USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=16 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 45 CYS SG : rot 138:sc= 2.18 USER MOD Set 1.2: A 48 CYS SG : rot -61:sc= -0.465 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -1 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -7.98! C(o=-7.3!,f=-9.1!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= -0.288 X(o=-0.82,f=-0.54) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.534 USER MOD Set 3.1: A 34 ASN : amide:sc= 0.0881 X(o=0.15,f=0.42) USER MOD Set 3.2: A 59 GLN : amide:sc= 0.0631 X(o=0.15,f=0.42) USER MOD Set 4.1: A 18 CYS SG : rot 148:sc= 1.24 USER MOD Set 4.2: A 21 CYS SG : rot -52:sc= -0.81 USER MOD Set 4.3: A 39 HIS : no HD1:sc= -2.14! C(o=-1.7!,f=-4.5!) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HE2:sc= -1.91 K(o=-1.9,f=-6.1!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 39:sc= 0.0795 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 41 SER OG : rot 180:sc= -0.231 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.59 F(o=-3.3!,f=-1.6) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.00286 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= -3.9! C(o=-3.9!,f=-4.8!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 74 GLN : amide:sc= -0.135 X(o=-0.13,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.866 9.293 -4.386 1.00 0.00 N ATOM 167 CA ASP A 16 8.028 8.897 -2.992 1.00 0.00 C ATOM 168 C ASP A 16 6.879 9.426 -2.140 1.00 0.00 C ATOM 169 O ASP A 16 7.087 10.228 -1.227 1.00 0.00 O ATOM 170 CB ASP A 16 9.362 9.408 -2.446 1.00 0.00 C ATOM 171 CG ASP A 16 9.958 8.478 -1.408 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.284 7.326 -1.762 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.096 8.901 -0.241 1.00 0.00 O ATOM 0 HA ASP A 16 8.019 7.808 -2.946 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.066 9.527 -3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.217 10.394 -2.005 1.00 0.00 H new ATOM 178 N LEU A 17 5.667 8.975 -2.443 1.00 0.00 N ATOM 179 CA LEU A 17 4.484 9.403 -1.705 1.00 0.00 C ATOM 180 C LEU A 17 3.654 8.203 -1.262 1.00 0.00 C ATOM 181 O LEU A 17 3.348 7.317 -2.061 1.00 0.00 O ATOM 182 CB LEU A 17 3.632 10.336 -2.567 1.00 0.00 C ATOM 183 CG LEU A 17 4.398 11.268 -3.507 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.439 11.992 -4.439 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.226 12.265 -2.711 1.00 0.00 C ATOM 0 H LEU A 17 5.478 8.313 -3.195 1.00 0.00 H new ATOM 0 HA LEU A 17 4.815 9.940 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.954 9.727 -3.165 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.015 10.946 -1.907 1.00 0.00 H new ATOM 0 HG LEU A 17 5.075 10.666 -4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.002 12.651 -5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.890 11.263 -5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.736 12.583 -3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.764 12.920 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.568 12.862 -2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.940 11.728 -2.086 1.00 0.00 H new ATOM 197 N CYS A 18 3.291 8.180 0.016 1.00 0.00 N ATOM 198 CA CYS A 18 2.495 7.090 0.567 1.00 0.00 C ATOM 199 C CYS A 18 1.525 6.544 -0.477 1.00 0.00 C ATOM 200 O CYS A 18 1.042 7.281 -1.336 1.00 0.00 O ATOM 201 CB CYS A 18 1.722 7.567 1.798 1.00 0.00 C ATOM 202 SG CYS A 18 0.873 6.234 2.704 1.00 0.00 S ATOM 0 H CYS A 18 3.536 8.905 0.690 1.00 0.00 H new ATOM 0 HA CYS A 18 3.174 6.289 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.412 8.070 2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.985 8.307 1.487 1.00 0.00 H new ATOM 0 HG CYS A 18 0.839 6.524 3.971 1.00 0.00 H new ATOM 207 N ALA A 19 1.245 5.247 -0.395 1.00 0.00 N ATOM 208 CA ALA A 19 0.332 4.603 -1.330 1.00 0.00 C ATOM 209 C ALA A 19 -1.096 4.610 -0.796 1.00 0.00 C ATOM 210 O ALA A 19 -2.056 4.491 -1.559 1.00 0.00 O ATOM 211 CB ALA A 19 0.784 3.178 -1.612 1.00 0.00 C ATOM 0 H ALA A 19 1.638 4.622 0.309 1.00 0.00 H new ATOM 0 HA ALA A 19 0.347 5.169 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.093 2.709 -2.312 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.784 3.192 -2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.799 2.610 -0.682 1.00 0.00 H new ATOM 217 N LEU A 20 -1.231 4.751 0.518 1.00 0.00 N ATOM 218 CA LEU A 20 -2.543 4.773 1.155 1.00 0.00 C ATOM 219 C LEU A 20 -3.171 6.160 1.058 1.00 0.00 C ATOM 220 O LEU A 20 -4.179 6.351 0.377 1.00 0.00 O ATOM 221 CB LEU A 20 -2.427 4.354 2.621 1.00 0.00 C ATOM 222 CG LEU A 20 -2.638 2.868 2.912 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.313 2.122 2.870 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.314 2.680 4.263 1.00 0.00 C ATOM 0 H LEU A 20 -0.448 4.852 1.163 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.186 4.065 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.439 4.638 2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.154 4.924 3.200 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.289 2.456 2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.483 1.066 3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.867 2.228 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.638 2.536 3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.456 1.616 4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.688 3.108 5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.282 3.181 4.258 1.00 0.00 H new ATOM 236 N CYS A 21 -2.568 7.126 1.744 1.00 0.00 N ATOM 237 CA CYS A 21 -3.066 8.496 1.735 1.00 0.00 C ATOM 238 C CYS A 21 -2.634 9.224 0.465 1.00 0.00 C ATOM 239 O CYS A 21 -3.450 9.841 -0.217 1.00 0.00 O ATOM 240 CB CYS A 21 -2.562 9.252 2.966 1.00 0.00 C ATOM 241 SG CYS A 21 -0.755 9.186 3.190 1.00 0.00 S ATOM 0 H CYS A 21 -1.733 6.985 2.313 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.155 8.460 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.870 10.295 2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.043 8.841 3.854 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.358 7.949 3.149 1.00 0.00 H new ATOM 246 N GLY A 22 -1.344 9.146 0.155 1.00 0.00 N ATOM 247 CA GLY A 22 -0.825 9.801 -1.032 1.00 0.00 C ATOM 248 C GLY A 22 -0.132 11.111 -0.715 1.00 0.00 C ATOM 249 O GLY A 22 -0.232 12.073 -1.475 1.00 0.00 O ATOM 0 H GLY A 22 -0.649 8.641 0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.123 9.134 -1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.643 9.985 -1.728 1.00 0.00 H new ATOM 253 N GLU A 23 0.572 11.148 0.413 1.00 0.00 N ATOM 254 CA GLU A 23 1.282 12.352 0.829 1.00 0.00 C ATOM 255 C GLU A 23 2.792 12.147 0.752 1.00 0.00 C ATOM 256 O GLU A 23 3.266 11.081 0.357 1.00 0.00 O ATOM 257 CB GLU A 23 0.881 12.740 2.254 1.00 0.00 C ATOM 258 CG GLU A 23 -0.551 13.234 2.370 1.00 0.00 C ATOM 259 CD GLU A 23 -0.790 14.515 1.594 1.00 0.00 C ATOM 260 OE1 GLU A 23 0.070 15.417 1.656 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.840 14.614 0.924 1.00 0.00 O ATOM 0 H GLU A 23 0.666 10.360 1.053 1.00 0.00 H new ATOM 0 HA GLU A 23 1.007 13.158 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.013 11.877 