USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 465 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 158:sc= -0.604 USER MOD Set 1.2: A 48 CYS SG : rot -44:sc= -0.545 USER MOD Set 1.3: A 50 ASN : amide:sc= -0.703 X(o=-9.8,f=-9.6) USER MOD Set 1.4: A 66 CYS SG : rot -131:sc= 0.418 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -8.37! C(o=-9.8!,f=-9.7!) USER MOD Set 2.1: A 18 CYS SG : rot 147:sc= -0.263 USER MOD Set 2.2: A 21 CYS SG : rot -55:sc= 0.308 USER MOD Set 2.3: A 39 HIS : no HE2:sc= -0.289 K(o=-1.8,f=-3.7) USER MOD Set 2.4: A 42 CYS SG : rot -160:sc= -1.53! USER MOD Set 3.1: A 34 ASN : amide:sc= -3.78! X(o=-4.2!,f=-3.8) USER MOD Set 3.2: A 59 SER OG : rot 160:sc= -0.382 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.18 K(o=-0.18,f=-0.95) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 59:sc= 1.07 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.1!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 100:sc= -0.0647 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.14 USER MOD Single : A 56 THR OG1 : rot -38:sc= 1.22 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -2.45! K(o=-2.5!,f=-1.3) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -125:sc= 0.859 (180deg=-0.576) USER MOD Single : A 71 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.53) USER MOD Single : A 72 GLN : amide:sc= -0.153 K(o=-0.15,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.739 -3.698 -13.589 1.00 0.00 N ATOM 201 CA GLU A 16 -13.468 -3.967 -12.928 1.00 0.00 C ATOM 202 C GLU A 16 -13.500 -3.500 -11.475 1.00 0.00 C ATOM 203 O GLU A 16 -14.303 -2.643 -11.103 1.00 0.00 O ATOM 204 CB GLU A 16 -12.324 -3.273 -13.672 1.00 0.00 C ATOM 205 CG GLU A 16 -11.899 -3.993 -14.941 1.00 0.00 C ATOM 206 CD GLU A 16 -10.470 -3.679 -15.338 1.00 0.00 C ATOM 207 OE1 GLU A 16 -9.987 -2.579 -14.999 1.00 0.00 O ATOM 208 OE2 GLU A 16 -9.834 -4.536 -15.988 1.00 0.00 O ATOM 0 HA GLU A 16 -13.302 -5.044 -12.942 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.629 -2.258 -13.925 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.465 -3.191 -13.006 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.004 -5.068 -14.797 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.568 -3.713 -15.755 1.00 0.00 H new ATOM 215 N THR A 17 -12.622 -4.071 -10.656 1.00 0.00 N ATOM 216 CA THR A 17 -12.551 -3.717 -9.245 1.00 0.00 C ATOM 217 C THR A 17 -11.149 -3.253 -8.864 1.00 0.00 C ATOM 218 O THR A 17 -10.158 -3.700 -9.442 1.00 0.00 O ATOM 219 CB THR A 17 -12.947 -4.904 -8.347 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.824 -5.785 -9.058 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.629 -4.418 -7.077 1.00 0.00 C ATOM 0 H THR A 17 -11.950 -4.781 -10.947 1.00 0.00 H new ATOM 0 HA THR A 17 -13.257 -2.901 -9.089 1.00 0.00 H new ATOM 0 HB THR A 17 -12.039 -5.440 -8.071 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.070 -6.538 -8.481 1.00 0.00 H new ATOM 0 HG21 THR A 17 -13.899 -5.274 -6.459 1.00 0.00 H new ATOM 0 HG22 THR A 17 -12.949 -3.771 -6.523 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.528 -3.860 -7.338 1.00 0.00 H new ATOM 229 N CYS A 18 -11.073 -2.353 -7.889 1.00 0.00 N ATOM 230 CA CYS A 18 -9.793 -1.828 -7.431 1.00 0.00 C ATOM 231 C CYS A 18 -9.113 -2.807 -6.479 1.00 0.00 C ATOM 232 O CYS A 18 -9.759 -3.399 -5.614 1.00 0.00 O ATOM 233 CB CYS A 18 -9.990 -0.478 -6.738 1.00 0.00 C ATOM 234 SG CYS A 18 -8.438 0.343 -6.254 1.00 0.00 S ATOM 0 H CYS A 18 -11.884 -1.972 -7.401 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.152 -1.691 -8.302 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.546 0.182 -7.404 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.604 -0.624 -5.849 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.584 1.632 -6.338 1.00 0.00 H new ATOM 239 N VAL A 19 -7.804 -2.972 -6.644 1.00 0.00 N ATOM 240 CA VAL A 19 -7.035 -3.877 -5.799 1.00 0.00 C ATOM 241 C VAL A 19 -6.523 -3.164 -4.552 1.00 0.00 C ATOM 242 O VAL A 19 -5.660 -3.679 -3.842 1.00 0.00 O ATOM 243 CB VAL A 19 -5.839 -4.477 -6.561 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.317 -5.271 -7.767 1.00 0.00 C ATOM 245 CG2 VAL A 19 -4.873 -3.380 -6.984 1.00 0.00 C ATOM 0 H VAL A 19 -7.254 -2.490 -7.356 1.00 0.00 H new ATOM 0 HA VAL A 19 -7.708 -4.682 -5.503 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.311 -5.158 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.458 -5.687 -8.293 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.966 -6.081 -7.435 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.870 -4.615 -8.439 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.034 -3.822 -7.521 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.388 -2.672 -7.634 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.504 -2.859 -6.100 1.00 0.00 H new ATOM 255 N GLU A 20 -7.063 -1.977 -4.292 1.00 0.00 N ATOM 256 CA GLU A 20 -6.660 -1.193 -3.131 1.00 0.00 C ATOM 257 C GLU A 20 -7.834 -0.991 -2.177 1.00 0.00 C ATOM 258 O GLU A 20 -7.758 -1.341 -0.999 1.00 0.00 O ATOM 259 CB GLU A 20 -6.106 0.164 -3.571 1.00 0.00 C ATOM 260 CG GLU A 20 -4.737 0.080 -4.225 1.00 0.00 C ATOM 261 CD GLU A 20 -3.606 0.095 -3.215 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.565 -0.813 -2.358 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.763 1.013 -3.282 1.00 0.00 O ATOM 0 H GLU A 20 -7.780 -1.538 -4.870 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.879 -1.743 -2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.805 0.623 -4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.045 0.821 -2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.677 -0.832 -4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.615 0.916 -4.913 1.00 0.00 H new ATOM 270 N CYS A 21 -8.918 -0.424 -2.695 1.00 0.00 N ATOM 271 CA CYS A 21 -10.108 -0.173 -1.891 1.00 0.00 C ATOM 272 C CYS A 21 -11.157 -1.257 -2.120 1.00 0.00 C ATOM 273 O CYS A 21 -12.104 -1.391 -1.345 1.00 0.00 O ATOM 274 CB CYS A 21 -10.695 1.200 -2.226 1.00 0.00 C ATOM 275 SG CYS A 21 -11.078 1.435 -3.991 1.00 0.00 S ATOM 0 H CYS A 21 -8.997 -0.130 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.817 -0.190 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.606 1.345 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.991 1.971 -1.912 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.015 1.199 -4.701 1.00 0.00 H new ATOM 280 N GLN A 22 -10.981 -2.026 -3.190 1.00 0.00 N ATOM 281 CA GLN A 22 -11.913 -3.097 -3.521 1.00 0.00 C ATOM 282 C GLN A 22 -13.333 -2.559 -3.662 1.00 0.00 C ATOM 283 O GLN A 22 -14.281 -3.125 -3.116 1.00 0.00 O ATOM 284 CB GLN A 22 -11.873 -4.187 -2.449 1.00 0.00 C ATOM 285 CG GLN A 22 -10.475 -4.720 -2.176 1.00 0.00 C ATOM 286 CD GLN A 22 -10.111 -5.888 -3.070 1.00 0.00 C ATOM 287 OE1 GLN A 22 -10.947 -6.743 -3.367 1.00 0.00 O ATOM 288 NE2 GLN A 22 -8.857 -5.932 -3.506 1.00 0.00 N ATOM 0 H GLN A 22 -10.202 -1.927 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.609 -3.525 -4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.289 -3.790 -1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.514 -5.013 -2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.750 -3.918 -2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.406 -5.030 -1.133 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.197 -5.203 -3.235 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.554 -6.695 -4.111 1.00 0.00 H new ATOM 297 N LYS A 23 -13.475 -1.462 -4.398 1.00 0.00 N ATOM 298 CA