USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 65 HIS : no HD1:sc= -0.0173 X(o=-0.65,f=-0.63) USER MOD Set 1.2: A 67 TYR OH : rot 15:sc= -0.63 USER MOD Set 2.1: A 45 CYS SG : rot 138:sc= 2.37 USER MOD Set 2.2: A 48 CYS SG : rot -54:sc= -0.431 USER MOD Set 2.3: A 68 CYS SG : rot -137:sc= -0.845 USER MOD Set 2.4: A 71 HIS : no HD1:sc= -9.11! C(o=-8!,f=-10!) USER MOD Set 3.1: A 18 CYS SG : rot 166:sc= -0.0695! USER MOD Set 3.2: A 21 CYS SG : rot -65:sc= -0.849 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -1.93! X(o=-2.9!,f=-3.2) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.0614 X(o=-0.061,f=0.0058) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 43:sc= -0.129 USER MOD Single : A 34 ASN : amide:sc=-0.000487 X(o=-0.00049,f=0) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0966 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.2 F(o=-2.6,f=-1.2) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0365 K(o=-0.036,f=-1.3) USER MOD Single : A 60 HIS :FLIP no HE2:sc= -3.16! C(o=-3.8!,f=-3.2!) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 74 GLN : amide:sc= -3.95 K(o=-3.9,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 6.950 9.096 -4.298 1.00 0.00 N ATOM 167 CA ASP A 16 7.425 8.898 -2.934 1.00 0.00 C ATOM 168 C ASP A 16 6.382 9.359 -1.921 1.00 0.00 C ATOM 169 O ASP A 16 6.695 10.084 -0.976 1.00 0.00 O ATOM 170 CB ASP A 16 8.737 9.654 -2.713 1.00 0.00 C ATOM 171 CG ASP A 16 9.686 9.522 -3.888 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.109 8.385 -4.185 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.004 10.556 -4.511 1.00 0.00 O ATOM 0 HA ASP A 16 7.599 7.832 -2.789 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.521 10.708 -2.541 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.223 9.277 -1.813 1.00 0.00 H new ATOM 178 N LEU A 17 5.139 8.935 -2.125 1.00 0.00 N ATOM 179 CA LEU A 17 4.048 9.305 -1.231 1.00 0.00 C ATOM 180 C LEU A 17 3.321 8.067 -0.718 1.00 0.00 C ATOM 181 O LEU A 17 3.048 7.135 -1.475 1.00 0.00 O ATOM 182 CB LEU A 17 3.062 10.227 -1.952 1.00 0.00 C ATOM 183 CG LEU A 17 3.680 11.344 -2.793 1.00 0.00 C ATOM 184 CD1 LEU A 17 2.618 12.022 -3.644 1.00 0.00 C ATOM 185 CD2 LEU A 17 4.378 12.360 -1.900 1.00 0.00 C ATOM 0 H LEU A 17 4.862 8.335 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 17 4.473 9.834 -0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.433 9.617 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.408 10.680 -1.207 1.00 0.00 H new ATOM 0 HG LEU A 17 4.422 10.903 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.077 12.814 -4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.163 11.289 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.852 12.450 -2.997 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.812 13.148 -2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.655 12.795 -1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.167 11.865 -1.334 1.00 0.00 H new ATOM 197 N CYS A 18 3.008 8.064 0.574 1.00 0.00 N ATOM 198 CA CYS A 18 2.311 6.941 1.190 1.00 0.00 C ATOM 199 C CYS A 18 1.364 6.276 0.194 1.00 0.00 C ATOM 200 O CYS A 18 0.517 6.935 -0.407 1.00 0.00 O ATOM 201 CB CYS A 18 1.528 7.411 2.418 1.00 0.00 C ATOM 202 SG CYS A 18 0.773 6.061 3.380 1.00 0.00 S ATOM 0 H CYS A 18 3.226 8.827 1.215 1.00 0.00 H new ATOM 0 HA CYS A 18 3.057 6.209 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.197 7.976 3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.744 8.096 2.095 1.00 0.00 H new ATOM 0 HG CYS A 18 0.395 6.513 4.539 1.00 0.00 H new ATOM 207 N ALA A 19 1.516 4.967 0.026 1.00 0.00 N ATOM 208 CA ALA A 19 0.674 4.212 -0.894 1.00 0.00 C ATOM 209 C ALA A 19 -0.630 3.790 -0.225 1.00 0.00 C ATOM 210 O ALA A 19 -1.318 2.886 -0.699 1.00 0.00 O ATOM 211 CB ALA A 19 1.422 2.993 -1.413 1.00 0.00 C ATOM 0 H ALA A 19 2.214 4.407 0.515 1.00 0.00 H new ATOM 0 HA ALA A 19 0.427 4.859 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.782 2.438 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.322 3.314 -1.937 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.698 2.352 -0.576 1.00 0.00 H new ATOM 217 N LEU A 20 -0.963 4.450 0.878 1.00 0.00 N ATOM 218 CA LEU A 20 -2.185 4.143 1.614 1.00 0.00 C ATOM 219 C LEU A 20 -3.103 5.360 1.677 1.00 0.00 C ATOM 220 O LEU A 20 -4.298 5.265 1.396 1.00 0.00 O ATOM 221 CB LEU A 20 -1.848 3.671 3.029 1.00 0.00 C ATOM 222 CG LEU A 20 -1.678 2.162 3.210 1.00 0.00 C ATOM 223 CD1 LEU A 20 -0.920 1.860 4.494 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.033 1.469 3.213 1.00 0.00 C ATOM 0 H LEU A 20 -0.404 5.201 1.283 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.706 3.344 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.927 4.161 3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.636 4.011 3.701 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.098 1.778 2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.809 0.781 4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.065 2.324 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.473 2.258 5.345 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.893 0.396 3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.638 1.857 4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.540 1.657 2.266 1.00 0.00 H new ATOM 236 N CYS A 21 -2.536 6.504 2.046 1.00 0.00 N ATOM 237 CA CYS A 21 -3.301 7.741 2.145 1.00 0.00 C ATOM 238 C CYS A 21 -3.028 8.646 0.947 1.00 0.00 C ATOM 239 O CYS A 21 -3.953 9.161 0.321 1.00 0.00 O ATOM 240 CB CYS A 21 -2.958 8.475 3.442 1.00 0.00 C ATOM 241 SG CYS A 21 -1.197 8.908 3.608 1.00 0.00 S ATOM 0 H CYS A 21 -1.548 6.600 2.282 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.360 7.485 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.552 9.387 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.249 7.852 4.288 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.489 7.821 3.692 1.00 0.00 H new ATOM 246 N GLY A 22 -1.749 8.836 0.635 1.00 0.00 N ATOM 247 CA GLY A 22 -1.377 9.679 -0.486 1.00 0.00 C ATOM 248 C GLY A 22 -0.749 10.986 -0.045 1.00 0.00 C ATOM 249 O GLY A 22 -1.056 12.045 -0.592 1.00 0.00 O ATOM 0 H GLY A 22 -0.965 8.421 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.677 9.141 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.261 9.889 -1.088 1.00 0.00 H new ATOM 253 N GLU A 23 0.131 10.913 0.949 1.00 0.00 N ATOM 254 CA GLU A 23 0.800 12.101 1.465 1.00 0.00 C ATOM 255 C GLU A 23 2.315 11.971 1.337 1.00 0.00 C ATOM 256 O GLU A 23 2.829 10.917 0.961 1.00 0.00 O ATOM 257 CB GLU A 23 0.419 12.334 2.928 1.00 0.00 C ATOM 258 CG GLU A 23 -1.037 12.722 3.124 1.00 0.00 C ATOM 259 CD GLU A 23 -1.299 14.182 2.810 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.347 14.986 2.888 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.456 14.520 2.486 1.00 0.00 O ATOM 0 H GLU A 23 0.397 10.044 1.412 1.00 0.00 H new ATOM 0 HA GLU A 23 0.474 12.956 0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.624 11.427 3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.054 13.119 3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.664 12.099 2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.328 