2.907 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.555 13.518 2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.229 12.461 2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.790 13.400 3.420 1.00 0.00 H new ATOM 268 N HIS A 24 3.544 13.175 1.131 1.00 0.00 N ATOM 269 CA HIS A 24 5.000 13.109 1.105 1.00 0.00 C ATOM 270 C HIS A 24 5.513 12.037 2.063 1.00 0.00 C ATOM 271 O HIS A 24 4.854 11.706 3.050 1.00 0.00 O ATOM 272 CB HIS A 24 5.601 14.466 1.472 1.00 0.00 C ATOM 273 CG HIS A 24 7.026 14.627 1.041 1.00 0.00 C ATOM 274 ND1 HIS A 24 8.065 13.909 1.595 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.582 15.429 0.103 1.00 0.00 C ATOM 276 CE1 HIS A 24 9.199 14.264 1.017 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.934 15.184 0.107 1.00 0.00 N ATOM 0 H HIS A 24 3.168 14.064 1.460 1.00 0.00 H new ATOM 0 HA HIS A 24 5.308 12.845 0.093 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.001 15.254 1.017 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.539 14.601 2.552 1.00 0.00 H new ATOM 0 HD1 HIS A 24 7.973 13.213 2.335 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.060 16.131 -0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.177 13.869 1.249 1.00 0.00 H new ATOM 285 N LEU A 25 6.689 11.498 1.765 1.00 0.00 N ATOM 286 CA LEU A 25 7.290 10.463 2.599 1.00 0.00 C ATOM 287 C LEU A 25 8.679 10.881 3.070 1.00 0.00 C ATOM 288 O LEU A 25 9.317 11.744 2.466 1.00 0.00 O ATOM 289 CB LEU A 25 7.375 9.145 1.828 1.00 0.00 C ATOM 290 CG LEU A 25 6.053 8.408 1.609 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.176 7.422 0.457 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.623 7.694 2.882 1.00 0.00 C ATOM 0 H LEU A 25 7.246 11.760 0.952 1.00 0.00 H new ATOM 0 HA LEU A 25 6.657 10.324 3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.822 9.345 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.055 8.479 2.360 1.00 0.00 H new ATOM 0 HG LEU A 25 5.288 9.141 1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.226 6.907 0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.437 7.959 -0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.954 6.693 0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.680 7.175 2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.387 6.972 3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.493 8.423 3.682 1.00 0.00 H new ATOM 304 N TYR A 26 9.144 10.262 4.149 1.00 0.00 N ATOM 305 CA TYR A 26 10.458 10.569 4.701 1.00 0.00 C ATOM 306 C TYR A 26 11.400 9.378 4.560 1.00 0.00 C ATOM 307 O TYR A 26 10.963 8.228 4.510 1.00 0.00 O ATOM 308 CB TYR A 26 10.335 10.966 6.174 1.00 0.00 C ATOM 309 CG TYR A 26 11.518 11.755 6.688 1.00 0.00 C ATOM 310 CD1 TYR A 26 12.050 12.806 5.952 1.00 0.00 C ATOM 311 CD2 TYR A 26 12.104 11.449 7.910 1.00 0.00 C ATOM 312 CE1 TYR A 26 13.130 13.530 6.417 1.00 0.00 C ATOM 313 CE2 TYR A 26 13.184 12.169 8.385 1.00 0.00 C ATOM 314 CZ TYR A 26 13.693 13.208 7.634 1.00 0.00 C ATOM 315 OH TYR A 26 14.770 13.926 8.103 1.00 0.00 O ATOM 0 H TYR A 26 8.630 9.544 4.659 1.00 0.00 H new ATOM 0 HA TYR A 26 10.874 11.406 4.140 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.429 11.557 6.308 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.220 10.065 6.776 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.611 13.062 4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.709 10.634 8.499 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.531 14.344 5.831 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.627 11.920 9.338 1.00 0.00 H new ATOM 0 HH TYR A 26 15.045 13.572 8.974 1.00 0.00 H new ATOM 325 N VAL A 27 12.697 9.662 4.497 1.00 0.00 N ATOM 326 CA VAL A 27 13.704 8.616 4.364 1.00 0.00 C ATOM 327 C VAL A 27 13.505 7.526 5.411 1.00 0.00 C ATOM 328 O VAL A 27 13.760 6.349 5.154 1.00 0.00 O ATOM 329 CB VAL A 27 15.128 9.187 4.496 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.299 9.891 5.833 1.00 0.00 C ATOM 331 CG2 VAL A 27 16.162 8.083 4.329 1.00 0.00 C ATOM 0 H VAL A 27 13.075 10.608 4.536 1.00 0.00 H new ATOM 0 HA VAL A 27 13.585 8.186 3.369 1.00 0.00 H new ATOM 0 HB VAL A 27 15.282 9.920 3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.311 10.288 5.908 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.582 10.709 5.908 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.126 9.182 6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.163 8.504 4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.012 7.325 5.098 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.053 7.628 3.344 1.00 0.00 H new ATOM 341 N LEU A 28 13.050 7.925 6.594 1.00 0.00 N ATOM 342 CA LEU A 28 12.816 6.983 7.682 1.00 0.00 C ATOM 343 C LEU A 28 11.357 6.540 7.715 1.00 0.00 C ATOM 344 O LEU A 28 11.057 5.352 7.597 1.00 0.00 O ATOM 345 CB LEU A 28 13.200 7.614 9.021 1.00 0.00 C ATOM 346 CG LEU A 28 14.696 7.813 9.266 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.926 8.685 10.490 1.00 0.00 C ATOM 348 CD2 LEU A 28 15.393 6.470 9.427 1.00 0.00 C ATOM 0 H LEU A 28 12.836 8.895 6.824 1.00 0.00 H new ATOM 0 HA LEU A 28 13.439 6.105 7.509 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.708 8.584 9.097 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.801 6.990 9.821 1.00 0.00 H new ATOM 0 HG LEU A 28 15.122 8.320 8.400 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.997 8.815 10.648 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.461 9.659 10.336 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.486 8.207 11.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.457 6.631 9.601 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.964 5.937 10.275 1.00 0.00 H new ATOM 0 HD23 LEU A 28 15.258 5.879 8.521 1.00 0.00 H new ATOM 360 N GLU A 29 10.455 7.503 7.873 1.00 0.00 N ATOM 361 CA GLU A 29 9.027 7.211 7.920 1.00 0.00 C ATOM 362 C GLU A 29 8.635 6.233 6.816 1.00 0.00 C ATOM 363 O GLU A 29 8.106 5.155 7.087 1.00 0.00 O ATOM 364 CB GLU A 29 8.216 8.502 7.785 1.00 0.00 C ATOM 365 CG GLU A 29 8.600 9.571 8.793 1.00 0.00 C ATOM 366 CD GLU A 29 7.773 10.834 8.648 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.612 10.734 8.201 1.00 0.00 O ATOM 368 OE2 GLU A 29 8.288 11.922 8.981 1.00 0.00 O ATOM 0 H GLU A 29 10.687 8.491 7.971 1.00 0.00 H new ATOM 0 HA GLU A 29 8.807 6.751 8.883 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.347 8.900 6.779 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.157 8.270 7.900 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.478 9.175 9.801 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.655 9.816 8.673 1.00 0.00 H new ATOM 375 N ARG A 30 8.898 6.618 5.572 1.00 0.00 N ATOM 376 CA ARG A 30 8.572 5.776 4.427 1.00 0.00 C ATOM 377 C ARG A 30 8.801 4.303 4.752 1.00 0.00 C ATOM 378 O ARG A 30 9.849 3.928 5.278 1.00 0.00 O ATOM 379 CB ARG A 30 9.413 6.179 3.215 1.00 0.00 C ATOM 380 CG ARG A 30 10.815 5.590 3.224 1.00 0.00 C ATOM 381 CD ARG A 30 11.717 6.285 2.216 1.00 0.00 C ATOM 382 NE ARG A 30 13.052 5.693 2.177 1.00 0.00 N ATOM 383 CZ ARG A 30 14.079 6.237 1.535 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.926 7.381 0.881 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.263 5.638 