USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 378 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 35 CYS SG : rot 122:sc= -1.08 USER MOD Set 1.2: A 36 HIS : no HE2:sc= -2.17 X(o=-6.8,f=-6.5) USER MOD Set 1.3: A 37 CYS SG : rot 180:sc= 0.352 USER MOD Set 1.4: A 61 CYS SG : rot 124:sc= 0.776 USER MOD Set 1.5: A 64 CYS SG : rot -80:sc= -4.67! USER MOD Set 2.1: A 18 CYS SG : rot 149:sc= 0.981 USER MOD Set 2.2: A 21 CYS SG : rot -67:sc= -0.649 USER MOD Set 2.3: A 45 HIS : no HD1:sc= -2.42 X(o=-3.4,f=-3.5!) USER MOD Set 2.4: A 48 CYS SG : rot -170:sc= -1.33 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 23 CYS SG : rot 56:sc= 0.0203 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 35:sc= 0.323 USER MOD Single : A 42 HIS : no HD1:sc= -4.89! C(o=-4.9!,f=-5.2!) USER MOD Single : A 46 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.29) USER MOD Single : A 50 GLN : amide:sc= -1.31 K(o=-1.3,f=-4.9!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -177:sc= -0.0146 USER MOD Single : A 58 THR OG1 : rot -97:sc= 0.0103 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -10.547 -8.852 -6.807 1.00 0.00 N ATOM 178 CA ASP A 16 -9.578 -7.998 -6.130 1.00 0.00 C ATOM 179 C ASP A 16 -9.871 -6.525 -6.396 1.00 0.00 C ATOM 180 O ASP A 16 -10.125 -6.129 -7.534 1.00 0.00 O ATOM 181 CB ASP A 16 -8.159 -8.339 -6.589 1.00 0.00 C ATOM 182 CG ASP A 16 -7.933 -9.833 -6.712 1.00 0.00 C ATOM 183 OD1 ASP A 16 -8.257 -10.395 -7.779 1.00 0.00 O ATOM 184 OD2 ASP A 16 -7.434 -10.441 -5.742 1.00 0.00 O ATOM 0 HA ASP A 16 -9.659 -8.178 -5.058 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.968 -7.865 -7.552 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.442 -7.923 -5.881 1.00 0.00 H new ATOM 189 N ILE A 17 -9.837 -5.720 -5.340 1.00 0.00 N ATOM 190 CA ILE A 17 -10.099 -4.291 -5.460 1.00 0.00 C ATOM 191 C ILE A 17 -9.151 -3.482 -4.582 1.00 0.00 C ATOM 192 O ILE A 17 -8.476 -4.030 -3.709 1.00 0.00 O ATOM 193 CB ILE A 17 -11.552 -3.952 -5.076 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.831 -4.367 -3.631 1.00 0.00 C ATOM 195 CG2 ILE A 17 -12.524 -4.634 -6.027 1.00 0.00 C ATOM 196 CD1 ILE A 17 -12.884 -3.521 -2.951 1.00 0.00 C ATOM 0 H ILE A 17 -9.631 -6.033 -4.391 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.936 -4.027 -6.505 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.692 -2.874 -5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.149 -5.409 -3.616 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.905 -4.308 -3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.546 -4.385 -5.743 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.337 -4.292 -7.045 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.386 -5.714 -5.976 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.030 -3.873 -1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -12.559 -2.481 -2.934 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.823 -3.599 -3.499 1.00 0.00 H new ATOM 208 N CYS A 18 -9.105 -2.175 -4.818 1.00 0.00 N ATOM 209 CA CYS A 18 -8.241 -1.289 -4.048 1.00 0.00 C ATOM 210 C CYS A 18 -8.297 -1.630 -2.562 1.00 0.00 C ATOM 211 O CYS A 18 -9.188 -2.351 -2.113 1.00 0.00 O ATOM 212 CB CYS A 18 -8.649 0.170 -4.264 1.00 0.00 C ATOM 213 SG CYS A 18 -7.399 1.379 -3.723 1.00 0.00 S ATOM 0 H CYS A 18 -9.656 -1.706 -5.537 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.217 -1.428 -4.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.855 0.326 -5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.579 0.360 -3.727 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.468 2.439 -4.472 1.00 0.00 H new ATOM 218 N ARG A 19 -7.340 -1.106 -1.803 1.00 0.00 N ATOM 219 CA ARG A 19 -7.280 -1.355 -0.368 1.00 0.00 C ATOM 220 C ARG A 19 -7.479 -0.061 0.417 1.00 0.00 C ATOM 221 O ARG A 19 -7.883 -0.086 1.580 1.00 0.00 O ATOM 222 CB ARG A 19 -5.939 -1.989 0.005 1.00 0.00 C ATOM 223 CG ARG A 19 -4.811 -0.982 0.160 1.00 0.00 C ATOM 224 CD ARG A 19 -3.598 -1.603 0.836 1.00 0.00 C ATOM 225 NE ARG A 19 -2.754 -0.597 1.476 1.00 0.00 N ATOM 226 CZ ARG A 19 -1.785 -0.891 2.336 1.00 0.00 C ATOM 227 NH1 ARG A 19 -1.539 -2.154 2.657 1.00 0.00 N ATOM 228 NH2 ARG A 19 -1.059 0.079 2.876 1.00 0.00 N ATOM 0 H ARG A 19 -6.595 -0.506 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.084 -2.044 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.054 -2.539 0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.664 -2.714 -0.761 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.526 -0.599 -0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.159 -0.131 0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.929 -2.326 1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.013 -2.151 0.098 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.917 0.384 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.094 -2.903 2.243 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.794 -2.377 3.318 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.245 1.052 2.631 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.315 -0.148 3.536 1.00 0.00 H new ATOM 242 N ILE A 20 -7.193 1.065 -0.227 1.00 0.00 N ATOM 243 CA ILE A 20 -7.342 2.368 0.411 1.00 0.00 C ATOM 244 C ILE A 20 -8.752 2.916 0.220 1.00 0.00 C ATOM 245 O ILE A 20 -9.360 3.438 1.155 1.00 0.00 O ATOM 246 CB ILE A 20 -6.328 3.385 -0.144 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.899 2.936 0.168 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.593 4.767 0.435 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.892 3.351 -0.882 1.00 0.00 C ATOM 0 H ILE A 20 -6.857 1.102 -1.189 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.153 2.222 1.475 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.444 3.437 -1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.599 3.349 1.131 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.881 1.851 0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.868 5.475 0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.600 5.087 0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.501 4.730 1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.901 