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 46 SER OG : rot -87:sc= 0.28! USER MOD Set 1.2: A 65 TYR OH : rot -95:sc= 0.407 USER MOD Set 2.1: A 45 CYS SG : rot 14:sc= -0.458 USER MOD Set 2.2: A 48 CYS SG : rot -42:sc= 0.461 USER MOD Set 2.3: A 50 ASN : amide:sc= -1.97 K(o=-8.4,f=-16!) USER MOD Set 2.4: A 66 CYS SG : rot -131:sc= 0.416 USER MOD Set 2.5: A 69 HIS : no HE2:sc= -6.89! C(o=-8.4!,f=-9.7!) USER MOD Set 3.1: A 34 ASN : amide:sc= -1.34 K(o=-2.8,f=-4.3) USER MOD Set 3.2: A 59 SER OG : rot -100:sc= -1.41 USER MOD Set 4.1: A 18 CYS SG : rot 100:sc= -0.0281 USER MOD Set 4.2: A 21 CYS SG : rot -53:sc= -0.539 USER MOD Set 4.3: A 39 HIS : no HE2:sc= -2.23! C(o=-4.2!,f=-6.3!) USER MOD Set 4.4: A 42 CYS SG : rot 166:sc= -1.42 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0126 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00125 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= -0.0625 X(o=-0.062,f=-0.38) USER MOD Single : A 36 GLN : amide:sc= -2.18! C(o=-2.2!,f=-3.1!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.41) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.359 USER MOD Single : A 56 THR OG1 : rot -26:sc= 0.105 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.291 X(o=-0.29,f=-0.038) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= -0.0414 K(o=-0.041,f=-1.2) USER MOD Single : A 72 GLN : amide:sc= -0.0952 K(o=-0.095,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.212 -4.771 -13.736 1.00 0.00 N ATOM 201 CA GLU A 16 -12.980 -4.700 -12.959 1.00 0.00 C ATOM 202 C GLU A 16 -13.228 -4.037 -11.607 1.00 0.00 C ATOM 203 O GLU A 16 -14.232 -3.351 -11.413 1.00 0.00 O ATOM 204 CB GLU A 16 -11.908 -3.927 -13.730 1.00 0.00 C ATOM 205 CG GLU A 16 -11.122 -4.787 -14.705 1.00 0.00 C ATOM 206 CD GLU A 16 -10.004 -5.560 -14.033 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.207 -6.020 -12.890 1.00 0.00 O ATOM 208 OE2 GLU A 16 -8.927 -5.704 -14.648 1.00 0.00 O ATOM 0 HA GLU A 16 -12.630 -5.718 -12.787 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.382 -3.112 -14.277 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.217 -3.474 -13.019 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.800 -5.487 -15.194 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.702 -4.153 -15.486 1.00 0.00 H new ATOM 215 N THR A 17 -12.304 -4.246 -10.674 1.00 0.00 N ATOM 216 CA THR A 17 -12.421 -3.670 -9.340 1.00 0.00 C ATOM 217 C THR A 17 -11.057 -3.262 -8.795 1.00 0.00 C ATOM 218 O THR A 17 -10.048 -3.912 -9.070 1.00 0.00 O ATOM 219 CB THR A 17 -13.079 -4.658 -8.358 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.975 -5.526 -9.062 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.836 -3.915 -7.268 1.00 0.00 C ATOM 0 H THR A 17 -11.466 -4.810 -10.818 1.00 0.00 H new ATOM 0 HA THR A 17 -13.051 -2.786 -9.432 1.00 0.00 H new ATOM 0 HB THR A 17 -12.292 -5.250 -7.892 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.388 -6.152 -8.431 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.292 -4.634 -6.587 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.146 -3.278 -6.715 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.614 -3.300 -7.720 1.00 0.00 H new ATOM 229 N CYS A 18 -11.034 -2.183 -8.021 1.00 0.00 N ATOM 230 CA CYS A 18 -9.794 -1.687 -7.436 1.00 0.00 C ATOM 231 C CYS A 18 -9.189 -2.718 -6.487 1.00 0.00 C ATOM 232 O CYS A 18 -9.902 -3.361 -5.717 1.00 0.00 O ATOM 233 CB CYS A 18 -10.045 -0.376 -6.689 1.00 0.00 C ATOM 234 SG CYS A 18 -8.536 0.416 -6.047 1.00 0.00 S ATOM 0 H CYS A 18 -11.861 -1.635 -7.784 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.088 -1.506 -8.246 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.551 0.320 -7.358 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.723 -0.568 -5.858 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.174 1.373 -6.848 1.00 0.00 H new ATOM 239 N VAL A 19 -7.870 -2.870 -6.549 1.00 0.00 N ATOM 240 CA VAL A 19 -7.169 -3.821 -5.695 1.00 0.00 C ATOM 241 C VAL A 19 -6.652 -3.146 -4.430 1.00 0.00 C ATOM 242 O VAL A 19 -5.785 -3.681 -3.740 1.00 0.00 O ATOM 243 CB VAL A 19 -5.986 -4.474 -6.435 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.482 -5.287 -7.621 1.00 0.00 C ATOM 245 CG2 VAL A 19 -4.989 -3.416 -6.883 1.00 0.00 C ATOM 0 H VAL A 19 -7.265 -2.346 -7.182 1.00 0.00 H new ATOM 0 HA VAL A 19 -7.889 -4.593 -5.423 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.478 -5.151 -5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.633 -5.741 -8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.155 -6.069 -7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.015 -4.634 -8.313 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.160 -3.895 -7.404 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.482 -2.713 -7.554 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.610 -2.881 -6.012 1.00 0.00 H new ATOM 255 N GLU A 20 -7.192 -1.969 -4.131 1.00 0.00 N ATOM 256 CA GLU A 20 -6.784 -1.220 -2.947 1.00 0.00 C ATOM 257 C GLU A 20 -7.972 -0.983 -2.018 1.00 0.00 C ATOM 258 O GLU A 20 -7.915 -1.295 -0.828 1.00 0.00 O ATOM 259 CB GLU A 20 -6.164 0.118 -3.352 1.00 0.00 C ATOM 260 CG GLU A 20 -4.743 -0.004 -3.877 1.00 0.00 C ATOM 261 CD GLU A 20 -3.703 0.112 -2.780 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.835 1.018 -1.930 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.757 -0.703 -2.771 1.00 0.00 O ATOM 0 H GLU A 20 -7.912 -1.513 -4.691 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.039 -1.810 -2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.787 0.581 -4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.168 0.786 -2.491 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.627 -0.963 -4.382 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.567 0.772 -4.622 1.00 0.00 H new ATOM 270 N CYS A 21 -9.045 -0.428 -2.570 1.00 0.00 N ATOM 271 CA CYS A 21 -10.246 -0.147 -1.793 1.00 0.00 C ATOM 272 C CYS A 21 -11.349 -1.152 -2.113 1.00 0.00 C ATOM 273 O CYS A 21 -12.335 -1.259 -1.384 1.00 0.00 O ATOM 274 CB CYS A 21 -10.739 1.274 -2.073 1.00 0.00 C ATOM 275 SG CYS A 21 -11.179 1.579 -3.814 1.00 0.00 S ATOM 0 H CYS A 21 -9.108 -0.164 -3.553 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.994 -0.235 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.610 1.475 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.964 1.981 -1.776 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.186 1.235 -4.579 1.00 0.00 H new ATOM 280 N GLN A 22 -11.174 -1.886 -3.207 1.00 0.00 N ATOM 281 CA GLN A 22 -12.154 -2.882 -3.624 1.00 0.00 C ATOM 282 C GLN A 22 -13.451 -2.215 -4.071 1.00 0.00 C ATOM 283 O GLN A 22 -14.533 -2.555 -3.594 1.00 0.00 O ATOM 284 CB GLN A 22 -12.437 -3.859 -2.481 1.00 0.00 C ATOM 285 CG GLN A 22 -11.182 -4.470 -1.879 1.00 0.00 C ATOM 286 CD GLN A 22 -10.511 -5.460 -2.810 1.00 0.00 C ATOM 287 OE1 GLN A 22 -11.167 -6.323 -3.396 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.196 -5.342 -2.953 1.00 0.00 N ATOM 0 H GLN A 22 -10.363 -1.810 -3.821 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.739 -3.432 -4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.990 -3.339 -1.698 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.080 -4.659 -2.848 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.478 -3.675 -1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.438 -4.971 -0.945 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.692 -4.613 -2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.690 -5.981 -3.567 1.00 0.00 H new ATOM 297 N LYS A 23 -13.334 -1.264 -4.991 1.00 0.00 N ATOM 298 CA LYS A 23 -14.496 -0.549 -5.505 1.00 0.00 C ATOM 299 C LYS A 23 -14.538 -0.602 -7.029 1.00 0.00 C ATOM 300 O LYS A 23 -13.533 -0.357 -7.698 1.00 0.00 O ATOM 301 CB LYS A 23 -14.474 0.908 -5.036 1.00 0.00 C ATOM 302 CG LYS A 23 -14.978 1.097 -3.616 1.00 0.00 C ATOM 303 CD LYS A 23 -14.711 2.506 -3.112 1.00 0.00 C ATOM 304 CE LYS A 23 -14.913 2.608 -1.608 1.00 0.00 C ATOM 305 NZ LYS A 23 -16.356 2.670 -1.246 1.00 0.00 N ATOM 0 H LYS A 23 -12.445 -0.970 -5.396 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.391 -1.036 -5.117 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.455 1.288 -5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.084 1.508 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.048 0.893 -3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.493 0.376 -2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.691 2.796 -3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.376 3.206 -3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.453 1.749 -1.121 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.406 3.497 -1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.452 2.739 -0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.790 3.504 -1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.835 1.810 -1.582 1.00 0.00 H new ATOM 319 N THR A 24 -15.708 -0.923 -7.574 1.00 0.00 N ATOM 320 CA THR A 24 -15.880 -1.009 -9.018 1.00 0.00 C ATOM 321 C THR A 24 -15.156 0.130 -9.727 1.00 0.00 C ATOM 322 O THR A 24 -15.615 1.272 -9.719 1.00 0.00 O ATOM 323 CB THR A 24 -17.370 -0.975 -9.409 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.102 -1.931 -8.633 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.548 -1.275 -10.890 1.00 0.00 C ATOM 0 H THR A 24 -16.550 -1.128 -7.036 1.00 0.00 H new ATOM 0 HA THR A 24 -15.450 -1.961 -9.331 1.00 0.00 H new ATOM 0 HB THR A 24 -17.753 0.026 -9.208 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.048 -1.902 -8.886 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.608 -1.245 -11.142 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.014 -0.530 -11.479 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.150 -2.265 -11.111 1.00 0.00 H new ATOM 333 N VAL A 25 -14.020 -0.189 -10.340 1.00 0.00 N ATOM 334 CA VAL A 25 -13.232 0.808 -11.056 1.00 0.00 C ATOM 335 C VAL A 25 -13.861 1.142 -12.404 1.00 0.00 C ATOM 336 O VAL A 25 -14.084 0.259 -13.232 1.00 0.00 O ATOM 337 CB VAL A 25 -11.787 0.324 -11.282 1.00 0.00 C ATOM 338 CG1 VAL A 25 -11.023 1.312 -12.151 1.00 0.00 C ATOM 339 CG2 VAL A 25 -11.081 0.116 -9.950 1.00 0.00 C ATOM 0 H VAL A 25 -13.625 -1.129 -10.355 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.215 1.704 -10.435 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.819 -0.633 -11.804 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.004 0.954 -12.300 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.519 1.407 -13.117 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.997 2.285 -11.660 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.061 -0.226 -10.128 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.057 1.057 -9.400 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.618 -0.632 -9.367 1.00 0.00 H new ATOM 349 N TYR A 26 -14.145 2.422 -12.617 1.00 0.00 N ATOM 350 CA TYR A 26 -14.750 2.873 -13.864 1.00 0.00 C ATOM 351 C TYR A 26 -13.699 3.013 -14.961 1.00 0.00 C ATOM 352 O TYR A 26 -12.499 3.093 -14.699 1.00 0.00 O ATOM 353 CB TYR A 26 -15.466 4.209 -13.654 1.00 0.00 C ATOM 354 CG TYR A 26 -16.917 4.062 -13.256 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.267 3.618 -11.986 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.937 4.367 -14.148 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.592 