1.545 1.00 0.00 N ATOM 0 H ARG A 30 9.336 7.507 5.331 1.00 0.00 H new ATOM 0 HA ARG A 30 7.517 5.918 4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.901 5.863 2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.485 7.266 3.178 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.243 5.683 4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.765 4.525 2.996 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.266 6.227 1.225 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.796 7.342 2.469 1.00 0.00 H new ATOM 0 HE ARG A 30 13.203 4.813 2.670 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.018 7.845 0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.717 7.797 0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.385 4.758 2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.051 6.057 1.051 1.00 0.00 H new ATOM 399 N LEU A 31 7.813 3.473 4.436 1.00 0.00 N ATOM 400 CA LEU A 31 7.906 2.040 4.695 1.00 0.00 C ATOM 401 C LEU A 31 8.170 1.270 3.405 1.00 0.00 C ATOM 402 O LEU A 31 7.257 1.035 2.612 1.00 0.00 O ATOM 403 CB LEU A 31 6.619 1.535 5.349 1.00 0.00 C ATOM 404 CG LEU A 31 6.748 0.268 6.194 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.053 0.620 7.642 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.478 -0.566 6.103 1.00 0.00 C ATOM 0 H LEU A 31 6.939 3.767 4.000 1.00 0.00 H new ATOM 0 HA LEU A 31 8.741 1.872 5.375 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.220 2.329 5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.885 1.351 4.565 1.00 0.00 H new ATOM 0 HG LEU A 31 7.576 -0.323 5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.141 -0.295 8.228 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.990 1.175 7.692 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.247 1.233 8.045 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.588 -1.464 6.711 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.633 0.018 6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.303 -0.850 5.065 1.00 0.00 H new ATOM 418 N CYS A 32 9.423 0.878 3.202 1.00 0.00 N ATOM 419 CA CYS A 32 9.808 0.132 2.009 1.00 0.00 C ATOM 420 C CYS A 32 9.188 -1.261 2.015 1.00 0.00 C ATOM 421 O CYS A 32 9.644 -2.152 2.733 1.00 0.00 O ATOM 422 CB CYS A 32 11.330 0.026 1.918 1.00 0.00 C ATOM 423 SG CYS A 32 12.099 -0.796 3.333 1.00 0.00 S ATOM 0 H CYS A 32 10.190 1.064 3.848 1.00 0.00 H new ATOM 0 HA CYS A 32 9.436 0.671 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.592 -0.517 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.748 1.028 1.822 1.00 0.00 H new ATOM 0 HG CYS A 32 11.360 -1.798 3.707 1.00 0.00 H new ATOM 429 N VAL A 33 8.144 -1.443 1.213 1.00 0.00 N ATOM 430 CA VAL A 33 7.460 -2.727 1.126 1.00 0.00 C ATOM 431 C VAL A 33 7.230 -3.131 -0.326 1.00 0.00 C ATOM 432 O VAL A 33 6.361 -2.583 -1.003 1.00 0.00 O ATOM 433 CB VAL A 33 6.105 -2.693 1.858 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.401 -4.036 1.741 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.298 -2.308 3.317 1.00 0.00 C ATOM 0 H VAL A 33 7.753 -0.716 0.614 1.00 0.00 H new ATOM 0 HA VAL A 33 8.106 -3.462 1.607 1.00 0.00 H new ATOM 0 HB VAL A 33 5.476 -1.938 1.387 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.446 -3.993 2.264 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.229 -4.266 0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.023 -4.813 2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.331 -2.289 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.945 -3.038 3.803 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.757 -1.321 3.375 1.00 0.00 H new ATOM 445 N ASN A 34 8.016 -4.093 -0.799 1.00 0.00 N ATOM 446 CA ASN A 34 7.899 -4.570 -2.172 1.00 0.00 C ATOM 447 C ASN A 34 8.176 -3.445 -3.164 1.00 0.00 C ATOM 448 O ASN A 34 7.647 -3.439 -4.275 1.00 0.00 O ATOM 449 CB ASN A 34 6.503 -5.149 -2.415 1.00 0.00 C ATOM 450 CG ASN A 34 6.353 -6.550 -1.856 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.199 -7.022 -1.096 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.271 -7.223 -2.230 1.00 0.00 N ATOM 0 H ASN A 34 8.741 -4.557 -0.252 1.00 0.00 H new ATOM 0 HA ASN A 34 8.641 -5.354 -2.323 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.758 -4.497 -1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.300 -5.164 -3.486 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.115 -8.170 -1.885 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.596 -6.793 -2.862 1.00 0.00 H new ATOM 459 N GLY A 35 9.010 -2.494 -2.755 1.00 0.00 N ATOM 460 CA GLY A 35 9.343 -1.378 -3.620 1.00 0.00 C ATOM 461 C GLY A 35 8.524 -0.141 -3.312 1.00 0.00 C ATOM 462 O GLY A 35 9.013 0.983 -3.431 1.00 0.00 O ATOM 0 H GLY A 35 9.461 -2.477 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.402 -1.144 -3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.182 -1.667 -4.659 1.00 0.00 H new ATOM 466 N HIS A 36 7.272 -0.346 -2.915 1.00 0.00 N ATOM 467 CA HIS A 36 6.382 0.763 -2.590 1.00 0.00 C ATOM 468 C HIS A 36 6.710 1.338 -1.215 1.00 0.00 C ATOM 469 O HIS A 36 7.327 0.672 -0.384 1.00 0.00 O ATOM 470 CB HIS A 36 4.924 0.303 -2.628 1.00 0.00 C ATOM 471 CG HIS A 36 4.518 -0.293 -3.941 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.768 0.316 -5.153 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.878 -1.450 -4.228 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.297 -0.441 -6.128 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.752 -1.519 -5.593 1.00 0.00 N ATOM 0 H HIS A 36 6.851 -1.269 -2.811 1.00 0.00 H new ATOM 0 HA HIS A 36 6.528 1.544 -3.336 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.763 -0.432 -1.839 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.278 1.153 -2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.531 -2.183 -3.515 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.349 -0.217 -7.183 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.310 -2.279 -6.110 1.00 0.00 H new ATOM 483 N PHE A 37 6.294 2.579 -0.983 1.00 0.00 N ATOM 484 CA PHE A 37 6.546 3.244 0.290 1.00 0.00 C ATOM 485 C PHE A 37 5.236 3.654 0.957 1.00 0.00 C ATOM 486 O PHE A 37 4.303 4.106 0.293 1.00 0.00 O ATOM 487 CB PHE A 37 7.432 4.474 0.080 1.00 0.00 C ATOM 488 CG PHE A 37 8.799 4.145 -0.447 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.801 3.715 0.408 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.082 4.265 -1.798 1.00 0.00 C ATOM 491 CE1 PHE A 37 11.060 3.412 -0.076 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.339 3.963 -2.287 1.00 0.00 C ATOM 493 CZ PHE A 37 11.329 3.535 -1.425 1.00 0.00 C ATOM 0 H PHE A 37 5.781 3.144 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 37 7.062 2.541 0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.938 5.154 -0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.534 5.004 1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.596 3.615 1.464 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.311 4.598 -2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.833 3.079 0.601 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.547 4.062 -3.342 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.312 3.297 -1.805 1.00 0.00 H new ATOM 503 N