LYS A 23 -14.779 -0.847 -4.613 1.00 0.00 C ATOM 299 C LYS A 23 -15.265 -1.085 -6.039 1.00 0.00 C ATOM 300 O LYS A 23 -16.101 -1.957 -6.284 1.00 0.00 O ATOM 301 CB LYS A 23 -14.709 0.656 -4.331 1.00 0.00 C ATOM 302 CG LYS A 23 -15.888 1.434 -4.889 1.00 0.00 C ATOM 303 CD LYS A 23 -15.575 2.917 -4.999 1.00 0.00 C ATOM 304 CE LYS A 23 -15.965 3.665 -3.733 1.00 0.00 C ATOM 305 NZ LYS A 23 -16.200 5.112 -3.993 1.00 0.00 N ATOM 0 H LYS A 23 -12.702 -0.980 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.488 -1.308 -3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.658 0.813 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.788 1.055 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.151 1.043 -5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.757 1.291 -4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.510 3.052 -5.189 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.107 3.340 -5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.867 3.221 -3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.177 3.553 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.463 5.586 -3.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.332 5.542 -4.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.969 5.220 -4.685 1.00 0.00 H new ATOM 319 N THR A 24 -14.736 -0.307 -6.978 1.00 0.00 N ATOM 320 CA THR A 24 -15.116 -0.434 -8.379 1.00 0.00 C ATOM 321 C THR A 24 -14.318 0.525 -9.255 1.00 0.00 C ATOM 322 O THR A 24 -14.351 1.739 -9.053 1.00 0.00 O ATOM 323 CB THR A 24 -16.619 -0.165 -8.581 1.00 0.00 C ATOM 324 OG1 THR A 24 -17.376 -1.333 -8.246 1.00 0.00 O ATOM 325 CG2 THR A 24 -16.909 0.239 -10.019 1.00 0.00 C ATOM 0 H THR A 24 -14.043 0.418 -6.793 1.00 0.00 H new ATOM 0 HA THR A 24 -14.895 -1.460 -8.673 1.00 0.00 H new ATOM 0 HB THR A 24 -16.909 0.655 -7.925 1.00 0.00 H new ATOM 0 HG1 THR A 24 -17.198 -1.583 -7.315 1.00 0.00 H new ATOM 0 HG21 THR A 24 -17.977 0.424 -10.137 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.355 1.146 -10.261 1.00 0.00 H new ATOM 0 HG23 THR A 24 -16.603 -0.563 -10.691 1.00 0.00 H new ATOM 333 N VAL A 25 -13.600 -0.027 -10.228 1.00 0.00 N ATOM 334 CA VAL A 25 -12.794 0.780 -11.136 1.00 0.00 C ATOM 335 C VAL A 25 -13.491 0.956 -12.480 1.00 0.00 C ATOM 336 O VAL A 25 -13.752 -0.017 -13.188 1.00 0.00 O ATOM 337 CB VAL A 25 -11.408 0.150 -11.367 1.00 0.00 C ATOM 338 CG1 VAL A 25 -10.568 1.027 -12.283 1.00 0.00 C ATOM 339 CG2 VAL A 25 -10.700 -0.081 -10.040 1.00 0.00 C ATOM 0 H VAL A 25 -13.560 -1.030 -10.408 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.667 1.755 -10.665 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.544 -0.816 -11.853 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.592 0.565 -12.434 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.071 1.136 -13.244 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.438 2.009 -11.828 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.722 -0.527 -10.222 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.575 0.871 -9.524 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.296 -0.753 -9.422 1.00 0.00 H new ATOM 349 N TYR A 26 -13.789 2.203 -12.827 1.00 0.00 N ATOM 350 CA TYR A 26 -14.458 2.508 -14.086 1.00 0.00 C ATOM 351 C TYR A 26 -13.452 2.595 -15.230 1.00 0.00 C ATOM 352 O TYR A 26 -12.248 2.751 -15.022 1.00 0.00 O ATOM 353 CB TYR A 26 -15.233 3.822 -13.972 1.00 0.00 C ATOM 354 CG TYR A 26 -16.648 3.648 -13.468 1.00 0.00 C ATOM 355 CD1 TYR A 26 -16.903 3.430 -12.120 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.728 3.702 -14.339 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.194 3.270 -11.654 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.023 3.545 -13.882 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.250 3.329 -12.539 1.00 0.00 C ATOM 360 OH TYR A 26 -20.538 3.171 -12.081 1.00 0.00 O ATOM 0 H TYR A 26 -13.578 3.020 -12.254 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.157 1.700 -14.301 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.697 4.493 -13.301 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.261 4.304 -14.949 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.078 3.385 -11.424 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.553 3.870 -15.392 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.375 3.100 -10.603 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -19.852 3.591 -14.573 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.163 3.241 -12.832 1.00 0.00 H new ATOM 370 N PRO A 27 -13.956 2.493 -16.469 1.00 0.00 N ATOM 371 CA PRO A 27 -13.120 2.559 -17.671 1.00 0.00 C ATOM 372 C PRO A 27 -12.556 3.956 -17.910 1.00 0.00 C ATOM 373 O PRO A 27 -11.920 4.212 -18.931 1.00 0.00 O ATOM 374 CB PRO A 27 -14.084 2.172 -18.795 1.00 0.00 C ATOM 375 CG PRO A 27 -15.434 2.532 -18.277 1.00 0.00 C ATOM 376 CD PRO A 27 -15.380 2.306 -16.791 1.00 0.00 C ATOM 0 HA PRO A 27 -12.248 1.910 -17.596 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.856 2.711 -19.715 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.019 1.108 -19.024 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.676 3.570 -18.506 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.206 1.916 -18.738 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.010 3.015 -16.254 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.725 1.307 -16.524 1.00 0.00 H new ATOM 384 N MET A 28 -12.794 4.855 -16.960 1.00 0.00 N ATOM 385 CA MET A 28 -12.308 6.226 -17.068 1.00 0.00 C ATOM 386 C MET A 28 -11.215 6.497 -16.039 1.00 0.00 C ATOM 387 O MET A 28 -10.440 7.442 -16.180 1.00 0.00 O ATOM 388 CB MET A 28 -13.460 7.214 -16.877 1.00 0.00 C ATOM 389 CG MET A 28 -14.185 7.055 -15.550 1.00 0.00 C ATOM 390 SD MET A 28 -15.867 7.701 -15.595 1.00 0.00 S ATOM 391 CE MET A 28 -15.911 8.639 -14.070 1.00 0.00 C ATOM 0 H MET A 28 -13.320 4.659 -16.108 1.00 0.00 H new ATOM 0 HA MET A 28 -11.886 6.359 -18.064 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.072 8.230 -16.950 1.00 0.00 H new ATOM 0 HB3 MET A 28 -14.175 7.087 -17.690 1.00 0.00 H new ATOM 0 HG2 MET A 28 -14.213 5.999 -15.280 1.00 0.00 H new ATOM 0 HG3 MET A 28 -13.623 7.569 -14.770 1.00 0.00 H new ATOM 0 HE1 MET A 28 -16.892 9.101 -13.955 1.00 0.00 H new ATOM 0 HE2 MET A 28 -15.722 7.973 -13.228 1.00 0.00 H new ATOM 0 HE3 MET A 28 -15.146 9.415 -14.098 1.00 0.00 H new ATOM 401 N GLU A 29 -11.159 5.662 -15.007 1.00 0.00 N ATOM 402 CA GLU A 29 -10.161 5.814 -13.955 1.00 0.00 C ATOM 403 C GLU A 29 -9.391 4.513 -13.743 1.00 0.00 C ATOM 404 O GLU A 29 -8.784 4.303 -12.693 1.00 0.00 O ATOM 405 CB GLU A 29 -10.828 6.243 -12.646 1.00 0.00 C ATOM 406 CG GLU A 29 -12.223 5.672 -12.458 1.00 0.00 C ATOM 407 CD GLU A 29 -13.030 6.434 -11.424 1.00 0.00 C ATOM 408 OE1 GLU A 29 -13.209 7.658 -11.594 1.00 0.00 O ATOM 409 OE2 GLU A 29 -13.483 5.804 -10.446 1.00 0.00 O ATOM 0 H GLU A 29 -11.793 4.873 -14.877 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.458 6.586 -14.266 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.202 5.932 -11.810 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.883 7.331 -12.616 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.751 5.691 -13.411 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.147 4.627 -12.156 1.00 0.00 H new ATOM 416 N ARG A 30 -9.422 3.644 -14.748 1.00 0.00 N ATOM 417 CA ARG A 30 -8.729 2.364 -14.672 1.00 0.00 C ATOM 418 C ARG A 30 -7.241 2.532 -14.966 1.00 0.00 C ATOM 419 O ARG A 30 -6.819 2.502 -16.123 1.00 0.00 O