2.999 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.168 2.916 -1.843 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.881 4.438 -0.966 1.00 0.00 H new ATOM 261 N CYS A 21 -9.269 2.792 -0.999 1.00 0.00 N ATOM 262 CA CYS A 21 -10.608 3.274 -1.314 1.00 0.00 C ATOM 263 C CYS A 21 -11.580 2.109 -1.477 1.00 0.00 C ATOM 264 O CYS A 21 -12.790 2.269 -1.315 1.00 0.00 O ATOM 265 CB CYS A 21 -10.583 4.114 -2.592 1.00 0.00 C ATOM 266 SG CYS A 21 -10.424 3.137 -4.122 1.00 0.00 S ATOM 0 H CYS A 21 -8.780 2.362 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.948 3.896 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.498 4.704 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.753 4.818 -2.535 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.252 2.575 -4.158 1.00 0.00 H new ATOM 271 N HIS A 22 -11.042 0.937 -1.799 1.00 0.00 N ATOM 272 CA HIS A 22 -11.861 -0.256 -1.983 1.00 0.00 C ATOM 273 C HIS A 22 -12.832 -0.074 -3.146 1.00 0.00 C ATOM 274 O HIS A 22 -14.043 -0.235 -2.987 1.00 0.00 O ATOM 275 CB HIS A 22 -12.635 -0.572 -0.702 1.00 0.00 C ATOM 276 CG HIS A 22 -11.771 -1.090 0.406 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.650 -0.457 1.625 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.985 -2.190 0.476 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.826 -1.143 2.396 1.00 0.00 C ATOM 280 NE2 HIS A 22 -10.408 -2.200 1.722 1.00 0.00 N ATOM 0 H HIS A 22 -10.043 0.788 -1.938 1.00 0.00 H new ATOM 0 HA HIS A 22 -11.198 -1.090 -2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.145 0.330 -0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -13.406 -1.309 -0.925 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.839 -2.923 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.542 -0.884 3.405 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.762 -2.908 2.071 1.00 0.00 H new ATOM 288 N CYS A 23 -12.294 0.264 -4.312 1.00 0.00 N ATOM 289 CA CYS A 23 -13.113 0.470 -5.501 1.00 0.00 C ATOM 290 C CYS A 23 -12.516 -0.254 -6.704 1.00 0.00 C ATOM 291 O CYS A 23 -11.321 -0.546 -6.735 1.00 0.00 O ATOM 292 CB CYS A 23 -13.244 1.963 -5.803 1.00 0.00 C ATOM 293 SG CYS A 23 -14.218 2.879 -4.586 1.00 0.00 S ATOM 0 H CYS A 23 -11.294 0.401 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 23 -14.103 0.058 -5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.247 2.400 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.701 2.085 -6.785 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.716 2.694 -3.401 1.00 0.00 H new ATOM 299 N GLU A 24 -13.358 -0.542 -7.692 1.00 0.00 N ATOM 300 CA GLU A 24 -12.913 -1.234 -8.896 1.00 0.00 C ATOM 301 C GLU A 24 -11.676 -0.562 -9.485 1.00 0.00 C ATOM 302 O GLU A 24 -11.513 0.653 -9.390 1.00 0.00 O ATOM 303 CB GLU A 24 -14.034 -1.265 -9.937 1.00 0.00 C ATOM 304 CG GLU A 24 -14.957 -2.464 -9.803 1.00 0.00 C ATOM 305 CD GLU A 24 -15.939 -2.319 -8.656 1.00 0.00 C ATOM 306 OE1 GLU A 24 -16.346 -1.175 -8.366 1.00 0.00 O ATOM 307 OE2 GLU A 24 -16.299 -3.349 -8.049 1.00 0.00 O ATOM 0 H GLU A 24 -14.351 -0.307 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.653 -2.256 -8.621 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.623 -0.352 -9.851 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.593 -1.267 -10.934 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.508 -2.599 -10.734 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.359 -3.363 -9.653 1.00 0.00 H new ATOM 314 N GLY A 25 -10.807 -1.364 -10.092 1.00 0.00 N ATOM 315 CA GLY A 25 -9.595 -0.830 -10.686 1.00 0.00 C ATOM 316 C GLY A 25 -9.855 -0.135 -12.008 1.00 0.00 C ATOM 317 O GLY A 25 -10.509 -0.690 -12.891 1.00 0.00 O ATOM 0 H GLY A 25 -10.920 -2.374 -10.183 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.134 -0.126 -9.993 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.882 -1.640 -10.839 1.00 0.00 H new ATOM 321 N ASP A 26 -9.344 1.084 -12.144 1.00 0.00 N ATOM 322 CA ASP A 26 -9.525 1.857 -13.367 1.00 0.00 C ATOM 323 C ASP A 26 -8.396 1.582 -14.356 1.00 0.00 C ATOM 324 O ASP A 26 -7.521 0.754 -14.100 1.00 0.00 O ATOM 325 CB ASP A 26 -9.587 3.351 -13.047 1.00 0.00 C ATOM 326 CG ASP A 26 -10.452 4.118 -14.028 1.00 0.00 C ATOM 327 OD1 ASP A 26 -11.312 3.488 -14.678 1.00 0.00 O ATOM 328 OD2 ASP A 26 -10.268 5.347 -14.147 1.00 0.00 O ATOM 0 H ASP A 26 -8.801 1.558 -11.422 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.466 1.552 -13.824 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.978 3.488 -12.039 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.578 3.764 -13.057 1.00 0.00 H new ATOM 333 N ASP A 27 -8.423 2.280 -15.485 1.00 0.00 N ATOM 334 CA ASP A 27 -7.402 2.112 -16.513 1.00 0.00 C ATOM 335 C ASP A 27 -6.085 2.749 -16.080 1.00 0.00 C ATOM 336 O ASP A 27 -5.028 2.122 -16.152 1.00 0.00 O ATOM 337 CB ASP A 27 -7.870 2.726 -17.833 1.00 0.00 C ATOM 338 CG ASP A 27 -7.041 2.261 -19.014 1.00 0.00 C ATOM 339 OD1 ASP A 27 -6.535 1.120 -18.971 1.00 0.00 O ATOM 340 OD2 ASP A 27 -6.898 3.038 -19.981 1.00 0.00 O ATOM 0 H ASP A 27 -9.141 2.968 -15.712 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.239 1.044 -16.656 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.915 2.465 -18.001 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.820 3.813 -17.763 1.00 0.00 H new ATOM 345 N GLU A 28 -6.157 3.998 -15.631 1.00 0.00 N ATOM 346 CA GLU A 28 -4.970 4.720 -15.189 1.00 0.00 C ATOM 347 C GLU A 28 -4.650 4.401 -13.731 1.00 0.00 C ATOM 348 O GLU A 28 -3.500 4.489 -13.303 1.00 0.00 O ATOM 349 CB GLU A 28 -5.169 6.228 -15.360 1.00 0.00 C ATOM 350 CG GLU A 28 -4.803 6.736 -16.745 1.00 0.00 C ATOM 351 CD GLU A 28 -3.304 6.799 -16.966 1.00 0.00 C ATOM 352 OE1 GLU A 28 -2.662 5.728 -16.994 1.00 0.00 O ATOM 353 OE2 GLU A 28 -2.773 7.920 -17.111 1.00 0.00 O ATOM 0 H GLU A 28 -7.024 4.531 -15.564 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.131 4.399 -15.806 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.211 6.474 -15.155 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.566 6.752 -14.619 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.250 6.085 -17.496 