PHE A 38 5.175 3.493 2.275 1.00 0.00 N ATOM 504 CA PHE A 38 3.980 3.844 3.033 1.00 0.00 C ATOM 505 C PHE A 38 4.350 4.378 4.414 1.00 0.00 C ATOM 506 O PHE A 38 5.462 4.164 4.898 1.00 0.00 O ATOM 507 CB PHE A 38 3.063 2.628 3.173 1.00 0.00 C ATOM 508 CG PHE A 38 3.013 1.770 1.941 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.118 1.031 1.550 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.861 1.702 1.175 1.00 0.00 C ATOM 511 CE1 PHE A 38 4.075 0.240 0.417 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.812 0.912 0.041 1.00 0.00 C ATOM 513 CZ PHE A 38 2.921 0.182 -0.339 1.00 0.00 C ATOM 0 H PHE A 38 5.939 3.122 2.840 1.00 0.00 H new ATOM 0 HA PHE A 38 3.452 4.627 2.489 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.401 2.023 4.014 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.055 2.968 3.410 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.023 1.073 2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.991 2.272 1.467 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.943 -0.332 0.124 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.907 0.866 -0.547 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.886 -0.433 -1.226 1.00 0.00 H new ATOM 523 N HIS A 39 3.409 5.075 5.044 1.00 0.00 N ATOM 524 CA HIS A 39 3.635 5.641 6.369 1.00 0.00 C ATOM 525 C HIS A 39 3.545 4.561 7.443 1.00 0.00 C ATOM 526 O HIS A 39 2.528 3.877 7.566 1.00 0.00 O ATOM 527 CB HIS A 39 2.619 6.747 6.655 1.00 0.00 C ATOM 528 CG HIS A 39 2.847 7.991 5.853 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.820 8.746 5.327 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.993 8.613 5.491 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.325 9.778 4.674 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.642 9.720 4.758 1.00 0.00 N ATOM 0 H HIS A 39 2.483 5.261 4.658 1.00 0.00 H new ATOM 0 HA HIS A 39 4.638 6.066 6.389 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.617 6.371 6.450 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.655 6.997 7.715 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.997 8.297 5.733 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.758 10.539 4.159 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.292 10.389 4.346 1.00 0.00 H new ATOM 540 N ARG A 40 4.615 4.412 8.217 1.00 0.00 N ATOM 541 CA ARG A 40 4.657 3.414 9.279 1.00 0.00 C ATOM 542 C ARG A 40 3.311 3.323 9.994 1.00 0.00 C ATOM 543 O ARG A 40 2.969 2.288 10.564 1.00 0.00 O ATOM 544 CB ARG A 40 5.758 3.754 10.285 1.00 0.00 C ATOM 545 CG ARG A 40 7.160 3.667 9.704 1.00 0.00 C ATOM 546 CD ARG A 40 8.213 3.594 10.799 1.00 0.00 C ATOM 547 NE ARG A 40 9.446 2.966 10.332 1.00 0.00 N ATOM 548 CZ ARG A 40 10.422 2.570 11.141 1.00 0.00 C ATOM 549 NH1 ARG A 40 10.309 2.737 12.452 1.00 0.00 N ATOM 550 NH2 ARG A 40 11.513 2.006 10.641 1.00 0.00 N ATOM 0 H ARG A 40 5.464 4.970 8.129 1.00 0.00 H new ATOM 0 HA ARG A 40 4.875 2.447 8.825 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.593 4.762 10.665 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.683 3.077 11.136 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.236 2.787 9.065 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.348 4.536 9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.432 4.599 11.159 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.818 3.032 11.645 1.00 0.00 H new ATOM 0 HE ARG A 40 9.564 2.824 9.329 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.471 3.170 12.841 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.060 2.432 13.072 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.604 1.876 9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.261 1.703 11.264 1.00 0.00 H new ATOM 564 N SER A 41 2.554 4.415 9.958 1.00 0.00 N ATOM 565 CA SER A 41 1.248 4.461 10.606 1.00 0.00 C ATOM 566 C SER A 41 0.162 3.924 9.678 1.00 0.00 C ATOM 567 O SER A 41 -0.606 3.036 10.050 1.00 0.00 O ATOM 568 CB SER A 41 0.913 5.893 11.026 1.00 0.00 C ATOM 569 OG SER A 41 -0.077 5.909 12.040 1.00 0.00 O ATOM 0 H SER A 41 2.822 5.279 9.487 1.00 0.00 H new ATOM 0 HA SER A 41 1.288 3.830 11.494 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.814 6.390 11.385 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.562 6.456 10.161 1.00 0.00 H new ATOM 0 HG SER A 41 -0.272 6.836 12.292 1.00 0.00 H new ATOM 575 N CYS A 42 0.105 4.469 8.468 1.00 0.00 N ATOM 576 CA CYS A 42 -0.886 4.047 7.485 1.00 0.00 C ATOM 577 C CYS A 42 -0.855 2.533 7.296 1.00 0.00 C ATOM 578 O CYS A 42 -1.868 1.855 7.468 1.00 0.00 O ATOM 579 CB CYS A 42 -0.635 4.744 6.146 1.00 0.00 C ATOM 580 SG CYS A 42 -1.363 6.410 6.027 1.00 0.00 S ATOM 0 H CYS A 42 0.734 5.204 8.144 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.872 4.329 7.855 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.440 4.816 5.982 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.039 4.125 5.345 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.095 6.918 4.861 1.00 0.00 H new ATOM 585 N PHE A 43 0.314 2.010 6.943 1.00 0.00 N ATOM 586 CA PHE A 43 0.478 0.577 6.730 1.00 0.00 C ATOM 587 C PHE A 43 -0.038 -0.213 7.930 1.00 0.00 C ATOM 588 O PHE A 43 0.635 -0.313 8.956 1.00 0.00 O ATOM 589 CB PHE A 43 1.949 0.242 6.479 1.00 0.00 C ATOM 590 CG PHE A 43 2.150 -1.011 5.674 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.188 -2.249 6.294 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.301 -0.949 4.298 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.372 -3.404 5.557 1.00 0.00 C ATOM 594 CE2 PHE A 43 2.485 -2.100 3.556 1.00 0.00 C ATOM 595 CZ PHE A 43 2.522 -3.329 4.186 1.00 0.00 C ATOM 0 H PHE A 43 1.162 2.557 6.798 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.106 0.296 5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.420 1.077 5.960 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.457 0.134 7.437 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.073 -2.313 7.366 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.275 0.009 3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.398 -4.363 6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.600 -2.039 2.484 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.668 -4.229 3.608 1.00 0.00 H new ATOM 605 N ARG A 44 -1.236 -0.771 7.792 1.00 0.00 N ATOM 606 CA ARG A 44 -1.843 -1.551 8.864 1.00 0.00 C ATOM 607 C ARG A 44 -2.586 -2.760 8.304 1.00 0.00 C ATOM 608 O ARG A 44 -2.613 -2.978 7.092 1.00 0.00 O ATOM 609 CB ARG A 44 -2.804 -0.680 9.676 1.00 0.00 C ATOM 610 CG ARG A 44 -2.161 0.580 10.232 1.00 0.00 C ATOM 611 CD ARG A 44 -3.207 1.605 10.643 1.00 0.00 C ATOM 612 NE ARG A 44 -2.631 2.689 11.434 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.194 3.885 11.562 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.342 4.150 10.953 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.608 4.820 12.300 1.00 0.00 N ATOM 0 H ARG A 44 -1.805 -0.698 6.949 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.046 -1.907 9.516 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.648 -0.399 9.046 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.205 -1.268 10.502 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.542 0.325 11.092 