ATOM 420 CB ARG A 30 -9.345 1.367 -15.657 1.00 0.00 C ATOM 421 CG ARG A 30 -8.607 0.040 -15.722 1.00 0.00 C ATOM 422 CD ARG A 30 -9.101 -0.816 -16.878 1.00 0.00 C ATOM 423 NE ARG A 30 -8.389 -2.088 -16.960 1.00 0.00 N ATOM 424 CZ ARG A 30 -7.396 -2.321 -17.811 1.00 0.00 C ATOM 425 NH1 ARG A 30 -7.000 -1.373 -18.648 1.00 0.00 N ATOM 426 NH2 ARG A 30 -6.797 -3.505 -17.825 1.00 0.00 N ATOM 0 H ARG A 30 -9.920 3.803 -15.624 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.840 1.979 -13.658 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.381 1.183 -15.374 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.360 1.814 -16.651 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.538 0.222 -15.833 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.743 -0.499 -14.785 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.168 -1.005 -16.759 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.976 -0.270 -17.813 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.669 -2.839 -16.329 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.458 -0.462 -18.640 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.237 -1.555 -19.300 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.099 -4.237 -17.182 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.035 -3.683 -18.479 1.00 0.00 H new ATOM 440 N LEU A 31 -6.452 2.710 -13.913 1.00 0.00 N ATOM 441 CA LEU A 31 -5.011 2.884 -14.057 1.00 0.00 C ATOM 442 C LEU A 31 -4.282 1.555 -13.883 1.00 0.00 C ATOM 443 O LEU A 31 -4.208 1.016 -12.778 1.00 0.00 O ATOM 444 CB LEU A 31 -4.495 3.899 -13.036 1.00 0.00 C ATOM 445 CG LEU A 31 -2.980 4.099 -12.995 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.640 5.543 -12.661 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.344 3.153 -11.986 1.00 0.00 C ATOM 0 H LEU A 31 -6.786 2.738 -12.950 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.814 3.257 -15.062 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.963 4.862 -13.242 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.827 3.589 -12.045 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.577 3.871 -13.982 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.557 5.666 -12.636 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.063 6.201 -13.420 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.056 5.799 -11.687 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.265 3.309 -11.970 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.754 3.349 -10.995 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.557 2.122 -12.269 1.00 0.00 H new ATOM 459 N LEU A 32 -3.743 1.034 -14.979 1.00 0.00 N ATOM 460 CA LEU A 32 -3.017 -0.232 -14.948 1.00 0.00 C ATOM 461 C LEU A 32 -1.686 -0.077 -14.221 1.00 0.00 C ATOM 462 O LEU A 32 -0.878 0.787 -14.561 1.00 0.00 O ATOM 463 CB LEU A 32 -2.779 -0.741 -16.371 1.00 0.00 C ATOM 464 CG LEU A 32 -2.658 -2.257 -16.530 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.640 -2.817 -15.549 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.012 -2.923 -16.334 1.00 0.00 C ATOM 0 H LEU A 32 -3.794 1.468 -15.901 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.623 -0.958 -14.407 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.598 -0.394 -17.001 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.867 -0.282 -16.752 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.313 -2.471 -17.542 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.567 -3.897 -15.677 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.667 -2.363 -15.736 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.955 -2.593 -14.530 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.907 -4.002 -16.451 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.386 -2.701 -15.334 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.715 -2.544 -17.076 1.00 0.00 H new ATOM 478 N ALA A 33 -1.462 -0.922 -13.220 1.00 0.00 N ATOM 479 CA ALA A 33 -0.227 -0.882 -12.447 1.00 0.00 C ATOM 480 C ALA A 33 0.148 -2.270 -11.940 1.00 0.00 C ATOM 481 O ALA A 33 -0.597 -2.886 -11.179 1.00 0.00 O ATOM 482 CB ALA A 33 -0.363 0.088 -11.284 1.00 0.00 C ATOM 0 H ALA A 33 -2.120 -1.643 -12.925 1.00 0.00 H new ATOM 0 HA ALA A 33 0.572 -0.535 -13.103 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.567 0.107 -10.716 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.576 1.086 -11.666 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.178 -0.234 -10.635 1.00 0.00 H new ATOM 488 N ASN A 34 1.309 -2.758 -12.367 1.00 0.00 N ATOM 489 CA ASN A 34 1.782 -4.075 -11.956 1.00 0.00 C ATOM 490 C ASN A 34 0.828 -5.168 -12.428 1.00 0.00 C ATOM 491 O ASN A 34 0.582 -6.140 -11.716 1.00 0.00 O ATOM 492 CB ASN A 34 1.930 -4.135 -10.434 1.00 0.00 C ATOM 493 CG ASN A 34 3.080 -3.284 -9.931 1.00 0.00 C ATOM 494 OD1 ASN A 34 4.229 -3.476 -10.328 1.00 0.00 O ATOM 495 ND2 ASN A 34 2.775 -2.336 -9.052 1.00 0.00 N ATOM 0 H ASN A 34 1.939 -2.261 -12.997 1.00 0.00 H new ATOM 0 HA ASN A 34 2.756 -4.243 -12.416 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.003 -3.800 -9.968 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.086 -5.169 -10.127 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.507 -1.732 -8.679 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.809 -2.212 -8.750 1.00 0.00 H new ATOM 502 N GLN A 35 0.295 -4.999 -13.634 1.00 0.00 N ATOM 503 CA GLN A 35 -0.632 -5.971 -14.202 1.00 0.00 C ATOM 504 C GLN A 35 -1.867 -6.125 -13.320 1.00 0.00 C ATOM 505 O GLN A 35 -2.351 -7.235 -13.103 1.00 0.00 O ATOM 506 CB GLN A 35 0.058 -7.326 -14.373 1.00 0.00 C ATOM 507 CG GLN A 35 1.316 -7.264 -15.224 1.00 0.00 C ATOM 508 CD GLN A 35 1.631 -8.585 -15.897 1.00 0.00 C ATOM 509 OE1 GLN A 35 2.434 -9.374 -15.396 1.00 0.00 O ATOM 510 NE2 GLN A 35 0.999 -8.835 -17.038 1.00 0.00 N ATOM 0 H GLN A 35 0.489 -4.199 -14.236 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.948 -5.606 -15.179 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.313 -7.721 -13.390 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.643 -8.027 -14.826 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.198 -6.492 -15.985 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.159 -6.969 -14.599 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.342 -8.153 -17.417 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.171 -9.709 -17.535 1.00 0.00 H new ATOM 519 N GLN A 36 -2.371 -5.003 -12.815 1.00 0.00 N ATOM 520 CA GLN A 36 -3.549 -5.014 -11.956 1.00 0.00 C ATOM 521 C GLN A 36 -4.293 -3.685 -12.035 1.00 0.00 C ATOM 522 O GLN A 36 -3.709 -2.654 -12.369 1.00 0.00 O ATOM 523 CB GLN A 36 -3.148 -5.303 -10.508 1.00 0.00 C ATOM 524 CG GLN A 36 -3.057 -6.786 -10.187 1.00 0.00 C ATOM 525 CD GLN A 36 -3.247 -7.075 -8.711 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.287 -7.588 -8.296 1.00 0.00 O ATOM 527 NE2 GLN A 36 -2.241 -6.748 -7.908 1.00 0.00 N ATOM 0 H GLN A 36 -1.982 -4.076 -12.986 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.215 -5.803 -12.305 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.184 -4.836 -10.307 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.873 -4.839 -9.839 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.812 -7.325 -10.759 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.086 -7.164 -10.506 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.397 -6.325 -8.294 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.312 -6.920 -6.905 1.00 0.00 H new ATOM 536 N VAL A 37 -5.585 -3.716 -11.725 1.00 0.00 