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.230 7.729 -16.888 1.00 0.00 H new ATOM 360 N SER A 29 -5.678 4.031 -12.974 1.00 0.00 N ATOM 361 CA SER A 29 -5.509 3.702 -11.563 1.00 0.00 C ATOM 362 C SER A 29 -5.917 2.258 -11.289 1.00 0.00 C ATOM 363 O SER A 29 -6.737 1.973 -10.416 1.00 0.00 O ATOM 364 CB SER A 29 -6.336 4.652 -10.694 1.00 0.00 C ATOM 365 OG SER A 29 -6.143 6.000 -11.086 1.00 0.00 O ATOM 0 H SER A 29 -6.636 3.951 -13.314 1.00 0.00 H new ATOM 0 HA SER A 29 -4.454 3.816 -11.312 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.392 4.395 -10.772 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.055 4.530 -9.648 1.00 0.00 H new ATOM 0 HG SER A 29 -6.683 6.587 -10.517 1.00 0.00 H new ATOM 371 N PRO A 30 -5.330 1.323 -12.052 1.00 0.00 N ATOM 372 CA PRO A 30 -5.616 -0.107 -11.910 1.00 0.00 C ATOM 373 C PRO A 30 -5.065 -0.683 -10.610 1.00 0.00 C ATOM 374 O PRO A 30 -4.347 -0.004 -9.874 1.00 0.00 O ATOM 375 CB PRO A 30 -4.907 -0.732 -13.115 1.00 0.00 C ATOM 376 CG PRO A 30 -3.814 0.225 -13.448 1.00 0.00 C ATOM 377 CD PRO A 30 -4.343 1.592 -13.111 1.00 0.00 C ATOM 0 HA PRO A 30 -6.687 -0.307 -11.877 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.510 -1.718 -12.874 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.591 -0.860 -13.954 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.913 0.003 -12.876 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.546 0.159 -14.502 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.551 2.255 -12.763 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.802 2.070 -13.976 1.00 0.00 H new ATOM 385 N LEU A 31 -5.403 -1.937 -10.333 1.00 0.00 N ATOM 386 CA LEU A 31 -4.941 -2.605 -9.121 1.00 0.00 C ATOM 387 C LEU A 31 -3.570 -3.238 -9.337 1.00 0.00 C ATOM 388 O LEU A 31 -3.465 -4.431 -9.620 1.00 0.00 O ATOM 389 CB LEU A 31 -5.947 -3.673 -8.689 1.00 0.00 C ATOM 390 CG LEU A 31 -7.407 -3.226 -8.602 1.00 0.00 C ATOM 391 CD1 LEU A 31 -8.309 -4.407 -8.281 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.567 -2.130 -7.559 1.00 0.00 C ATOM 0 H LEU A 31 -5.996 -2.512 -10.931 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.855 -1.857 -8.333 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.884 -4.506 -9.389 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.646 -4.053 -7.713 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.703 -2.824 -9.571 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.344 -4.069 -8.223 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.216 -5.159 -9.064 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.015 -4.840 -7.325 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.612 -1.824 -7.510 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.253 -2.506 -6.585 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.951 -1.274 -7.833 1.00 0.00 H new ATOM 404 N ILE A 32 -2.524 -2.431 -9.199 1.00 0.00 N ATOM 405 CA ILE A 32 -1.160 -2.913 -9.376 1.00 0.00 C ATOM 406 C ILE A 32 -0.423 -2.979 -8.042 1.00 0.00 C ATOM 407 O ILE A 32 -0.909 -2.482 -7.026 1.00 0.00 O ATOM 408 CB ILE A 32 -0.366 -2.016 -10.344 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.222 -0.607 -9.767 1.00 0.00 C ATOM 410 CG2 ILE A 32 -1.049 -1.971 -11.703 1.00 0.00 C ATOM 411 CD1 ILE A 32 -1.494 0.209 -9.841 1.00 0.00 C ATOM 0 H ILE A 32 -2.595 -1.441 -8.965 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.232 -3.915 -9.799 1.00 0.00 H new ATOM 0 HB ILE A 32 0.631 -2.438 -10.473 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.093 -0.680 -8.726 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.568 -0.082 -10.304 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.477 -1.333 -12.377 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.104 -2.978 -12.116 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.056 -1.569 -11.591 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.318 1.196 -9.414 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.800 0.313 -10.882 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.282 -0.294 -9.280 1.00 0.00 H new ATOM 423 N THR A 33 0.756 -3.594 -8.053 1.00 0.00 N ATOM 424 CA THR A 33 1.561 -3.724 -6.846 1.00 0.00 C ATOM 425 C THR A 33 2.577 -2.593 -6.738 1.00 0.00 C ATOM 426 O THR A 33 3.453 -2.430 -7.587 1.00 0.00 O ATOM 427 CB THR A 33 2.305 -5.072 -6.809 1.00 0.00 C ATOM 428 OG1 THR A 33 3.082 -5.235 -8.001 1.00 0.00 O ATOM 429 CG2 THR A 33 1.325 -6.227 -6.674 1.00 0.00 C ATOM 0 H THR A 33 1.174 -4.010 -8.885 1.00 0.00 H new ATOM 0 HA THR A 33 0.874 -3.673 -6.001 1.00 0.00 H new ATOM 0 HB THR A 33 2.966 -5.074 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.435 -4.365 -8.283 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.873 -7.169 -6.650 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.756 -6.115 -5.751 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.642 -6.226 -7.524 1.00 0.00 H new ATOM 437 N PRO A 34 2.461 -1.791 -5.668 1.00 0.00 N ATOM 438 CA PRO A 34 3.363 -0.662 -5.424 1.00 0.00 C ATOM 439 C PRO A 34 4.771 -1.114 -5.054 1.00 0.00 C ATOM 440 O PRO A 34 5.742 -0.384 -5.258 1.00 0.00 O ATOM 441 CB PRO A 34 2.708 0.066 -4.246 1.00 0.00 C ATOM 442 CG PRO A 34 1.917 -0.983 -3.545 1.00 0.00 C ATOM 443 CD PRO A 34 1.441 -1.927 -4.615 1.00 0.00 C ATOM 0 HA PRO A 34 3.488 -0.041 -6.311 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.457 0.505 -3.586 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.070 0.880 -4.589 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.527 -1.505 -2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.075 -0.544 -3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.377 -2.951 -4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.450 -1.656 -4.978 1.00 0.00 H new ATOM 451 N CYS A 35 4.876 -2.321 -4.510 1.00 0.00 N ATOM 452 CA CYS A 35 6.166 -2.872 -4.112 1.00 0.00 C ATOM 453 C CYS A 35 6.195 -4.385 -4.302 1.00 0.00 C ATOM 454 O CYS A 35 5.247 -4.974 -4.825 1.00 0.00 O ATOM 455 CB CYS A 35 6.463 -2.525 -2.652 1.00 0.00 C ATOM 456 SG CYS A 35 5.164 -3.044 -1.485 1.00 0.00 S ATOM 0 H CYS A 35 4.082 -2.937 -4.334 1.00 0.00 H new ATOM 0 HA CYS A 35 6.933 -2.430 -4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.404 -2.993 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.603 -1.447 -2.567 1.00 0.00 H new ATOM 0 HG CYS A 35 5.676 -3.836 -0.590 1.00 0.00 H new ATOM 461 N HIS A 36 7.287 -5.010 -3.875 1.00 0.00 N ATOM 462 CA HIS A 36 7.439 -6.455 -3.998 1.00 0.00 C ATOM 463 C HIS A 36 6.386 -7.184 -3.169 1.00 0.00 C ATOM 464 O HIS A 36 5.909 -8.253 -3.552 1.00 0.00 O ATOM 465 CB HIS A 36 8.839 -6.882 -3.554 1.00 0.00 C ATOM 466 CG HIS A 36 8.929 -7.218 -2.098 1.00 0.00 C ATOM 467 ND1 HIS A 36 9.146 -8.498 -1.632 1.00 0.00 N ATOM 468 CD2 HIS A 36 8.833 -6.431 -1.000 1.00 0.00 C ATOM 469 CE1 HIS A 36 9.177 -8.484 -0.312 1.00 0.00 C ATOM 470 NE2 HIS A 36 8.990 -7.242 0.097 1.00 0.00 N ATOM 0 H HIS A 36 8.080 -4.538 -3.441 1.00 0.00 H new ATOM 0 HA HIS A 36 7.301 -6.722 -5.046 1.00 0.00 H new ATOM 0 HB2 HIS A 36 9.148 -7.749 -4.138 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.542 -6.080 -3.777 1.00 0.00 H new ATOM 0 HD1 HIS A 36 9.264 -9.326 -2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.664 -5.364 -0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 36 9.329 -9.343 0.325 1.00 0.00 H new ATOM 478 N CYS A 37 6.028 -6.600 -2.030 1.00 0.00 N ATOM 479 CA CYS A 37 5.032 -7.194 -1.146 1.00 0.00 C ATOM 480 C CYS A 37 3.837 -7.710 -1.941 1.00 0.00 C ATOM 481 O CYS A 37 3.253 -6.986 -2.748 1.00 0.00 O ATOM 482 CB CYS A 37 4.565 -6.170 -0.109 1.00 0.00 C ATOM 483 SG CYS A 37 5.857 -5.664 1.071 1.00 0.00 S ATOM 0 H CYS A 37 6.413 -5.716 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 37 5.495 -8.037 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.196 -5.286 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.725 -6.588 0.446 1.00 0.00 H new ATOM 0 HG CYS A 37 5.367 -4.796 1.905 1.00 0.00 H new ATOM 520 N LEU A 41 -4.183 -7.236 0.018 1.00 0.00 N ATOM 521 CA LEU A 41 -4.881 -6.148 -0.659 1.00 0.00 C ATOM 522 C LEU A 41 -3.895 -5.104 -1.172 1.00 0.00 C ATOM 523 O LEU A 41 -4.291 -4.097 -1.759 1.00 0.00 O ATOM 524 CB LEU A 41 -5.887 -5.494 0.290 1.00 0.00 C ATOM 525 CG LEU A 41 -7.081 -6.356 0.701 1.00 0.00 C ATOM 526 CD1 LEU A 41 -7.823 -6.861 -0.526 1.00 0.00 C ATOM 527 CD2 LEU A 41 -6.624 -7.521 1.567 1.00 0.00 C ATOM 0 HA LEU A 41 -5.414 -6.566 -1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.358 -5.187 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.265 -4.587 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 41 -7.765 -5.740 1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.669 -7.473 -0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.184 -6.013 -1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.149 -7.460 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.487 -8.124 1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.919 -8.136 1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.138 -7.138 2.465 1.00 0.00 H new ATOM 539 N HIS A 42 -2.608 -5.352 -0.948 1.00 0.00 N ATOM 540 CA HIS A 42 -1.564 -4.434 -1.390 1.00 0.00 C ATOM 541 C HIS A 42 -1.967 -3.738 -2.686 1.00 0.00 C ATOM 542 O HIS A 42 -1.632 -2.574 -2.907 1.00 0.00 O ATOM 543 CB HIS A 42 -0.247 -5.185 -1.588 1.00 0.00 C ATOM 544 CG HIS A 42 0.618 -5.210 -0.366 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.207 -5.747 0.836 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.879 -4.760 -0.164 1.00 0.00 C ATOM 547 CE1 HIS A 42 1.177 -5.626 1.724 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.203 -5.031 1.143 1.00 0.00 N ATOM 0 H HIS A 42 -2.263 -6.181 -0.463 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.429 -3.676 -0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.464 -6.209 -1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.306 -4.722 -2.405 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.512 -4.278 -0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 42 1.138 -5.957 2.751 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.092 -4.809 1.592 1.00 0.00 H new ATOM 556 N PHE A 43 -2.686 -4.458 -3.541 1.00 0.00 N ATOM 557 CA PHE A 43 -3.132 -3.910 -4.816 1.00 0.00 C ATOM 558 C PHE A 43 -3.857 -2.582 -4.614 1.00 0.00 C ATOM 559 O PHE A 43 -5.062 -2.551 -4.368 1.00 0.00 O ATOM 560 CB PHE A 43 -4.053 -4.903 -5.528 1.00 0.00 C ATOM 561 CG PHE A 43 -3.751 -6.338 -5.205 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.483 -6.857 -5.415 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.734 -7.169 -4.692 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.203 -8.178 -5.120 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.459 -8.490 -4.394 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.191 -8.995 -4.607 1.00 0.00 C ATOM 0 H PHE A 43 -2.972 -5.423 -3.374 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.252 -3.733 -5.434 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.086 -4.687 -5.256 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.970 -4.756 -6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.705 -6.222 -5.813 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.727 -6.780 -4.523 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.212 -8.571 -5.291 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.235 -9.127 -3.995 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.973 -10.026 -4.373 1.00 0.00 H new ATOM 576 N VAL A 44 -3.111 -1.486 -4.719 1.00 0.00 N ATOM 577 CA VAL A 44 -3.681 -0.155 -4.548 1.00 0.00 C ATOM 578 C VAL A 44 -3.778 0.576 -5.882 1.00 0.00 C ATOM 579 O VAL A 44 -3.166 0.171 -6.871 1.00 0.00 O ATOM 580 CB VAL A 44 -2.845 0.692 -3.570 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.466 -0.126 -2.344 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.605 1.236 -4.263 1.00 0.00 C ATOM 0 H VAL A 44 -2.111 -1.494 -4.922 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.682 -0.289 -4.137 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.449 1.537 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.876 0.489 -1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.370 -0.462 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.880 -0.992 -2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.026 