H new ATOM 321 N HIS A 23 -19.471 -9.809 5.640 1.00 0.00 N ATOM 322 CA HIS A 23 -20.874 -9.427 5.525 1.00 0.00 C ATOM 323 C HIS A 23 -21.439 -9.833 4.168 1.00 0.00 C ATOM 324 O HIS A 23 -20.702 -9.959 3.189 1.00 0.00 O ATOM 325 CB HIS A 23 -21.031 -7.919 5.726 1.00 0.00 C ATOM 326 CG HIS A 23 -22.419 -7.508 6.108 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.435 -7.340 5.191 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.959 -7.231 7.319 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.538 -6.977 5.819 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.276 -6.903 7.112 1.00 0.00 N ATOM 0 H HIS A 23 -18.927 -9.677 4.787 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.432 -9.950 6.301 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.337 -7.590 6.500 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.749 -7.407 4.806 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -23.348 -7.475 4.184 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.449 -7.262 8.270 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.492 -6.775 5.355 1.00 0.00 H new ATOM 338 N PHE A 24 -22.751 -10.039 4.115 1.00 0.00 N ATOM 339 CA PHE A 24 -23.414 -10.433 2.878 1.00 0.00 C ATOM 340 C PHE A 24 -24.092 -9.235 2.219 1.00 0.00 C ATOM 341 O PHE A 24 -24.859 -8.513 2.856 1.00 0.00 O ATOM 342 CB PHE A 24 -24.446 -11.528 3.154 1.00 0.00 C ATOM 343 CG PHE A 24 -23.836 -12.826 3.603 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.220 -12.926 4.840 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.880 -13.945 2.787 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.659 -14.119 5.256 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.320 -15.141 3.198 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.708 -15.227 4.433 1.00 0.00 C ATOM 0 H PHE A 24 -23.376 -9.939 4.915 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.656 -10.820 2.197 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.140 -11.178 3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.029 -11.703 2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.178 -12.062 5.487 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.357 -13.883 1.820 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.183 -14.184 6.223 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.361 -16.007 2.554 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.268 -16.159 4.755 1.00 0.00 H new ATOM 358 N PHE A 25 -23.802 -9.029 0.938 1.00 0.00 N ATOM 359 CA PHE A 25 -24.382 -7.919 0.192 1.00 0.00 C ATOM 360 C PHE A 25 -25.692 -8.334 -0.471 1.00 0.00 C ATOM 361 O PHE A 25 -25.702 -9.140 -1.402 1.00 0.00 O ATOM 362 CB PHE A 25 -23.396 -7.419 -0.867 1.00 0.00 C ATOM 363 CG PHE A 25 -21.998 -7.244 -0.349 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.114 -8.311 -0.325 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.566 -6.011 0.115 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.826 -8.153 0.150 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.279 -5.847 0.591 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.409 -6.919 0.610 1.00 0.00 C ATOM 0 H PHE A 25 -23.169 -9.617 0.396 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.591 -7.112 0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.381 -8.123 -1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.751 -6.467 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.436 -9.278 -0.682 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.243 -5.169 0.104 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.147 -8.993 0.162 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.954 -4.881 0.948 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.404 -6.793 0.984 1.00 0.00 H new ATOM 378 N LYS A 26 -26.796 -7.778 0.015 1.00 0.00 N ATOM 379 CA LYS A 26 -28.113 -8.088 -0.529 1.00 0.00 C ATOM 380 C LYS A 26 -28.102 -8.019 -2.053 1.00 0.00 C ATOM 381 O LYS A 26 -28.643 -8.895 -2.728 1.00 0.00 O ATOM 382 CB LYS A 26 -29.158 -7.119 0.028 1.00 0.00 C ATOM 383 CG LYS A 26 -30.568 -7.684 0.036 1.00 0.00 C ATOM 384 CD LYS A 26 -31.536 -6.760 0.755 1.00 0.00 C ATOM 385 CE LYS A 26 -32.980 -7.178 0.526 1.00 0.00 C ATOM 386 NZ LYS A 26 -33.263 -8.527 1.088 1.00 0.00 N ATOM 0 H LYS A 26 -26.805 -7.110 0.785 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.372 -9.104 -0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.880 -6.844 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.145 -6.204 -0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -30.905 -7.838 -0.989 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.567 -8.660 0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.320 -6.765 1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.392 -5.738 0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -33.647 -6.447 0.984 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -33.193 -7.178 -0.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -34.276 -8.740 0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.707 -9.240 0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -33.004 -8.545 2.095 1.00 0.00 H new ATOM 400 N LYS A 27 -27.480 -6.974 -2.589 1.00 0.00 N ATOM 401 CA LYS A 27 -27.396 -6.792 -4.033 1.00 0.00 C ATOM 402 C LYS A 27 -25.988 -7.091 -4.538 1.00 0.00 C ATOM 403 O LYS A 27 -25.001 -6.953 -3.815 1.00 0.00 O ATOM 404 CB LYS A 27 -27.792 -5.363 -4.412 1.00 0.00 C ATOM 405 CG LYS A 27 -26.780 -4.316 -3.978 1.00 0.00 C ATOM 406 CD LYS A 27 -25.731 -4.076 -5.051 1.00 0.00 C ATOM 407 CE LYS A 27 -26.219 -3.081 -6.094 1.00 0.00 C ATOM 408 NZ LYS A 27 -26.920 -3.757 -7.220 1.00 0.00 N ATOM 0 H LYS A 27 -27.027 -6.240 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.088 -7.491 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.921 -5.305 -5.493 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.758 -5.131 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -27.295 -3.381 -3.756 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.293 -4.639 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -24.816 -3.703 -4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -25.482 -5.020 -5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -26.893 -2.364 -5.625 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -25.371 -2.516 -6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -26.805 -3.195 -8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -26.514 -4.703 -7.