USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 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= -2.84! USER MOD Set 1.2: A 34 CYS SG : rot 165:sc= -2.69 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -2.86 K(o=-10,f=-15!) USER MOD Set 1.4: A 59 CYS SG : rot -156:sc= -1.75 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -2.79! K(o=-3.3!,f=-3.9) USER MOD Set 2.2: A 48 CYS SG : rot 158:sc= 1.14 USER MOD Set 2.3: A 51 CYS SG : rot -59:sc= -0.382 USER MOD Set 2.4: A 68 CYS SG : rot 66:sc= -1.28 USER MOD Set 3.1: A 29 LYS NZ :NH3+ -134:sc= 0.0746 (180deg=0) USER MOD Set 3.2: A 54 ASN :FLIP amide:sc= -8.32! C(o=-13!,f=-8.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.605 (180deg=-1.8!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-2.1) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0106 (180deg=-0.192) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 167:sc= 0 (180deg=-0.345) USER MOD Single : A 41 ASN : amide:sc= -1.45 K(o=-1.4,f=-3.8!) USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 43 LYS NZ :NH3+ 133:sc= 1.25 (180deg=0.321) USER MOD Single : A 49 LYS NZ :NH3+ 164:sc= -0.0126 (180deg=-0.173) USER MOD Single : A 50 ASN : amide:sc= -0.0912 K(o=-0.091,f=-0.63) 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 58 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 60 GLN :FLIP amide:sc= -0.392 F(o=-1,f=-0.39) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.041 4.266 7.090 1.00 0.00 N ATOM 193 CA LYS A 16 -4.495 4.180 7.149 1.00 0.00 C ATOM 194 C LYS A 16 -4.991 2.891 6.502 1.00 0.00 C ATOM 195 O LYS A 16 -5.532 2.892 5.396 1.00 0.00 O ATOM 196 CB LYS A 16 -5.126 5.389 6.454 1.00 0.00 C ATOM 197 CG LYS A 16 -5.339 6.578 7.375 1.00 0.00 C ATOM 198 CD LYS A 16 -5.291 7.890 6.610 1.00 0.00 C ATOM 199 CE LYS A 16 -5.689 9.064 7.493 1.00 0.00 C ATOM 200 NZ LYS A 16 -4.606 9.435 8.444 1.00 0.00 N ATOM 0 HA LYS A 16 -4.792 4.176 8.198 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.489 5.693 5.623 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.085 5.093 6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.302 6.483 7.877 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.574 6.580 8.151 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.285 8.050 6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.959 7.836 5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.933 9.923 6.867 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.590 8.810 8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.916 10.238 9.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.391 8.624 9.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.753 9.702 7.912 1.00 0.00 H new ATOM 214 N PRO A 17 -4.806 1.765 7.206 1.00 0.00 N ATOM 215 CA PRO A 17 -5.229 0.448 6.719 1.00 0.00 C ATOM 216 C PRO A 17 -6.747 0.300 6.696 1.00 0.00 C ATOM 217 O PRO A 17 -7.449 0.871 7.530 1.00 0.00 O ATOM 218 CB PRO A 17 -4.613 -0.519 7.733 1.00 0.00 C ATOM 219 CG PRO A 17 -4.459 0.284 8.978 1.00 0.00 C ATOM 220 CD PRO A 17 -4.168 1.690 8.531 1.00 0.00 C ATOM 0 HA PRO A 17 -4.910 0.271 5.692 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.256 -1.384 7.897 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.652 -0.898 7.385 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.366 0.246 9.581 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.649 -0.105 9.595 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.584 2.425 9.220 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.096 1.879 8.472 1.00 0.00 H new ATOM 228 N HIS A 18 -7.246 -0.472 5.736 1.00 0.00 N ATOM 229 CA HIS A 18 -8.682 -0.696 5.605 1.00 0.00 C ATOM 230 C HIS A 18 -9.168 -1.716 6.630 1.00 0.00 C ATOM 231 O HIS A 18 -8.429 -2.621 7.020 1.00 0.00 O ATOM 232 CB HIS A 18 -9.017 -1.175 4.192 1.00 0.00 C ATOM 233 CG HIS A 18 -8.792 -0.136 3.138 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.703 0.860 2.855 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.750 0.061 2.297 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.232 1.622 1.885 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.048 1.159 1.528 1.00 0.00 N ATOM 0 H HIS A 18 -6.678 -0.953 5.038 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.192 0.250 5.790 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.412 -2.052 3.961 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.060 -1.491 4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.851 -0.535 2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.731 2.479 1.456 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.452 1.553 0.800 1.00 0.00 H new ATOM 245 N LYS A 19 -10.415 -1.565 7.063 1.00 0.00 N ATOM 246 CA LYS A 19 -11.001 -2.472 8.042 1.00 0.00 C ATOM 247 C LYS A 19 -12.310 -3.060 7.524 1.00 0.00 C ATOM 248 O LYS A 19 -13.391 -2.561 7.835 1.00 0.00 O ATOM 249 CB LYS A 19 -11.245 -1.741 9.364 1.00 0.00 C ATOM 250 CG LYS A 19 -9.970 -1.398 10.114 1.00 0.00 C ATOM 251 CD LYS A 19 -9.214 -0.264 9.441 1.00 0.00 C ATOM 252 CE LYS A 19 -8.398 0.535 10.445 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.293 -0.274 11.030 1.00 0.00 N ATOM 0 H LYS A 19 -11.040 -0.822 6.751 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.298 -3.288 8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.798 -0.823 9.165 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.876 -2.361 10.001 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.214 -1.116 11.138 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.331 -2.280 10.170 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.554 -0.670 8.675 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.920 0.396 8.937 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.983 1.417 9.956 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.050 0.890 11.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.526 0.357 11.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.650 -0.810 11.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.930 -0.935 10.314 1.00 0.00 H new ATOM 267 N PHE A 20 -12.204 -4.123 6.734 1.00 0.00 N ATOM 268 CA PHE A 20 -13.380 -4.779 6.174 1.00 0.00 C ATOM 269 C PHE A 20 -13.910 -5.849 7.124 1.00 0.00 C ATOM 270 O PHE A 20 -13.241 -6.230 8.084 1.00 0.00 O ATOM 271 CB PHE A 20 -13.043 -5.405 4.819 1.00 0.00 C ATOM 272 CG PHE A 20 -12.043 -4.615 4.025 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.457 -3.591 3.188 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.690 -4.896 4.114 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.539 -2.861 2.456 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.767 -4.170 3.385 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.193 -3.152 2.554 1.00 0.00 C ATOM 0 H PHE A 20 -11.316 -4.549 6.467 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.155 -4.025 6.036 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.655 -6.411 4.979 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.959 -5.506 4.237 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.509 -3.361 3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.352 -5.692 4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.874 -2.064 1.809 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.714 -4.398 3.465 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.474 -2.585 1.982 1.00 0.00 H new ATOM 287 N LYS A 21 -15.119 -6.328 6.849 1.00 0.00 N ATOM 288 CA LYS A 21 -15.741 -7.354 7.677 1.00 0.00 C ATOM 289 C LYS A 21 -16.738 -8.177 6.867 1.00 0.00 C ATOM 290 O LYS A 21 -17.223 -7.732 5.826 1.00 0.00 O ATOM 291 CB LYS A 21 -16.446 -6.714 8.875 1.00 0.00 C ATOM 292 CG LYS A 21 -15.494 -6.241 9.960 1.00 0.00 C ATOM 293 CD LYS A 21 -16.184 -6.165 11.312 1.00 0.00 C ATOM 294 CE LYS A 21 -17.199 -5.034 11.357 1.00 0.00 C ATOM 295 NZ LYS A 21 -17.746 -4.834 12.728 1.00 0.00 N ATOM 0 H LYS A 21 -15.687 -6.022 6.059 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.956 -8.019 8.038 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -17.037 -5.867 8.528 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.143 -7.435 9.303 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.644 -6.921 10.022 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.099 -5.260 9.696 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.683 -7.111 11.521 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.439 -6.018 12.094 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.730 -4.111 11.015 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -18.015 -5.251 10.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -18.434 -4.054 12.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -18.216 -5.706 13.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.970 -4.602 13.381 1.00 0.00 H new ATOM 309 N ASP A 22 -17.041 -9.376 7.351 1.00 0.00 N ATOM 310 CA ASP A 22 -17.982 -10.259 6.673 1.00 0.00 C ATOM 311 C ASP A 22 -19.337 -9.579 6.499 1.00 0.00 C ATOM 312 O ASP A 22 -20.082 -9.401 7.463 1.00 0.00 O ATOM 313 CB ASP A 22 -18.148 -11.562 7.457 1.00 0.00 C ATOM 314 CG ASP A 22 -18.474 -11.321 8.918 1.00 0.00 C ATOM 315 OD1 ASP A 22 -17.709 -10.593 9.584 1.00 0.00 O ATOM 316 OD2 ASP A 22 -19.495 -11.859 9.394 1.00 0.00 O ATOM 0 H ASP A 22 -16.648 -9.759 8.211 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.581 -10.487 5.686 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -18.941 -12.157 7.004 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -17.231 -12.146 7.384 1.00 0.00 H new ATOM 321 N HIS A 23 -19.649 -9.200 5.264 1.00 0.00 N ATOM 322 CA HIS A 23 -20.914 -8.539 4.964 1.00 0.00 C ATOM 323 C HIS A 23 -21.571 -9.156 3.733 1.00 0.00 C ATOM 324 O HIS A 23 -20.945 -9.285 2.681 1.00 0.00 O ATOM 325 CB HIS A 23 -20.691 -7.043 4.741 1.00 0.00 C ATOM 326 CG HIS A 23 -20.835 -6.224 5.987 1.00 0.00 C ATOM 327 ND1 HIS A 23 -21.174 -6.765 7.209 1.00 0.00 N ATOM 328 CD2 HIS A 23 -20.683 -4.895 6.196 1.00 0.00 C ATOM 329 CE1 HIS A 23 -21.225 -5.805 8.115 1.00 0.00 C ATOM 330 NE2 HIS A 23 -20.930 -4.660 7.526 1.00 0.00 N ATOM 0 H HIS A 23 -19.044 -9.339 4.455 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.579 -8.677 5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -19.694 -6.890 4.329 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -21.402 -6.685 3.996 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -20.417 -4.157 5.454 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -21.467 -5.934 9.160 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -20.892 -3.750 7.985 1.00 0.00 H new ATOM 338 N PHE A 24 -22.837 -9.537 3.873 1.00 0.00 N ATOM 339 CA PHE A 24 -23.579 -10.142 2.773 1.00 0.00 C ATOM 340 C PHE A 24 -24.387 -9.091 2.018 1.00 0.00 C ATOM 341 O PHE A 24 -25.328 -8.509 2.557 1.00 0.00 O ATOM 342 CB PHE A 24 -24.510 -11.236 3.299 1.00 0.00 C ATOM 343 CG PHE A 24 -23.785 -12.381 3.947 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.319 -12.277 5.247 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.568 -13.561 3.254 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.652 -13.329 5.846 1.00 0.00 C ATOM 347 CE2 PHE A 24 -22.902 -14.617 3.847 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.442 -14.500 5.145 1.00 0.00 C ATOM 0 H PHE A 24 -23.370 -9.437 4.737 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.860 -10.586 2.084 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.200 -10.799 4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.111 -11.618 2.474 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.479 -11.363 5.799 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.923 -13.657 2.239 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.295 -13.235 6.861 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.741 -15.532 3.297 1.00 0.00 H new ATOM 0 HZ PHE A 24 -21.919 -15.323 5.610 1.00 0.00 H new ATOM 358 N PHE A 25 -24.011 -8.852 0.766 1.00 0.00 N ATOM 359 CA PHE A 25 -24.698 -7.870 -0.064 1.00 0.00 C ATOM 360 C PHE A 25 -25.889 -8.501 -0.780 1.00 0.00 C ATOM 361 O PHE A 25 -25.725 -9.228 -1.760 1.00 0.00 O ATOM 362 CB PHE A 25 -23.732 -7.270 -1.088 1.00 0.00 C ATOM 363 CG PHE A 25 -22.362 -7.004 -0.535 1.00 0.00 C ATOM 364 CD1 PHE A 25 -22.179 -6.087 0.487 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.256 -7.672 -1.036 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.919 -5.839 0.998 1.00 0.00 C ATOM 367 CE2 PHE A 25 -19.993 -7.429 -0.530 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.824 -6.512 0.490 1.00 0.00 C ATOM 0 H PHE A 25 -23.234 -9.325 0.304 1.00 0.00 H new ATOM 0 HA PHE A 25 -25.066 -7.076 0.586 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.647 -7.949 -1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -24.150 -6.337 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -23.031 -5.559 0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -21.383 -8.391 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -20.790 -5.120 1.794 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.139 -7.955 -0.931 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.839 -6.322 0.889 1.00 0.00 H new ATOM 378 N LYS A 26 -27.088 -8.218 -0.284 1.00 0.00 N ATOM 379 CA LYS A 26 -28.308 -8.755 -0.874 1.00 0.00 C ATOM 380 C LYS A 26 -28.225 -8.746 -2.397 1.00 0.00 C ATOM 381 O LYS A 26 -28.642 -9.698 -3.058 1.00 0.00 O ATOM 382 CB LYS A 26 -29.522 -7.945 -0.414 1.00 0.00 C ATOM 383 CG LYS A 26 -30.089 -8.402 0.919 1.00 0.00 C ATOM 384 CD LYS A 26 -31.551 -8.013 1.066 1.00 0.00 C ATOM 385 CE LYS A 26 -32.450 -8.894 0.212 1.00 0.00 C ATOM 386 NZ LYS A 26 -32.509 -10.290 0.725 1.00 0.00 N ATOM 0 H LYS A 26 -27.241 -7.619 0.527 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.420 -9.786 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.240 -6.895 -0.338 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -30.302 -8.012 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -29.989 -9.484 1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -29.511 -7.962 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.847 -8.094 2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.682 -6.970 0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -33.455 -8.473 0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.083 -8.900 -0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -33.320 -10.783 0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -31.631 -10.789 0.