N ATOM 537 CA VAL A 37 -6.409 -2.514 -11.759 1.00 0.00 C ATOM 538 C VAL A 37 -6.175 -1.651 -10.524 1.00 0.00 C ATOM 539 O VAL A 37 -6.300 -2.121 -9.393 1.00 0.00 O ATOM 540 CB VAL A 37 -7.906 -2.862 -11.853 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.747 -1.595 -11.903 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.174 -3.738 -13.067 1.00 0.00 C ATOM 0 H VAL A 37 -6.084 -4.561 -11.447 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.117 -1.956 -12.649 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.188 -3.421 -10.961 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.802 -1.861 -11.969 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.577 -1.009 -11.000 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.466 -1.006 -12.776 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.237 -3.974 -13.118 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.877 -3.207 -13.971 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.601 -4.661 -12.983 1.00 0.00 H new ATOM 552 N PHE A 38 -5.834 -0.386 -10.748 1.00 0.00 N ATOM 553 CA PHE A 38 -5.582 0.543 -9.653 1.00 0.00 C ATOM 554 C PHE A 38 -6.240 1.893 -9.923 1.00 0.00 C ATOM 555 O PHE A 38 -6.341 2.329 -11.070 1.00 0.00 O ATOM 556 CB PHE A 38 -4.077 0.728 -9.449 1.00 0.00 C ATOM 557 CG PHE A 38 -3.441 -0.372 -8.648 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.382 -0.295 -7.266 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.903 -1.483 -9.277 1.00 0.00 C ATOM 560 CE1 PHE A 38 -2.797 -1.305 -6.526 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.316 -2.497 -8.543 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.264 -2.408 -7.165 1.00 0.00 C ATOM 0 H PHE A 38 -5.726 0.019 -11.678 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.015 0.122 -8.746 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.591 0.785 -10.423 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.901 1.680 -8.948 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.798 0.564 -6.761 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.943 -1.558 -10.354 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.756 -1.232 -5.449 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.899 -3.357 -9.046 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.808 -3.199 -6.589 1.00 0.00 H new ATOM 572 N HIS A 39 -6.686 2.551 -8.858 1.00 0.00 N ATOM 573 CA HIS A 39 -7.335 3.852 -8.979 1.00 0.00 C ATOM 574 C HIS A 39 -6.299 4.965 -9.104 1.00 0.00 C ATOM 575 O HIS A 39 -5.309 4.989 -8.373 1.00 0.00 O ATOM 576 CB HIS A 39 -8.235 4.110 -7.770 1.00 0.00 C ATOM 577 CG HIS A 39 -9.652 3.670 -7.974 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.419 3.112 -6.973 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.442 3.709 -9.073 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.618 2.826 -7.447 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.659 3.179 -8.719 1.00 0.00 N ATOM 0 H HIS A 39 -6.610 2.205 -7.901 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.946 3.845 -9.882 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.823 3.592 -6.904 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.224 5.175 -7.539 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.109 2.946 -6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.167 4.087 -10.047 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.428 2.379 -6.889 1.00 0.00 H new ATOM 589 N ILE A 40 -6.535 5.884 -10.034 1.00 0.00 N ATOM 590 CA ILE A 40 -5.623 6.999 -10.254 1.00 0.00 C ATOM 591 C ILE A 40 -5.327 7.733 -8.950 1.00 0.00 C ATOM 592 O ILE A 40 -4.384 8.520 -8.870 1.00 0.00 O ATOM 593 CB ILE A 40 -6.195 8.001 -11.275 1.00 0.00 C ATOM 594 CG1 ILE A 40 -6.022 7.467 -12.698 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.516 9.355 -11.126 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.222 6.697 -13.205 1.00 0.00 C ATOM 0 H ILE A 40 -7.350 5.878 -10.647 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.699 6.577 -10.649 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.260 8.127 -11.081 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.827 8.303 -13.370 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.145 6.820 -12.731 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.931 10.052 -11.854 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.685 9.738 -10.120 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.445 9.246 -11.297 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.029 6.349 -14.220 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.406 5.841 -12.556 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.097 7.346 -13.205 1.00 0.00 H new ATOM 608 N SER A 41 -6.137 7.466 -7.931 1.00 0.00 N ATOM 609 CA SER A 41 -5.963 8.102 -6.630 1.00 0.00 C ATOM 610 C SER A 41 -5.357 7.127 -5.625 1.00 0.00 C ATOM 611 O SER A 41 -4.407 7.459 -4.916 1.00 0.00 O ATOM 612 CB SER A 41 -7.305 8.621 -6.109 1.00 0.00 C ATOM 613 OG SER A 41 -7.150 9.269 -4.858 1.00 0.00 O ATOM 0 H SER A 41 -6.920 6.814 -7.981 1.00 0.00 H new ATOM 0 HA SER A 41 -5.279 8.942 -6.752 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.735 9.315 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.005 7.792 -6.008 1.00 0.00 H new ATOM 0 HG SER A 41 -8.021 9.593 -4.547 1.00 0.00 H new ATOM 619 N CYS A 42 -5.913 5.922 -5.571 1.00 0.00 N ATOM 620 CA CYS A 42 -5.430 4.897 -4.654 1.00 0.00 C ATOM 621 C CYS A 42 -3.937 4.652 -4.849 1.00 0.00 C ATOM 622 O CYS A 42 -3.207 4.400 -3.890 1.00 0.00 O ATOM 623 CB CYS A 42 -6.203 3.592 -4.860 1.00 0.00 C ATOM 624 SG CYS A 42 -7.950 3.674 -4.349 1.00 0.00 S ATOM 0 H CYS A 42 -6.699 5.631 -6.152 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.593 5.251 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.156 3.317 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.709 2.797 -4.301 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.403 2.471 -4.158 1.00 0.00 H new ATOM 629 N PHE A 43 -3.489 4.729 -6.098 1.00 0.00 N ATOM 630 CA PHE A 43 -2.083 4.515 -6.421 1.00 0.00 C ATOM 631 C PHE A 43 -1.182 5.314 -5.483 1.00 0.00 C ATOM 632 O PHE A 43 -0.816 6.452 -5.776 1.00 0.00 O ATOM 633 CB PHE A 43 -1.805 4.911 -7.872 1.00 0.00 C ATOM 634 CG PHE A 43 -0.714 4.104 -8.515 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.683 2.725 -8.382 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.282 4.723 -9.254 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.320 1.980 -8.972 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.288 3.984 -9.846 1.00 0.00 C ATOM 639 CZ PHE A 43 1.306 2.610 -9.706 1.00 0.00 C ATOM 0 H PHE A 43 -4.079 4.938 -6.903 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.864 3.455 -6.292 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.720 4.798 -8.453 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.534 5.966 -7.907 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.452 2.227 -7.810 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.271 5.797 -9.368 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.333 0.906 -8.859 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.059 4.480 -10.417 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.090 2.029 -10.170 1.00 0.00 H new ATOM 649 N ARG A 44 -0.830 4.709 -4.353 1.00 0.00 N ATOM 650 CA ARG A 44 0.025 5.364 -3.370 1.00 0.00 C ATOM 651 C ARG A 44 1.000 4.368 -2.749 1.00 0.00 C ATOM 652 O ARG A 44 0.889 3.159 -2.960 1.00 0.00 O ATOM 653 CB ARG A 44 -0.823 6.013 -2.276 1.00 0.00 C ATOM 654 CG ARG