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -27.932 -3.845 -6.996 1.00 0.00 H new ATOM 422 N PRO A 28 -25.890 -7.510 -5.808 1.00 0.00 N ATOM 423 CA PRO A 28 -24.607 -7.836 -6.438 1.00 0.00 C ATOM 424 C PRO A 28 -23.748 -6.598 -6.677 1.00 0.00 C ATOM 425 O PRO A 28 -23.980 -5.841 -7.620 1.00 0.00 O ATOM 426 CB PRO A 28 -25.016 -8.468 -7.770 1.00 0.00 C ATOM 427 CG PRO A 28 -26.361 -7.899 -8.062 1.00 0.00 C ATOM 428 CD PRO A 28 -27.024 -7.698 -6.728 1.00 0.00 C ATOM 0 HA PRO A 28 -23.999 -8.488 -5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.304 -8.225 -8.559 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.053 -9.555 -7.698 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.277 -6.956 -8.602 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.943 -8.575 -8.689 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.684 -6.831 -6.734 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.631 -8.559 -6.447 1.00 0.00 H new ATOM 436 N LYS A 29 -22.755 -6.398 -5.817 1.00 0.00 N ATOM 437 CA LYS A 29 -21.859 -5.253 -5.935 1.00 0.00 C ATOM 438 C LYS A 29 -20.628 -5.609 -6.763 1.00 0.00 C ATOM 439 O LYS A 29 -20.363 -6.782 -7.027 1.00 0.00 O ATOM 440 CB LYS A 29 -21.432 -4.769 -4.548 1.00 0.00 C ATOM 441 CG LYS A 29 -21.204 -3.270 -4.470 1.00 0.00 C ATOM 442 CD LYS A 29 -22.448 -2.541 -3.990 1.00 0.00 C ATOM 443 CE LYS A 29 -22.132 -1.112 -3.576 1.00 0.00 C ATOM 444 NZ LYS A 29 -21.825 -0.249 -4.750 1.00 0.00 N ATOM 0 H LYS A 29 -22.550 -7.014 -5.030 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.397 -4.452 -6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -22.196 -5.050 -3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.515 -5.283 -4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.375 -3.062 -3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.916 -2.893 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -23.196 -2.534 -4.783 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.883 -3.078 -3.147 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.980 -0.696 -3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.283 -1.111 -2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -21.615 0.717 -4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.001 -0.631 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -22.645 -0.229 -5.390 1.00 0.00 H new ATOM 458 N PHE A 30 -19.879 -4.589 -7.169 1.00 0.00 N ATOM 459 CA PHE A 30 -18.676 -4.794 -7.966 1.00 0.00 C ATOM 460 C PHE A 30 -17.428 -4.405 -7.178 1.00 0.00 C ATOM 461 O PHE A 30 -17.392 -3.360 -6.527 1.00 0.00 O ATOM 462 CB PHE A 30 -18.750 -3.979 -9.259 1.00 0.00 C ATOM 463 CG PHE A 30 -19.534 -4.654 -10.348 1.00 0.00 C ATOM 464 CD1 PHE A 30 -20.872 -4.966 -10.166 1.00 0.00 C ATOM 465 CD2 PHE A 30 -18.933 -4.976 -11.555 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.595 -5.588 -11.166 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.651 -5.598 -12.559 1.00 0.00 C ATOM 468 CZ PHE A 30 -20.984 -5.903 -12.365 1.00 0.00 C ATOM 0 H PHE A 30 -20.084 -3.612 -6.959 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.612 -5.853 -8.215 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.202 -3.011 -9.044 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.738 -3.786 -9.616 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.355 -4.720 -9.232 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.891 -4.738 -11.713 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.637 -5.828 -11.011 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.170 -5.845 -13.494 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.548 -6.387 -13.149 1.00 0.00 H new ATOM 478 N CYS A 31 -16.408 -5.253 -7.241 1.00 0.00 N ATOM 479 CA CYS A 31 -15.158 -5.001 -6.533 1.00 0.00 C ATOM 480 C CYS A 31 -14.491 -3.728 -7.045 1.00 0.00 C ATOM 481 O CYS A 31 -14.891 -3.173 -8.069 1.00 0.00 O ATOM 482 CB CYS A 31 -14.207 -6.189 -6.695 1.00 0.00 C ATOM 483 SG CYS A 31 -14.532 -7.563 -5.544 1.00 0.00 S ATOM 0 H CYS A 31 -16.422 -6.122 -7.775 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.388 -4.870 -5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.278 -6.561 -7.717 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.183 -5.843 -6.552 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.163 -8.683 -6.091 1.00 0.00 H new ATOM 488 N ASP A 32 -13.472 -3.270 -6.326 1.00 0.00 N ATOM 489 CA ASP A 32 -12.748 -2.063 -6.707 1.00 0.00 C ATOM 490 C ASP A 32 -11.333 -2.401 -7.167 1.00 0.00 C ATOM 491 O ASP A 32 -10.661 -1.583 -7.795 1.00 0.00 O ATOM 492 CB ASP A 32 -12.696 -1.082 -5.535 1.00 0.00 C ATOM 493 CG ASP A 32 -12.365 0.330 -5.976 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.164 0.661 -6.058 1.00 0.00 O ATOM 495 OD2 ASP A 32 -13.309 1.104 -6.241 1.00 0.00 O ATOM 0 H ASP A 32 -13.129 -3.717 -5.476 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.279 -1.597 -7.537 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.657 -1.083 -5.021 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.950 -1.419 -4.816 1.00 0.00 H new ATOM 500 N VAL A 33 -10.886 -3.612 -6.849 1.00 0.00 N ATOM 501 CA VAL A 33 -9.551 -4.059 -7.229 1.00 0.00 C ATOM 502 C VAL A 33 -9.602 -4.962 -8.455 1.00 0.00 C ATOM 503 O VAL A 33 -8.947 -4.697 -9.464 1.00 0.00 O ATOM 504 CB VAL A 33 -8.862 -4.814 -6.077 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.437 -5.184 -6.457 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.884 -3.979 -4.805 1.00 0.00 C ATOM 0 H VAL A 33 -11.429 -4.301 -6.329 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.973 -3.165 -7.464 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.413 -5.736 -5.889 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.967 -5.717 -5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.450 -5.823 -7.340 