12.518 4.154 1.00 0.00 H new ATOM 268 N HIS A 24 3.025 13.050 1.652 1.00 0.00 N ATOM 269 CA HIS A 24 4.481 13.057 1.573 1.00 0.00 C ATOM 270 C HIS A 24 5.082 12.027 2.525 1.00 0.00 C ATOM 271 O HIS A 24 4.529 11.755 3.591 1.00 0.00 O ATOM 272 CB HIS A 24 5.024 14.448 1.899 1.00 0.00 C ATOM 273 CG HIS A 24 6.319 14.762 1.215 1.00 0.00 C ATOM 274 ND1 HIS A 24 6.397 15.501 0.054 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.592 14.433 1.536 1.00 0.00 C ATOM 276 CE1 HIS A 24 7.662 15.612 -0.311 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.408 14.973 0.572 1.00 0.00 N ATOM 0 H HIS A 24 2.615 13.930 1.964 1.00 0.00 H new ATOM 0 HA HIS A 24 4.766 12.794 0.554 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.282 15.194 1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.163 14.531 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.908 13.854 2.391 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.024 16.136 -1.183 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.424 14.893 0.543 1.00 0.00 H new ATOM 285 N LEU A 25 6.216 11.457 2.132 1.00 0.00 N ATOM 286 CA LEU A 25 6.892 10.456 2.950 1.00 0.00 C ATOM 287 C LEU A 25 8.226 10.985 3.467 1.00 0.00 C ATOM 288 O LEU A 25 8.881 11.795 2.810 1.00 0.00 O ATOM 289 CB LEU A 25 7.117 9.176 2.143 1.00 0.00 C ATOM 290 CG LEU A 25 5.899 8.268 1.971 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.167 7.210 0.912 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.527 7.618 3.295 1.00 0.00 C ATOM 0 H LEU A 25 6.686 11.671 1.253 1.00 0.00 H new ATOM 0 HA LEU A 25 6.255 10.232 3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.481 9.453 1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.908 8.601 2.624 1.00 0.00 H new ATOM 0 HG LEU A 25 5.059 8.878 1.640 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.289 6.573 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.384 7.695 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.021 6.603 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.658 6.975 3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.365 7.021 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.291 8.391 4.026 1.00 0.00 H new ATOM 304 N TYR A 26 8.623 10.521 4.647 1.00 0.00 N ATOM 305 CA TYR A 26 9.879 10.949 5.252 1.00 0.00 C ATOM 306 C TYR A 26 10.947 9.868 5.111 1.00 0.00 C ATOM 307 O TYR A 26 10.709 8.817 4.516 1.00 0.00 O ATOM 308 CB TYR A 26 9.669 11.283 6.730 1.00 0.00 C ATOM 309 CG TYR A 26 10.714 12.220 7.293 1.00 0.00 C ATOM 310 CD1 TYR A 26 10.901 13.488 6.755 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.515 11.838 8.362 1.00 0.00 C ATOM 312 CE1 TYR A 26 11.854 14.347 7.265 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.470 12.691 8.880 1.00 0.00 C ATOM 314 CZ TYR A 26 12.636 13.945 8.328 1.00 0.00 C ATOM 315 OH TYR A 26 13.587 14.797 8.840 1.00 0.00 O ATOM 0 H TYR A 26 8.094 9.849 5.203 1.00 0.00 H new ATOM 0 HA TYR A 26 10.220 11.842 4.729 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.684 11.733 6.856 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.673 10.358 7.307 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.290 13.807 5.923 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.389 10.857 8.796 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.987 15.328 6.834 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.083 12.378 9.712 1.00 0.00 H new ATOM 0 HH TYR A 26 14.049 14.361 9.586 1.00 0.00 H new ATOM 325 N VAL A 27 12.127 10.136 5.663 1.00 0.00 N ATOM 326 CA VAL A 27 13.232 9.187 5.601 1.00 0.00 C ATOM 327 C VAL A 27 13.078 8.094 6.652 1.00 0.00 C ATOM 328 O VAL A 27 13.120 6.904 6.337 1.00 0.00 O ATOM 329 CB VAL A 27 14.587 9.891 5.803 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.725 8.882 5.761 1.00 0.00 C ATOM 331 CG2 VAL A 27 14.786 10.974 4.754 1.00 0.00 C ATOM 0 H VAL A 27 12.342 11.002 6.158 1.00 0.00 H new ATOM 0 HA VAL A 27 13.208 8.738 4.608 1.00 0.00 H new ATOM 0 HB VAL A 27 14.588 10.363 6.785 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.674 9.398 5.905 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.588 8.146 6.553 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.729 8.378 4.794 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.748 11.461 4.912 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.764 10.526 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.988 11.712 4.837 1.00 0.00 H new ATOM 341 N LEU A 28 12.900 8.505 7.903 1.00 0.00 N ATOM 342 CA LEU A 28 12.738 7.560 9.003 1.00 0.00 C ATOM 343 C LEU A 28 11.265 7.248 9.241 1.00 0.00 C ATOM 344 O LEU A 28 10.863 6.914 10.355 1.00 0.00 O ATOM 345 CB LEU A 28 13.365 8.122 10.280 1.00 0.00 C ATOM 346 CG LEU A 28 14.884 8.299 10.262 1.00 0.00 C ATOM 347 CD1 LEU A 28 15.254 9.684 9.753 1.00 0.00 C ATOM 348 CD2 LEU A 28 15.465 8.065 11.648 1.00 0.00 C ATOM 0 H LEU A 28 12.864 9.486 8.181 1.00 0.00 H new ATOM 0 HA LEU A 28 13.247 6.635 8.732 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.909 9.090 10.489 1.00 0.00 H new ATOM 0 HB3 LEU A 28 13.106 7.462 11.108 1.00 0.00 H new ATOM 0 HG LEU A 28 15.309 7.560 9.583 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.339 9.792 9.747 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.871 9.814 8.741 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.818 10.440 10.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.547 8.195 11.616 1.00 0.00 H new ATOM 0 HD22 LEU A 28 15.034 8.780 12.349 1.00 0.00 H new ATOM 0 HD23 LEU A 28 15.231 7.052 11.974 1.00 0.00 H new ATOM 360 N GLU A 29 10.464 7.356 8.185 1.00 0.00 N ATOM 361 CA GLU A 29 9.035 7.084 8.280 1.00 0.00 C ATOM 362 C GLU A 29 8.567 6.220 7.112 1.00 0.00 C ATOM 363 O GLU A 29 7.712 5.349 7.274 1.00 0.00 O ATOM 364 CB GLU A 29 8.244 8.394 8.309 1.00 0.00 C ATOM 365 CG GLU A 29 8.670 9.337 9.421 1.00 0.00 C ATOM 366 CD GLU A 29 7.694 10.480 9.621 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.471 10.229 9.588 1.00 0.00 O ATOM 368 OE2 GLU A 29 8.153 11.626 9.811 1.00 0.00 O ATOM 0 H GLU A 29 10.781 7.630 7.255 1.00 0.00 H new ATOM 0 HA GLU A 29 8.856 6.540 9.207 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.360 8.900 7.351 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.184 8.166 8.423 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.764 8.777 10.351 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.656 9.742 9.192 1.00 0.00 H new ATOM 375 N ARG A 30 9.133 6.469 5.935 1.00 0.00 N ATOM 376 CA ARG A 30 8.773 5.717 4.740 1.00 0.00 C ATOM 377 C ARG A 30 9.094 4.235 4.913 1.00 0.00 C ATOM 378 O ARG A 30 10.192 3.873 5.339 1.00 0.00 O ATOM 379 CB ARG A 30 9.512 6.271 3.521 1.00 0.00 C ATOM 380 CG ARG A 30 10.993 5.929 3.499 1.00 0.00 C ATOM 381 CD ARG A 30 11.692 6.554 2.302 1.00 0.00 C ATOM 382 NE ARG A 30 13.114 6.226 2.266 1.00 0.00 N ATOM 383 CZ ARG A 30 13.844 6.243 1.156 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.288 6.570 -0.003 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.133 5.932 1.203 1.00 0.00 N ATOM 0 H ARG A 30 9.843 7.186 5.784 1.00 0.00 H new ATOM 0 HA ARG A 30 7.699 5.823 