A 44 -1.896 6.948 -2.811 1.00 0.00 C ATOM 655 CD ARG A 44 -2.863 7.370 -1.717 1.00 0.00 C ATOM 656 NE ARG A 44 -3.757 8.438 -2.158 1.00 0.00 N ATOM 657 CZ ARG A 44 -4.379 9.266 -1.326 1.00 0.00 C ATOM 658 NH1 ARG A 44 -4.206 9.149 -0.017 1.00 0.00 N ATOM 659 NH2 ARG A 44 -5.176 10.213 -1.804 1.00 0.00 N ATOM 0 H ARG A 44 -1.124 3.767 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 44 0.598 6.137 -3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.297 5.231 -1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.170 6.570 -1.604 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.427 7.831 -3.244 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.445 6.453 -3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.454 6.509 -1.404 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.301 7.705 -0.845 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.912 8.554 -3.159 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.594 8.422 0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.685 9.786 0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.311 10.305 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.653 10.848 -1.165 1.00 0.00 H new ATOM 673 N CYS A 45 1.956 4.883 -1.984 1.00 0.00 N ATOM 674 CA CYS A 45 2.952 4.040 -1.332 1.00 0.00 C ATOM 675 C CYS A 45 2.378 3.392 -0.075 1.00 0.00 C ATOM 676 O CYS A 45 1.586 4.002 0.643 1.00 0.00 O ATOM 677 CB CYS A 45 4.191 4.863 -0.975 1.00 0.00 C ATOM 678 SG CYS A 45 5.437 3.949 -0.010 1.00 0.00 S ATOM 0 H CYS A 45 2.063 5.881 -1.800 1.00 0.00 H new ATOM 0 HA CYS A 45 3.236 3.251 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.652 5.224 -1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.880 5.741 -0.408 1.00 0.00 H new ATOM 0 HG CYS A 45 6.596 4.522 -0.145 1.00 0.00 H new ATOM 683 N SER A 46 2.784 2.153 0.183 1.00 0.00 N ATOM 684 CA SER A 46 2.307 1.421 1.351 1.00 0.00 C ATOM 685 C SER A 46 3.112 1.795 2.592 1.00 0.00 C ATOM 686 O SER A 46 3.176 1.033 3.557 1.00 0.00 O ATOM 687 CB SER A 46 2.398 -0.087 1.105 1.00 0.00 C ATOM 688 OG SER A 46 1.283 -0.551 0.365 1.00 0.00 O ATOM 0 H SER A 46 3.441 1.635 -0.400 1.00 0.00 H new ATOM 0 HA SER A 46 1.265 1.693 1.520 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.317 -0.316 0.566 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.449 -0.612 2.059 1.00 0.00 H new ATOM 0 HG SER A 46 1.535 -0.652 -0.577 1.00 0.00 H new ATOM 694 N TYR A 47 3.723 2.974 2.559 1.00 0.00 N ATOM 695 CA TYR A 47 4.526 3.450 3.680 1.00 0.00 C ATOM 696 C TYR A 47 4.194 4.902 4.009 1.00 0.00 C ATOM 697 O TYR A 47 3.787 5.220 5.127 1.00 0.00 O ATOM 698 CB TYR A 47 6.015 3.315 3.361 1.00 0.00 C ATOM 699 CG TYR A 47 6.909 3.454 4.572 1.00 0.00 C ATOM 700 CD1 TYR A 47 6.901 4.615 5.336 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.762 2.426 4.953 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.716 4.747 6.444 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.580 2.548 6.060 1.00 0.00 C ATOM 704 CZ TYR A 47 8.553 3.711 6.802 1.00 0.00 C ATOM 705 OH TYR A 47 9.367 3.837 7.904 1.00 0.00 O ATOM 0 H TYR A 47 3.678 3.618 1.769 1.00 0.00 H new ATOM 0 HA TYR A 47 4.291 2.836 4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.192 2.344 2.899 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.291 4.072 2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.246 5.428 5.059 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.786 1.515 4.374 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.698 5.656 7.026 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.236 1.738 6.343 1.00 0.00 H new ATOM 0 HH TYR A 47 9.892 3.018 8.018 1.00 0.00 H new ATOM 715 N CYS A 48 4.371 5.780 3.027 1.00 0.00 N ATOM 716 CA CYS A 48 4.091 7.199 3.210 1.00 0.00 C ATOM 717 C CYS A 48 2.703 7.552 2.684 1.00 0.00 C ATOM 718 O CYS A 48 2.127 8.572 3.059 1.00 0.00 O ATOM 719 CB CYS A 48 5.148 8.044 2.498 1.00 0.00 C ATOM 720 SG CYS A 48 5.508 7.505 0.795 1.00 0.00 S ATOM 0 H CYS A 48 4.707 5.533 2.096 1.00 0.00 H new ATOM 0 HA CYS A 48 4.121 7.415 4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.814 9.081 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.070 8.018 3.079 1.00 0.00 H new ATOM 0 HG CYS A 48 5.620 6.210 0.764 1.00 0.00 H new ATOM 725 N ASN A 49 2.172 6.699 1.814 1.00 0.00 N ATOM 726 CA ASN A 49 0.851 6.921 1.236 1.00 0.00 C ATOM 727 C ASN A 49 0.833 8.191 0.391 1.00 0.00 C ATOM 728 O ASN A 49 -0.051 9.034 0.537 1.00 0.00 O ATOM 729 CB ASN A 49 -0.203 7.015 2.341 1.00 0.00 C ATOM 730 CG ASN A 49 -0.773 5.660 2.714 1.00 0.00 C ATOM 731 OD1 ASN A 49 -0.268 4.989 3.614 1.00 0.00 O ATOM 732 ND2 ASN A 49 -1.829 5.252 2.021 1.00 0.00 N ATOM 0 H ASN A 49 2.635 5.849 1.494 1.00 0.00 H new ATOM 0 HA ASN A 49 0.617 6.074 0.591 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.241 7.475 3.224 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.012 7.668 2.013 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.256 4.348 2.226 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.214 5.842 1.283 1.00 0.00 H new ATOM 739 N ASN A 50 1.816 8.320 -0.495 1.00 0.00 N ATOM 740 CA ASN A 50 1.913 9.487 -1.364 1.00 0.00 C ATOM 741 C ASN A 50 1.539 9.129 -2.799 1.00 0.00 C ATOM 742 O ASN A 50 2.107 8.211 -3.391 1.00 0.00 O ATOM 743 CB ASN A 50 3.331 10.062 -1.323 1.00 0.00 C ATOM 744 CG ASN A 50 3.751 10.465 0.077 1.00 0.00 C ATOM 745 OD1 ASN A 50 2.911 10.695 0.947 1.00 0.00 O ATOM 746 ND2 ASN A 50 5.057 10.552 0.300 1.00 0.00 N ATOM 0 H ASN A 50 2.556 7.631 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 50 1.212 10.239 -1.001 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.031 9.322 -1.711 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.387 10.930 -1.980 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.400 10.819 1.223 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.717 10.352 -0.451 1.00 0.00 H new ATOM 753 N LYS A 51 0.579 9.861 -3.354 1.00 0.00 N ATOM 754 CA LYS A 51 0.128 9.624 -4.720 1.00 0.00 C ATOM 755 C LYS A 51 1.315 9.425 -5.658 1.00 0.00 C ATOM 756 O LYS A 51 2.228 10.250 -5.704 1.00 0.00 O ATOM 757 CB LYS A 51 -0.729 10.795 -5.207 1.00 0.00 C ATOM 758 CG LYS A 51 -1.827 10.385 -6.172 1.00 0.00 C ATOM 759 CD LYS A 51 -2.797 11.525 -6.431 1.00 0.00 C ATOM 760 CE LYS A 51 -2.379 12.349 -7.639 1.00 0.00 C ATOM 761 NZ LYS A 51 -2.983 13.710 -7.618 1.00 0.00 N ATOM 0 H LYS A 51 0.098 10.624 -2.878 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.473 8.715 -4.725 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -1.179 11.288 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.085 11.528 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.383 10.063 -7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.369 9.530 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.797 11.123 -6.592 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.849 12.167 -5.552 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.293 12.434 -7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.678 11.833 -8.