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.871 -4.278 -6.673 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.393 -4.528 -4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.358 -3.040 -4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.916 -3.771 -4.524 1.00 0.00 H new ATOM 516 N CYS A 34 -10.386 -6.032 -8.363 1.00 0.00 N ATOM 517 CA CYS A 34 -10.524 -6.976 -9.465 1.00 0.00 C ATOM 518 C CYS A 34 -11.566 -6.492 -10.469 1.00 0.00 C ATOM 519 O CYS A 34 -11.451 -6.745 -11.668 1.00 0.00 O ATOM 520 CB CYS A 34 -10.915 -8.357 -8.934 1.00 0.00 C ATOM 521 SG CYS A 34 -12.654 -8.487 -8.408 1.00 0.00 S ATOM 0 H CYS A 34 -10.935 -6.266 -7.536 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.562 -7.047 -9.972 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.725 -9.100 -9.709 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.272 -8.605 -8.090 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.976 -9.740 -8.280 1.00 0.00 H new ATOM 526 N ALA A 35 -12.581 -5.795 -9.970 1.00 0.00 N ATOM 527 CA ALA A 35 -13.642 -5.273 -10.823 1.00 0.00 C ATOM 528 C ALA A 35 -14.559 -6.392 -11.305 1.00 0.00 C ATOM 529 O ALA A 35 -14.972 -6.412 -12.465 1.00 0.00 O ATOM 530 CB ALA A 35 -13.047 -4.528 -12.009 1.00 0.00 C ATOM 0 H ALA A 35 -12.691 -5.579 -8.979 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.239 -4.578 -10.234 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.850 -4.144 -12.637 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.439 -3.698 -11.649 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.425 -5.208 -12.591 1.00 0.00 H new ATOM 536 N ARG A 36 -14.873 -7.320 -10.408 1.00 0.00 N ATOM 537 CA ARG A 36 -15.741 -8.444 -10.743 1.00 0.00 C ATOM 538 C ARG A 36 -16.912 -8.536 -9.770 1.00 0.00 C ATOM 539 O ARG A 36 -16.719 -8.600 -8.556 1.00 0.00 O ATOM 540 CB ARG A 36 -14.946 -9.751 -10.728 1.00 0.00 C ATOM 541 CG ARG A 36 -13.967 -9.882 -11.882 1.00 0.00 C ATOM 542 CD ARG A 36 -14.602 -10.577 -13.076 1.00 0.00 C ATOM 543 NE ARG A 36 -14.442 -12.027 -13.014 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.382 -12.671 -13.492 1.00 0.00 C ATOM 545 NH1 ARG A 36 -12.394 -11.995 -14.062 1.00 0.00 N ATOM 546 NH2 ARG A 36 -13.309 -13.992 -13.398 1.00 0.00 N ATOM 0 H ARG A 36 -14.540 -7.317 -9.444 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.137 -8.279 -11.745 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.398 -9.822 -9.788 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.642 -10.590 -10.756 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.618 -8.893 -12.179 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.092 -10.444 -11.556 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.663 -10.331 -13.117 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.152 -10.202 -13.995 1.00 0.00 H new ATOM 0 HE ARG A 36 -15.184 -12.576 -12.580 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.447 -10.979 -14.134 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.581 -12.491 -14.428 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.067 -14.515 -12.959 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.495 -14.485 -13.765 1.00 0.00 H new ATOM 560 N MET A 37 -18.126 -8.541 -10.311 1.00 0.00 N ATOM 561 CA MET A 37 -19.328 -8.625 -9.489 1.00 0.00 C ATOM 562 C MET A 37 -19.199 -9.735 -8.451 1.00 0.00 C ATOM 563 O MET A 37 -18.914 -10.884 -8.789 1.00 0.00 O ATOM 564 CB MET A 37 -20.555 -8.873 -10.368 1.00 0.00 C ATOM 565 CG MET A 37 -20.696 -10.317 -10.823 1.00 0.00 C ATOM 566 SD MET A 37 -21.797 -10.494 -12.239 1.00 0.00 S ATOM 567 CE MET A 37 -20.766 -9.847 -13.553 1.00 0.00 C ATOM 0 H MET A 37 -18.303 -8.488 -11.314 1.00 0.00 H new ATOM 0 HA MET A 37 -19.449 -7.676 -8.967 1.00 0.00 H new ATOM 0 HB2 MET A 37 -21.450 -8.585 -9.817 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.500 -8.228 -11.245 1.00 0.00 H new ATOM 0 HG2 MET A 37 -19.713 -10.710 -11.081 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.074 -10.919 -9.997 1.00 0.00 H new ATOM 0 HE1 MET A 37 -21.158 -10.172 -14.517 1.00 0.00 H new ATOM 0 HE2 MET A 37 -20.764 -8.758 -13.511 1.00 0.00 H new ATOM 0 HE3 MET A 37 -19.748 -10.216 -13.432 1.00 0.00 H new ATOM 577 N ILE A 38 -19.411 -9.384 -7.187 1.00 0.00 N ATOM 578 CA ILE A 38 -19.319 -10.351 -6.100 1.00 0.00 C ATOM 579 C ILE A 38 -20.618 -11.137 -5.953 1.00 0.00 C ATOM 580 O ILE A 38 -21.548 -10.698 -5.276 1.00 0.00 O ATOM 581 CB ILE A 38 -18.993 -9.664 -4.761 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.715 -8.832 -4.888 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.850 -10.699 -3.656 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.626 -7.705 -3.882 1.00 0.00 C ATOM 0 H ILE A 38 -19.648 -8.437 -6.890 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.509 -11.035 -6.354 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.815 -8.996 -4.502 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.852 -9.486 -4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.660 -8.416 -5.894 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.620 -10.198 -2.716 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.783 -11.253 -3.553 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.044 -11.389 -3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.695 -7.158 -4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.470 -7.029 -4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.649 -8.116 -2.873 1.00 0.00 H new ATOM 596 N VAL A 39 -20.674 -12.302 -6.589 1.00 0.00 N ATOM 597 CA VAL A 39 -21.857 -13.152 -6.527 1.00 0.00 C ATOM 598 C VAL A 39 -21.480 -14.600 -6.234 1.00 0.00 C ATOM 599 O VAL A 39 -22.250 -15.343 -5.626 1.00 0.00 O ATOM 600 CB VAL A 39 -22.658 -13.097 -7.841 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.823 -13.626 -8.997 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.955 -13.879 -7.708 1.00 0.00 C ATOM 0 H VAL A 39 -19.913 -12.679 -7.154 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.478 -12.771 -5.716 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.908 -12.057 -8.050 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.405 -13.580 -9.917 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.925 -13.018 -9.105 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.540 -14.660 -8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.508 -13.829 -8.646 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.730 -14.920 -7.474 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.558 -13.450 -6.908 1.00 0.00 H new ATOM 612 N LEU A 40 -20.289 -14.994 -6.671 1.00 0.00 N ATOM 613 CA LEU A 40 -19.807 -16.355 -6.457 1.00 0.00 C ATOM 614 C LEU A 40 -20.146 -16.836 -5.049 1.00 0.00 C ATOM 615 O LEU A 40 -20.782 -17.874 -4.874 1.00 0.00 O ATOM 616 CB LEU A 40 -18.296 -16.423 -6.682 1.00 0.00 C ATOM 617 CG LEU A 40 -17.820 -16.196 -8.117 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.320 -15.945 -8.149 1.00 0.00 C ATOM 619 CD2 LEU A 40 -18.182 -17.386 -8.993 1.00 0.00 C ATOM 0 H LEU A 40 -19.639 -14.391 -7.176 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.304 -17.008 -7.174 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.820 -15.681 -6.041 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.944 -17.401 -6.354 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.324 -15.313 -8.511 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.000 -15.786 -9.179 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.086 -15.061 -7.555 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -15.798 -16.808 -7.736 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -17.836 -17.207 -10.011 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.706 -18.285 -8.600 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.264 -17.520 -8.996 1.00 0.00 H new ATOM 631 N ASN A 41 -19.717 -16.073 -4.049 1.00 0.00 N ATOM 632 CA ASN A 41 -19.976 -16.421 -2.657 1.00 0.00 C ATOM 633 C ASN A 41 -21.310 -15.845 -2.191 1.00 0.00 C ATOM 634 O ASN A 41 -21.358 -15.023 -1.278 1.00 0.00 O ATOM 635 CB ASN A 41 -18.846 -15.907 -1.762 1.00 0.00 C ATOM 636 CG ASN A 41 -18.626 -16.786 -0.546 1.00 0.00 C ATOM 637 OD1 ASN A 41 -19.022 -16.436 0.566 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.992 -17.934 -0.753 1.00 0.00 N ATOM 0 H ASN A 41 -19.189 -15.210 -4.177 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.024 -17.507 -2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -17.924 -15.854 -2.340 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.077 -14.893 -1.437 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -17.815 -18.567 0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -17.682 -18.183 -1.692 1.00 0.00 H new ATOM 645 N ASN A 42 -22.392 -16.284 -2.827 1.00 0.00 N ATOM 646 CA ASN A 42 -23.727 -15.813 -2.478 1.00 0.00 C ATOM 647 C ASN A 42 -23.697 -14.341 -2.078 1.00 0.00 C ATOM 648 O ASN A 42 -24.355 -13.932 -1.121 1.00 0.00 O ATOM 649 CB ASN A 42 -24.305 -16.652 -1.336 1.00 0.00 C ATOM 650 CG ASN A 42 -24.327 -18.133 -1.661 1.00 0.00 C ATOM 651 OD1 ASN A 42 -24.998 -18.564 -2.599 1.00 0.00 O ATOM 652 ND2 ASN A 42 -23.592 -18.920 -0.884 1.00 0.00 N ATOM 0 H ASN A 42 -22.370 -16.965 -3.586 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.364 -15.920 -3.356 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.715 -16.489 -0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.319 -16.315 -1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -23.568 -19.926 -1.054 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -23.051 -18.519 -0.118 1.00 0.00 H new ATOM 659 N LYS A 43 -22.929 -13.548 -2.817 1.00 0.00 N ATOM 660 CA LYS A 43 -22.813 -12.121 -2.542 1.00 0.00 C ATOM 661 C LYS A 43 -22.129 -11.879 -1.201 1.00 0.00 C ATOM 662 O LYS A 43 -22.619 -11.112 -0.372 1.00 0.00 O ATOM 663 CB LYS A 43 -24.196 -11.466 -2.546 1.00 0.00 C ATOM 664 CG LYS A 43 -24.977 -11.703 -3.827 1.00 0.00 C ATOM 665 CD LYS A 43 -26.400 -11.180 -3.718 1.00 0.00 C ATOM 666 CE LYS A 43 -27.350 -11.954 -4.619 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.643 -13.311 -4.079 1.00 0.00 N ATOM 0 H LYS A 43 -22.377 -13.870 -3.612 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.203 -11.674 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.772 -11.848 -1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -24.081 -10.393 -2.394 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.471 -11.213 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.997 -12.770 -4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.737 -11.253 -2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -26.422 -10.124 -3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -28.281 -11.398 -4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.914 -12.045 -5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.472 -13.707 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.822 -13.931 -4.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -27.840 -13.244 -3.060 1.00 0.00 H new ATOM 681 N PHE A 44 -20.993 -12.537 -0.994 1.00 0.00 N ATOM 682 CA PHE A 44 -20.241 -12.392 0.247 1.00 0.00 C ATOM 683 C PHE A 44 -18.780 -12.058 -0.038 1.00 0.00 C ATOM 684 O PHE A 44 -18.178 -12.596 -0.966 1.00 0.00 O ATOM 685 CB PHE A 44 -20.329 -13.677 1.074 1.00 0.00 C ATOM 686 CG PHE A 44 -19.398 -13.696 2.253 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.041 -13.913 2.077 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.880 -13.497 3.537 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.182 -13.932 3.159 1.00 0.00 C ATOM 690 CE2 PHE A 44 -19.026 -13.515 4.623 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.675 -13.732 4.434 1.00 0.00 C ATOM 0 H PHE A 44 -20.573 -13.176 -1.669 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.679 -11.571 0.814 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.352 -13.803 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.106 -14.529 0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.650 -14.069 1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.935 -13.326 3.691 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -16.126 -14.103 3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.414 -13.360 5.619 1.00 0.00 H