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.500 1.014 9.482 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.679 2.018 9.752 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.990 1.112 11.219 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.748 2.518 11.915 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.795 3.434 10.385 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.772 5.069 11.053 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.725 4.620 12.769 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.041 5.738 12.398 1.00 0.00 H new ATOM 629 N CYS A 45 -3.188 -3.543 9.193 1.00 0.00 N ATOM 630 CA CYS A 45 -3.930 -4.730 8.789 1.00 0.00 C ATOM 631 C CYS A 45 -5.120 -4.354 7.910 1.00 0.00 C ATOM 632 O CYS A 45 -5.495 -3.185 7.820 1.00 0.00 O ATOM 633 CB CYS A 45 -4.414 -5.499 10.020 1.00 0.00 C ATOM 634 SG CYS A 45 -5.033 -7.173 9.656 1.00 0.00 S ATOM 0 H CYS A 45 -3.176 -3.376 10.199 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.260 -5.367 8.211 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.594 -5.574 10.734 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.206 -4.928 10.504 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.599 -8.002 10.558 1.00 0.00 H new ATOM 639 N HIS A 46 -5.712 -5.355 7.265 1.00 0.00 N ATOM 640 CA HIS A 46 -6.860 -5.130 6.394 1.00 0.00 C ATOM 641 C HIS A 46 -8.154 -5.560 7.079 1.00 0.00 C ATOM 642 O HIS A 46 -9.249 -5.321 6.569 1.00 0.00 O ATOM 643 CB HIS A 46 -6.687 -5.893 5.080 1.00 0.00 C ATOM 644 CG HIS A 46 -7.949 -6.000 4.279 1.00 0.00 C ATOM 645 ND1 HIS A 46 -9.027 -6.804 4.429 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -8.206 -5.218 3.173 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.908 -6.496 3.421 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -9.389 -5.535 2.678 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.416 -6.329 7.329 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.920 -4.063 6.181 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.926 -5.396 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.318 -6.895 5.297 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.544 -4.464 2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.869 -6.963 3.262 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.827 -5.110 1.861 1.00 0.00 H new ATOM 656 N THR A 47 -8.020 -6.198 8.238 1.00 0.00 N ATOM 657 CA THR A 47 -9.178 -6.663 8.992 1.00 0.00 C ATOM 658 C THR A 47 -9.255 -5.984 10.355 1.00 0.00 C ATOM 659 O THR A 47 -10.340 -5.807 10.911 1.00 0.00 O ATOM 660 CB THR A 47 -9.140 -8.189 9.194 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.465 -8.854 7.968 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.115 -8.616 10.281 1.00 0.00 C ATOM 0 H THR A 47 -7.122 -6.404 8.675 1.00 0.00 H new ATOM 0 HA THR A 47 -10.061 -6.402 8.408 1.00 0.00 H new ATOM 0 HB THR A 47 -8.132 -8.467 9.502 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.437 -9.824 8.105 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.070 -9.698 10.405 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.848 -8.131 11.220 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.126 -8.325 9.997 1.00 0.00 H new ATOM 670 N CYS A 48 -8.099 -5.603 10.888 1.00 0.00 N ATOM 671 CA CYS A 48 -8.035 -4.943 12.186 1.00 0.00 C ATOM 672 C CYS A 48 -7.269 -3.626 12.089 1.00 0.00 C ATOM 673 O CYS A 48 -7.109 -2.916 13.081 1.00 0.00 O ATOM 674 CB CYS A 48 -7.370 -5.858 13.216 1.00 0.00 C ATOM 675 SG CYS A 48 -5.646 -6.294 12.819 1.00 0.00 S ATOM 0 H CYS A 48 -7.193 -5.740 10.440 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.054 -4.728 12.507 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.395 -5.370 14.190 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.954 -6.774 13.304 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.609 -6.928 11.685 1.00 0.00 H new ATOM 680 N GLU A 49 -6.800 -3.308 10.887 1.00 0.00 N ATOM 681 CA GLU A 49 -6.050 -2.078 10.661 1.00 0.00 C ATOM 682 C GLU A 49 -5.063 -1.826 11.797 1.00 0.00 C ATOM 683 O GLU A 49 -4.954 -0.710 12.304 1.00 0.00 O ATOM 684 CB GLU A 49 -7.005 -0.890 10.529 1.00 0.00 C ATOM 685 CG GLU A 49 -7.925 -0.712 11.725 1.00 0.00 C ATOM 686 CD GLU A 49 -8.923 0.413 11.531 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.693 0.362 10.550 1.00 0.00 O ATOM 688 OE2 GLU A 49 -8.934 1.345 12.363 1.00 0.00 O ATOM 0 H GLU A 49 -6.926 -3.885 10.055 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.489 -2.190 9.733 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.422 0.020 10.391 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.610 -1.019 9.632 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.463 -1.643 11.907 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.326 -0.512 12.613 1.00 0.00 H new ATOM 695 N ALA A 50 -4.345 -2.873 12.192 1.00 0.00 N ATOM 696 CA ALA A 50 -3.365 -2.766 13.266 1.00 0.00 C ATOM 697 C ALA A 50 -1.964 -2.533 12.710 1.00 0.00 C ATOM 698 O ALA A 50 -1.512 -3.249 11.816 1.00 0.00 O ATOM 699 CB ALA A 50 -3.391 -4.018 14.130 1.00 0.00 C ATOM 0 H ALA A 50 -4.424 -3.805 11.784 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.630 -1.907 13.882 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.654 -3.925 14.928 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.383 -4.140 14.564 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.154 -4.888 13.517 1.00 0.00 H new ATOM 705 N THR A 51 -1.281 -1.526 13.245 1.00 0.00 N ATOM 706 CA THR A 51 0.068 -1.197 12.801 1.00 0.00 C ATOM 707 C THR A 51 0.884 -2.458 12.542 1.00 0.00 C ATOM 708 O THR A 51 1.422 -3.064 13.470 1.00 0.00 O ATOM 709 CB THR A 51 0.804 -0.327 13.838 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.017 0.783 14.217 1.00 0.00 O ATOM 711 CG2 THR A 51 2.125 0.180 13.279 1.00 0.00 C ATOM 0 H THR A 51 -1.640 -0.924 13.986 1.00 0.00 H new ATOM 0 HA THR A 51 -0.033 -0.635 11.872 1.00 0.00 H new ATOM 0 HB THR A 51 1.011 -0.941 14.714 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.457 1.330 14.878 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.627 0.792 14.029 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.759 -0.667 13.019 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.937 0.780 12.388 1.00 0.00 H new ATOM 719 N LEU A 52 0.974 -2.849 11.276 1.00 0.00 N ATOM 720 CA LEU A 52 1.727 -4.039 10.894 1.00 0.00 C ATOM 721 C LEU A 52 3.228 -3.798 11.021 1.00 0.00 C ATOM 722 O LEU A 52 3.855 -3.241 10.120 1.00 0.00 O ATOM 723 CB LEU A 52 1.383 -4.445 9.459 1.00 0.00 C ATOM 724 CG LEU A 52 -0.093 -4.725 9.176 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.317 -4.956 7.690 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.573 -5.923 9.982 1.00 0.00 C ATOM 0 H LEU A 52 0.535 -2.360 10.496 1.00 0.00 H new ATOM 0 HA LEU A 52 1.450 -4.847 11.570 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.717 -3.653 8.789 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.956 -5.338 9.208 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.673 -3.853 9.479 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.373 -5.154 7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.013 -4.069 7.134 