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.674 14.240 -8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.020 13.630 -7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.678 14.212 -6.760 1.00 0.00 H new ATOM 775 N LEU A 52 1.295 8.326 -6.404 1.00 0.00 N ATOM 776 CA LEU A 52 2.369 8.019 -7.342 1.00 0.00 C ATOM 777 C LEU A 52 1.885 8.141 -8.784 1.00 0.00 C ATOM 778 O LEU A 52 0.732 8.492 -9.034 1.00 0.00 O ATOM 779 CB LEU A 52 2.906 6.609 -7.091 1.00 0.00 C ATOM 780 CG LEU A 52 3.460 6.342 -5.691 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.458 4.851 -5.391 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.864 6.913 -5.555 1.00 0.00 C ATOM 0 H LEU A 52 0.547 7.633 -6.378 1.00 0.00 H new ATOM 0 HA LEU A 52 3.171 8.740 -7.185 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.104 5.896 -7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.694 6.407 -7.817 1.00 0.00 H new ATOM 0 HG LEU A 52 2.815 6.838 -4.966 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.856 4.681 -4.391 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.438 4.470 -5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.079 4.332 -6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.242 6.714 -4.552 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.520 6.446 -6.290 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.837 7.989 -5.725 1.00 0.00 H new ATOM 794 N SER A 53 2.773 7.848 -9.728 1.00 0.00 N ATOM 795 CA SER A 53 2.437 7.926 -11.145 1.00 0.00 C ATOM 796 C SER A 53 3.260 6.930 -11.955 1.00 0.00 C ATOM 797 O SER A 53 4.458 6.762 -11.722 1.00 0.00 O ATOM 798 CB SER A 53 2.672 9.344 -11.669 1.00 0.00 C ATOM 799 OG SER A 53 2.097 10.309 -10.805 1.00 0.00 O ATOM 0 H SER A 53 3.731 7.554 -9.537 1.00 0.00 H new ATOM 0 HA SER A 53 1.382 7.675 -11.257 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.742 9.527 -11.763 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.243 9.442 -12.666 1.00 0.00 H new ATOM 0 HG SER A 53 2.262 11.207 -11.161 1.00 0.00 H new ATOM 805 N LEU A 54 2.610 6.270 -12.907 1.00 0.00 N ATOM 806 CA LEU A 54 3.280 5.289 -13.753 1.00 0.00 C ATOM 807 C LEU A 54 4.685 5.755 -14.119 1.00 0.00 C ATOM 808 O LEU A 54 4.879 6.457 -15.110 1.00 0.00 O ATOM 809 CB LEU A 54 2.466 5.041 -15.024 1.00 0.00 C ATOM 810 CG LEU A 54 1.012 4.615 -14.817 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.323 4.399 -16.155 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.940 3.354 -13.968 1.00 0.00 C ATOM 0 H LEU A 54 1.619 6.397 -13.112 1.00 0.00 H new ATOM 0 HA LEU A 54 3.360 4.357 -13.193 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.475 5.953 -15.621 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.969 4.272 -15.610 1.00 0.00 H new ATOM 0 HG LEU A 54 0.492 5.414 -14.289 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.711 4.096 -15.987 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.341 5.326 -16.728 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.844 3.619 -16.711 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.102 3.066 -13.832 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.477 2.548 -14.468 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.394 3.544 -12.996 1.00 0.00 H new ATOM 824 N GLY A 55 5.665 5.358 -13.312 1.00 0.00 N ATOM 825 CA GLY A 55 7.040 5.742 -13.568 1.00 0.00 C ATOM 826 C GLY A 55 7.824 5.980 -12.293 1.00 0.00 C ATOM 827 O GLY A 55 9.055 5.950 -12.296 1.00 0.00 O ATOM 0 H GLY A 55 5.530 4.777 -12.485 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.529 4.962 -14.151 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.054 6.648 -14.174 1.00 0.00 H new ATOM 831 N THR A 56 7.109 6.218 -11.197 1.00 0.00 N ATOM 832 CA THR A 56 7.745 6.464 -9.909 1.00 0.00 C ATOM 833 C THR A 56 7.211 5.516 -8.842 1.00 0.00 C ATOM 834 O THR A 56 7.360 5.765 -7.645 1.00 0.00 O ATOM 835 CB THR A 56 7.528 7.917 -9.444 1.00 0.00 C ATOM 836 OG1 THR A 56 8.210 8.142 -8.205 1.00 0.00 O ATOM 837 CG2 THR A 56 6.046 8.214 -9.273 1.00 0.00 C ATOM 0 H THR A 56 6.090 6.245 -11.176 1.00 0.00 H new ATOM 0 HA THR A 56 8.812 6.289 -10.045 1.00 0.00 H new ATOM 0 HB THR A 56 7.931 8.583 -10.207 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.136 7.344 -7.641 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.917 9.245 -8.944 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.534 8.070 -10.224 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.624 7.540 -8.528 1.00 0.00 H new ATOM 845 N TYR A 57 6.590 4.427 -9.282 1.00 0.00 N ATOM 846 CA TYR A 57 6.032 3.442 -8.364 1.00 0.00 C ATOM 847 C TYR A 57 6.871 2.168 -8.356 1.00 0.00 C ATOM 848 O TYR A 57 7.783 2.007 -9.167 1.00 0.00 O ATOM 849 CB TYR A 57 4.589 3.113 -8.750 1.00 0.00 C ATOM 850 CG TYR A 57 4.477 2.075 -9.843 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.507 0.718 -9.545 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.341 2.450 -11.174 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.405 -0.235 -10.541 1.00 0.00 C ATOM 854 CE2 TYR A 57 4.237 1.505 -12.176 1.00 0.00 C ATOM 855 CZ TYR A 57 4.270 0.164 -11.854 1.00 0.00 C ATOM 856 OH TYR A 57 4.168 -0.781 -12.849 1.00 0.00 O ATOM 0 H TYR A 57 6.461 4.204 -10.269 1.00 0.00 H new ATOM 0 HA TYR A 57 6.044 3.870 -7.362 1.00 0.00 H new ATOM 0 HB2 TYR A 57 4.057 2.758 -7.867 1.00 0.00 H new ATOM 0 HB3 TYR A 57 4.091 4.027 -9.076 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.612 0.403 -8.517 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.316 3.499 -11.430 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.431 -1.286 -10.292 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.130 1.814 -13.205 1.00 0.00 H new ATOM 0 HH TYR A 57 4.078 -0.334 -13.717 1.00 0.00 H new ATOM 866 N ALA A 58 6.555 1.264 -7.435 1.00 0.00 N ATOM 867 CA ALA A 58 7.277 0.002 -7.323 1.00 0.00 C ATOM 868 C ALA A 58 6.577 -0.947 -6.356 1.00 0.00 C ATOM 869 O ALA A 58 6.321 -0.598 -5.204 1.00 0.00 O ATOM 870 CB ALA A 58 8.709 0.252 -6.875 1.00 0.00 C ATOM 0 H ALA A 58 5.804 1.382 -6.755 1.00 0.00 H new ATOM 0 HA ALA A 58 7.292 -0.468 -8.306 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.237 -0.699 -6.795 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.213 0.887 -7.604 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.705 0.747 -5.904 1.00 0.00 H new ATOM 876 N SER A 59 6.268 -2.148 -6.834 1.00 0.00 N ATOM 877 CA SER A 59 5.592 -3.146 -6.013 1.00 0.00 C ATOM 878 C SER A 59 6.513 -4.329 -5.728 1.00 0.00 C ATOM 879 O SER A 59 7.500 -4.547 -6.432 1.00 0.00 O ATOM 880 CB SER A 59 4.319 -3.633 -6.708 1.00 0.00 C ATOM 881 OG SER A 59 4.626 -4.505 -7.782 1.00 0.00 O ATOM 0 H SER A 59 6.475 -2.454 -7.785 1.00 0.00 H new ATOM 0 HA SER A 59 5.324 -2.679 -5.065 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.682 -4.147 -5.988 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.754 -2.778 -7.080 1.00 0.00 H new ATOM 0 HG SER A 59 3.838 -5.044 -8.001 1.00 0.00 H new ATOM 887 N LEU A 60 6.184 -5.090 -4.690 1.00 0.00 N ATOM 888 CA LEU A 60 6.981 -6.252 -4.310 1.00 0.00 C ATOM 889 C LEU A 60 6.101 -7.488 -4.154 1.00 0.00 C ATOM 890 O LEU A 60 6.181 -8.425 -4.950 1.00 0.00 O ATOM 891 CB LEU A 60 7.729 -5.977 -3.005 1.00 0.00 C ATOM 892 CG LEU A 60 8.734 -7.044 -2.570 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.747 -7.306 -3.673 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.437 -6.624 -1.287 1.00 0.00 C ATOM 0 H LEU A 60 5.371 -4.924 -4.096 1.00 0.00 H new ATOM 0 HA LEU A 60 7.704 -6.441 -5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.257 -5.029 -3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.995 -5.851 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 60 8.191 -7.969 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.454 -8.068 -3.344 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.229 -7.652 -4.568 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.285 -6.385 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.148 -7.396 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.967 -5.686 -1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.700 -6.489 -0.496 1.00 0.00 H new ATOM 906 N HIS A 61 5.259 -7.483 -3.125 1.00 0.00 N ATOM 907 CA HIS A 61 4.362 -8.604 -2.867 1.00 0.00 C ATOM 908 C HIS A 61 2.903 -8.166 -2.967 1.00 0.00 C ATOM 909 O HIS A 61 2.041 -8.678 -2.255 1.00 0.00 O ATOM 910 CB HIS A 61 4.635 -9.195 -1.484 1.00 0.00 C ATOM 911 CG HIS A 61 5.990 -9.821 -1.357 1.00 0.00 C ATOM 912 ND1 HIS A 61 6.283 -11.083 -1.830 1.00 0.00 N ATOM 913 CD2 HIS A 61 7.134 -9.352 -0.808 1.00 0.00 C ATOM 914 CE1 HIS A 61 7.548 -11.363 -1.576 1.00 0.00 C ATOM 915 NE2 HIS A 61 8.088 -10.328 -0.957 1.00 0.00 N ATOM 0 H HIS A 61 5.179 -6.716 -2.457 1.00 0.00 H new ATOM 0 HA HIS A 61 4.547 -9.367 -3.623 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.536 -8.409 -0.736 1.00 0.00 H new ATOM 0 HB3 HIS A 61 3.875 -9.944 -1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.271 -8.389 -0.339 1.00 0.00 H new ATOM 0 HE1 HIS A 61 8.055 -12.282 -1.831 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.056 -10.265 -0.641 1.00 0.00 H new ATOM 924 N GLY A 62 2.636 -7.213 -3.855 1.00 0.00 N ATOM 925 CA GLY A 62 1.282 -6.722 -4.031 1.00 0.00 C ATOM 926 C GLY A 62 1.113 -5.299 -3.537 1.00 0.00 C ATOM 927 O GLY A 62 0.244 -4.568 -4.013 1.00 0.00 O ATOM 0 H GLY A 62 3.333 -6.773 -4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.015 -6.771 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.590 -7.373 -3.497 1.00 0.00 H new ATOM 931 N ARG A 63 1.944 -4.904 -2.578 1.00 0.00 N ATOM 932 CA ARG A 63 1.880 -3.560 -2.016 1.00 0.00 C ATOM 933 C ARG A 63 2.770 -2.601 -2.801 1.00 0.00 C ATOM 934 O ARG A 63 3.906 -2.932 -3.144 1.00 0.00 O ATOM 935 CB ARG A 63 2.303 -3.578 -0.546 1.00 0.00 C ATOM 936 CG ARG A 63 1.215 -4.071 0.394 1.00 0.00 C ATOM 937 CD ARG A 63 1.531 -3.727 1.841 1.00 0.00 C ATOM 938 NE ARG A 63 0.934 -4.679 2.773 1.00 0.00 N ATOM 939 CZ ARG A 63 0.685 -4.402 4.048 1.00 0.00 C ATOM 940 NH1 ARG A 63 0.980 -3.206 4.540 1.00 0.00 N ATOM 941 NH2 ARG A 63 0.140 -5.321 4.834 1.00 0.00 N ATOM 0 H ARG A 63 2.670 -5.496 -2.174 1.00 0.00 H new ATOM 0 HA ARG A 63 0.849 -3.212 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.181 -4.214 -0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.599 -2.572 -0.249 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.261 -3.626 0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.105 -5.151 0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.612 -3.711 1.982 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.166 -2.724 2.063 1.00 0.00 H new ATOM 0 HE ARG A 63 0.695 -5.608 2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.399 -2.496 3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.788 -2.996 5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.088 -6.242 4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -0.051 -5.107 5.813 1.00 0.00 H new ATOM 955 N ILE A 64 2.247 -1.412 -3.081 1.00 0.00 N ATOM 956 CA ILE A 64 2.995 -0.405 -3.825 1.00 0.00 C ATOM 957 C ILE A 64 3.929 0.375 -2.906 1.00 0.00 C ATOM 958 O ILE A 64 3.672 0.508 -1.710 1.00 0.00 O ATOM 959 CB ILE A 64 2.053 0.582 -4.539 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.842 -0.158 -5.111 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.797 1.322 -5.640 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.194 -1.124 -6.221 1.00 0.00 C ATOM 0 H ILE A 64 1.309 -1.122 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 64 3.584 -0.937 -4.572 1.00 0.00 H new ATOM 0 HB ILE A 64 1.698 1.313 -3.812 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.347 -0.704 -4.308 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.125 0.571 -5.489 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.118 2.016 -6.135 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.630 1.876 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.177 0.605 -6.368 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.288 -1.613 -6.579 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.661 -0.580 -7.042 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.887 -1.876 -5.843 1.00 0.00 H new ATOM 974 N TYR A 65 5.014 0.890 -3.474 1.00 0.00 N ATOM 975 CA TYR A 65 5.988 1.657 -2.707 1.00 0.00 C ATOM 976 C TYR A 65 6.654 2.718 -3.578 1.00 0.00 C ATOM 977 O TYR A 65 6.785 2.550 -4.790 1.00 0.00 O ATOM 978 CB TYR A 65 7.048 0.727 -2.115 1.00 0.00 C ATOM 979 CG TYR A 65 6.589 -0.001 -0.872 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.740 0.568 0.387 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.005 -1.259 -0.956 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.323 -0.094 1.525 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.583 -1.928 0.177 1.00 0.00 C ATOM 984 CZ TYR A 65 5.744 -1.341 1.415 1.00 0.00 C ATOM 985 OH TYR A 65 5.327 -2.005 2.546 1.00 0.00 O ATOM 0 H TYR A 65 5.241 0.790 -4.463 1.00 0.00 H new ATOM 0 HA TYR A 65 5.461 2.159 -1.896 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.338 -0.005 -2.868 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.938 1.309 -1.877 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.191 1.545 0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.879 -1.722 -1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.450 0.362 2.496 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.130 -2.905 0.094 1.00 0.00 H new ATOM 0 HH TYR A 65 4.940 -2.870 2.294 1.00 0.00 H new ATOM 995 N CYS A 66 7.074 3.811 -2.949 1.00 0.00 N ATOM 996 CA CYS A 66 7.728 4.901 -3.664 1.00 0.00 C ATOM 997 C CYS A 66 9.221 4.628 -3.824 1.00 0.00 C ATOM 998 O CYS A 66 9.875 4.132 -2.907 1.00 0.00 O ATOM 999 CB CYS A 66 7.516 6.223 -2.925 1.00 0.00 C ATOM 1000 SG CYS A 66 8.254 6.270 -1.260 1.00 0.00 S ATOM 0 H CYS A 66 6.973 3.965 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 66 7.281 4.972 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.938 7.032 -3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.446 6.413 -2.842 1.00 0.00 H new ATOM 0 HG CYS A 66 7.373 6.701 -0.407 1.00 0.00 H new ATOM 1005 N LYS A 67 9.754 4.957 -4.996 1.00 0.00 N ATOM 1006 CA LYS A 67 11.170 4.750 -5.278 1.00 0.00 C ATOM 1007 C LYS A 67 12.002 4.883 -4.007 1.00 0.00 C ATOM 1008 O LYS A 67 12.762 3.988 -3.636 1.00 0.00 O ATOM 1009 CB LYS A 67 11.654 5.754 -6.326 1.00 0.00 C ATOM 1010 CG LYS A 67 11.772 5.167 -7.722 1.00 0.00 C ATOM 1011 CD LYS A 67 10.406 4.931 -8.344 1.00 0.00 C ATOM 1012 CE LYS A 67 10.524 4.362 -9.750 1.00 0.00 C ATOM 1013 NZ LYS A 67 11.248 5.289 -10.663 1.00 0.00 N ATOM 0 H LYS A 67 9.227 5.368 -5.766 1.00 0.00 H new ATOM 0 HA LYS A 67 11.294 3.740 -5.668 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.965 6.599 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.625 6.144 -6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.349 5.842 -8.354 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.320 4.226 -7.677 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.834 4.244 -7.719 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.852 5.869 -8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 67 11.047 3.406 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 67 9.528 4.165 -10.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 10.658 5.486 -11.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 11.451 6.179 -10.