new ATOM 0 HZ PHE A 44 -17.005 -13.745 5.281 1.00 0.00 H new ATOM 701 N GLY A 45 -18.215 -11.164 0.768 1.00 0.00 N ATOM 702 CA GLY A 45 -16.830 -10.771 0.586 1.00 0.00 C ATOM 703 C GLY A 45 -16.285 -10.001 1.773 1.00 0.00 C ATOM 704 O GLY A 45 -16.117 -10.557 2.859 1.00 0.00 O ATOM 0 H GLY A 45 -18.692 -10.705 1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.221 -11.661 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.744 -10.158 -0.311 1.00 0.00 H new ATOM 708 N LEU A 46 -16.006 -8.719 1.566 1.00 0.00 N ATOM 709 CA LEU A 46 -15.474 -7.871 2.628 1.00 0.00 C ATOM 710 C LEU A 46 -15.912 -6.422 2.437 1.00 0.00 C ATOM 711 O LEU A 46 -15.551 -5.779 1.451 1.00 0.00 O ATOM 712 CB LEU A 46 -13.947 -7.955 2.658 1.00 0.00 C ATOM 713 CG LEU A 46 -13.357 -9.289 3.118 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.867 -9.344 2.821 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.615 -9.502 4.603 1.00 0.00 C ATOM 0 H LEU A 46 -16.139 -8.244 0.673 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.870 -8.229 3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.572 -7.740 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.573 -7.169 3.314 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.846 -10.091 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.464 -10.300 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.706 -9.237 1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.361 -8.534 3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.188 -10.456 4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.153 -8.695 5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.689 -9.507 4.789 1.00 0.00 H new ATOM 727 N ARG A 47 -16.688 -5.914 3.388 1.00 0.00 N ATOM 728 CA ARG A 47 -17.174 -4.541 3.326 1.00 0.00 C ATOM 729 C ARG A 47 -16.446 -3.660 4.338 1.00 0.00 C ATOM 730 O ARG A 47 -16.418 -3.961 5.531 1.00 0.00 O ATOM 731 CB ARG A 47 -18.681 -4.497 3.586 1.00 0.00 C ATOM 732 CG ARG A 47 -19.248 -3.089 3.650 1.00 0.00 C ATOM 733 CD ARG A 47 -20.761 -3.090 3.500 1.00 0.00 C ATOM 734 NE ARG A 47 -21.438 -3.258 4.783 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.677 -2.842 5.020 1.00 0.00 C ATOM 736 NH1 ARG A 47 -23.371 -2.236 4.066 1.00 0.00 N ATOM 737 NH2 ARG A 47 -23.225 -3.031 6.214 1.00 0.00 N ATOM 0 H ARG A 47 -16.994 -6.433 4.211 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.974 -4.157 2.326 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.193 -5.050 2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.894 -5.008 4.525 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.976 -2.629 4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.804 -2.481 2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.080 -2.154 3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -21.058 -3.893 2.826 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.932 -3.720 5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.954 -2.088 3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -24.322 -1.918 4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.695 -3.496 6.951 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -24.177 -2.711 6.395 1.00 0.00 H new ATOM 751 N CYS A 48 -15.859 -2.572 3.853 1.00 0.00 N ATOM 752 CA CYS A 48 -15.130 -1.647 4.713 1.00 0.00 C ATOM 753 C CYS A 48 -16.082 -0.919 5.658 1.00 0.00 C ATOM 754 O CYS A 48 -17.302 -1.042 5.545 1.00 0.00 O ATOM 755 CB CYS A 48 -14.358 -0.632 3.868 1.00 0.00 C ATOM 756 SG CYS A 48 -12.933 0.115 4.722 1.00 0.00 S ATOM 0 H CYS A 48 -15.874 -2.308 2.868 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.424 -2.224 5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -14.007 -1.123 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -15.039 0.161 3.559 1.00 0.00 H new ATOM 0 HG CYS A 48 -11.976 0.324 3.868 1.00 0.00 H new ATOM 761 N LYS A 49 -15.515 -0.161 6.591 1.00 0.00 N ATOM 762 CA LYS A 49 -16.310 0.588 7.556 1.00 0.00 C ATOM 763 C LYS A 49 -16.286 2.080 7.239 1.00 0.00 C ATOM 764 O LYS A 49 -17.312 2.756 7.312 1.00 0.00 O ATOM 765 CB LYS A 49 -15.788 0.349 8.974 1.00 0.00 C ATOM 766 CG LYS A 49 -16.283 -0.946 9.595 1.00 0.00 C ATOM 767 CD LYS A 49 -15.620 -1.211 10.936 1.00 0.00 C ATOM 768 CE LYS A 49 -16.116 -0.248 12.003 1.00 0.00 C ATOM 769 NZ LYS A 49 -17.533 -0.516 12.376 1.00 0.00 N ATOM 0 H LYS A 49 -14.507 -0.050 6.699 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.340 0.237 7.491 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.698 0.339 8.954 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.088 1.184 9.608 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.364 -0.898 9.726 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -16.081 -1.776 8.918 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.823 -2.236 11.247 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.539 -1.117 10.834 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.485 -0.331 12.888 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -16.023 0.776 11.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.767 0.003 13.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.160 -0.203 11.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.663 -1.535 12.535 1.00 0.00 H new ATOM 783 N ASN A 50 -15.110 2.586 6.885 1.00 0.00 N ATOM 784 CA ASN A 50 -14.953 3.998 6.556 1.00 0.00 C ATOM 785 C ASN A 50 -15.469 4.290 5.150 1.00 0.00 C ATOM 786 O ASN A 50 -16.439 5.028 4.973 1.00 0.00 O ATOM 787 CB ASN A 50 -13.483 4.410 6.667 1.00 0.00 C ATOM 788 CG ASN A 50 -12.909 4.137 8.043 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.172 4.874 8.994 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.121 3.074 8.156 1.00 0.00 N ATOM 0 H ASN A 50 -14.251 2.040 6.818 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.541 4.578 7.268 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.900 3.872 5.920 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.388 5.472 6.441 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.706 2.840 9.058 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.931 2.491 7.341 1.00 0.00 H new ATOM 797 N CYS A 