3.482 -11.618 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.264 4.235 -13.787 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.587 3.792 -12.521 1.00 0.00 C ATOM 360 OH TYR A 26 -20.907 3.658 -12.159 1.00 0.00 O ATOM 0 H TYR A 26 -13.966 3.165 -11.942 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.477 2.124 -14.177 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.942 4.775 -12.884 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.407 4.792 -14.573 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.491 3.375 -11.275 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.689 4.713 -15.140 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.847 3.135 -10.628 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -20.045 4.477 -14.493 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.480 3.918 -12.910 1.00 0.00 H new ATOM 370 N PRO A 27 -14.160 3.044 -16.220 1.00 0.00 N ATOM 371 CA PRO A 27 -13.277 3.176 -17.383 1.00 0.00 C ATOM 372 C PRO A 27 -12.645 4.560 -17.477 1.00 0.00 C ATOM 373 O PRO A 27 -11.912 4.855 -18.420 1.00 0.00 O ATOM 374 CB PRO A 27 -14.215 2.935 -18.569 1.00 0.00 C ATOM 375 CG PRO A 27 -15.566 3.311 -18.066 1.00 0.00 C ATOM 376 CD PRO A 27 -15.578 2.953 -16.605 1.00 0.00 C ATOM 0 HA PRO A 27 -12.437 2.483 -17.338 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.930 3.541 -19.429 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.188 1.894 -18.890 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.753 4.375 -18.209 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.347 2.775 -18.606 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.196 3.641 -16.028 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.976 1.952 -16.440 1.00 0.00 H new ATOM 384 N MET A 28 -12.932 5.405 -16.492 1.00 0.00 N ATOM 385 CA MET A 28 -12.389 6.758 -16.463 1.00 0.00 C ATOM 386 C MET A 28 -11.292 6.882 -15.411 1.00 0.00 C ATOM 387 O MET A 28 -10.431 7.756 -15.500 1.00 0.00 O ATOM 388 CB MET A 28 -13.501 7.771 -16.180 1.00 0.00 C ATOM 389 CG MET A 28 -14.435 7.994 -17.358 1.00 0.00 C ATOM 390 SD MET A 28 -15.635 9.305 -17.054 1.00 0.00 S ATOM 391 CE MET A 28 -16.356 9.488 -18.684 1.00 0.00 C ATOM 0 H MET A 28 -13.537 5.177 -15.704 1.00 0.00 H new ATOM 0 HA MET A 28 -11.955 6.969 -17.440 1.00 0.00 H new ATOM 0 HB2 MET A 28 -14.084 7.429 -15.325 1.00 0.00 H new ATOM 0 HB3 MET A 28 -13.051 8.723 -15.899 1.00 0.00 H new ATOM 0 HG2 MET A 28 -13.847 8.243 -18.241 1.00 0.00 H new ATOM 0 HG3 MET A 28 -14.964 7.067 -17.578 1.00 0.00 H new ATOM 0 HE1 MET A 28 -17.119 10.266 -18.659 1.00 0.00 H new ATOM 0 HE2 MET A 28 -15.579 9.765 -19.397 1.00 0.00 H new ATOM 0 HE3 MET A 28 -16.809 8.545 -18.989 1.00 0.00 H new ATOM 401 N GLU A 29 -11.331 6.001 -14.416 1.00 0.00 N ATOM 402 CA GLU A 29 -10.340 6.014 -13.346 1.00 0.00 C ATOM 403 C GLU A 29 -9.615 4.674 -13.261 1.00 0.00 C ATOM 404 O GLU A 29 -9.122 4.290 -12.200 1.00 0.00 O ATOM 405 CB GLU A 29 -11.007 6.331 -12.006 1.00 0.00 C ATOM 406 CG GLU A 29 -12.302 5.570 -11.775 1.00 0.00 C ATOM 407 CD GLU A 29 -12.893 5.828 -10.403 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.129 6.193 -9.486 1.00 0.00 O ATOM 409 OE2 GLU A 29 -14.122 5.664 -10.247 1.00 0.00 O ATOM 0 H GLU A 29 -12.037 5.270 -14.329 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.609 6.790 -13.572 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.311 6.100 -11.200 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.210 7.401 -11.955 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.027 5.854 -12.538 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.117 4.502 -11.892 1.00 0.00 H new ATOM 416 N ARG A 30 -9.553 3.969 -14.385 1.00 0.00 N ATOM 417 CA ARG A 30 -8.890 2.672 -14.438 1.00 0.00 C ATOM 418 C