1.832 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.996 0.407 -4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.903 1.860 -5.106 1.00 0.00 H new ATOM 592 N HIS A 45 -4.551 1.658 -5.903 1.00 0.00 N ATOM 593 CA HIS A 45 -4.728 2.448 -7.116 1.00 0.00 C ATOM 594 C HIS A 45 -3.503 3.319 -7.380 1.00 0.00 C ATOM 595 O HIS A 45 -3.101 4.113 -6.531 1.00 0.00 O ATOM 596 CB HIS A 45 -5.976 3.323 -7.003 1.00 0.00 C ATOM 597 CG HIS A 45 -7.256 2.569 -7.194 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.498 3.128 -6.980 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.482 1.293 -7.584 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.432 2.228 -7.228 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.842 1.105 -7.596 1.00 0.00 N ATOM 0 H HIS A 45 -5.064 2.007 -5.094 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.851 1.761 -7.953 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.988 3.800 -6.023 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.919 4.120 -7.745 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.732 0.559 -7.839 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.497 2.384 -7.144 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.319 0.239 -7.848 1.00 0.00 H new ATOM 609 N GLN A 46 -2.916 3.163 -8.562 1.00 0.00 N ATOM 610 CA GLN A 46 -1.737 3.935 -8.936 1.00 0.00 C ATOM 611 C GLN A 46 -1.830 5.362 -8.408 1.00 0.00 C ATOM 612 O GLN A 46 -0.814 6.010 -8.160 1.00 0.00 O ATOM 613 CB GLN A 46 -1.573 3.951 -10.457 1.00 0.00 C ATOM 614 CG GLN A 46 -0.159 4.269 -10.914 1.00 0.00 C ATOM 615 CD GLN A 46 0.692 3.026 -11.087 1.00 0.00 C ATOM 616 OE1 GLN A 46 0.307 2.088 -11.786 1.00 0.00 O ATOM 617 NE2 GLN A 46 1.856 3.012 -10.449 1.00 0.00 N ATOM 0 H GLN A 46 -3.237 2.510 -9.277 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.865 3.458 -8.488 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.865 2.979 -10.856 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.257 4.687 -10.880 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.200 4.811 -11.859 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.314 4.930 -10.187 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.136 3.811 -9.880 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.471 2.202 -10.528 1.00 0.00 H new ATOM 626 N ALA A 47 -3.056 5.846 -8.238 1.00 0.00 N ATOM 627 CA ALA A 47 -3.282 7.196 -7.737 1.00 0.00 C ATOM 628 C ALA A 47 -3.346 7.213 -6.214 1.00 0.00 C ATOM 629 O ALA A 47 -2.528 7.856 -5.555 1.00 0.00 O ATOM 630 CB ALA A 47 -4.561 7.771 -8.328 1.00 0.00 C ATOM 0 H ALA A 47 -3.908 5.323 -8.440 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.441 7.817 -8.046 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.717 8.780 -7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.477 7.804 -9.414 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.406 7.142 -8.048 1.00 0.00 H new ATOM 636 N CYS A 48 -4.323 6.504 -5.659 1.00 0.00 N ATOM 637 CA CYS A 48 -4.495 6.438 -4.213 1.00 0.00 C ATOM 638 C CYS A 48 -3.143 6.388 -3.506 1.00 0.00 C ATOM 639 O CYS A 48 -2.925 7.080 -2.511 1.00 0.00 O ATOM 640 CB CYS A 48 -5.327 5.212 -3.833 1.00 0.00 C ATOM 641 SG CYS A 48 -7.092 5.348 -4.264 1.00 0.00 S ATOM 0 H CYS A 48 -5.008 5.966 -6.190 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.020 7.338 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.910 4.335 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.238 5.044 -2.760 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.748 4.365 -3.722 1.00 0.00 H new ATOM 646 N LEU A 49 -2.239 5.566 -4.028 1.00 0.00 N ATOM 647 CA LEU A 49 -0.908 5.426 -3.448 1.00 0.00 C ATOM 648 C LEU A 49 -0.401 6.763 -2.918 1.00 0.00 C ATOM 649 O LEU A 49 0.157 6.836 -1.824 1.00 0.00 O ATOM 650 CB LEU A 49 0.067 4.873 -4.488 1.00 0.00 C ATOM 651 CG LEU A 49 1.532 4.787 -4.057 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.682 3.863 -2.858 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.401 4.312 -5.212 1.00 0.00 C ATOM 0 H LEU A 49 -2.403 4.987 -4.851 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.974 4.728 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.266 3.875 -4.774 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.008 5.497 -5.380 1.00 0.00 H new ATOM 0 HG LEU A 49 1.864 5.783 -3.765 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.731 3.814 -2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.091 4.247 -2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.332 2.865 -3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.440 4.257 -4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.069 3.325 -5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.317 5.013 -6.042 1.00 0.00 H new ATOM 665 N GLN A 50 -0.601 7.818 -3.702 1.00 0.00 N ATOM 666 CA GLN A 50 -0.165 9.153 -3.310 1.00 0.00 C ATOM 667 C GLN A 50 -0.779 9.557 -1.974 1.00 0.00 C ATOM 668 O GLN A 50 -0.065 9.857 -1.018 1.00 0.00 O ATOM 669 CB GLN A 50 -0.541 10.172 -4.387 1.00 0.00 C ATOM 670 CG GLN A 50 -0.079 9.782 -5.782 1.00 0.00 C ATOM 671 CD GLN A 50 -0.891 10.450 -6.873 1.00 0.00 C ATOM 672 OE1 GLN A 50 -1.662 9.798 -7.577 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.722 11.759 -7.020 1.00 0.00 N ATOM 0 H GLN A 50 -1.062 7.774 -4.611 1.00 0.00 H new ATOM 0 HA GLN A 50 0.919 9.135 -3.199 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.624 10.298 -4.394 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.109 11.139 -4.127 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.971 10.049 -5.901 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.148 8.700 -5.894 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.072 12.261 -6.414 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.242 12.263 -7.738 1.00 0.00 H new ATOM 682 N GLN A 51 -2.107 9.561 -1.917 1.00 0.00 N ATOM 683 CA GLN A 51 -2.817 9.930 -0.697 1.00 0.00 C ATOM 684 C GLN A 51 -2.215 9.229 0.516 1.00 0.00 C ATOM 685 O GLN A 51 -2.081 9.824 1.585 1.00 0.00 O ATOM 686 CB GLN A 51 -4.301 9.577 -0.820 1.00 0.00 C ATOM 687 CG GLN A 51 -5.193 10.366 0.125 1.00 0.00 C ATOM 688 CD