51 -14.816 3.704 4.152 1.00 0.00 N ATOM 798 CA CYS A 51 -15.208 3.899 2.762 1.00 0.00 C ATOM 799 C CYS A 51 -16.319 2.930 2.368 1.00 0.00 C ATOM 800 O CYS A 51 -16.997 3.122 1.359 1.00 0.00 O ATOM 801 CB CYS A 51 -14.002 3.711 1.839 1.00 0.00 C ATOM 802 SG CYS A 51 -13.403 1.993 1.739 1.00 0.00 S ATOM 0 H CYS A 51 -14.012 3.090 4.281 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.584 4.917 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.268 4.051 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.189 4.348 2.187 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.221 1.526 2.939 1.00 0.00 H new ATOM 807 N LYS A 52 -16.499 1.888 3.173 1.00 0.00 N ATOM 808 CA LYS A 52 -17.529 0.888 2.911 1.00 0.00 C ATOM 809 C LYS A 52 -17.421 0.356 1.486 1.00 0.00 C ATOM 810 O LYS A 52 -18.399 0.354 0.737 1.00 0.00 O ATOM 811 CB LYS A 52 -18.919 1.486 3.141 1.00 0.00 C ATOM 812 CG LYS A 52 -19.047 2.242 4.451 1.00 0.00 C ATOM 813 CD LYS A 52 -19.456 1.322 5.589 1.00 0.00 C ATOM 814 CE LYS A 52 -20.968 1.190 5.683 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.384 0.411 6.882 1.00 0.00 N ATOM 0 H LYS A 52 -15.946 1.714 4.012 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.379 0.058 3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.156 2.160 2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.658 0.685 3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.097 2.719 4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.784 3.038 4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -19.012 0.338 5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -19.064 1.709 6.530 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -21.417 2.182 5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.346 0.703 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -22.421 0.344 6.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.976 -0.545 6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -21.045 0.889 7.741 1.00 0.00 H new ATOM 829 N THR A 53 -16.227 -0.097 1.116 1.00 0.00 N ATOM 830 CA THR A 53 -15.992 -0.632 -0.219 1.00 0.00 C ATOM 831 C THR A 53 -16.232 -2.137 -0.258 1.00 0.00 C ATOM 832 O THR A 53 -16.235 -2.801 0.777 1.00 0.00 O ATOM 833 CB THR A 53 -14.557 -0.340 -0.696 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.450 -0.583 -2.103 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.552 -1.204 0.051 1.00 0.00 C ATOM 0 H THR A 53 -15.407 -0.104 1.723 1.00 0.00 H new ATOM 0 HA THR A 53 -16.697 -0.137 -0.887 1.00 0.00 H new ATOM 0 HB THR A 53 -14.335 0.707 -0.491 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.535 -0.393 -2.399 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.546 -0.980 -0.303 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.616 -0.996 1.119 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.773 -2.256 -0.127 1.00 0.00 H new ATOM 843 N ASN A 54 -16.433 -2.668 -1.460 1.00 0.00 N ATOM 844 CA ASN A 54 -16.675 -4.095 -1.634 1.00 0.00 C ATOM 845 C ASN A 54 -15.480 -4.772 -2.299 1.00 0.00 C ATOM 846 O ASN A 54 -15.014 -4.336 -3.352 1.00 0.00 O ATOM 847 CB ASN A 54 -17.935 -4.323 -2.471 1.00 0.00 C ATOM 848 CG ASN A 54 -19.144 -3.604 -1.903 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.194 -2.291 -2.091 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -20.022 -4.223 -1.302 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.433 -2.131 -2.327 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.818 -4.536 -0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.758 -3.980 -3.490 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.143 -5.392 -2.525 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.942 -5.233 -1.181 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.829 -3.726 -0.925 1.00 0.00 H new ATOM 857 N ILE A 55 -14.990 -5.839 -1.677 1.00 0.00 N ATOM 858 CA ILE A 55 -13.851 -6.576 -2.210 1.00 0.00 C ATOM 859 C ILE A 55 -13.871 -8.029 -1.746 1.00 0.00 C ATOM 860 O ILE A 55 -14.286 -8.328 -0.626 1.00 0.00 O ATOM 861 CB ILE A 55 -12.516 -5.933 -1.789 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.402 -5.896 -0.263 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.398 -4.531 -2.368 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.018 -5.536 0.230 1.00 0.00 C ATOM 0 H ILE A 55 -15.364 -6.212 -0.804 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.934 -6.542 -3.296 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.698 -6.537 -2.182 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.118 -5.174 0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.680 -6.871 0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.450 -4.090 -2.062 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.440 -4.582 -3.456 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.220 -3.916 -2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.011 -5.529 1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.300 -6.271 -0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.745 -4.548 -0.141 1.00 0.00 H new ATOM 876 N HIS A 56 -13.418 -8.928 -2.614 1.00 0.00 N ATOM 877 CA HIS A 56 -13.381 -10.350 -2.292 1.00 0.00 C ATOM 878 C HIS A 56 -12.386 -10.628 -1.169 1.00 0.00 C ATOM 879 O HIS A 56 -11.590 -9.762 -0.805 1.00 0.00 O ATOM 880 CB HIS A 56 -13.010 -11.166 -3.531 1.00 0.00 C ATOM 881 CG HIS A 56 -14.133 -11.311 -4.511 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.063 -10.854 -5.810 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.359 -11.869 -4.375 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.198 -11.123 -6.431 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.001 -11.739 -5.582 1.00 0.00 N ATOM 0 H HIS A 56 -13.072 -8.697 -3.545 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.374 -10.646 -1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.164 -10.692 -4.028 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.681 -12.157 -3.218 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.260 -10.382 -6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.758 -12.330 -3.484 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.430 -10.881 -7.458 1.00 0.00 H new ATOM 893 N GLU A 57 -12.438 -11.839 -0.625 1.00 0.00 N ATOM 894 CA GLU A 57 -11.542 -12.229 0.458 1.00 0.00 C ATOM 895 C GLU A 57 -10.085 -12.156 0.011 1.00 0.00 C ATOM 896 O GLU A 57 -9.170 -12.151 0.835 1.00 0.00 O ATOM 897 CB GLU A 57 -11.870 -13.644 0.937 1.00 0.00 C ATOM 898 CG GLU A 57 -11.454 -13.912 2.373 1.00 0.00 C ATOM 899 CD GLU A 57 -11.608 -15.370 2.763 1.00 0.00 C ATOM 900 OE1 GLU A 57 -12.762 -15.830 2.891 1.00 0.00 O ATOM 901 OE2 GLU A 57 -10.575 -16.050 2.940 1.00 0.00 O ATOM 0 H GLU A 57 -13.090 -12.567 -0.916 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.686 -11.532 1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.943 -13.811 0.841 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.376 -14.363 0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.415 -13.611 2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.054 -13.295 3.042 1.00 0.00 H new ATOM 908 N HIS A 58 -9.876 -12.101 -1.301 1.00 0.00 N ATOM 909 CA HIS A 58 -8.531 -12.029 -1.859 1.00 0.00 C ATOM 910 C HIS A 58 -8.230 -10.624 -2.373 1.00 0.00 C ATOM 911 O HIS A 58 -7.070 -10.223 -2.473 1.00 0.00 O ATOM 912 CB HIS A 58 -8.370 -13.044 -2.992 1.00 0.00 C ATOM 913 CG HIS A 58 -8.979 -14.379 -2.690 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.305 -14.672 -2.929 1.00 0.00 N ATOM 915 CD2 HIS A 58 -8.435 -15.503 -2.169 1.00 0.00 C ATOM 916 CE1 HIS A 58 -10.551 -15.918 -2.565 1.00 0.00 C ATOM 917 NE2 HIS A 58 -9.432 -16.445 -2.101 1.00 0.00 N ATOM 0 H HIS A 58 -10.621 -12.105 -1.997 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.823 -12.266 -1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -8.826 -12.642 -3.897 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -7.309 -13.177 -3.202 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -7.408 -15.635 -1.863 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.505 -16.420 -2.635 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -9.326 -17.397 -1.749 1.00 0.00 H new ATOM 925 N CYS A 59 -9.282 -9.881 -2.698 1.00 0.00 N ATOM 926 CA CYS A 59 -9.132 -8.521 -3.203 1.00 0.00 C ATOM 927 C CYS A 59 -8.789 -7.556 -2.072 1.00 0.00 C ATOM 928 O CYS A 59 -8.704 -6.346 -2.280 1.00 0.00 O ATOM 929 CB CYS A 59 -10.416 -8.070 -3.902 1.00 0.00 C ATOM 930 SG CYS A 59 -10.797 -8.992 -5.426 1.00 0.00 S ATOM 0 H CYS A 59 -10.249 -10.198 -2.621 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.313 -8.515 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.250 -8.175 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.333 -7.010 -4.143 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.578 -8.278 -6.181 1.00 0.00 H new ATOM 935 N GLN A 60 -8.592 -8.101 -0.876 1.00 0.00 N ATOM 936 CA GLN A 60 -8.258 -7.288 0.288 1.00 0.00 C ATOM 937 C GLN A 60 -6.747 -7.195 0.471 1.00 0.00 C ATOM 938 O GLN A 60 -6.238 -6.217 1.018 1.00 0.00 O ATOM 939 CB GLN A 60 -8.901 -7.873 1.546 1.00 0.00 C ATOM 940 CG GLN A 60 -8.060 -8.948 2.216 1.00 0.00 C ATOM 941 CD GLN A 60 -8.603 -9.353 3.572 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.893 -8.506 4.417 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.744 -10.656 3.788 1.00 0.00 N ATOM 0 H GLN A 60 -8.658 -9.101 -0.687 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.648 -6.284 0.123 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -9.082 -7.069 2.259 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.872 -8.293 1.286 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.016 -9.825 1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.039 -8.585 2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.491 -11.324 3.060 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.105 -10.989 4.682 1.00 0.00 H new ATOM 952 N SER A 61 -6.035 -8.219 0.011 1.00 0.00 N ATOM 953 CA SER A 61 -4.582 -8.254 0.127 1.00 0.00 C ATOM 954 C SER A 61 -3.947 -7.108 -0.654 1.00 0.00 C ATOM 955 O SER A 61 -2.944 -6.533 -0.229 1.00 0.00 O ATOM 956 CB SER A 61 -4.041 -9.593 -0.377 1.00 0.00 C ATOM 957 OG SER A 61 -2.681 -9.762 -0.017 1.00 0.00 O ATOM 0 H SER A 61 -6.441 -9.036 -0.446 1.00 0.00 H new ATOM 0 HA SER A 61 -4.323 -8.140 1.180 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.634 -10.408 0.038 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.143 -9.645 -1.461 1.00 0.00 H new ATOM 0 HG SER A 61 -2.360 -10.626 -0.349 1.00 0.00 H new ATOM 963 N TYR A 62 -4.537 -6.782 -1.798 1.00 0.00 N ATOM 964 CA TYR A 62 -4.028 -5.707 -2.641 1.00 0.00 C ATOM 965 C TYR A 62 -4.256 -4.347 -1.988 1.00 0.00 C ATOM 966 O TYR A 62 -3.361 -3.502 -1.956 1.00 0.00 O ATOM 967 CB TYR A 62 -4.702 -5.744 -4.014 1.00 0.00 C ATOM 968 CG TYR A 62 -4.907 -7.143 -4.550 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.825 -7.978 -4.800 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.183 -7.630 -4.806 1.00 0.00 C ATOM 971 CE1 TYR A 62 -4.007 -9.256 -5.290 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.375 -8.908 -5.295 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.284 -9.717 -5.536 1.00 0.00 C ATOM 974 OH TYR A 62 -5.470 -10.990 -6.023 1.00 0.00 O ATOM 0 H TYR A 62 -5.368 -7.247 -2.163 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.955 -5.855 -2.765 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.668 -5.244 -3.949 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.097 -5.178 -4.722 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.824 -7.621 -4.608 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.039 -6.999 -4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.154 -9.891 -5.480 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.374 -9.271 -5.487 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.428 -11.159 -6.140 1.00 0.00 H new ATOM 984 N VAL A 63 -5.461 -4.143 -1.466 1.00 0.00 N ATOM 985 CA VAL A 63 -5.808 -2.888 -0.810 1.00 0.00 C ATOM 986 C VAL A 63 -5.185 -2.802 0.578 1.00 0.00 C ATOM 987 O VAL A 63 -4.925 -1.712 1.085 1.00 0.00 O ATOM 988 CB VAL A 63 -7.335 -2.723 -0.686 1.00 0.00 C ATOM 989 CG1 VAL A 63 -8.011 -2.992 -2.022 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.884 -3.642 0.394 1.00 0.00 C ATOM 0 H VAL A 63 -6.214 -4.831 -1.485 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.412 -2.086 -1.433 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.550 -1.694 -0.398 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.089 -2.871 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.639 -2.288 -2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.790 -4.010 -2.343 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.964 -3.512 0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.660 -4.678 0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.423 -3.396 1.350 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.947 -3.960 1.187 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.353 -4.014 2.518 1.00 0.00 C ATOM 1002 C GLU A 64 -3.312 -2.913 2.695 1.00 0.00 C ATOM 1003 O GLU A 64 -3.183 -2.334 3.773 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.711 -5.382 2.758 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.637 -6.380 3.432 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.564 -6.315 4.945 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -3.437 -6.307 5.484 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -5.632 -6.271 5.590 1.00 0.00 O ATOM 0 H GLU A 64 -5.156 -4.872 0.780 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.147 -3.859 3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.382 -5.792 1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.820 -5.253 3.373 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.662 -6.191 3.113 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.381 -7.387 3.103 1.00 0.00 H new ATOM 1015 N MET A 65 -2.572 -2.630 1.628 1.00 0.00 N ATOM 1016 CA MET A 65 -1.542 -1.598 1.665 1.00 0.00 C ATOM 1017 C MET A 65 -2.132 -0.230 1.338 1.00 0.00 C ATOM 1018 O MET A 65 -1.724 0.783 1.905 1.00 0.00 O ATOM 1019 CB MET A 65 -0.420 -1.931 0.681 1.00 0.00 C ATOM 1020 CG MET A 65 0.801 -1.036 0.824 1.00 0.00 C ATOM 1021 SD MET A 65 2.234 -1.668 -0.068 1.00 0.00 S ATOM 1022 CE MET A 65 1.768 -1.304 -1.759 1.00 0.00 C ATOM 0 H MET A 65 -2.666 -3.100 0.728 1.00 0.00 H new ATOM 0 HA MET A 65 -1.132 -1.565 2.674 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.118 -2.969 0.825 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.804 -1.848 -0.336 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.560 -0.038 0.457 1.00 0.00 H new ATOM 0 HG3 MET A 65 1.051 -0.935 1.880 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.557 -1.637 -2.434 1.00 0.00 H new ATOM 0 HE2 MET A 65 0.841 -1.823 -2.001 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.623 -0.230 -1.873 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.092 -0.209 0.419 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.737 1.036 0.017 1.00 0.00 C ATOM 1034 C GLN A 66 -4.299 1.774 1.227 1.00 0.00 C ATOM 1035 O GLN A 66 -4.676 1.156 2.223 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.855 0.754 -0.988 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.446 2.010 -1.608 1.00 0.00 C ATOM 1038 CD GLN A 66 -6.542 1.705 -2.611 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -7.764 1.533 -2.119 1.00 0.00 O flip ATOM 1040 NE2 GLN A 66 -6.294 1.625 -3.814 1.00 0.00 N flip ATOM 0 H GLN A 66 -3.440 -1.039 -0.061 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.985 1.669 -0.454 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.467 0.115 -1.781 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.648 0.197 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.847 2.646 -0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.654 2.575 -2.101 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.341 1.764 -4.149 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -7.042 1.419 -4.476 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.352 3.099 1.134 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.867 3.921 2.222 1.00 0.00 C ATOM 1051 C ARG A 67 -6.351 4.215 2.026 1.00 0.00 C ATOM 1052 O ARG A 67 -6.772 4.656 0.956 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.084 5.233 2.313 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.130 6.059 1.038 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.459 7.410 1.225 1.00 0.00 C ATOM 1056 NE ARG A 67 -4.347 8.379 1.861 1.00 0.00 N ATOM 1057 CZ ARG A 67 -5.224 9.121 1.193 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -5.329 9.005 -0.123 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -5.998 9.981 1.843 1.00 0.00 N ATOM 0 H ARG A 67 -4.045 3.626 0.316 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.744 3.367 3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.482 5.827 3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.045 5.010 2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.637 5.515 0.233 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.167 6.205 0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.562 7.288 1.832 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.139 7.793 0.256 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.291 8.493 2.873 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.736 8.345 -0.626 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.003 9.576 -0.633 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.920 10.073 2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.671 10.550 1.330 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.140 3.967 3.066 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.578 4.203 3.009 1.00 0.00 C ATOM 1075 C CYS A 68 -8.885 5.697 3.028 1.00 0.00 C ATOM 1076 O CYS A 68 -8.245 6.464 3.748 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.276 3.513 4.183 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.095 3.567 4.102 1.00 0.00 S ATOM 0 H CYS A 68 -6.808 3.603 3.959 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.953 3.785 2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.955 2.472 4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.950 3.981 5.112 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.505 2.876 3.080 1.00 0.00 H new