4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.045 5.883 2.616 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.398 7.355 3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.462 6.279 4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.117 4.846 3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.217 6.209 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.570 7.637 2.336 1.00 0.00 H new ATOM 0 HE ARG A 30 13.572 5.970 3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.297 6.809 -0.044 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.851 6.582 -0.853 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.565 5.679 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.692 5.945 0.350 1.00 0.00 H new ATOM 399 N LEU A 31 8.131 3.383 4.581 1.00 0.00 N ATOM 400 CA LEU A 31 8.310 1.941 4.700 1.00 0.00 C ATOM 401 C LEU A 31 8.482 1.298 3.327 1.00 0.00 C ATOM 402 O LEU A 31 7.506 1.071 2.611 1.00 0.00 O ATOM 403 CB LEU A 31 7.116 1.316 5.422 1.00 0.00 C ATOM 404 CG LEU A 31 7.210 1.255 6.947 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.955 2.626 7.553 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.228 0.234 7.502 1.00 0.00 C ATOM 0 H LEU A 31 7.217 3.666 4.227 1.00 0.00 H new ATOM 0 HA LEU A 31 9.214 1.759 5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.221 1.878 5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.980 0.302 5.046 1.00 0.00 H new ATOM 0 HG LEU A 31 8.219 0.943 7.217 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.026 2.563 8.639 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.698 3.332 7.181 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.958 2.967 7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.309 0.204 8.589 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.213 0.515 7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.457 -0.750 7.094 1.00 0.00 H new ATOM 418 N CYS A 32 9.727 1.006 2.967 1.00 0.00 N ATOM 419 CA CYS A 32 10.026 0.388 1.680 1.00 0.00 C ATOM 420 C CYS A 32 9.498 -1.042 1.628 1.00 0.00 C ATOM 421 O CYS A 32 10.100 -1.958 2.187 1.00 0.00 O ATOM 422 CB CYS A 32 11.534 0.397 1.425 1.00 0.00 C ATOM 423 SG CYS A 32 12.510 -0.369 2.740 1.00 0.00 S ATOM 0 H CYS A 32 10.545 1.187 3.548 1.00 0.00 H new ATOM 0 HA CYS A 32 9.530 0.968 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.736 -0.122 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.864 1.428 1.296 1.00 0.00 H new ATOM 0 HG CYS A 32 11.929 -1.464 3.130 1.00 0.00 H new ATOM 429 N VAL A 33 8.367 -1.225 0.954 1.00 0.00 N ATOM 430 CA VAL A 33 7.756 -2.543 0.829 1.00 0.00 C ATOM 431 C VAL A 33 7.474 -2.882 -0.630 1.00 0.00 C ATOM 432 O VAL A 33 6.521 -2.377 -1.222 1.00 0.00 O ATOM 433 CB VAL A 33 6.442 -2.631 1.628 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.822 -4.013 1.486 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.686 -2.295 3.092 1.00 0.00 C ATOM 0 H VAL A 33 7.855 -0.477 0.486 1.00 0.00 H new ATOM 0 HA VAL A 33 8.468 -3.261 1.235 1.00 0.00 H new ATOM 0 HB VAL A 33 5.741 -1.901 1.223 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.895 -4.056 2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.610 -4.211 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.516 -4.764 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.747 -2.362 3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.404 -2.999 3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.082 -1.283 3.172 1.00 0.00 H new ATOM 445 N ASN A 34 8.310 -3.740 -1.205 1.00 0.00 N ATOM 446 CA ASN A 34 8.151 -4.147 -2.596 1.00 0.00 C ATOM 447 C ASN A 34 8.233 -2.942 -3.528 1.00 0.00 C ATOM 448 O ASN A 34 7.554 -2.889 -4.553 1.00 0.00 O ATOM 449 CB ASN A 34 6.813 -4.865 -2.789 1.00 0.00 C ATOM 450 CG ASN A 34 6.902 -6.346 -2.475 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.364 -7.140 -3.295 1.00 0.00 O ATOM 452 ND2 ASN A 34 6.458 -6.726 -1.283 1.00 0.00 N ATOM 0 H ASN A 34 9.105 -4.167 -0.729 1.00 0.00 H new ATOM 0 HA ASN A 34 8.962 -4.831 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.061 -4.405 -2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.478 -4.734 -3.818 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.492 -7.710 -1.016 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.083 -6.034 -0.634 1.00 0.00 H new ATOM 459 N GLY A 35 9.070 -1.975 -3.164 1.00 0.00 N ATOM 460 CA GLY A 35 9.226 -0.784 -3.978 1.00 0.00 C ATOM 461 C GLY A 35 8.292 0.333 -3.557 1.00 0.00 C ATOM 462 O GLY A 35 8.639 1.511 -3.650 1.00 0.00 O ATOM 0 H GLY A 35 9.643 -1.995 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.257 -0.436 -3.913 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.040 -1.035 -5.022 1.00 0.00 H new ATOM 466 N HIS A 36 7.102 -0.036 -3.094 1.00 0.00 N ATOM 467 CA HIS A 36 6.114 0.944 -2.657 1.00 0.00 C ATOM 468 C HIS A 36 6.362 1.359 -1.210 1.00 0.00 C ATOM 469 O HIS A 36 6.628 0.519 -0.350 1.00 0.00 O ATOM 470 CB HIS A 36 4.702 0.375 -2.801 1.00 0.00 C ATOM 471 CG HIS A 36 4.357 -0.022 -4.204 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.673 0.747 -5.303 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.720 -1.116 -4.682 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.245 0.144 -6.398 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.663 -0.989 -6.048 1.00 0.00 N ATOM 0 H HIS A 36 6.798 -1.006 -3.012 1.00 0.00 H new ATOM 0 HA HIS A 36 6.209 1.826 -3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.601 -0.494 -2.151 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.983 1.117 -2.455 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.329 -1.936 -4.098 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.353 0.514 -7.407 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.240 -1.661 -6.689 1.00 0.00 H new ATOM 483 N PHE A 37 6.275 2.659 -0.949 1.00 0.00 N ATOM 484 CA PHE A 37 6.492 3.185 0.394 1.00 0.00 C ATOM 485 C PHE A 37 5.163 3.460 1.092 1.00 0.00 C ATOM 486 O PHE A 37 4.160 3.760 0.445 1.00 0.00 O ATOM 487 CB PHE A 37 7.324 4.468 0.333 1.00 0.00 C ATOM 488 CG PHE A 37 8.674 4.277 -0.296 1.00 0.00 C ATOM 489 CD1 PHE A 37 8.817 4.274 -1.674 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.801 4.101 0.491 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.058 4.099 -2.257 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.045 3.926 -0.086 1.00 0.00 C ATOM 493 CZ PHE A 37 11.174 3.924 -1.461 1.00 0.00 C ATOM 0 H PHE A 37 6.056 3.368 -1.649 1.00 0.00 H new ATOM 0 HA PHE A 37 7.035 2.434 0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.773 5.222 -0.229 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.454 4.856 1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 37 7.948 4.410 -2.301 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.706 4.101 1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.155 4.099 -3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.916 3.791 0.538 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.145 3.786 -1.913 1.00 0.00 H new ATOM 503 N PHE A 38 5.165 3.354 2.416 1.00 0.00 N ATOM 504 CA PHE A 38 3.960 3.589 3.204 1.00 0.00 C ATOM 505 C PHE A 38 4.306 4.198 4.559 1.00 0.00 C ATOM 506 O PHE