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.274 -5.811 7.362 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.626 -6.107 9.768 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.012 -6.802 9.711 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.449 -5.719 11.046 1.00 0.00 H new ATOM 738 N TRP A 53 3.797 -4.223 12.143 1.00 0.00 N ATOM 739 CA TRP A 53 5.225 -4.056 12.386 1.00 0.00 C ATOM 740 C TRP A 53 6.046 -4.820 11.354 1.00 0.00 C ATOM 741 O TRP A 53 5.588 -5.796 10.760 1.00 0.00 O ATOM 742 CB TRP A 53 5.582 -4.533 13.795 1.00 0.00 C ATOM 743 CG TRP A 53 4.579 -4.126 14.832 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.472 -4.825 15.220 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.592 -2.925 15.611 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.795 -4.130 16.194 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.462 -2.962 16.452 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.448 -1.823 15.683 1.00 0.00 C ATOM 749 CZ2 TRP A 53 3.169 -1.939 17.350 1.00 0.00 C ATOM 750 CZ3 TRP A 53 5.156 -0.809 16.574 1.00 0.00 C ATOM 751 CH2 TRP A 53 4.025 -0.872 17.399 1.00 0.00 C ATOM 0 H TRP A 53 3.292 -4.686 12.899 1.00 0.00 H new ATOM 0 HA TRP A 53 5.462 -2.996 12.298 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.670 -5.619 13.792 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.559 -4.135 14.069 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.172 -5.783 14.821 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.935 -4.435 16.650 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.323 -1.765 15.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.297 -1.986 17.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.811 0.048 16.636 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.825 -0.063 18.086 1.00 0.00 H new ATOM 762 N PRO A 54 7.290 -4.369 11.134 1.00 0.00 N ATOM 763 CA PRO A 54 8.202 -4.997 10.173 1.00 0.00 C ATOM 764 C PRO A 54 8.677 -6.370 10.637 1.00 0.00 C ATOM 765 O PRO A 54 9.563 -6.969 10.029 1.00 0.00 O ATOM 766 CB PRO A 54 9.377 -4.019 10.108 1.00 0.00 C ATOM 767 CG PRO A 54 9.352 -3.308 11.417 1.00 0.00 C ATOM 768 CD PRO A 54 7.903 -3.211 11.807 1.00 0.00 C ATOM 0 HA PRO A 54 7.722 -5.173 9.210 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.321 -4.544 9.961 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.267 -3.322 9.277 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.923 -3.853 12.168 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.801 -2.318 11.332 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.774 -3.260 12.888 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.460 -2.272 11.475 1.00 0.00 H new ATOM 776 N GLY A 55 8.080 -6.864 11.718 1.00 0.00 N ATOM 777 CA GLY A 55 8.456 -8.163 12.244 1.00 0.00 C ATOM 778 C GLY A 55 7.275 -8.917 12.825 1.00 0.00 C ATOM 779 O GLY A 55 7.440 -9.755 13.710 1.00 0.00 O ATOM 0 H GLY A 55 7.343 -6.388 12.238 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.907 -8.757 11.449 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.215 -8.033 13.015 1.00 0.00 H new ATOM 783 N GLY A 56 6.080 -8.616 12.326 1.00 0.00 N ATOM 784 CA GLY A 56 4.885 -9.279 12.814 1.00 0.00 C ATOM 785 C GLY A 56 3.727 -9.177 11.841 1.00 0.00 C ATOM 786 O GLY A 56 2.614 -8.817 12.226 1.00 0.00 O ATOM 0 H GLY A 56 5.918 -7.925 11.593 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.107 -10.330 13.001 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.594 -8.840 13.768 1.00 0.00 H new ATOM 790 N TYR A 57 3.989 -9.491 10.578 1.00 0.00 N ATOM 791 CA TYR A 57 2.961 -9.429 9.546 1.00 0.00 C ATOM 792 C TYR A 57 3.326 -10.315 8.358 1.00 0.00 C ATOM 793 O TYR A 57 4.445 -10.820 8.269 1.00 0.00 O ATOM 794 CB TYR A 57 2.764 -7.986 9.078 1.00 0.00 C ATOM 795 CG TYR A 57 3.875 -7.482 8.186 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.178 -7.376 8.657 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.622 -7.112 6.870 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.196 -6.915 7.845 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.634 -6.651 6.051 1.00 0.00 C ATOM 800 CZ TYR A 57 5.919 -6.554 6.543 1.00 0.00 C ATOM 801 OH TYR A 57 6.931 -6.096 5.730 1.00 0.00 O ATOM 0 H TYR A 57 4.905 -9.791 10.244 1.00 0.00 H new ATOM 0 HA TYR A 57 2.029 -9.795 9.976 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.818 -7.913 8.542 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.687 -7.337 9.951 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.399 -7.659 9.676 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.617 -7.186 6.482 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.203 -6.838 8.227 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.420 -6.368 5.031 1.00 0.00 H new ATOM 0 HH TYR A 57 6.569 -5.886 4.844 1.00 0.00 H new ATOM 811 N GLU A 58 2.374 -10.497 7.449 1.00 0.00 N ATOM 812 CA GLU A 58 2.595 -11.321 6.267 1.00 0.00 C ATOM 813 C GLU A 58 1.673 -10.897 5.127 1.00 0.00 C ATOM 814 O GLU A 58 0.510 -10.562 5.349 1.00 0.00 O ATOM 815 CB GLU A 58 2.369 -12.798 6.598 1.00 0.00 C ATOM 816 CG GLU A 58 3.612 -13.503 7.114 1.00 0.00 C ATOM 817 CD GLU A 58 3.333 -14.925 7.562 1.00 0.00 C ATOM 818 OE1 GLU A 58 2.624 -15.649 6.833 1.00 0.00 O ATOM 819 OE2 GLU A 58 3.823 -15.312 8.643 1.00 0.00 O ATOM 0 H GLU A 58 1.443 -10.085 7.508 1.00 0.00 H new ATOM 0 HA GLU A 58 3.628 -11.182 5.947 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.580 -12.877 7.346 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.015 -13.312 5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.370 -13.515 6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.026 -12.938 7.949 1.00 0.00 H new ATOM 826 N GLN A 59 2.202 -10.915 3.908 1.00 0.00 N ATOM 827 CA GLN A 59 1.427 -10.531 2.734 1.00 0.00 C ATOM 828 C GLN A 59 0.885 -11.761 2.013 1.00 0.00 C ATOM 829 O GLN A 59 1.643 -12.529 1.419 1.00 0.00 O ATOM 830 CB GLN A 59 2.286 -9.702 1.778 1.00 0.00 C ATOM 831 CG GLN A 59 1.561 -9.296 0.505 1.00 0.00 C ATOM 832 CD GLN A 59 2.512 -8.990 -0.636 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.650 -8.574 -0.416 1.00 0.00 O ATOM 834 NE2 GLN A 59 2.049 -9.196 -1.863 1.00 0.00 N ATOM 0 H GLN A 59 3.163 -11.191 3.708 1.00 0.00 H new ATOM 0 HA GLN A 59 0.583 -9.928 3.069 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.626 -8.804 2.294 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.175 -10.274 1.513 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.885 -10.097 0.205 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.946 -8.419 0.706 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.099 -9.542 -1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.643 -9.009 -2.671 1.00 0.00 H new ATOM 843 N HIS A 60 -0.430 -11.943 2.070 1.00 0.00 N ATOM 844 CA HIS A 60 -1.074 -13.081 1.422 1.00 0.00 C ATOM 845 C HIS A 60 -0.937 -12.990 -0.095 1.00 0.00 C ATOM 846 O HIS A 60 -1.292 -11.988 -0.716 1.00 0.00 O ATOM 847 CB HIS A 60 -2.551 -13.147 1.810 1.00 0.00 C ATOM 848 CG HIS A 60 -3.192 -14.466 1.505 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.922 -14.702 0.359 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.207 -15.625 2.204 