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -32.618 -10.276 1.759 1.00 0.00 H new ATOM 400 N LYS A 27 -27.683 -7.666 -2.949 1.00 0.00 N ATOM 401 CA LYS A 27 -27.542 -7.534 -4.394 1.00 0.00 C ATOM 402 C LYS A 27 -26.085 -7.691 -4.816 1.00 0.00 C ATOM 403 O LYS A 27 -25.161 -7.526 -4.018 1.00 0.00 O ATOM 404 CB LYS A 27 -28.073 -6.175 -4.857 1.00 0.00 C ATOM 405 CG LYS A 27 -29.560 -6.177 -5.168 1.00 0.00 C ATOM 406 CD LYS A 27 -30.393 -6.343 -3.908 1.00 0.00 C ATOM 407 CE LYS A 27 -31.834 -5.911 -4.132 1.00 0.00 C ATOM 408 NZ LYS A 27 -32.464 -5.410 -2.879 1.00 0.00 N ATOM 0 H LYS A 27 -27.334 -6.869 -2.417 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.126 -8.326 -4.864 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.873 -5.433 -4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -27.525 -5.864 -5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -29.830 -5.245 -5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -29.786 -6.985 -5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -30.370 -7.385 -3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -29.956 -5.754 -3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -31.865 -5.130 -4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -32.410 -6.753 -4.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -33.445 -5.126 -3.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -32.458 -6.163 -2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -31.930 -4.591 -2.525 1.00 0.00 H new ATOM 422 N PRO A 28 -25.870 -8.017 -6.099 1.00 0.00 N ATOM 423 CA PRO A 28 -24.527 -8.202 -6.655 1.00 0.00 C ATOM 424 C PRO A 28 -23.756 -6.890 -6.758 1.00 0.00 C ATOM 425 O PRO A 28 -24.095 -6.021 -7.561 1.00 0.00 O ATOM 426 CB PRO A 28 -24.796 -8.775 -8.049 1.00 0.00 C ATOM 427 CG PRO A 28 -26.161 -8.292 -8.400 1.00 0.00 C ATOM 428 CD PRO A 28 -26.924 -8.230 -7.106 1.00 0.00 C ATOM 0 HA PRO A 28 -23.911 -8.845 -6.026 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.056 -8.427 -8.770 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.750 -9.864 -8.045 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.118 -7.312 -8.875 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.644 -8.967 -9.106 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.650 -7.417 -7.106 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.477 -9.151 -6.921 1.00 0.00 H new ATOM 436 N LYS A 29 -22.718 -6.754 -5.940 1.00 0.00 N ATOM 437 CA LYS A 29 -21.898 -5.549 -5.939 1.00 0.00 C ATOM 438 C LYS A 29 -20.663 -5.730 -6.816 1.00 0.00 C ATOM 439 O LYS A 29 -20.352 -6.842 -7.245 1.00 0.00 O ATOM 440 CB LYS A 29 -21.474 -5.196 -4.512 1.00 0.00 C ATOM 441 CG LYS A 29 -21.400 -3.701 -4.251 1.00 0.00 C ATOM 442 CD LYS A 29 -22.708 -3.167 -3.692 1.00 0.00 C ATOM 443 CE LYS A 29 -22.482 -1.946 -2.814 1.00 0.00 C ATOM 444 NZ LYS A 29 -22.320 -2.316 -1.381 1.00 0.00 N ATOM 0 H LYS A 29 -22.425 -7.464 -5.269 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.496 -4.734 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -22.179 -5.644 -3.811 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.499 -5.640 -4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.592 -3.493 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -21.160 -3.180 -5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -23.377 -2.907 -4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.202 -3.947 -3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.594 -1.413 -3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -23.324 -1.262 -2.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -22.899 -1.684 -0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -22.627 -3.300 -1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -21.320 -2.223 -1.109 1.00 0.00 H new ATOM 458 N PHE A 30 -19.962 -4.632 -7.079 1.00 0.00 N ATOM 459 CA PHE A 30 -18.761 -4.671 -7.905 1.00 0.00 C ATOM 460 C PHE A 30 -17.527 -4.296 -7.089 1.00 0.00 C ATOM 461 O PHE A 30 -17.559 -3.360 -6.289 1.00 0.00 O ATOM 462 CB PHE A 30 -18.905 -3.723 -9.097 1.00 0.00 C ATOM 463 CG PHE A 30 -19.648 -4.326 -10.255 1.00 0.00 C ATOM 464 CD1 PHE A 30 -20.986 -4.668 -10.135 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.010 -4.549 -11.464 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.671 -5.223 -11.199 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.691 -5.104 -12.532 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.023 -5.440 -12.399 1.00 0.00 C ATOM 0 H PHE A 30 -20.205 -3.704 -6.732 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.636 -5.690 -8.273 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.423 -2.821 -8.773 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.913 -3.418 -9.431 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.499 -4.499 -9.200 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.968 -4.286 -11.574 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.713 -5.487 -11.092 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.181 -5.274 -13.469 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.558 -5.872 -13.232 1.00 0.00 H new ATOM 478 N CYS A 31 -16.441 -5.033 -7.296 1.00 0.00 N ATOM 479 CA CYS A 31 -15.197 -4.780 -6.580 1.00 0.00 C ATOM 480 C CYS A 31 -14.538 -3.494 -7.072 1.00 0.00 C ATOM 481 O CYS A 31 -14.901 -2.960 -8.121 1.00 0.00 O ATOM 482 CB CYS A 31 -14.235 -5.957 -6.754 1.00 0.00 C ATOM 483 SG CYS A 31 -14.538 -7.339 -5.607 1.00 0.00 S ATOM 0 H CYS A 31 -16.398 -5.811 -7.954 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.433 -4.665 -5.522 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.309 -6.325 -7.777 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.214 -5.601 -6.616 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.152 -8.452 -6.157 1.00 0.00 H new ATOM 488 N ASP A 32 -13.569 -3.003 -6.308 1.00 0.00 N ATOM 489 CA ASP A 32 -12.858 -1.781 -6.666 1.00 0.00 C ATOM 490 C ASP A 32 -11.437 -2.093 -7.124 1.00 0.00 C ATOM 491 O ASP A 32 -10.779 -1.263 -7.752 1.00 0.00 O ATOM 492 CB ASP A 32 -12.824 -0.818 -5.478 1.00 0.00 C ATOM 493 CG ASP A 32 -12.722 0.631 -5.909 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.996 0.910 -6.887 1.00 0.00 O ATOM 495 OD2 ASP A 32 -13.368 1.487 -5.270 1.00 0.00 O ATOM 0 H ASP A 32 -13.258 -3.432 -5.437 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.391 -1.309 -7.491 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.725 -0.953 -4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.976 -1.064 -4.839 1.00 0.00 H new ATOM 500 N VAL A 33 -10.968 -3.296 -6.805 1.00 0.00 N ATOM 501 CA VAL A 33 -9.625 -3.718 -7.183 1.00 0.00 C ATOM 502 C VAL A 33 -9.656 -4.597 -8.429 1.00 0.00 C ATOM 503 O VAL A 33 -8.963 -4.326 -9.410 1.00 0.00 O ATOM 504 CB VAL A 33 -8.936 -4.489 -6.042 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.485 -4.778 -6.392 1.00 0.00 C ATOM 506 CG2 VAL A 33 -9.034 -3.710 -4.739 1.00 0.00 C ATOM 0 H VAL A 33 -11.499 -3.995 -6.286 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.057 -2.812 -7.394 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.448 -5.442 -5.909 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.015 -5.323 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.443 -5.379 -7.300 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.956 -3.839 -6.553 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.542 -4.269 -3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.548 -2.742 -4.857 