A 38 5.458 4.164 4.992 1.00 0.00 O ATOM 507 CB PHE A 38 3.190 2.282 3.401 1.00 0.00 C ATOM 508 CG PHE A 38 2.932 1.540 2.121 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.955 0.863 1.478 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.665 1.520 1.560 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.720 0.178 0.300 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.424 0.837 0.383 1.00 0.00 C ATOM 513 CZ PHE A 38 2.453 0.167 -0.249 1.00 0.00 C ATOM 0 H PHE A 38 5.987 3.107 2.967 1.00 0.00 H new ATOM 0 HA PHE A 38 3.332 4.293 2.659 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.751 1.638 4.078 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.237 2.500 3.884 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.948 0.870 1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.857 2.044 2.048 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.526 -0.348 -0.190 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.431 0.827 -0.042 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.267 -0.364 -1.171 1.00 0.00 H new ATOM 523 N HIS A 39 3.300 4.757 5.225 1.00 0.00 N ATOM 524 CA HIS A 39 3.497 5.374 6.532 1.00 0.00 C ATOM 525 C HIS A 39 3.593 4.313 7.624 1.00 0.00 C ATOM 526 O HIS A 39 3.150 3.179 7.442 1.00 0.00 O ATOM 527 CB HIS A 39 2.352 6.339 6.841 1.00 0.00 C ATOM 528 CG HIS A 39 2.523 7.690 6.217 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.463 8.521 5.921 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.639 8.354 5.835 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.920 9.638 5.382 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.237 9.561 5.318 1.00 0.00 N ATOM 0 H HIS A 39 2.341 4.795 4.881 1.00 0.00 H new ATOM 0 HA HIS A 39 4.434 5.930 6.507 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.416 5.903 6.493 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.267 6.455 7.921 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.656 8.000 5.921 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.319 10.472 5.050 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.855 10.281 4.945 1.00 0.00 H new ATOM 540 N ARG A 40 4.174 4.690 8.759 1.00 0.00 N ATOM 541 CA ARG A 40 4.330 3.771 9.879 1.00 0.00 C ATOM 542 C ARG A 40 3.019 3.620 10.645 1.00 0.00 C ATOM 543 O ARG A 40 2.905 2.785 11.543 1.00 0.00 O ATOM 544 CB ARG A 40 5.429 4.263 10.822 1.00 0.00 C ATOM 545 CG ARG A 40 6.811 3.733 10.475 1.00 0.00 C ATOM 546 CD ARG A 40 7.800 3.974 11.605 1.00 0.00 C ATOM 547 NE ARG A 40 7.699 2.958 12.648 1.00 0.00 N ATOM 548 CZ ARG A 40 7.851 3.215 13.942 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.109 4.450 14.350 1.00 0.00 N ATOM 550 NH2 ARG A 40 7.744 2.236 14.832 1.00 0.00 N ATOM 0 H ARG A 40 4.544 5.626 8.926 1.00 0.00 H new ATOM 0 HA ARG A 40 4.613 2.797 9.480 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.452 5.353 10.803 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.181 3.967 11.841 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.750 2.665 10.265 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.170 4.217 9.567 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.813 3.982 11.204 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.621 4.958 12.039 1.00 0.00 H new ATOM 0 HE ARG A 40 7.501 1.998 12.368 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.191 5.205 13.669 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.225 4.645 15.344 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.545 1.285 14.522 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.861 2.435 15.826 1.00 0.00 H new ATOM 564 N SER A 41 2.032 4.435 10.285 1.00 0.00 N ATOM 565 CA SER A 41 0.730 4.395 10.941 1.00 0.00 C ATOM 566 C SER A 41 -0.320 3.772 10.027 1.00 0.00 C ATOM 567 O SER A 41 -1.104 2.922 10.451 1.00 0.00 O ATOM 568 CB SER A 41 0.297 5.805 11.347 1.00 0.00 C ATOM 569 OG SER A 41 -1.070 5.832 11.717 1.00 0.00 O ATOM 0 H SER A 41 2.109 5.131 9.543 1.00 0.00 H new ATOM 0 HA SER A 41 0.820 3.778 11.835 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.909 6.151 12.180 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.467 6.493 10.519 1.00 0.00 H new ATOM 0 HG SER A 41 -1.322 6.744 11.974 1.00 0.00 H new ATOM 575 N CYS A 42 -0.330 4.200 8.769 1.00 0.00 N ATOM 576 CA CYS A 42 -1.283 3.686 7.793 1.00 0.00 C ATOM 577 C CYS A 42 -1.103 2.184 7.596 1.00 0.00 C ATOM 578 O CYS A 42 -2.075 1.427 7.586 1.00 0.00 O ATOM 579 CB CYS A 42 -1.117 4.410 6.456 1.00 0.00 C ATOM 580 SG CYS A 42 -1.707 6.134 6.465 1.00 0.00 S ATOM 0 H CYS A 42 0.312 4.902 8.401 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.288 3.867 8.174 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.063 4.399 6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.655 3.857 5.686 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.522 6.662 5.292 1.00 0.00 H new ATOM 585 N PHE A 43 0.146 1.758 7.441 1.00 0.00 N ATOM 586 CA PHE A 43 0.454 0.347 7.244 1.00 0.00 C ATOM 587 C PHE A 43 -0.143 -0.502 8.362 1.00 0.00 C ATOM 588 O PHE A 43 0.530 -0.819 9.342 1.00 0.00 O ATOM 589 CB PHE A 43 1.969 0.137 7.183 1.00 0.00 C ATOM 590 CG PHE A 43 2.375 -1.069 6.386 1.00 0.00 C ATOM 591 CD1 PHE A 43 1.812 -2.308 6.643 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.322 -0.964 5.379 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.184 -3.421 5.912 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.697 -2.072 4.644 1.00 0.00 C ATOM 595 CZ PHE A 43 3.128 -3.302 4.911 1.00 0.00 C ATOM 0 H PHE A 43 0.962 2.370 7.448 1.00 0.00 H new ATOM 0 HA PHE A 43 0.012 0.034 6.298 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.433 1.023 6.749 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.355 0.039 8.198 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.073 -2.406 7.424 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.772 -0.005 5.167 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.737 -4.381 6.123 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.435 -1.977 3.861 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.421 -4.169 4.338 1.00 0.00 H new ATOM 605 N ARG A 44 -1.412 -0.865 8.208 1.00 0.00 N ATOM 606 CA ARG A 44 -2.102 -1.675 9.205 1.00 0.00 C ATOM 607 C ARG A 44 -2.812 -2.856 8.549 1.00 0.00 C ATOM 608 O ARG A 44 -2.850 -2.969 7.324 1.00 0.00 O ATOM 609 CB ARG A 44 -3.112 -0.823 9.975 1.00 0.00 C ATOM 610 CG ARG A 44 -2.522 0.458 10.543 1.00 0.00 C ATOM 611 CD ARG A 44 -3.593 1.334 11.173 1.00 0.00 C ATOM 612 NE ARG A 44 -3.018 2.410 11.976 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.706 3.471 12.383 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.987 3.597 12.065 1.00 0.00 N ATOM 615 NH2 ARG A 44 -3.112 4.408 13.111 1.00 0.00 N ATOM 0 H ARG A 44 -1.983 -0.611 7.402 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.358 -2.062 9.901 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.940 -0.569 9.313 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.526 -1.415 10.791 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.766 0.212 11.289 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.019 1.011 9.750 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.219 