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.141 4.850 -10.966 1.00 0.00 H new ATOM 1027 N PRO A 68 11.858 6.027 -3.321 1.00 0.00 N ATOM 1028 CA PRO A 68 12.587 6.303 -2.080 1.00 0.00 C ATOM 1029 C PRO A 68 12.520 5.140 -1.096 1.00 0.00 C ATOM 1030 O PRO A 68 13.534 4.509 -0.795 1.00 0.00 O ATOM 1031 CB PRO A 68 11.867 7.528 -1.510 1.00 0.00 C ATOM 1032 CG PRO A 68 11.274 8.205 -2.697 1.00 0.00 C ATOM 1033 CD PRO A 68 10.971 7.138 -3.704 1.00 0.00 C ATOM 0 HA PRO A 68 13.650 6.462 -2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.098 7.238 -0.794 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.560 8.185 -0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.367 8.743 -2.421 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.967 8.938 -3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.922 6.842 -3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.173 7.478 -4.720 1.00 0.00 H new ATOM 1041 N HIS A 69 11.319 4.861 -0.599 1.00 0.00 N ATOM 1042 CA HIS A 69 11.120 3.771 0.351 1.00 0.00 C ATOM 1043 C HIS A 69 11.546 2.438 -0.255 1.00 0.00 C ATOM 1044 O HIS A 69 12.165 1.610 0.414 1.00 0.00 O ATOM 1045 CB HIS A 69 9.654 3.704 0.781 1.00 0.00 C ATOM 1046 CG HIS A 69 9.338 4.565 1.966 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.160 5.270 2.090 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.053 4.830 3.084 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.165 5.934 3.232 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.302 5.683 3.855 1.00 0.00 N ATOM 0 H HIS A 69 10.470 5.373 -0.838 1.00 0.00 H new ATOM 0 HA HIS A 69 11.740 3.966 1.226 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.024 4.006 -0.056 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.399 2.670 1.015 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.032 4.443 3.325 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.374 6.573 3.595 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.578 6.061 4.761 1.00 0.00 H new ATOM 1058 N PHE A 70 11.211 2.236 -1.525 1.00 0.00 N ATOM 1059 CA PHE A 70 11.557 1.002 -2.220 1.00 0.00 C ATOM 1060 C PHE A 70 13.060 0.746 -2.158 1.00 0.00 C ATOM 1061 O PHE A 70 13.512 -0.214 -1.535 1.00 0.00 O ATOM 1062 CB PHE A 70 11.100 1.068 -3.679 1.00 0.00 C ATOM 1063 CG PHE A 70 11.621 -0.061 -4.522 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.887 0.003 -5.082 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.845 -1.184 -4.756 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.370 -1.034 -5.858 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.322 -2.224 -5.531 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.586 -2.148 -6.084 1.00 0.00 C ATOM 0 H PHE A 70 10.700 2.911 -2.094 1.00 0.00 H new ATOM 0 HA PHE A 70 11.045 0.179 -1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 70 10.010 1.062 -3.711 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.426 2.014 -4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.503 0.873 -4.910 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.856 -1.248 -4.328 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.359 -0.973 -6.287 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.708 -3.095 -5.704 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.960 -2.958 -6.692 1.00 0.00 H new ATOM 1078 N ASN A 71 13.829 1.613 -2.809 1.00 0.00 N ATOM 1079 CA ASN A 71 15.282 1.481 -2.829 1.00 0.00 C ATOM 1080 C ASN A 71 15.833 1.317 -1.416 1.00 0.00 C ATOM 1081 O ASN A 71 16.979 0.911 -1.230 1.00 0.00 O ATOM 1082 CB ASN A 71 15.916 2.702 -3.498 1.00 0.00 C ATOM 1083 CG ASN A 71 17.299 3.006 -2.953 1.00 0.00 C ATOM 1084 OD1 ASN A 71 18.255 2.276 -3.214 1.00 0.00 O ATOM 1085 ND2 ASN A 71 17.410 4.088 -2.192 1.00 0.00 N ATOM 0 H ASN A 71 13.471 2.414 -3.329 1.00 0.00 H new ATOM 0 HA ASN A 71 15.533 0.589 -3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.981 2.531 -4.573 1.00 0.00 H new ATOM 0 HB3 ASN A 71 15.272 3.569 -3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 71 18.315 4.343 -1.797 1.00 0.00 H new ATOM 0 HD22 ASN A 71 16.590 4.664 -2.002 1.00 0.00 H new ATOM 1092 N GLN A 72 15.007 1.635 -0.424 1.00 0.00 N ATOM 1093 CA GLN A 72 15.412 1.524 0.972 1.00 0.00 C ATOM 1094 C GLN A 72 15.083 0.141 1.525 1.00 0.00 C ATOM 1095 O GLN A 72 15.979 -0.654 1.813 1.00 0.00 O ATOM 1096 CB GLN A 72 14.723 2.600 1.813 1.00 0.00 C ATOM 1097 CG GLN A 72 15.093 2.550 3.286 1.00 0.00 C ATOM 1098 CD GLN A 72 14.909 3.886 3.979 1.00 0.00 C ATOM 1099 OE1 GLN A 72 14.911 4.937 3.337 1.00 0.00 O ATOM 1100 NE2 GLN A 72 14.750 3.853 5.297 1.00 0.00 N ATOM 0 H GLN A 72 14.054 1.971 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 72 16.491 1.669 1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 72 14.982 3.581 1.415 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.643 2.490 1.714 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.481 1.799 3.785 1.00 0.00 H new ATOM 0 HG3 GLN A 72 16.131 2.233 3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 72 14.755 2.960 5.789 1.00 0.00 H new ATOM 0 HE22 GLN A 72 14.623 4.721 5.817 1.00 0.00 H new ATOM 1109 N LEU A 73 13.793 -0.140 1.672 1.00 0.00 N ATOM 1110 CA LEU A 73 13.344 -1.427 2.192 1.00 0.00 C ATOM 1111 C LEU A 73 13.801 -2.568 1.288 1.00 0.00 C ATOM 1112 O LEU A 73 14.130 -3.656 1.762 1.00 0.00 O ATOM 1113 CB LEU A 73 11.820 -1.444 2.322 1.00 0.00 C ATOM 1114 CG LEU A 73 11.192 -0.228 3.003 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.712 -0.133 2.666 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.394 -0.296 4.510 1.00 0.00 C ATOM 0 H LEU A 73 13.039 0.506 1.438 1.00 0.00 H new ATOM 0 HA LEU A 73 13.788 -1.568 3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.391 -1.539 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.533 -2.336 2.879 1.00 0.00 H new ATOM 0 HG LEU A 73 11.687 0.669 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.282 0.738 3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.590 -0.036 1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.202 -1.033 3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.940 0.578 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.926 -1.200 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.461 -0.315 4.734 1.00 0.00 H new ATOM 1128 N PHE A 74 13.822 -2.311 -0.016 1.00 0.00 N ATOM 1129 CA PHE A 74 14.240 -3.316 -0.986 1.00 0.00 C ATOM 1130 C PHE A 74 15.759 -3.456 -1.004 1.00 0.00 C ATOM 1131 O PHE A 74 16.307 -4.461 -0.550 1.00 0.00 O ATOM 1132 CB PHE A 74 13.733 -2.949 -2.383 1.00 0.00 C ATOM 1133 CG PHE A 74 12.238 -2.997 -2.510 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.435 -2.196 -1.712 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.634 -3.842 -3.427 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.059 -2.238 -1.827 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.258 -3.887 -3.546 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.469 -3.085 -2.745 1.00 0.00 C ATOM 0 H PHE A 74 13.554 -1.416 -0.425 1.00 0.00 H new ATOM 0 HA PHE A 74 13.809 -4.272 -0.690 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.079 -1.946 -2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.173 -3.630 -3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.891 -1.532 -0.992 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.245 -4.472 -4.056 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.445 -1.609 -1.200 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.800 -4.549 -4.265 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.393 -3.120 -2.836 1.00 0.00 H new