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.360 -15.948 0.368 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.940 -16.530 1.476 1.00 0.00 N ATOM 0 H HIS A 60 -1.071 -11.317 2.558 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.577 -13.990 1.760 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.647 -12.943 2.876 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.092 -12.360 1.285 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.096 -14.021 -0.380 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.731 -15.805 3.157 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.960 -16.412 -0.401 1.00 0.00 H new ATOM 860 N PRO A 61 -0.410 -14.061 -0.707 1.00 0.00 N ATOM 861 CA PRO A 61 -0.214 -14.127 -2.158 1.00 0.00 C ATOM 862 C PRO A 61 -1.533 -14.220 -2.917 1.00 0.00 C ATOM 863 O PRO A 61 -1.639 -13.765 -4.055 1.00 0.00 O ATOM 864 CB PRO A 61 0.605 -15.406 -2.348 1.00 0.00 C ATOM 865 CG PRO A 61 0.273 -16.247 -1.164 1.00 0.00 C ATOM 866 CD PRO A 61 0.036 -15.290 -0.029 1.00 0.00 C ATOM 0 HA PRO A 61 0.273 -13.232 -2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.342 -15.910 -3.278 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.672 -15.190 -2.393 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.612 -16.855 -1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.088 -16.933 -0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.719 -15.665 0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.943 -15.122 0.551 1.00 0.00 H new ATOM 874 N GLY A 62 -2.537 -14.814 -2.279 1.00 0.00 N ATOM 875 CA GLY A 62 -3.836 -14.956 -2.910 1.00 0.00 C ATOM 876 C GLY A 62 -4.299 -13.677 -3.579 1.00 0.00 C ATOM 877 O GLY A 62 -4.240 -13.552 -4.803 1.00 0.00 O ATOM 0 H GLY A 62 -2.474 -15.199 -1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.791 -15.754 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.569 -15.257 -2.161 1.00 0.00 H new ATOM 881 N ASP A 63 -4.762 -12.725 -2.776 1.00 0.00 N ATOM 882 CA ASP A 63 -5.237 -11.449 -3.298 1.00 0.00 C ATOM 883 C ASP A 63 -4.068 -10.523 -3.619 1.00 0.00 C ATOM 884 O ASP A 63 -3.905 -10.083 -4.756 1.00 0.00 O ATOM 885 CB ASP A 63 -6.173 -10.779 -2.291 1.00 0.00 C ATOM 886 CG ASP A 63 -7.441 -11.577 -2.058 1.00 0.00 C ATOM 887 OD1 ASP A 63 -8.310 -11.585 -2.956 1.00 0.00 O ATOM 888 OD2 ASP A 63 -7.564 -12.193 -0.980 1.00 0.00 O ATOM 0 H ASP A 63 -4.818 -12.813 -1.761 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.786 -11.643 -4.219 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.650 -10.649 -1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.435 -9.783 -2.649 1.00 0.00 H new ATOM 893 N GLY A 64 -3.256 -10.231 -2.607 1.00 0.00 N ATOM 894 CA GLY A 64 -2.113 -9.359 -2.802 1.00 0.00 C ATOM 895 C GLY A 64 -2.106 -8.188 -1.839 1.00 0.00 C ATOM 896 O GLY A 64 -1.738 -7.073 -2.208 1.00 0.00 O ATOM 0 H GLY A 64 -3.370 -10.583 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.196 -9.934 -2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.117 -8.984 -3.825 1.00 0.00 H new ATOM 900 N HIS A 65 -2.516 -8.441 -0.600 1.00 0.00 N ATOM 901 CA HIS A 65 -2.557 -7.398 0.420 1.00 0.00 C ATOM 902 C HIS A 65 -1.702 -7.782 1.624 1.00 0.00 C ATOM 903 O HIS A 65 -1.002 -8.794 1.604 1.00 0.00 O ATOM 904 CB HIS A 65 -3.999 -7.145 0.863 1.00 0.00 C ATOM 905 CG HIS A 65 -4.909 -6.750 -0.259 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.484 -5.500 -0.357 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.342 -7.447 -1.335 1.00 0.00 C ATOM 908 CE1 HIS A 65 -6.233 -5.446 -1.444 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.163 -6.615 -2.056 1.00 0.00 N ATOM 0 H HIS A 65 -2.824 -9.358 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.152 -6.483 -0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.389 -8.046 1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.006 -6.360 1.619 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.089 -8.468 -1.581 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.805 -4.592 -1.776 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.641 -6.860 -2.923 1.00 0.00 H new ATOM 917 N PHE A 66 -1.763 -6.965 2.671 1.00 0.00 N ATOM 918 CA PHE A 66 -0.994 -7.218 3.883 1.00 0.00 C ATOM 919 C PHE A 66 -1.916 -7.395 5.086 1.00 0.00 C ATOM 920 O PHE A 66 -2.741 -6.531 5.382 1.00 0.00 O ATOM 921 CB PHE A 66 -0.016 -6.070 4.140 1.00 0.00 C ATOM 922 CG PHE A 66 1.121 -6.020 3.161 1.00 0.00 C ATOM 923 CD1 PHE A 66 0.989 -5.342 1.959 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.323 -6.650 3.441 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.034 -5.295 1.056 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.372 -6.606 2.542 1.00 0.00 C ATOM 927 CZ PHE A 66 3.227 -5.927 1.348 1.00 0.00 C ATOM 0 H PHE A 66 -2.337 -6.123 2.704 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.432 -8.141 3.741 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.559 -5.126 4.102 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.387 -6.166 5.148 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.059 -4.845 1.726 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.442 -7.182 4.373 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.918 -4.764 0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.303 -7.102 2.773 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.045 -5.890 0.644 1.00 0.00 H new ATOM 937 N TYR A 67 -1.770 -8.522 5.774 1.00 0.00 N ATOM 938 CA TYR A 67 -2.591 -8.815 6.943 1.00 0.00 C ATOM 939 C TYR A 67 -1.726 -9.259 8.119 1.00 0.00 C ATOM 940 O TYR A 67 -0.586 -9.690 7.939 1.00 0.00 O ATOM 941 CB TYR A 67 -3.618 -9.900 6.612 1.00 0.00 C ATOM 942 CG TYR A 67 -4.352 -9.662 5.312 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.763 -9.972 4.092 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.635 -9.128 5.303 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.430 -9.756 2.902 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.310 -8.909 4.118 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.703 -9.224 2.920 1.00 0.00 C ATOM 948 OH TYR A 67 -6.371 -9.009 1.736 1.00 0.00 O ATOM 0 H TYR A 67 -1.091 -9.247 5.543 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.115 -7.902 7.226 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.112 -10.864 6.563 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.343 -9.962 7.423 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.767 -10.389 4.074 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.113 -8.880 6.239 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -3.958 -10.002 1.962 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.307 -8.494 4.129 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.256 -8.631 1.923 1.00 0.00 H new ATOM 958 N CYS A 68 -2.277 -9.152 9.323 1.00 0.00 N ATOM 959 CA CYS A 68 -1.558 -9.542 10.530 1.00 0.00 C ATOM 960 C CYS A 68 -1.399 -11.058 10.603 1.00 0.00 C ATOM 961 O CYS A 68 -1.980 -11.794 9.803 1.00 0.00 O ATOM 962 CB CYS A 68 -2.294 -9.036 11.773 1.00 0.00 C ATOM 963 SG CYS A 68 -3.914 -9.821 12.050 1.00 0.00 S ATOM 0 H CYS A 68 -3.219 -8.798 9.489 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.566 -9.091 10.493 