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.083 -3.560 -4.483 1.00 0.00 H new ATOM 516 N CYS A 34 -10.465 -5.650 -8.383 1.00 0.00 N ATOM 517 CA CYS A 34 -10.587 -6.570 -9.507 1.00 0.00 C ATOM 518 C CYS A 34 -11.656 -6.093 -10.487 1.00 0.00 C ATOM 519 O CYS A 34 -11.524 -6.267 -11.698 1.00 0.00 O ATOM 520 CB CYS A 34 -10.929 -7.976 -9.008 1.00 0.00 C ATOM 521 SG CYS A 34 -12.665 -8.181 -8.496 1.00 0.00 S ATOM 0 H CYS A 34 -11.046 -5.887 -7.579 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.629 -6.599 -10.026 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.707 -8.694 -9.797 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.282 -8.218 -8.165 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.942 -9.447 -8.397 1.00 0.00 H new ATOM 526 N ALA A 35 -12.713 -5.489 -9.953 1.00 0.00 N ATOM 527 CA ALA A 35 -13.802 -4.984 -10.779 1.00 0.00 C ATOM 528 C ALA A 35 -14.676 -6.124 -11.292 1.00 0.00 C ATOM 529 O ALA A 35 -15.074 -6.138 -12.457 1.00 0.00 O ATOM 530 CB ALA A 35 -13.250 -4.175 -11.944 1.00 0.00 C ATOM 0 H ALA A 35 -12.838 -5.338 -8.952 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.422 -4.335 -10.161 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.075 -3.804 -12.553 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.674 -3.333 -11.561 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.606 -4.808 -12.554 1.00 0.00 H new ATOM 536 N ARG A 36 -14.970 -7.079 -10.415 1.00 0.00 N ATOM 537 CA ARG A 36 -15.795 -8.224 -10.780 1.00 0.00 C ATOM 538 C ARG A 36 -16.997 -8.347 -9.849 1.00 0.00 C ATOM 539 O ARG A 36 -16.852 -8.327 -8.627 1.00 0.00 O ATOM 540 CB ARG A 36 -14.968 -9.510 -10.736 1.00 0.00 C ATOM 541 CG ARG A 36 -13.820 -9.531 -11.732 1.00 0.00 C ATOM 542 CD ARG A 36 -14.278 -10.010 -13.101 1.00 0.00 C ATOM 543 NE ARG A 36 -13.162 -10.472 -13.921 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.268 -11.432 -14.834 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.434 -12.028 -15.041 1.00 0.00 N ATOM 546 NH2 ARG A 36 -12.207 -11.797 -15.541 1.00 0.00 N ATOM 0 H ARG A 36 -14.649 -7.082 -9.447 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.159 -8.069 -11.796 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.568 -9.640 -9.731 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.622 -10.360 -10.931 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.394 -8.531 -11.819 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.029 -10.184 -11.363 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.998 -10.819 -12.980 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.794 -9.199 -13.615 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.251 -10.034 -13.786 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.252 -11.750 -14.499 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.513 -12.764 -15.742 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.308 -11.341 -15.384 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.290 -12.534 -16.241 1.00 0.00 H new ATOM 560 N MET A 37 -18.183 -8.474 -10.435 1.00 0.00 N ATOM 561 CA MET A 37 -19.410 -8.601 -9.657 1.00 0.00 C ATOM 562 C MET A 37 -19.288 -9.722 -8.630 1.00 0.00 C ATOM 563 O MET A 37 -19.096 -10.885 -8.987 1.00 0.00 O ATOM 564 CB MET A 37 -20.599 -8.867 -10.581 1.00 0.00 C ATOM 565 CG MET A 37 -21.944 -8.553 -9.946 1.00 0.00 C ATOM 566 SD MET A 37 -23.183 -8.049 -11.155 1.00 0.00 S ATOM 567 CE MET A 37 -23.020 -9.354 -12.371 1.00 0.00 C ATOM 0 H MET A 37 -18.320 -8.492 -11.446 1.00 0.00 H new ATOM 0 HA MET A 37 -19.574 -7.663 -9.127 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.486 -8.271 -11.486 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.585 -9.914 -10.885 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.302 -9.432 -9.410 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.817 -7.760 -9.209 1.00 0.00 H new ATOM 0 HE1 MET A 37 -23.865 -9.318 -13.059 1.00 0.00 H new ATOM 0 HE2 MET A 37 -22.093 -9.219 -12.928 1.00 0.00 H new ATOM 0 HE3 MET A 37 -23.003 -10.321 -11.867 1.00 0.00 H new ATOM 577 N ILE A 38 -19.401 -9.365 -7.355 1.00 0.00 N ATOM 578 CA ILE A 38 -19.305 -10.342 -6.277 1.00 0.00 C ATOM 579 C ILE A 38 -20.612 -11.108 -6.112 1.00 0.00 C ATOM 580 O ILE A 38 -21.546 -10.633 -5.465 1.00 0.00 O ATOM 581 CB ILE A 38 -18.943 -9.670 -4.939 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.707 -8.784 -5.106 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.707 -10.721 -3.866 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.486 -7.832 -3.951 1.00 0.00 C ATOM 0 H ILE A 38 -19.559 -8.407 -7.043 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.512 -11.038 -6.551 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.777 -9.042 -4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.828 -9.418 -5.217 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.804 -8.209 -6.027 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.452 -10.231 -2.926 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.612 -11.314 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.888 -11.373 -4.169 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.593 -7.236 -4.137 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.349 -7.173 -3.853 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.357 -8.401 -3.030 1.00 0.00 H new ATOM 596 N VAL A 39 -20.673 -12.299 -6.699 1.00 0.00 N ATOM 597 CA VAL A 39 -21.865 -13.134 -6.614 1.00 0.00 C ATOM 598 C VAL A 39 -21.553 -14.472 -5.953 1.00 0.00 C ATOM 599 O VAL A 39 -22.435 -15.116 -5.383 1.00 0.00 O ATOM 600 CB VAL A 39 -22.470 -13.391 -8.007 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.439 -14.022 -8.930 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.707 -14.270 -7.896 1.00 0.00 C ATOM 0 H VAL A 39 -19.910 -12.707 -7.239 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.589 -12.592 -6.006 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.769 -12.435 -8.436 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -21.885 -14.196 -9.909 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.585 -13.352 -9.034 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.106 -14.971 -8.509 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.122 -14.442 -8.889 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.436 -15.225 -7.446 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.451 -13.774 -7.273 1.00 0.00 H new ATOM 612 N LEU A 40 -20.293 -14.885 -6.032 1.00 0.00 N ATOM 613 CA LEU A 40 -19.863 -16.148 -5.440 1.00 0.00 C ATOM 614 C LEU A 40 -19.971 -16.101 -3.920 1.00 0.00 C ATOM 615 O LEU A 40 -19.677 -15.081 -3.298 1.00 0.00 O ATOM 616 CB LEU A 40 -18.423 -16.462 -5.851 1.00 0.00 C ATOM 617 CG LEU A 40 -17.408 -15.335 -5.655 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.031 -15.905 -5.351 1.00 0.00 C ATOM 619 CD2 LEU A 40 -17.359 -14.442 -6.886 1.00 0.00 C ATOM 0 H LEU A 40 -19.551 -14.364 -6.500 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.520 -16.936 -5.808 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.086 -17.330 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.421 -16.747 -6.903 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.724 -14.730 -4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -15.321 -15.089 -5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.077 -16.502 -4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -15.706 -16.533 -6.180 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.632 -13.646 -6.729 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.067 -15.034 -7.754 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -18.343 -14.006 -7.059 1.00 0.00 H new ATOM 631 N ASN A 41 -20.393 -17.213 -3.327 1.00 0.00 N ATOM 632 CA ASN A 41 -20.538 -17.300 -1.879 1.00 0.00 C ATOM 633 C ASN A 41 -21.720 -16.463 -1.399 1.00 0.00 C ATOM 634 O ASN A 41 -21.649 -15.807 -0.361 1.00 0.00 O ATOM 635 CB ASN A 41 -19.255 -16.835 -1.188 1.00 0.00 C ATOM 636 CG ASN A 41 -18.012 -17.450 -1.802 1.00 0.00 C ATOM 637 OD1 ASN A 41 -17.391 -16.866 -2.690 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.643 -18.635 -1.329 1.00 0.00 N ATOM 0 H ASN A 41 -20.641 -18.067 -3.827 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.725 -18.342 -1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -19.187 -15.749 -1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.301 -17.094 -0.130 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.814 -19.098 -1.703 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -18.188 -19.082 -0.592 1.00 0.00 H new ATOM 645 N ASN A 42 -22.807 -16.490 -2.164 1.00 0.00 N ATOM 646 CA ASN A 42 -24.004 -15.733 -1.818 1.00 0.00 C ATOM 647 C ASN A 42 -23.682 -14.251 -1.649 1.00 0.00 C ATOM 648 O ASN A 42 -24.180 -13.596 -0.733 1.00 0.00 O ATOM 649 CB ASN A 42 -24.625 -16.281 -0.531 1.00 0.00 C ATOM 650 CG ASN A 42 -25.120 -17.706 -0.690 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.310 -18.188 -1.806 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.332 -18.386 0.431 1.00 0.00 N ATOM 0 H ASN A 42 -22.883 -17.028 -3.027 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.719 -15.840 -2.634 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.887 -16.243 0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.455 -15.642 -0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -25.666 -19.349 0.388 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -25.161 -17.945 1.335 1.00 0.00 H new ATOM 659 N LYS A 43 -22.845 -13.729 -2.539 1.00 0.00 N ATOM 660 CA LYS A 43 -22.456 -12.324 -2.492 1.00 0.00 C ATOM 661 C LYS A 43 -21.721 -12.007 -1.194 1.00 0.00 C ATOM 662 O LYS A 43 -21.934 -10.957 -0.588 1.00 0.00 O ATOM 663 CB LYS A 43 -23.689 -11.428 -2.624 1.00 0.00 C ATOM 664 CG LYS A 43 -24.311 -11.448 -4.009 1.00 0.00 C ATOM 665 CD LYS A 43 -25.786 -11.086 -3.964 1.00 0.00 C ATOM 666 CE LYS A 43 -26.496 -11.478 -5.251 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.977 -11.404 -5.112 1.00 0.00 N ATOM 0 H LYS A 43 -22.423 -14.258 -3.302 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.783 -12.131 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.436 -11.743 -1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.412 -10.404 -2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.783 -10.747 -4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.192 -12.439 -4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.259 -11.587 -3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.894 -10.014 -3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.174 -10.820 -6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.208 -12.491 -5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.378 -10.902 -5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -28.370 -12.366 -5.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -28.219 -10.892 -4.239 1.00 0.00 H new ATOM 681 N PHE A 44 -20.852 -12.920 -0.772 1.00 0.00 N ATOM 682 CA PHE A 44 -20.084 -12.737 0.454 1.00 0.00 C ATOM 683 C PHE A 44 -18.667 -12.265 0.142 1.00 0.00 C ATOM 684 O PHE A 44 -17.895 -12.968 -0.508 1.00 0.00 O ATOM 685 CB PHE A 44 -20.035 -14.043 1.249 1.00 0.00 C ATOM 686 CG PHE A 44 -18.928 -14.086 2.263 1.00 0.00 C ATOM 687 CD1 PHE A 44 -19.092 -13.511 3.513 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.722 -14.701 1.966 1.00 0.00 C ATOM 689 CE1 PHE A 44 -18.075 -13.549 4.448 1.00 0.00 C ATOM 690 CE2 PHE A 44 -16.702 -14.742 2.897 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.878 -14.165 4.139 1.00 0.00 C ATOM 0 H PHE A 44 -20.662 -13.794 -1.262 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.579 -11.973 1.053 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.989 -14.185 1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.915 -14.876 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -20.026 -13.027 3.760 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.578 -15.153 0.996 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -18.216 -13.098 5.419 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.767 -15.225 2.653 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.081 -14.195 4.867 1.00 0.00 H new ATOM 701 N GLY A 45 -18.333 -11.066 0.612 1.00 0.00 N ATOM 702 CA GLY A 45 -17.010 -10.519 0.374 1.00 0.00 C ATOM 703 C GLY A 45 -16.454 -9.799 1.586 1.00 0.00 C ATOM 704 O GLY A 45 -16.387 -10.366 2.678 1.00 0.00 O ATOM 0 H GLY A 45 -18.955 -10.465 1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.333 -11.325 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.052 -9.828 -0.468 1.00 0.00 H new ATOM 708 N LEU A 46 -16.051 -8.548 1.396 1.00 0.00 N ATOM 709 CA LEU A 46 -15.495 -7.749 2.483 1.00 0.00 C ATOM 710 C LEU A 46 -15.860 -6.277 2.319 1.00 0.00 C ATOM 711 O LEU A 46 -15.467 -5.635 1.345 1.00 0.00 O ATOM 712 CB LEU A 46 -13.974 -7.907 2.532 1.00 0.00 C ATOM 713 CG LEU A 46 -13.455 -9.257 3.028 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.943 -9.331 2.890 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.873 -9.491 4.473 1.00 0.00 C ATOM 0 H LEU A 46 -16.099 -8.064 0.499 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.922 -8.108 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.578 -7.734 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.568 -7.126 3.175 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.894 -10.042 2.412 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.592 -10.299 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.667 -9.210 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.484 -8.538 3.480 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.495 -10.456 4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.463 -8.701 5.103 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.961 -9.483 4.543 1.00 0.00 H new ATOM 727 N ARG A 47 -16.612 -5.749 3.279 1.00 0.00 N ATOM 728 CA ARG A 47 -17.029 -4.352 3.242 1.00 0.00 C ATOM 729 C ARG A 47 -16.291 -3.536 4.299 1.00 0.00 C ATOM 730 O ARG A 47 -16.244 -3.915 5.470 1.00 0.00 O ATOM 731 CB ARG A 47 -18.539 -4.243 3.460 1.00 0.00 C ATOM 732 CG ARG A 47 -19.062 -2.817 3.398 1.00 0.00 C ATOM 733 CD ARG A 47 -19.402 -2.410 1.972 1.00 0.00 C ATOM 734 NE ARG A 47 -20.409 -1.353 1.931 1.00 0.00 N ATOM 735 CZ ARG A 47 -21.653 -1.505 2.372 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.040 -2.664 2.886 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.511 -0.496 2.300 1.00 0.00 N ATOM 0 H ARG A 47 -16.945 -6.267 4.092 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.781 -3.950 2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.051 -4.842 