GLN A 51 -6.593 9.791 0.220 1.00 0.00 C ATOM 689 OE1 GLN A 51 -7.014 9.325 1.280 1.00 0.00 O ATOM 690 NE2 GLN A 51 -7.323 9.822 -0.888 1.00 0.00 N ATOM 0 H GLN A 51 -2.712 9.313 -2.700 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.716 11.007 -0.559 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.625 9.755 -1.846 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.430 8.512 -0.625 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.742 10.381 1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -5.251 11.400 -0.214 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.934 10.217 -1.744 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.273 9.450 -0.883 1.00 0.00 H new ATOM 699 N TRP A 52 -1.855 7.962 0.343 1.00 0.00 N ATOM 700 CA TRP A 52 -1.267 7.180 1.425 1.00 0.00 C ATOM 701 C TRP A 52 0.139 7.672 1.750 1.00 0.00 C ATOM 702 O TRP A 52 0.492 7.844 2.917 1.00 0.00 O ATOM 703 CB TRP A 52 -1.228 5.699 1.048 1.00 0.00 C ATOM 704 CG TRP A 52 -0.556 4.841 2.077 1.00 0.00 C ATOM 705 CD1 TRP A 52 -1.165 4.072 3.027 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.853 4.668 2.261 1.00 0.00 C ATOM 707 NE1 TRP A 52 -0.219 3.431 3.790 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.027 3.780 3.339 1.00 0.00 C ATOM 709 CE3 TRP A 52 1.985 5.176 1.617 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.287 3.391 3.788 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.235 4.790 2.064 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.377 3.903 3.140 1.00 0.00 C ATOM 0 H TRP A 52 -1.960 7.455 -0.536 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.889 7.306 2.311 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.247 5.343 0.898 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.708 5.587 0.097 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.233 3.981 3.159 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.413 2.798 4.566 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.885 5.858 0.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.399 2.709 4.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.117 5.178 1.576 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.367 3.618 3.464 1.00 0.00 H new ATOM 723 N ILE A 53 0.938 7.896 0.712 1.00 0.00 N ATOM 724 CA ILE A 53 2.305 8.370 0.888 1.00 0.00 C ATOM 725 C ILE A 53 2.357 9.556 1.845 1.00 0.00 C ATOM 726 O ILE A 53 3.151 9.576 2.786 1.00 0.00 O ATOM 727 CB ILE A 53 2.937 8.779 -0.455 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.227 7.541 -1.306 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.210 9.578 -0.220 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.646 7.866 -2.722 1.00 0.00 C ATOM 0 H ILE A 53 0.662 7.757 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 53 2.874 7.541 1.310 1.00 0.00 H new ATOM 0 HB ILE A 53 2.230 9.409 -0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.014 6.958 -0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.337 6.913 -1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.645 9.860 -1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.975 10.477 0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.923 8.971 0.337 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.835 6.941 -3.267 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.851 8.423 -3.218 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.554 8.468 -2.704 1.00 0.00 H new ATOM 742 N LYS A 54 1.503 10.545 1.599 1.00 0.00 N ATOM 743 CA LYS A 54 1.448 11.735 2.439 1.00 0.00 C ATOM 744 C LYS A 54 1.218 11.360 3.900 1.00 0.00 C ATOM 745 O LYS A 54 2.057 11.630 4.759 1.00 0.00 O ATOM 746 CB LYS A 54 0.336 12.671 1.961 1.00 0.00 C ATOM 747 CG LYS A 54 0.711 13.485 0.735 1.00 0.00 C ATOM 748 CD LYS A 54 -0.095 14.770 0.650 1.00 0.00 C ATOM 749 CE LYS A 54 0.631 15.831 -0.162 1.00 0.00 C ATOM 750 NZ LYS A 54 1.565 16.630 0.679 1.00 0.00 N ATOM 0 H LYS A 54 0.840 10.545 0.824 1.00 0.00 H new ATOM 0 HA LYS A 54 2.406 12.249 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.553 12.081 1.737 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.072 13.351 2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.774 13.723 0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.544 12.890 -0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.064 14.563 0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.287 15.147 1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.187 15.354 -0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.098 16.495 -0.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.040 17.342 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.031 17.106 1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.276 16.000 1.102 1.00 0.00 H new ATOM 764 N SER A 55 0.078 10.735 4.173 1.00 0.00 N ATOM 765 CA SER A 55 -0.263 10.324 5.530 1.00 0.00 C ATOM 766 C SER A 55 0.843 9.462 6.131 1.00 0.00 C ATOM 767 O SER A 55 1.459 9.831 7.131 1.00 0.00 O ATOM 768 CB SER A 55 -1.585 9.555 5.536 1.00 0.00 C ATOM 769 OG SER A 55 -2.042 9.337 6.860 1.00 0.00 O ATOM 0 H SER A 55 -0.626 10.502 3.472 1.00 0.00 H new ATOM 0 HA SER A 55 -0.371 11.222 6.138 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.336 10.112 4.976 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.455 8.598 5.031 1.00 0.00 H new ATOM 0 HG SER A 55 -2.889 8.845 6.837 1.00 0.00 H new ATOM 775 N SER A 56 1.089 8.312 5.513 1.00 0.00 N ATOM 776 CA SER A 56 2.118 7.394 5.988 1.00 0.00 C ATOM 777 C SER A 56 3.435 8.128 6.222 1.00 0.00 C ATOM 778 O SER A 56 4.287 7.670 6.984 1.00 0.00 O ATOM 779 CB SER A 56 2.325 6.261 4.980 1.00 0.00 C ATOM 780 OG SER A 56 2.942 5.141 5.592 1.00 0.00 O ATOM 0 H SER A 56 0.590 7.993 4.682 1.00 0.00 H new ATOM 0 HA SER A 56 1.784 6.972 6.936 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.365 5.966 4.558 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.942 6.613 4.153 1.00 0.00 H new ATOM 0 HG SER A 56 3.113 4.452 4.917 1.00 0.00 H new ATOM 786 N ASP A 57 3.594 9.270 5.562 1.00 0.00 N ATOM 787 CA ASP A 57 4.806 10.069 5.698 1.00 0.00 C ATOM 788 C ASP A 57 6.034 9.271 5.273 1.00 0.00 C ATOM 789 O ASP A 