1.761 10.390 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.241 0.721 11.799 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.035 2.343 12.239 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.447 2.878 11.506 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.513 4.413 12.379 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.127 4.314 13.358 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.640 5.223 13.423 1.00 0.00 H new ATOM 629 N CYS A 45 -3.372 -3.735 9.374 1.00 0.00 N ATOM 630 CA CYS A 45 -4.079 -4.908 8.876 1.00 0.00 C ATOM 631 C CYS A 45 -5.219 -4.502 7.946 1.00 0.00 C ATOM 632 O CYS A 45 -5.625 -3.340 7.914 1.00 0.00 O ATOM 633 CB CYS A 45 -4.628 -5.732 10.043 1.00 0.00 C ATOM 634 SG CYS A 45 -5.249 -7.376 9.565 1.00 0.00 S ATOM 0 H CYS A 45 -3.349 -3.656 10.391 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.371 -5.515 8.312 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.842 -5.855 10.788 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.435 -5.175 10.519 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.874 -8.255 10.446 1.00 0.00 H new ATOM 639 N HIS A 46 -5.730 -5.468 7.189 1.00 0.00 N ATOM 640 CA HIS A 46 -6.824 -5.212 6.258 1.00 0.00 C ATOM 641 C HIS A 46 -8.156 -5.669 6.846 1.00 0.00 C ATOM 642 O HIS A 46 -9.212 -5.470 6.246 1.00 0.00 O ATOM 643 CB HIS A 46 -6.568 -5.925 4.930 1.00 0.00 C ATOM 644 CG HIS A 46 -7.730 -5.868 3.986 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.794 -6.691 3.843 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.886 -4.874 3.044 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.567 -6.184 2.827 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -8.997 -5.087 2.362 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.404 -6.435 7.202 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.875 -4.138 6.081 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.698 -5.479 4.449 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.322 -6.968 5.129 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.206 -4.050 2.888 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.491 -6.613 2.467 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.354 -4.504 1.605 1.00 0.00 H new ATOM 656 N THR A 47 -8.098 -6.283 8.024 1.00 0.00 N ATOM 657 CA THR A 47 -9.299 -6.769 8.691 1.00 0.00 C ATOM 658 C THR A 47 -9.479 -6.105 10.051 1.00 0.00 C ATOM 659 O THR A 47 -10.595 -5.766 10.446 1.00 0.00 O ATOM 660 CB THR A 47 -9.256 -8.297 8.880 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.474 -8.952 7.626 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.308 -8.748 9.883 1.00 0.00 C ATOM 0 H THR A 47 -7.232 -6.455 8.535 1.00 0.00 H new ATOM 0 HA THR A 47 -10.143 -6.513 8.050 1.00 0.00 H new ATOM 0 HB THR A 47 -8.272 -8.566 9.264 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.443 -9.923 7.754 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.259 -9.831 10.000 1.00 0.00 H new ATOM 0 HG22 THR A 47 -10.122 -8.270 10.845 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.298 -8.467 9.523 1.00 0.00 H new ATOM 670 N CYS A 48 -8.373 -5.920 10.766 1.00 0.00 N ATOM 671 CA CYS A 48 -8.409 -5.296 12.082 1.00 0.00 C ATOM 672 C CYS A 48 -7.695 -3.947 12.064 1.00 0.00 C ATOM 673 O CYS A 48 -7.696 -3.221 13.057 1.00 0.00 O ATOM 674 CB CYS A 48 -7.761 -6.213 13.122 1.00 0.00 C ATOM 675 SG CYS A 48 -6.000 -6.561 12.813 1.00 0.00 S ATOM 0 H CYS A 48 -7.441 -6.194 10.455 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.453 -5.132 12.350 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.863 -5.757 14.107 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.307 -7.156 13.150 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.854 -7.021 11.606 1.00 0.00 H new ATOM 680 N GLU A 49 -7.089 -3.620 10.927 1.00 0.00 N ATOM 681 CA GLU A 49 -6.372 -2.359 10.780 1.00 0.00 C ATOM 682 C GLU A 49 -5.436 -2.124 11.962 1.00 0.00 C ATOM 683 O GLU A 49 -5.403 -1.035 12.534 1.00 0.00 O ATOM 684 CB GLU A 49 -7.360 -1.196 10.659 1.00 0.00 C ATOM 685 CG GLU A 49 -8.139 -1.193 9.354 1.00 0.00 C ATOM 686 CD GLU A 49 -9.042 0.017 9.217 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.469 0.561 10.256 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.320 0.421 8.068 1.00 0.00 O ATOM 0 H GLU A 49 -7.080 -4.210 10.095 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.774 -2.415 9.871 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.062 -1.239 11.492 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.815 -0.256 10.749 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.440 -1.217 8.518 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.741 -2.100 9.292 1.00 0.00 H new ATOM 695 N ALA A 50 -4.678 -3.154 12.323 1.00 0.00 N ATOM 696 CA ALA A 50 -3.741 -3.061 13.435 1.00 0.00 C ATOM 697 C ALA A 50 -2.333 -2.747 12.942 1.00 0.00 C ATOM 698 O ALA A 50 -1.846 -3.359 11.990 1.00 0.00 O ATOM 699 CB ALA A 50 -3.745 -4.353 14.239 1.00 0.00 C ATOM 0 H ALA A 50 -4.695 -4.063 11.861 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.062 -2.244 14.080 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.040 -4.269 15.066 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.746 -4.534 14.632 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.452 -5.183 13.596 1.00 0.00 H new ATOM 705 N THR A 51 -1.682 -1.788 13.594 1.00 0.00 N ATOM 706 CA THR A 51 -0.330 -1.392 13.220 1.00 0.00 C ATOM 707 C THR A 51 0.536 -2.609 12.917 1.00 0.00 C ATOM 708 O THR A 51 1.066 -3.249 13.827 1.00 0.00 O ATOM 709 CB THR A 51 0.340 -0.563 14.332 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.486 0.555 14.675 1.00 0.00 O ATOM 711 CG2 THR A 51 1.710 -0.071 13.889 1.00 0.00 C ATOM 0 H THR A 51 -2.070 -1.271 14.384 1.00 0.00 H new ATOM 0 HA THR A 51 -0.417 -0.780 12.322 1.00 0.00 H new ATOM 0 HB THR A 51 0.466 -1.202 15.206 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.054 1.076 15.384 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.164 0.512 14.690 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.346 -0.925 13.657 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.603 0.553 13.002 1.00 0.00 H new ATOM 719 N LEU A 52 0.678 -2.924 11.635 1.00 0.00 N ATOM 720 CA LEU A 52 1.481 -4.066 11.212 1.00 0.00 C ATOM 721 C LEU A 52 2.970 -3.769 11.361 1.00 0.00 C ATOM 722 O LEU A 52 3.594 -3.203 10.464 1.00 0.00 O ATOM 723 CB LEU A 52 1.165 -4.427 9.759 1.00 0.00 C ATOM 724 CG LEU A 52 -0.289 -4.793 9.459 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.493 -4.989 7.965 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.692 -6.046 10.223 1.00 0.00 C ATOM 0 H LEU A 52 0.248 -2.405 10.870 1.00 0.00 H new ATOM 0 HA LEU A 52 1.231 -4.912 11.853 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.444 -3.584 9.127 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.797 -5.266 9.468 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.925 -3.971 9.787 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.534 -5.249 7.771 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.245 -4.067 7.440 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.154 -5.792 7.612 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.730 -6.292 9.997 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.050 -6.875 9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.585 -5.870 11.293 1.00 0.00 H new ATOM 738 N TRP A 53 3.533 -4.157 12.500 1.00 0.00 N ATOM 739 CA TRP A 53 4.950 -3.934 12.766 1.00 0.00 C ATOM 740 C TRP A 53 5.818 -4.752 11.816 1.00 0.00 C ATOM 741 O TRP A 53 5.389 -5.765 11.262 1.00 0.00 O ATOM 742 CB TRP A 53 5.280 -4.294 14.216 1.00 0.00 C ATOM 743 CG TRP A 53 4.121 -4.119 15.150 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.110 -5.009 15.376 1.00 0.00 C ATOM 745 CD2 TRP A 53 3.853 -2.985 15.981 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.230 -4.496 16.298 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.664 -3.256 16.685 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.504 -1.768 16.200 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.113 -2.353 17.590 1.00 0.00 C ATOM 750 CZ3 TRP A 53 3.956 -0.872 17.099 1.00 0.00 C ATOM 751 CH2 TRP A 53 2.771 -1.169 17.786 1.00 0.00 C ATOM 0 H TRP A 53 3.031 -4.627 13.253 1.00 0.00 H new ATOM 0 HA TRP A 53 5.163 -2.877 12.603 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.618 -5.329 14.258 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.109 -3.674 14.557 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.016 -5.974 14.900 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.390 -4.963 16.639 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.419 -1.532 15.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.199 -2.579 18.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.449 0.073 17.275 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.369 -0.449 18.484 1.00 0.00 H new ATOM 762 N PRO A 54 7.068 -4.307 11.622 1.00 0.00 N ATOM 763 CA PRO A 54 8.022 -4.984 10.740 1.00 0.00 C ATOM 764 C PRO A 54 8.482 -6.324 11.303 1.00 0.00 C ATOM 765 O PRO A 54 9.477 -6.890 10.852 1.00 0.00 O ATOM 766 CB PRO A 54 9.195 -4.004 10.666 1.00 0.00 C ATOM 767 CG PRO A 54 9.111 -3.217 11.928 1.00 0.00 C ATOM 768 CD PRO A 54 7.646 -3.107 12.251 1.00 0.00 C ATOM 0 HA PRO A 54 7.584 -5.219 9.770 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.146 -4.530 10.590 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.117 -3.359 9.791 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.652 -3.713 12.734 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.558 -2.231 11.803 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.471 -3.093 13.327 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.213 -2.192 11.846 1.00 0.00 H new ATOM 776 N GLY A 55 7.751 -6.828 12.293 1.00 0.00 N ATOM 777 CA GLY A 55 8.101 -8.098 12.902 1.00 0.00 C ATOM 778 C GLY A 55 6.887 -8.850 13.411 1.00 0.00 C ATOM 779 O GLY A 55 6.954 -9.529 14.435 1.00 0.00 O ATOM 0 H GLY A 55 6.923 -6.379 12.684 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.627 -8.714 12.173 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.790 -7.924 13.729 1.00 0.00 H new ATOM 783 N GLY A 56 5.773 -8.728 12.695 1.00 0.00 N ATOM 784 CA GLY A 56 4.555 -9.406 13.098 1.00 0.00 C ATOM 785 C GLY A 56 3.440 -9.247 12.083 1.00 0.00 C ATOM 786 O GLY A 56 2.318 -8.882 12.435 1.00 0.00 O ATOM 0 H GLY A 56 5.693 -8.172 11.844 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.763 -10.466 13.241 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.225 -9.013 14.060 1.00 0.00 H new ATOM 790 N TYR A 57 3.749 -9.520 10.820 1.00 0.00 N ATOM 791 CA TYR A 57 2.766 -9.401 9.750 1.00 0.00 C ATOM 792 C TYR A 57 3.171 -10.241 8.542 1.00 0.00 C ATOM 793 O TYR A 57 4.298 -10.729 8.462 1.00 0.00 O ATOM 794 CB TYR A 57 2.606 -7.937 9.337 1.00 0.00 C ATOM 795 CG TYR A 57 3.676 -7.456 8.383 1.00 0.00 C ATOM 796 CD1 TYR A 57 4.972 -7.218 8.824 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.392 -7.242 7.040 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.952 -6.778 7.956 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.366 -6.803 6.164 1.00 0.00 C ATOM 800 CZ TYR A 57 5.645 -6.573 6.627 1.00 0.00 C ATOM 801 OH TYR A 57 6.619 -6.136 5.759 1.00 0.00 O ATOM 0 H TYR A 57 4.672 -9.825 10.512 1.00 0.00 H new ATOM 0 HA TYR A 57 1.812 -9.772 10.124 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.630 -7.804 8.871 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.620 -7.313 10.230 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.217 -7.380 9.863 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.392 -7.422 6.674 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.954 -6.595 8.316 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.128 -6.641 5.123 1.00 0.00 H new ATOM 0 HH TYR A 57 6.239 -6.043 4.861 1.00 0.00 H new ATOM 811 N GLU A 58 2.243 -10.403 7.605 1.00 0.00 N ATOM 812 CA GLU A 58 2.503 -11.184 6.401 1.00 0.00 C ATOM 813 C GLU A 58 1.640 -10.697 5.240 1.00 0.00 C ATOM 814 O GLU A 58 0.565 -10.135 5.446 1.00 0.00 O ATOM 815 CB GLU A 58 2.236 -12.668 6.661 1.00 0.00 C ATOM 816 CG GLU A 58 3.465 -13.437 7.117 1.00 0.00 C ATOM 817 CD GLU A 58 4.289 -13.959 5.956 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.219 -13.363 4.862 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.005 -14.965 6.144 1.00 0.00 O ATOM 0 H GLU A 58 1.305 -10.005 7.656 1.00 0.00 H new ATOM 0 HA GLU A 58 3.551 -11.052 6.133 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.458 -12.761 7.418 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.850 -13.124 5.749 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.086 -12.789 7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.154 -14.274 7.743 1.00 0.00 H new ATOM 826 N GLN A 59 2.121 -10.916 4.021 1.00 0.00 N ATOM 827 CA GLN A 59 1.396 -10.499 2.827 1.00 0.00 C ATOM 828 C GLN A 59 0.898 -11.707 2.042 1.00 0.00 C ATOM 829 O GLN A 59 1.670 -12.374 1.352 1.00 0.00 O ATOM 830 CB GLN A 59 2.289 -9.631 1.939 1.00 0.00 C ATOM 831 CG GLN A 59 1.615 -9.181 0.653 1.00 0.00 C ATOM 832 CD GLN A 59 2.610 -8.796 -0.424 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.818 -8.767 -0.187 1.00 0.00 O ATOM 834 NE2 GLN A 59 2.107 -8.497 -1.616 1.00 0.00 N ATOM 0 H GLN A 59 3.010 -11.380 3.834 1.00 0.00 H new ATOM 0 HA GLN A 59 0.532 -9.914 3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.602 -8.752 2.502 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.192 -10.189 1.690 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.976 -9.983 0.282 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.968 -8.330 0.865 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.099 -8.534 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.729 -8.230 -2.379 1.00 0.00 H new ATOM 843 N HIS A 60 -0.398 -11.985 2.151 1.00 0.00 N ATOM 844 CA HIS A 60 -0.999 -13.115 1.451 1.00 0.00 C ATOM 845 C HIS A 60 -0.843 -12.963 -0.060 1.00 0.00 C ATOM 846 O HIS A 60 -1.212 -11.945 -0.647 1.00 0.00 O ATOM 847 CB HIS A 60 -2.479 -13.237 1.813 1.00 0.00 C ATOM 848 CG HIS A 60 -3.057 -14.588 1.524 1.00 0.00 C ATOM 849 ND1 HIS A 60 -2.998 -15.745 2.226 1.00 0.00 N flip ATOM 850 CD2 HIS A 60 -3.797 -14.865 0.394 1.00 0.00 C flip ATOM 851 CE1 HIS A 60 -3.698 -16.688 1.515 1.00 0.00 C flip ATOM 852 NE2 HIS A 60 -4.170 -16.132 0.414 1.00 0.00 N flip ATOM 0 H HIS A 60 -1.051 -11.444 2.717 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.481 -14.022 1.763 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.605 -13.016 2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.043 -12.484 1.262 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -2.522 -15.889 3.117 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.035 -14.157 -0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.840 -17.718 1.808 1.00 0.00 H new ATOM 860 N PRO A 61 -0.283 -13.997 -0.705 1.00 0.00 N ATOM 861 CA PRO A 61 -0.066 -14.002 -2.154 1.00 0.00 C ATOM 862 C PRO A 61 -1.372 -14.095 -2.936 1.00 0.00 C ATOM 863 O PRO A 61 -1.564 -13.393 -3.928 1.00 0.00 O ATOM 864 CB PRO A 61 0.783 -15.255 -2.381 1.00 0.00 C ATOM 865 CG PRO A 61 0.454 -16.148 -1.236 1.00 0.00 C ATOM 866 CD PRO A 61 0.180 -15.241 -0.068 1.00 0.00 C ATOM 0 HA PRO A 61 0.406 -13.082 -2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.544 -15.728 -3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.846 -15.014 -2.403 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.414 -16.767 -1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.280 -16.825 -1.019 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.577 -15.658 0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.075 -15.077 0.532 1.00 0.00 H new ATOM 874 N GLY A 62 -2.268 -14.966 -2.481 1.00 0.00 N ATOM 875 CA GLY A 62 -3.545 -15.134 -3.150 1.00 0.00 C ATOM 876 C GLY A 62 -4.064 -13.839 -3.743 1.00 0.00 C ATOM 877 O GLY A 62 -4.131 -13.690 -4.963 1.00 0.00 O ATOM 0 H GLY A 62 -2.132 -15.558 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.442 -15.877 -3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.275 -15.523 -2.440 1.00 0.00 H new ATOM 881 N ASP A 63 -4.434 -12.901 -2.878 1.00 0.00 N ATOM 882 CA ASP A 63 -4.950 -11.612 -3.322 1.00 0.00 C ATOM 883 C ASP A 63 -3.811 -10.640 -3.612 1.00 0.00 C ATOM 884 O ASP A 63 -3.705 -10.100 -4.712 1.00 0.00 O ATOM 885 CB ASP A 63 -5.885 -11.021 -2.266 1.00 0.00 C ATOM 886 CG ASP A 63 -7.278 -11.616 -2.327 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.390 -12.859 -2.372 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.256 -10.839 -2.332 1.00 0.00 O ATOM 0 H ASP A 63 -4.386 -13.010 -1.865 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.510 -11.772 -4.243 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.463 -11.192 -1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -5.948 -9.942 -2.404 1.00 0.00 H new ATOM 893 N GLY A 64 -2.959 -10.420 -2.614 1.00 0.00 N ATOM 894 CA GLY A 64 -1.839 -9.513 -2.781 1.00 0.00 C ATOM 895 C GLY A 64 -1.899 -8.336 -1.828 1.00 0.00 C ATOM 896 O GLY A 64 -1.527 -7.218 -2.185 1.00 0.00 O ATOM 0 H GLY A 64 -3.025 -10.854 -1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.908 -10.057 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.823 -9.145 -3.807 1.00 0.00 H new ATOM 900 N HIS A 65 -2.371 -8.586 -0.610 1.00 0.00 N ATOM 901 CA HIS A 65 -2.480 -7.538 0.398 1.00 0.00 C ATOM 902 C HIS A 65 -1.668 -7.891 1.640 1.00 0.00 C ATOM 903 O HIS A 65 -0.972 -8.906 1.670 1.00 0.00 O ATOM 904 CB HIS A 65 -3.945 -7.317 0.778 1.00 0.00 C ATOM 905 CG HIS A 65 -4.768 -6.727 -0.326 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.646 -5.416 -0.737 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.726 -7.278 -1.107 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.496 -5.186 -1.722 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.164 -6.300 -1.966 1.00 0.00 N ATOM 0 H HIS A 65 -2.684 -9.505 -0.298 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.079 -6.617 -0.026 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.382 -8.270 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.991 -6.659 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.080 -8.297 -1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.623 -4.247 -2.240 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.887 -6.415 -2.676 1.00 0.00 H new ATOM 917 N PHE A 66 -1.761 -7.047 2.662 1.00 0.00 N ATOM 918 CA PHE A 66 -1.034 -7.270 3.906 1.00 0.00 C ATOM 919 C PHE A 66 -1.998 -7.484 5.069 1.00 0.00 C ATOM 920 O PHE A 66 -2.865 -6.650 5.332 1.00 0.00 O ATOM 921 CB PHE A 66 -0.113 -6.084 4.203 1.00 0.00 C ATOM 922 CG PHE A 66 1.053 -5.981 3.262 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.246 -6.627 3.543 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.956 -5.236 2.097 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.321 -6.534 2.679 1.00 0.00 C ATOM 926 CE2 PHE A 66 2.028 -5.140 1.229 1.00 0.00 C ATOM 927 CZ PHE A 66 3.212 -5.788 1.521 1.00 0.00 C ATOM 0 H PHE A 66 -2.333 -6.202 2.653 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.430 -8.170 3.788 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.693 -5.162 4.153 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.260 -6.171 5.223 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.337 -7.210 4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.033 -4.725 1.865 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.245 -7.044 2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.939 -4.559 0.323 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.051 -5.712 0.846 1.00 0.00 H new ATOM 937 N TYR A 67 -1.840 -8.606 5.762 1.00 0.00 N ATOM 938 CA TYR A 67 -2.697 -8.932 6.895 1.00 0.00 C ATOM 939 C TYR A 67 -1.867 -9.355 8.103 1.00 0.00 C ATOM 940 O TYR A 67 -0.693 -9.703 7.973 1.00 0.00 O ATOM 941 CB TYR A 67 -3.675 -10.046 6.518 1.00 0.00 C ATOM 942 CG TYR A 67 -4.392 -9.806 5.210 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.818 -10.178 4.001 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.646 -9.207 5.182 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.470 -9.959 2.803 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.306 -8.985 3.989 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.713 -9.363 2.802 1.00 0.00 C ATOM 948 OH TYR A 67 -6.367 -9.144 1.611 1.00 0.00 O ATOM 0 H TYR A 67 -1.126 -9.305 5.559 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.261 -8.038 7.160 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.132 -10.989 6.457 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.413 -10.154 7.313 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.845 -10.647 3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.113 -8.910 6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.008 -10.253 1.872 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.280 -8.518 3.985 1.00 0.00 H new ATOM 0 HH TYR A 67 -5.941 -9.670 0.902 1.00 0.00 H new ATOM 958 N CYS A 68 -2.486 -9.323 9.279 1.00 0.00 N ATOM 959 CA CYS A 68 -1.806 -9.703 10.511 1.00 0.00 C ATOM 960 C CYS A 68 -1.640 -11.217 10.596 1.00 0.00 C ATOM 961 O CYS A 68 -2.197 -11.961 9.787 1.00 0.00 O ATOM 962 CB CYS A 68 -2.587 -9.195 11.726 1.00 0.00 C ATOM 963 SG CYS A 68 -4.220 -9.974 11.939 1.00 0.00 S ATOM 0 H CYS A 68 -3.457 -9.038 9.404 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.816 -9.247 10.506 