2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.789 -4.671 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -19.949 -2.726 4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.314 -2.136 3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -18.498 -2.070 1.467 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -19.766 -3.279 1.424 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.143 -0.448 1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -21.382 -3.441 2.944 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -22.996 -2.778 3.224 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.216 0.397 1.906 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.466 -0.613 2.639 1.00 0.00 H new ATOM 751 N CYS A 48 -15.716 -2.415 3.878 1.00 0.00 N ATOM 752 CA CYS A 48 -14.979 -1.545 4.787 1.00 0.00 C ATOM 753 C CYS A 48 -15.932 -0.658 5.583 1.00 0.00 C ATOM 754 O CYS A 48 -16.807 -0.001 5.017 1.00 0.00 O ATOM 755 CB CYS A 48 -13.990 -0.677 4.006 1.00 0.00 C ATOM 756 SG CYS A 48 -12.606 -0.044 5.007 1.00 0.00 S ATOM 0 H CYS A 48 -15.746 -2.087 2.913 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.427 -2.175 5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.588 -1.259 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.527 0.167 3.573 1.00 0.00 H new ATOM 0 HG CYS A 48 -11.610 0.260 4.228 1.00 0.00 H new ATOM 761 N LYS A 49 -15.757 -0.643 6.900 1.00 0.00 N ATOM 762 CA LYS A 49 -16.599 0.163 7.775 1.00 0.00 C ATOM 763 C LYS A 49 -16.135 1.616 7.789 1.00 0.00 C ATOM 764 O LYS A 49 -16.527 2.394 8.658 1.00 0.00 O ATOM 765 CB LYS A 49 -16.581 -0.402 9.197 1.00 0.00 C ATOM 766 CG LYS A 49 -17.871 -0.164 9.963 1.00 0.00 C ATOM 767 CD LYS A 49 -17.748 -0.601 11.413 1.00 0.00 C ATOM 768 CE LYS A 49 -16.930 0.390 12.227 1.00 0.00 C ATOM 769 NZ LYS A 49 -17.660 1.671 12.437 1.00 0.00 N ATOM 0 H LYS A 49 -15.039 -1.181 7.385 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.618 0.128 7.390 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.388 -1.474 9.151 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.754 0.047 9.747 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -18.130 0.894 9.922 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.685 -0.710 9.485 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -18.742 -0.699 11.850 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -17.281 -1.585 11.459 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.683 -0.050 13.193 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.987 0.588 11.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.206 2.208 13.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -17.637 2.231 11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.648 1.470 12.693 1.00 0.00 H new ATOM 783 N ASN A 50 -15.300 1.975 6.820 1.00 0.00 N ATOM 784 CA ASN A 50 -14.783 3.335 6.720 1.00 0.00 C ATOM 785 C ASN A 50 -15.118 3.946 5.363 1.00 0.00 C ATOM 786 O ASN A 50 -15.752 4.998 5.282 1.00 0.00 O ATOM 787 CB ASN A 50 -13.269 3.345 6.938 1.00 0.00 C ATOM 788 CG ASN A 50 -12.880 2.861 8.321 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.629 3.032 9.284 1.00 0.00 O ATOM 790 ND2 ASN A 50 -11.705 2.252 8.426 1.00 0.00 N ATOM 0 H ASN A 50 -14.967 1.343 6.092 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.258 3.936 7.496 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.793 2.714 6.188 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.890 4.356 6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.390 1.904 9.332 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.117 2.132 7.601 1.00 0.00 H new ATOM 797 N CYS A 51 -14.686 3.279 4.297 1.00 0.00 N ATOM 798 CA CYS A 51 -14.939 3.754 2.943 1.00 0.00 C ATOM 799 C CYS A 51 -16.145 3.046 2.334 1.00 0.00 C ATOM 800 O CYS A 51 -16.724 3.513 1.352 1.00 0.00 O ATOM 801 CB CYS A 51 -13.706 3.532 2.064 1.00 0.00 C ATOM 802 SG CYS A 51 -13.132 1.804 2.011 1.00 0.00 S ATOM 0 H CYS A 51 -14.159 2.407 4.346 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.154 4.821 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -13.933 3.860 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -12.895 4.162 2.429 1.00 0.00 H new ATOM 0 HG CYS A 51 -12.833 1.409 3.213 1.00 0.00 H new ATOM 807 N LYS A 52 -16.521 1.916 2.923 1.00 0.00 N ATOM 808 CA LYS A 52 -17.659 1.142 2.442 1.00 0.00 C ATOM 809 C LYS A 52 -17.388 0.587 1.047 1.00 0.00 C ATOM 810 O LYS A 52 -18.191 0.763 0.130 1.00 0.00 O ATOM 811 CB LYS A 52 -18.919 2.010 2.421 1.00 0.00 C ATOM 812 CG LYS A 52 -19.263 2.615 3.771 1.00 0.00 C ATOM 813 CD LYS A 52 -19.726 1.555 4.756 1.00 0.00 C ATOM 814 CE LYS A 52 -21.206 1.248 4.589 1.00 0.00 C ATOM 815 NZ LYS A 52 -22.056 2.148 5.416 1.00 0.00 N ATOM 0 H LYS A 52 -16.053 1.515 3.736 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.813 0.305 3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.785 2.813 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.760 1.407 2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.390 3.130 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -20.045 3.364 3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -19.146 0.644 4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -19.536 1.895 5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -21.482 1.351 3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.396 0.212 4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -23.058 1.907 5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -21.811 2.032 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -21.894 3.135 5.132 1.00 0.00 H new ATOM 829 N THR A 53 -16.252 -0.086 0.893 1.00 0.00 N ATOM 830 CA THR A 53 -15.876 -0.668 -0.389 1.00 0.00 C ATOM 831 C THR A 53 -16.030 -2.184 -0.372 1.00 0.00 C ATOM 832 O THR A 53 -15.703 -2.840 0.616 1.00 0.00 O ATOM 833 CB THR A 53 -14.424 -0.315 -0.762 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.213 -0.525 -2.162 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.441 -1.158 0.036 1.00 0.00 C ATOM 0 H THR A 53 -15.576 -0.241 1.641 1.00 0.00 H new ATOM 0 HA THR A 53 -16.548 -0.246 -1.136 1.00 0.00 H new ATOM 0 HB THR A 53 -14.256 0.735 -0.523 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.288 -0.297 -2.391 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.422 -0.891 -0.244 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.585 -0.974 1.101 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.611 -2.214 -0.176 1.00 0.00 H new ATOM 843 N ASN A 54 -16.531 -2.737 -1.472 1.00 0.00 N ATOM 844 CA ASN A 54 -16.729 -4.177 -1.583 1.00 0.00 C ATOM 845 C ASN A 54 -15.556 -4.833 -2.305 1.00 0.00 C ATOM 846 O ASN A 54 -15.245 -4.488 -3.446 1.00 0.00 O ATOM 847 CB ASN A 54 -18.032 -4.479 -2.325 1.00 0.00 C ATOM 848 CG ASN A 54 -19.233 -3.820 -1.675 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.374 -2.515 -1.877 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -20.026 -4.476 -0.999 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.807 -2.209 -2.300 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.789 -4.589 -0.575 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.947 -4.137 -3.356 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.186 -5.557 -2.358 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.879 -5.477 -0.870 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.829 -4.018 -0.568 1.00 0.00 H new ATOM 857 N ILE A 55 -14.909 -5.780 -1.634 1.00 0.00 N ATOM 858 CA ILE A 55 -13.772 -6.485 -2.212 1.00 0.00 C ATOM 859 C ILE A 55 -13.768 -7.953 -1.800 1.00 0.00 C ATOM 860 O ILE A 55 -14.147 -8.296 -0.679 1.00 0.00 O ATOM 861 CB ILE A 55 -12.438 -5.842 -1.792 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.335 -5.780 -0.267 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.307 -4.451 -2.394 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.951 -5.427 0.232 1.00 0.00 C ATOM 0 H ILE A 55 -15.153 -6.077 -0.689 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.875 -6.414 -3.295 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.621 -6.457 -2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.046 -5.044 0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.627 -6.745 0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.359 -4.010 -2.088 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.341 -4.520 -3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.128 -3.825 -2.045 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.953 -5.401 1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.238 -6.176 -0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.664 -4.449 -0.154 1.00 0.00 H new ATOM 876 N HIS A 56 -13.336 -8.818 -2.713 1.00 0.00 N ATOM 877 CA HIS A 56 -13.280 -10.250 -2.443 1.00 0.00 C ATOM 878 C HIS A 56 -12.258 -10.558 -1.353 1.00 0.00 C ATOM 879 O HIS A 56 -11.388 -9.740 -1.057 1.00 0.00 O ATOM 880 CB HIS A 56 -12.930 -11.017 -3.719 1.00 0.00 C ATOM 881 CG HIS A 56 -14.073 -11.134 -4.680 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.034 -10.624 -5.960 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.290 -11.709 -4.542 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.179 -10.878 -6.568 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.959 -11.536 -5.729 1.00 0.00 N ATOM 0 H HIS A 56 -13.020 -8.552 -3.646 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.263 -10.568 -2.095 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.098 -10.519 -4.216 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.588 -12.017 -3.450 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.244 -10.128 -6.373 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.665 -12.211 -3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.434 -10.596 -7.579 1.00 0.00 H new ATOM 893 N GLU A 57 -12.370 -11.743 -0.761 1.00 0.00 N ATOM 894 CA GLU A 57 -11.456 -12.157 0.297 1.00 0.00 C ATOM 895 C GLU A 57 -10.006 -12.056 -0.167 1.00 0.00 C ATOM 896 O GLU A 57 -9.082 -12.030 0.647 1.00 0.00 O ATOM 897 CB GLU A 57 -11.764 -13.591 0.735 1.00 0.00 C ATOM 898 CG GLU A 57 -11.356 -13.890 2.168 1.00 0.00 C ATOM 899 CD GLU A 57 -9.939 -14.421 2.272 1.00 0.00 C ATOM 900 OE1 GLU A 57 -9.760 -15.653 2.172 1.00 0.00 O ATOM 901 OE2 GLU A 57 -9.011 -13.606 2.453 1.00 0.00 O ATOM 0 H GLU A 57 -13.084 -12.433 -0.996 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.596 -11.487 1.146 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.833 -13.774 0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.251 -14.284 0.068 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.444 -12.982 2.764 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.045 -14.619 2.594 1.00 0.00 H new ATOM 908 N HIS A 58 -9.813 -12.000 -1.481 1.00 0.00 N ATOM 909 CA HIS A 58 -8.476 -11.902 -2.054 1.00 0.00 C ATOM 910 C HIS A 58 -8.189 -10.479 -2.524 1.00 0.00 C ATOM 911 O HIS A 58 -7.033 -10.062 -2.605 1.00 0.00 O ATOM 912 CB HIS A 58 -8.326 -12.877 -3.222 1.00 0.00 C ATOM 913 CG HIS A 58 -8.925 -14.224 -2.958 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.097 -14.654 -3.544 1.00 0.00 N ATOM 915 CD2 HIS A 58 -8.506 -15.240 -2.168 1.00 0.00 C ATOM 916 CE1 HIS A 58 -10.374 -15.876 -3.123 1.00 0.00 C ATOM 917 NE2 HIS A 58 -9.424 -16.254 -2.288 1.00 0.00 N ATOM 0 H HIS A 58 -10.566 -12.021 -2.169 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.755 -12.162 -1.279 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -8.796 -12.447 -4.106 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -7.267 -12.998 -3.450 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -7.615 -15.251 -1.557 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.232 -16.465 -3.413 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -9.379 -17.154 -1.809 1.00 0.00 H new ATOM 925 N CYS A 59 -9.248 -9.739 -2.833 1.00 0.00 N ATOM 926 CA CYS A 59 -9.111 -8.363 -3.296 1.00 0.00 C ATOM 927 C CYS A 59 -8.754 -7.433 -2.141 1.00 0.00 C ATOM 928 O CYS A 59 -8.678 -6.217 -2.311 1.00 0.00 O ATOM 929 CB CYS A 59 -10.408 -7.895 -3.960 1.00 0.00 C ATOM 930 SG CYS A 59 -10.788 -8.739 -5.529 1.00 0.00 S ATOM 0 H CYS A 59 -10.211 -10.069 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.304 -8.331 -4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.235 -8.050 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.343 -6.823 -4.143 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.556 -7.982 -6.254 1.00 0.00 H new ATOM 935 N GLN A 60 -8.535 -8.015 -0.966 1.00 0.00 N ATOM 936 CA GLN A 60 -8.185 -7.239 0.217 1.00 0.00 C ATOM 937 C GLN A 60 -6.673 -7.189 0.409 1.00 0.00 C ATOM 938 O GLN A 60 -6.138 -6.224 0.954 1.00 0.00 O ATOM 939 CB GLN A 60 -8.849 -7.836 1.459 1.00 0.00 C ATOM 940 CG GLN A 60 -8.101 -9.027 2.036 1.00 0.00 C ATOM 941 CD GLN A 60 -8.645 -9.462 3.382 1.00 0.00 C ATOM 942 OE1 GLN A 60 -9.243 -10.647 3.425 1.00 0.00 O flip ATOM 943 NE2 GLN A 60 -8.529 -8.741 4.374 1.00 0.00 N flip ATOM 0 H GLN A 60 -8.594 -9.021 -0.808 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.548 -6.221 0.073 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.931 -7.064 2.224 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.864 -8.143 1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.161 -9.862 1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.046 -8.773 2.140 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.062 -7.838 4.296 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.900 -9.047 5.273 1.00 0.00 H new ATOM 952 N SER A 61 -5.989 -8.236 -0.043 1.00 0.00 N ATOM 953 CA SER A 61 -4.539 -8.313 0.083 1.00 0.00 C ATOM 954 C SER A 61 -3.866 -7.179 -0.684 1.00 0.00 C ATOM 955 O SER A 61 -2.826 -6.665 -0.270 1.00 0.00 O ATOM 956 CB SER A 61 -4.032 -9.662 -0.431 1.00 0.00 C ATOM 957 OG SER A 61 -2.617 -9.686 -0.491 1.00 0.00 O ATOM 0 H SER A 61 -6.416 -9.042 -0.499 1.00 0.00 H new ATOM 0 HA SER A 61 -4.285 -8.215 1.139 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.385 -10.460 0.223 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.444 -9.856 -1.421 1.00 0.00 H new ATOM 0 HG SER A 61 -2.318 -10.559 -0.821 1.00 0.00 H new ATOM 963 N TYR A 62 -4.466 -6.793 -1.804 1.00 0.00 N ATOM 964 CA TYR A 62 -3.925 -5.721 -2.632 1.00 0.00 C ATOM 965 C TYR A 62 -4.120 -4.364 -1.962 1.00 0.00 C ATOM 966 O TYR A 62 -3.203 -3.544 -1.915 1.00 0.00 O ATOM 967 CB TYR A 62 -4.593 -5.723 -4.008 1.00 0.00 C ATOM 968 CG TYR A 62 -4.827 -7.109 -4.565 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.763 -7.967 -4.817 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.112 -7.562 -4.838 