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.666 -9.205 12.648 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.435 -7.959 11.685 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.457 -9.329 13.124 1.00 0.00 H new ATOM 968 N LEU A 69 -0.610 -11.519 11.566 1.00 0.00 N ATOM 969 CA LEU A 69 -0.374 -12.948 11.745 1.00 0.00 C ATOM 970 C LEU A 69 -1.525 -13.599 12.504 1.00 0.00 C ATOM 971 O LEU A 69 -1.397 -14.716 13.004 1.00 0.00 O ATOM 972 CB LEU A 69 0.940 -13.178 12.493 1.00 0.00 C ATOM 973 CG LEU A 69 2.142 -12.370 12.003 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.402 -12.780 12.750 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.328 -12.547 10.503 1.00 0.00 C ATOM 0 H LEU A 69 -0.122 -10.924 12.236 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.308 -13.407 10.758 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.780 -12.950 13.547 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.190 -14.237 12.430 1.00 0.00 H new ATOM 0 HG LEU A 69 1.952 -11.316 12.204 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.247 -12.194 12.388 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.267 -12.601 13.817 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.596 -13.839 12.582 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.188 -11.965 10.172 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.495 -13.601 10.279 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.434 -12.203 9.982 1.00 0.00 H new ATOM 987 N GLN A 70 -2.649 -12.894 12.582 1.00 0.00 N ATOM 988 CA GLN A 70 -3.824 -13.406 13.279 1.00 0.00 C ATOM 989 C GLN A 70 -5.056 -13.351 12.382 1.00 0.00 C ATOM 990 O GLN A 70 -6.106 -13.899 12.718 1.00 0.00 O ATOM 991 CB GLN A 70 -4.074 -12.604 14.557 1.00 0.00 C ATOM 992 CG GLN A 70 -5.365 -12.978 15.268 1.00 0.00 C ATOM 993 CD GLN A 70 -5.521 -12.277 16.603 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.256 -11.080 16.723 1.00 0.00 O ATOM 995 NE2 GLN A 70 -5.953 -13.019 17.615 1.00 0.00 N ATOM 0 H GLN A 70 -2.771 -11.968 12.172 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.634 -14.447 13.542 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.237 -12.753 15.239 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.099 -11.542 14.311 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.212 -12.728 14.630 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.390 -14.057 15.423 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.161 -14.007 17.471 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.077 -12.601 18.537 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.920 -12.687 11.238 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.023 -12.561 10.292 1.00 0.00 C ATOM 1006 C HIS A 71 -5.609 -13.053 8.908 1.00 0.00 C ATOM 1007 O HIS A 71 -6.456 -13.372 8.072 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.489 -11.107 10.210 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.371 -10.697 11.349 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.764 -9.393 11.565 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.938 -11.427 12.338 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.533 -9.338 12.637 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.655 -10.560 13.125 1.00 0.00 N ATOM 0 H HIS A 71 -4.058 -12.228 10.944 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.847 -13.179 10.648 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.616 -10.455 10.184 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.026 -10.958 9.273 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.844 -12.493 12.481 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -8.985 -8.446 13.045 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.194 -10.817 13.952 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.303 -13.112 8.672 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.777 -13.565 7.389 1.00 0.00 C ATOM 1023 C LEU A 72 -4.433 -14.875 6.963 1.00 0.00 C ATOM 1024 O LEU A 72 -4.328 -15.899 7.639 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.261 -13.744 7.472 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.554 -14.094 6.162 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.081 -12.833 5.457 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.384 -15.033 6.421 1.00 0.00 C ATOM 0 H LEU A 72 -3.589 -12.852 9.352 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.007 -12.806 6.642 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.827 -12.823 7.861 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.047 -14.528 8.198 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.266 -14.603 5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.580 -13.102 4.527 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.938 -12.196 5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.385 -12.295 6.101 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.107 -15.271 5.478 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.329 -14.550 7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.749 -15.951 6.882 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.125 -14.845 5.814 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.809 -16.022 5.271 1.00 0.00 C ATOM 1042 C PRO A 73 -4.832 -17.080 4.769 1.00 0.00 C ATOM 1043 O PRO A 73 -3.617 -16.903 4.850 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.625 -15.453 4.108 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.893 -14.221 3.698 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.292 -13.659 4.957 1.00 0.00 C ATOM 0 HA PRO A 73 -6.412 -16.527 6.026 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.692 -16.165 3.286 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.645 -15.223 4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.120 -14.452 2.966 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.568 -13.502 3.233 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.339 -13.166 4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.945 -12.919 5.418 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.371 -18.179 4.251 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.546 -19.265 3.737 1.00 0.00 C ATOM 1056 C GLN A 74 -5.295 -20.062 2.674 1.00 0.00 C ATOM 1057 O GLN A 74 -6.504 -20.272 2.778 1.00 0.00 O ATOM 1058 CB GLN A 74 -4.115 -20.190 4.876 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.794 -19.792 5.516 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.614 -19.975 4.581 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.516 -20.980 3.877 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.711 -19.003 4.571 1.00 0.00 N ATOM 0 H GLN A 74 -6.375 -18.340 4.176 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.659 -18.828 3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.892 -20.198 5.641 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -4.033 -21.208 4.495 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.846 -18.749 5.829 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.636 -20.388 6.415 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.833 -18.188 5.171 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.105 -19.071 3.963 1.00 0.00 H new