57 7.072 9.308 5.934 1.00 0.00 O ATOM 790 CB ASP A 57 4.967 10.547 7.142 1.00 0.00 C ATOM 791 CG ASP A 57 4.212 11.833 7.414 1.00 0.00 C ATOM 792 OD1 ASP A 57 4.776 12.917 7.159 1.00 0.00 O ATOM 793 OD2 ASP A 57 3.056 11.755 7.882 1.00 0.00 O ATOM 0 H ASP A 57 2.899 9.663 4.928 1.00 0.00 H new ATOM 0 HA ASP A 57 4.715 10.936 5.044 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.613 9.771 7.820 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.025 10.698 7.356 1.00 0.00 H new ATOM 798 N THR A 58 5.909 8.548 4.164 1.00 0.00 N ATOM 799 CA THR A 58 7.008 7.739 3.651 1.00 0.00 C ATOM 800 C THR A 58 6.748 7.308 2.212 1.00 0.00 C ATOM 801 O THR A 58 5.741 6.663 1.919 1.00 0.00 O ATOM 802 CB THR A 58 7.234 6.485 4.518 1.00 0.00 C ATOM 803 OG1 THR A 58 8.456 5.843 4.139 1.00 0.00 O ATOM 804 CG2 THR A 58 6.076 5.510 4.371 1.00 0.00 C ATOM 0 H THR A 58 5.058 8.506 3.604 1.00 0.00 H new ATOM 0 HA THR A 58 7.902 8.361 3.685 1.00 0.00 H new ATOM 0 HB THR A 58 7.295 6.796 5.561 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.261 5.108 3.520 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.258 4.633 4.992 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.151 5.993 4.687 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.988 5.204 3.328 1.00 0.00 H new ATOM 812 N ARG A 59 7.663 7.668 1.318 1.00 0.00 N ATOM 813 CA ARG A 59 7.533 7.318 -0.092 1.00 0.00 C ATOM 814 C ARG A 59 7.766 5.826 -0.306 1.00 0.00 C ATOM 815 O ARG A 59 7.145 5.209 -1.172 1.00 0.00 O ATOM 816 CB ARG A 59 8.523 8.126 -0.933 1.00 0.00 C ATOM 817 CG ARG A 59 8.435 9.626 -0.705 1.00 0.00 C ATOM 818 CD ARG A 59 9.037 10.402 -1.865 1.00 0.00 C ATOM 819 NE ARG A 59 9.398 11.765 -1.483 1.00 0.00 N ATOM 820 CZ ARG A 59 10.324 12.483 -2.109 1.00 0.00 C ATOM 821 NH1 ARG A 59 10.979 11.970 -3.142 1.00 0.00 N ATOM 822 NH2 ARG A 59 10.597 13.716 -1.703 1.00 0.00 N ATOM 0 H ARG A 59 8.502 8.202 1.545 1.00 0.00 H new ATOM 0 HA ARG A 59 6.518 7.558 -0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.536 7.792 -0.707 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.346 7.917 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.392 9.915 -0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.955 9.886 0.217 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.923 9.881 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.324 10.433 -2.689 1.00 0.00 H new ATOM 0 HE ARG A 59 8.912 12.189 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.772 11.022 -3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.690 12.523 -3.621 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.096 14.114 -0.909 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.308 14.266 -2.185 1.00 0.00 H new ATOM 836 N CYS A 60 8.663 5.253 0.489 1.00 0.00 N ATOM 837 CA CYS A 60 8.979 3.832 0.385 1.00 0.00 C ATOM 838 C CYS A 60 8.068 3.006 1.287 1.00 0.00 C ATOM 839 O CYS A 60 7.286 3.552 2.065 1.00 0.00 O ATOM 840 CB CYS A 60 10.443 3.586 0.755 1.00 0.00 C ATOM 841 SG CYS A 60 11.607 4.711 -0.050 1.00 0.00 S ATOM 0 H CYS A 60 9.184 5.749 1.212 1.00 0.00 H new ATOM 0 HA CYS A 60 8.816 3.522 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.554 3.678 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.705 2.561 0.494 1.00 0.00 H new ATOM 0 HG CYS A 60 12.818 4.426 0.327 1.00 0.00 H new ATOM 847 N CYS A 61 8.174 1.686 1.176 1.00 0.00 N ATOM 848 CA CYS A 61 7.359 0.782 1.978 1.00 0.00 C ATOM 849 C CYS A 61 7.718 0.895 3.457 1.00 0.00 C ATOM 850 O CYS A 61 8.728 1.498 3.816 1.00 0.00 O ATOM 851 CB CYS A 61 7.543 -0.661 1.506 1.00 0.00 C ATOM 852 SG CYS A 61 6.264 -1.810 2.107 1.00 0.00 S ATOM 0 H CYS A 61 8.817 1.218 0.537 1.00 0.00 H new ATOM 0 HA CYS A 61 6.314 1.067 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.548 -0.677 0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.519 -1.017 1.834 1.00 0.00 H new ATOM 0 HG CYS A 61 5.695 -2.395 1.095 1.00 0.00 H new ATOM 857 N GLU A 62 6.883 0.309 4.310 1.00 0.00 N ATOM 858 CA GLU A 62 7.112 0.344 5.749 1.00 0.00 C ATOM 859 C GLU A 62 8.018 -0.804 6.184 1.00 0.00 C ATOM 860 O GLU A 62 8.808 -0.667 7.119 1.00 0.00 O ATOM 861 CB GLU A 62 5.782 0.272 6.502 1.00 0.00 C ATOM 862 CG GLU A 62 5.931 0.372 8.011 1.00 0.00 C ATOM 863 CD GLU A 62 4.691 0.930 8.683 1.00 0.00 C ATOM 864 OE1 GLU A 62 3.594 0.809 8.101 1.00 0.00 O ATOM 865 OE2 GLU A 62 4.820 1.489 9.793 1.00 0.00 O ATOM 0 H GLU A 62 6.042 -0.195 4.029 1.00 0.00 H new ATOM 0 HA GLU A 62 7.606 1.285 5.989 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.134 1.077 6.155 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.285 -0.666 6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.147 -0.616 8.418 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.785 1.007 8.247 1.00 0.00 H new ATOM 872 N LEU A 63 7.898 -1.936 5.499 1.00 0.00 N ATOM 873 CA LEU A 63 8.705 -3.110 5.814 1.00 0.00 C ATOM 874 C LEU A 63 9.821 -3.294 4.790 1.00 0.00 C ATOM 875 O LEU A 63 11.002 -3.165 5.112 1.00 0.00 O ATOM 876 CB LEU A 63 7.826 -4.361 5.857 1.00 0.00 C ATOM 877 CG LEU A 63 6.519 -4.235 6.640 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.450 -5.139 6.044 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.742 -4.568 8.108 1.00 0.00 C ATOM 0 H LEU A 63 7.250 -2.066 4.722 1.00 0.00 H new ATOM 0 HA LEU A 63 9.157 -2.957 6.794 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.587 -4.648 4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.408 -5.175 6.289 1.00 0.00 H new ATOM 0 HG LEU A 63 6.175 -3.203 6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.527 -5.036 6.614 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.270 -4.855 5.007 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.787 -6.175 6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.801 -4.473 8.650 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.111 -5.590 8.197 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.475 -3.880 8.530 1.00 0.00 H new ATOM 891 N CYS A 64 9.438 -3.594 3.553 1.00 0.00 N ATOM 892 CA CYS A 64 10.404 -3.794 2.480 1.00 0.00 C ATOM 893 C CYS A 64 11.113 -2.487 2.135 1.00 0.00 C ATOM 894 