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.994 -9.368 12.624 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.720 -8.117 11.634 1.00 0.00 H new ATOM 0 HG CYS A 68 -5.096 -9.067 12.255 1.00 0.00 H new ATOM 968 N LEU A 69 -0.871 -11.668 11.582 1.00 0.00 N ATOM 969 CA LEU A 69 -0.631 -13.094 11.774 1.00 0.00 C ATOM 970 C LEU A 69 -1.809 -13.753 12.485 1.00 0.00 C ATOM 971 O LEU A 69 -1.690 -14.864 13.002 1.00 0.00 O ATOM 972 CB LEU A 69 0.652 -13.311 12.578 1.00 0.00 C ATOM 973 CG LEU A 69 1.882 -12.539 12.101 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.096 -12.894 12.945 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.152 -12.821 10.630 1.00 0.00 C ATOM 0 H LEU A 69 -0.403 -11.067 12.260 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.519 -13.555 10.792 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.457 -13.039 13.615 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.889 -14.375 12.566 1.00 0.00 H new ATOM 0 HG LEU A 69 1.685 -11.473 12.216 1.00 0.00 H new ATOM 0 HD11 LEU A 69 3.962 -12.335 12.590 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.902 -12.640 13.987 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.296 -13.962 12.863 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.031 -12.263 10.308 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.328 -13.888 10.490 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.290 -12.515 10.037 1.00 0.00 H new ATOM 987 N GLN A 70 -2.944 -13.062 12.506 1.00 0.00 N ATOM 988 CA GLN A 70 -4.143 -13.581 13.152 1.00 0.00 C ATOM 989 C GLN A 70 -5.331 -13.557 12.196 1.00 0.00 C ATOM 990 O GLN A 70 -6.362 -14.179 12.455 1.00 0.00 O ATOM 991 CB GLN A 70 -4.466 -12.767 14.406 1.00 0.00 C ATOM 992 CG GLN A 70 -5.698 -13.256 15.149 1.00 0.00 C ATOM 993 CD GLN A 70 -5.864 -12.596 16.503 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.222 -11.586 16.797 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.728 -13.162 17.337 1.00 0.00 N ATOM 0 H GLN A 70 -3.058 -12.141 12.083 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.951 -14.615 13.438 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.610 -12.798 15.080 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.612 -11.724 14.124 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.583 -13.062 14.544 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.633 -14.336 15.281 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -7.239 -13.998 17.053 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.881 -12.761 18.262 1.00 0.00 H new ATOM 1004 N HIS A 71 -5.179 -12.836 11.090 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.240 -12.731 10.094 1.00 0.00 C ATOM 1006 C HIS A 71 -5.756 -13.217 8.731 1.00 0.00 C ATOM 1007 O HIS A 71 -6.559 -13.527 7.850 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.730 -11.286 9.990 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.698 -10.903 11.066 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -8.104 -9.603 11.285 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.344 -11.657 11.986 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.956 -9.574 12.294 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -9.119 -10.808 12.737 1.00 0.00 N ATOM 0 H HIS A 71 -4.332 -12.316 10.861 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.068 -13.365 10.413 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.871 -10.616 10.030 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.203 -11.140 9.019 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.265 -12.727 12.107 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.437 -8.692 12.689 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.723 -11.085 13.511 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.440 -13.279 8.565 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.848 -13.726 7.308 1.00 0.00 C ATOM 1023 C LEU A 72 -4.443 -15.061 6.871 1.00 0.00 C ATOM 1024 O LEU A 72 -4.319 -16.077 7.555 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.331 -13.854 7.453 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.556 -14.151 6.169 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.155 -12.859 5.476 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.330 -15.001 6.470 1.00 0.00 C ATOM 0 H LEU A 72 -3.762 -13.026 9.284 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.072 -12.981 6.544 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.947 -12.927 7.879 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.121 -14.646 8.172 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.206 -14.712 5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.604 -13.091 4.564 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.049 -12.288 5.225 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.524 -12.270 6.141 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.209 -15.202 5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.322 -14.467 7.161 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.642 -15.943 6.920 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.102 -15.061 5.703 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.727 -16.265 5.147 1.00 0.00 C ATOM 1042 C PRO A 73 -4.698 -17.288 4.678 1.00 0.00 C ATOM 1043 O PRO A 73 -3.493 -17.060 4.780 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.530 -15.731 3.958 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.833 -14.475 3.563 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.289 -13.886 4.835 1.00 0.00 C ATOM 0 HA PRO A 73 -6.332 -16.789 5.887 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.547 -16.449 3.138 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.566 -15.538 4.235 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.031 -14.680 2.854 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.521 -13.784 3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.350 -13.359 4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.982 -13.168 5.274 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.182 -18.414 4.164 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.302 -19.472 3.679 1.00 0.00 C ATOM 1056 C GLN A 74 -5.011 -20.337 2.643 1.00 0.00 C ATOM 1057 O GLN A 74 -6.136 -20.789 2.859 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.824 -20.340 4.845 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.709 -19.704 5.659 1.00 0.00 C ATOM 1060 CD GLN A 74 -3.230 -18.860 6.805 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -4.440 -18.702 6.974 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -2.319 -18.313 7.600 1.00 0.00 N ATOM 0 H GLN A 74 -6.177 -18.618 4.072 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.439 -19.004 3.205 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.668 -20.549 5.502 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.478 -21.298 4.456 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.062 -20.487 6.055 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.096 -19.083 5.005 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -1.327 -18.470 7.423 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -2.611 -17.735 8.388 1.00 0.00 H new