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.972 -9.233 -5.327 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.330 -8.828 -5.347 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.257 -9.660 -5.590 1.00 0.00 C ATOM 974 OH TYR A 62 -5.469 -10.921 -6.096 1.00 0.00 O ATOM 0 H TYR A 62 -5.328 -7.206 -2.160 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.856 -5.896 -2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.548 -5.202 -3.940 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.972 -5.160 -4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.755 -7.638 -4.610 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.955 -6.914 -4.649 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.133 -9.886 -5.519 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.335 -9.164 -5.553 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.430 -11.065 -6.223 1.00 0.00 H new ATOM 984 N VAL A 63 -5.322 -4.135 -1.443 1.00 0.00 N ATOM 985 CA VAL A 63 -5.639 -2.879 -0.774 1.00 0.00 C ATOM 986 C VAL A 63 -5.026 -2.830 0.621 1.00 0.00 C ATOM 987 O VAL A 63 -4.764 -1.753 1.156 1.00 0.00 O ATOM 988 CB VAL A 63 -7.161 -2.672 -0.661 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.829 -2.867 -2.013 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.752 -3.616 0.375 1.00 0.00 C ATOM 0 H VAL A 63 -6.092 -4.803 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.215 -2.080 -1.383 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.347 -1.649 -0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.904 -2.717 -1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.427 -2.146 -2.725 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.636 -3.878 -2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.828 -3.456 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.556 -4.647 0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.296 -3.422 1.346 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.799 -4.003 1.204 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.216 -4.092 2.537 1.00 0.00 C ATOM 1002 C GLU A 64 -3.156 -3.013 2.742 1.00 0.00 C ATOM 1003 O GLU A 64 -3.048 -2.432 3.821 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.599 -5.476 2.756 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.546 -6.467 3.411 1.00 0.00 C ATOM 1006 CD GLU A 64 -4.529 -6.379 4.925 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -3.422 -6.358 5.504 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -5.620 -6.332 5.530 1.00 0.00 O ATOM 0 H GLU A 64 -5.010 -4.904 0.774 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.013 -3.937 3.265 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.275 -5.876 1.795 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.708 -5.374 3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.559 -6.287 3.052 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.275 -7.478 3.107 1.00 0.00 H new ATOM 1015 N MET A 65 -2.377 -2.752 1.697 1.00 0.00 N ATOM 1016 CA MET A 65 -1.327 -1.742 1.761 1.00 0.00 C ATOM 1017 C MET A 65 -1.887 -0.355 1.463 1.00 0.00 C ATOM 1018 O MET A 65 -1.419 0.643 2.010 1.00 0.00 O ATOM 1019 CB MET A 65 -0.207 -2.077 0.773 1.00 0.00 C ATOM 1020 CG MET A 65 0.847 -0.988 0.659 1.00 0.00 C ATOM 1021 SD MET A 65 0.404 0.285 -0.539 1.00 0.00 S ATOM 1022 CE MET A 65 1.406 -0.205 -1.941 1.00 0.00 C ATOM 0 H MET A 65 -2.453 -3.225 0.797 1.00 0.00 H new ATOM 0 HA MET A 65 -0.921 -1.740 2.772 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.273 -3.005 1.082 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.642 -2.255 -0.210 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.994 -0.527 1.636 1.00 0.00 H new ATOM 0 HG3 MET A 65 1.798 -1.437 0.372 1.00 0.00 H new ATOM 0 HE1 MET A 65 1.242 0.488 -2.766 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.459 -0.190 -1.659 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.128 -1.212 -2.253 1.00 0.00 H new ATOM 1032 N GLN A 66 -2.890 -0.302 0.592 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.512 0.964 0.222 1.00 0.00 C ATOM 1034 C GLN A 66 -4.081 1.671 1.447 1.00 0.00 C ATOM 1035 O GLN A 66 -4.402 1.033 2.450 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.619 0.730 -0.807 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.197 2.014 -1.381 1.00 0.00 C ATOM 1038 CD GLN A 66 -6.524 1.794 -2.081 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -7.540 2.383 -1.709 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -6.523 0.943 -3.100 1.00 0.00 N ATOM 0 H GLN A 66 -3.289 -1.120 0.130 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.745 1.602 -0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.224 0.123 -1.622 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.421 0.156 -0.342 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.330 2.739 -0.578 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.486 2.445 -2.086 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.658 0.477 -3.374 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -7.387 0.755 -3.609 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.204 2.991 1.359 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.733 3.784 2.462 1.00 0.00 C ATOM 1051 C ARG A 67 -6.243 3.962 2.328 1.00 0.00 C ATOM 1052 O ARG A 67 -6.777 4.014 1.220 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.050 5.152 2.508 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.353 6.026 1.302 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.236 7.025 1.043 1.00 0.00 C ATOM 1056 NE ARG A 67 -2.081 6.401 0.403 1.00 0.00 N ATOM 1057 CZ ARG A 67 -0.829 6.804 0.593 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -0.573 7.824 1.400 1.00 0.00 N ATOM 1059 NH2 ARG A 67 0.169 6.186 -0.025 1.00 0.00 N ATOM 0 H ARG A 67 -3.945 3.534 0.535 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.528 3.251 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.363 5.674 3.412 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.972 5.008 2.580 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.492 5.398 0.422 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.289 6.560 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.610 7.830 0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.928 7.477 1.986 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.244 5.613 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.338 8.301 1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 67 0.389 8.131 1.544 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.024 5.401 -0.647 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.130 6.496 0.121 1.00 0.00 H new ATOM 1073 N CYS A 68 -6.925 4.055 3.465 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.373 4.226 3.476 1.00 0.00 C ATOM 1075 C CYS A 68 -8.746 5.701 3.587 1.00 0.00 C ATOM 1076 O CYS A 68 -8.305 6.396 4.503 1.00 0.00 O ATOM 1077 CB CYS A 68 -8.991 3.443 4.637 1.00 0.00 C ATOM 1078 SG CYS A 68 -10.812 3.473 4.667 1.00 0.00 S ATOM 0 H CYS A 68 -6.498 4.015 4.390 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.767 3.840 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.656 2.407 4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.616 3.850 5.576 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.274 2.842 3.628 1.00 0.00 H new