O CYS A 64 12.122 -2.482 1.430 1.00 0.00 O ATOM 895 CB CYS A 64 9.710 -4.354 1.237 1.00 0.00 C ATOM 896 SG CYS A 64 8.727 -3.126 0.318 1.00 0.00 S ATOM 0 H CYS A 64 8.464 -3.704 3.269 1.00 0.00 H new ATOM 0 HA CYS A 64 11.149 -4.511 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.464 -4.773 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.058 -5.175 1.536 1.00 0.00 H new ATOM 0 HG CYS A 64 7.580 -2.960 0.907 1.00 0.00 H new ATOM 901 N LYS A 65 10.576 -1.380 2.637 1.00 0.00 N ATOM 902 CA LYS A 65 11.156 -0.066 2.384 1.00 0.00 C ATOM 903 C LYS A 65 11.433 0.129 0.897 1.00 0.00 C ATOM 904 O LYS A 65 12.458 0.696 0.516 1.00 0.00 O ATOM 905 CB LYS A 65 12.450 0.105 3.182 1.00 0.00 C ATOM 906 CG LYS A 65 12.235 0.168 4.685 1.00 0.00 C ATOM 907 CD LYS A 65 11.579 1.474 5.099 1.00 0.00 C ATOM 908 CE LYS A 65 12.613 2.553 5.382 1.00 0.00 C ATOM 909 NZ LYS A 65 11.978 3.842 5.772 1.00 0.00 N ATOM 0 H LYS A 65 9.740 -1.367 3.221 1.00 0.00 H new ATOM 0 HA LYS A 65 10.437 0.689 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.120 -0.724 2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.950 1.017 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.612 -0.669 5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.192 0.063 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.907 1.811 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.970 1.310 5.988 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.277 2.219 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.230 2.706 4.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.716 4.551 5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.364 4.174 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.409 3.703 6.632 1.00 0.00 H new ATOM 923 N TYR A 66 10.514 -0.341 0.062 1.00 0.00 N ATOM 924 CA TYR A 66 10.661 -0.218 -1.384 1.00 0.00 C ATOM 925 C TYR A 66 9.974 1.044 -1.896 1.00 0.00 C ATOM 926 O TYR A 66 8.824 1.318 -1.557 1.00 0.00 O ATOM 927 CB TYR A 66 10.078 -1.448 -2.083 1.00 0.00 C ATOM 928 CG TYR A 66 10.109 -1.358 -3.592 1.00 0.00 C ATOM 929 CD1 TYR A 66 9.198 -0.566 -4.279 1.00 0.00 C ATOM 930 CD2 TYR A 66 11.051 -2.065 -4.330 1.00 0.00 C ATOM 931 CE1 TYR A 66 9.223 -0.482 -5.658 1.00 0.00 C ATOM 932 CE2 TYR A 66 11.084 -1.986 -5.708 1.00 0.00 C ATOM 933 CZ TYR A 66 10.167 -1.194 -6.368 1.00 0.00 C ATOM 934 OH TYR A 66 10.196 -1.111 -7.741 1.00 0.00 O ATOM 0 H TYR A 66 9.659 -0.811 0.361 1.00 0.00 H new ATOM 0 HA TYR A 66 11.725 -0.149 -1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 66 10.633 -2.332 -1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.047 -1.587 -1.757 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.458 -0.007 -3.726 1.00 0.00 H new ATOM 0 HD2 TYR A 66 11.769 -2.687 -3.817 1.00 0.00 H new ATOM 0 HE1 TYR A 66 8.507 0.138 -6.177 1.00 0.00 H new ATOM 0 HE2 TYR A 66 11.823 -2.541 -6.266 1.00 0.00 H new ATOM 0 HH TYR A 66 10.921 -1.672 -8.087 1.00 0.00 H new ATOM 944 N GLU A 67 10.691 1.809 -2.714 1.00 0.00 N ATOM 945 CA GLU A 67 10.152 3.043 -3.273 1.00 0.00 C ATOM 946 C GLU A 67 9.006 2.749 -4.237 1.00 0.00 C ATOM 947 O GLU A 67 9.197 2.098 -5.265 1.00 0.00 O ATOM 948 CB GLU A 67 11.251 3.826 -3.993 1.00 0.00 C ATOM 949 CG GLU A 67 11.045 5.331 -3.965 1.00 0.00 C ATOM 950 CD GLU A 67 12.261 6.096 -4.451 1.00 0.00 C ATOM 951 OE1 GLU A 67 13.257 6.165 -3.700 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.217 6.625 -5.581 1.00 0.00 O ATOM 0 H GLU A 67 11.645 1.596 -3.004 1.00 0.00 H new ATOM 0 HA GLU A 67 9.766 3.646 -2.451 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.212 3.591 -3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.302 3.494 -5.030 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.187 5.588 -4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.807 5.642 -2.948 1.00 0.00 H new ATOM 959 N PHE A 68 7.816 3.232 -3.898 1.00 0.00 N ATOM 960 CA PHE A 68 6.639 3.020 -4.732 1.00 0.00 C ATOM 961 C PHE A 68 6.751 3.799 -6.039 1.00 0.00 C ATOM 962 O PHE A 68 7.589 4.691 -6.172 1.00 0.00 O ATOM 963 CB PHE A 68 5.373 3.440 -3.982 1.00 0.00 C ATOM 964 CG PHE A 68 5.189 2.728 -2.672 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.441 1.370 -2.565 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.764 3.418 -1.547 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.272 0.712 -1.361 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.594 2.765 -0.341 1.00 0.00 C ATOM 969 CZ PHE A 68 4.848 1.411 -0.248 1.00 0.00 C ATOM 0 H PHE A 68 7.641 3.773 -3.051 1.00 0.00 H new ATOM 0 HA PHE A 68 6.578 1.957 -4.967 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.407 4.514 -3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.506 3.251 -4.614 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.773 0.819 -3.432 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.564 4.477 -1.614 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.471 -0.347 -1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.263 3.313 0.528 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.715 0.899 0.694 1.00 0.00 H new ATOM 979 N ILE A 69 5.900 3.456 -7.000 1.00 0.00 N ATOM 980 CA ILE A 69 5.903 4.123 -8.296 1.00 0.00 C ATOM 981 C ILE A 69 5.471 5.580 -8.166 1.00 0.00 C ATOM 982 O ILE A 69 4.300 5.909 -8.349 1.00 0.00 O ATOM 983 CB ILE A 69 4.974 3.412 -9.298 1.00 0.00 C ATOM 984 CG1 ILE A 69 5.404 1.955 -9.480 1.00 0.00 C ATOM 985 CG2 ILE A 69 4.976 4.141 -10.633 1.00 0.00 C ATOM 986 CD1 ILE A 69 6.751 1.802 -10.150 1.00 0.00 C ATOM 0 H ILE A 69 5.200 2.720 -6.906 1.00 0.00 H new ATOM 0 HA ILE A 69 6.926 4.081 -8.669 1.00 0.00 H new ATOM 0 HB ILE A 69 3.959 3.425 -8.901 1.00 0.00 H new ATOM 0 HG12 ILE A 69 5.435 1.469 -8.505 1.00 0.00 H new ATOM 0 HG13 ILE A 69 4.652 1.434 -10.072 1.00 0.00 H new ATOM 0 HG21 ILE A 69 4.315 3.626 -11.330 1.00 0.00 H new ATOM 0 HG22 ILE A 69 4.627 5.164 -10.490 1.00 0.00 H new ATOM 0 HG23 ILE A 69 5.988 4.157 -11.037 1.00 0.00 H new ATOM 0 HD11 ILE A 69 6.991 0.743 -10.246 1.00 0.00 H new ATOM 0 HD12 ILE A 69 6.719 2.258 -11.139 1.00 0.00 H new ATOM 0 HD13 ILE A 69 7.515 2.294 -9.548 1.00 0.00 H new