ARG A 30 -7.407 2.832 -14.761 1.00 0.00 C ATOM 419 O ARG A 30 -7.028 2.995 -15.922 1.00 0.00 O ATOM 420 CB ARG A 30 -9.557 1.776 -15.484 1.00 0.00 C ATOM 421 CG ARG A 30 -8.912 0.406 -15.612 1.00 0.00 C ATOM 422 CD ARG A 30 -9.158 -0.199 -16.986 1.00 0.00 C ATOM 423 NE ARG A 30 -8.596 -1.542 -17.101 1.00 0.00 N ATOM 424 CZ ARG A 30 -8.781 -2.328 -18.156 1.00 0.00 C ATOM 425 NH1 ARG A 30 -9.509 -1.907 -19.181 1.00 0.00 N ATOM 426 NH2 ARG A 30 -8.237 -3.538 -18.187 1.00 0.00 N ATOM 0 H ARG A 30 -9.954 4.274 -15.272 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.982 2.205 -13.458 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.608 1.651 -15.225 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.524 2.276 -16.452 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.839 0.490 -15.437 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.310 -0.258 -14.844 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.230 -0.237 -17.179 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.720 0.444 -17.749 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.031 -1.896 -16.329 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.929 -0.978 -19.161 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.649 -2.513 -19.990 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.676 -3.865 -17.400 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.380 -4.141 -18.997 1.00 0.00 H new ATOM 440 N LEU A 31 -6.574 2.786 -13.728 1.00 0.00 N ATOM 441 CA LEU A 31 -5.132 2.926 -13.901 1.00 0.00 C ATOM 442 C LEU A 31 -4.429 1.584 -13.727 1.00 0.00 C ATOM 443 O LEU A 31 -4.350 1.052 -12.619 1.00 0.00 O ATOM 444 CB LEU A 31 -4.575 3.940 -12.900 1.00 0.00 C ATOM 445 CG LEU A 31 -3.061 4.156 -12.936 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.720 5.598 -12.594 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.363 3.200 -11.981 1.00 0.00 C ATOM 0 H LEU A 31 -6.872 2.653 -12.762 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.946 3.284 -14.914 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.063 4.899 -13.075 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.852 3.619 -11.896 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.708 3.950 -13.946 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.639 5.733 -12.624 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.190 6.264 -13.318 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.087 5.831 -11.594 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.287 3.368 -12.020 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.721 3.374 -10.966 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.580 2.172 -12.272 1.00 0.00 H new ATOM 459 N LEU A 32 -3.919 1.042 -14.827 1.00 0.00 N ATOM 460 CA LEU A 32 -3.220 -0.238 -14.796 1.00 0.00 C ATOM 461 C LEU A 32 -1.868 -0.104 -14.103 1.00 0.00 C ATOM 462 O LEU A 32 -1.053 0.744 -14.468 1.00 0.00 O ATOM 463 CB LEU A 32 -3.026 -0.771 -16.217 1.00 0.00 C ATOM 464 CG LEU A 32 -2.984 -2.292 -16.364 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.841 -2.876 -15.549 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.311 -2.906 -15.940 1.00 0.00 C ATOM 0 H LEU A 32 -3.976 1.469 -15.752 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.830 -0.942 -14.230 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.834 -0.388 -16.840 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.096 -0.362 -16.613 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.814 -2.531 -17.414 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.827 -3.960 -15.666 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.896 -2.461 -15.899 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.980 -2.627 -14.497 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.263 -3.989 -16.051 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.511 -2.657 -14.898 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.111 -2.512 -16.567 1.00 0.00 H new ATOM 478 N ALA A 33 -1.635 -0.947 -13.102 1.00 0.00 N ATOM 479 CA ALA A 33 -0.380 -0.925 -12.361 1.00 0.00 C ATOM 480 C ALA A 33 -0.008 -2.320 -11.870 1.00 0.00 C ATOM 481 O ALA A 33 -0.689 -2.891 -11.019 1.00 0.00 O ATOM 482 CB ALA A 33 -0.477 0.041 -11.189 1.00 0.00 C ATOM 0 H ALA A 33 -2.299 -1.654 -12.786 1.00 0.00 H new ATOM 0 HA ALA A 33 0.406 -0.584 -13.035 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.467 0.048 -10.644 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.689 1.044 -11.560 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.279 -0.276 -10.522 1.00 0.00 H new ATOM 488 N ASN A 34 1.076 -2.864 -12.413 1.00 0.00 N ATOM 489 CA ASN A 34 1.538 -4.193 -12.031 1.00 0.00 C ATOM 490 C ASN A 34 0.551 -5.264 -12.486 1.00 0.00 C ATOM 491 O ASN A 34 0.292 -6.229 -11.768 1.00 0.00 O ATOM 492 CB ASN A 34 1.730 -4.273 -10.515 1.00 0.00 C ATOM 493 CG ASN A 34 2.793 -5.280 -10.119 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.908 -5.258 -10.639 1.00 0.00 O ATOM 495 ND2 ASN A 34 2.450 -6.168 -9.194 1.00 0.00 N ATOM 0 H ASN A 34 1.651 -2.405 -13.119 1.00 0.00 H new ATOM 0 HA ASN A 34 2.494 -4.373 -12.522 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.005 -3.290 -10.134 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.784 -4.544 -10.046 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.123 -6.870 -8.887 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.513 -6.148 -8.790 1.00 0.00 H new ATOM 502 N GLN A 35 0.004 -5.085 -13.684 1.00 0.00 N ATOM 503 CA GLN A 35 -0.954 -6.036 -14.235 1.00 0.00 C ATOM 504 C GLN A 35 -2.201 -6.120 -13.361 1.00 0.00 C ATOM 505 O GLN A 35 -2.786 -7.191 -13.200 1.00 0.00 O ATOM 506 CB GLN A 35 -0.315 -7.419 -14.367 1.00 0.00 C ATOM 507 CG GLN A 35 0.944 -7.428 -15.219 1.00 0.00 C ATOM 508 CD GLN A 35 1.190 -8.769 -15.883 1.00 0.00 C ATOM 509 OE1 GLN A 35 0.284 -9.357 -16.474 1.00 0.00 O ATOM 510 NE2 GLN A 35 2.420 -9.259 -15.789 1.00 0.00 N ATOM 0 H GLN A 35 0.208 -4.291 -14.291 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.248 -5.685 -15.224 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.074 -7.795 -13.373 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.042 -8.106 -14.800 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.865 -6.657 -15.985 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.801 -7.172 -14.596 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.140 -8.737 -15.289 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.645 -10.157 -16.216 1.00 0.00 H new ATOM 519 N GLN A 36 -2.602 -4.985 -12.799 1.00 0.00 N ATOM 520 CA GLN A 36 -3.779 -4.932 -11.940 1.00 0.00 C ATOM 521 C GLN A 36 -4.467 -3.575 -12.042 1.00 0.00 C ATOM 522 O GLN A 36 -3.840 -2.574 -12.390 1.00 0.00 O ATOM 523 CB GLN A 36 -3.389 -5.211 -10.487 1.00 0.00 C ATOM 524 CG GLN A 36 -3.262 -6.692 -10.165 1.00 0.00 C ATOM 525 CD GLN A 36 -3.498 -6.992 -8.698 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.541 -7.529 -8.322 1.00 0.00 O ATOM 527 NE2 GLN A 36 -2.529 -6.647 -7.859 1.00 0.00 N ATOM 0 H GLN A 36 -2.129 -4.090 -12.923 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.477 -5.699 -12.275 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.440 -4.718 -10.273 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.135 -4.767 -9.828 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.977 -7.253 -10.766 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.267 -7.037 -10.447 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.681 -6.204 -8.213 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.632 -6.825 -6.860 1.00 0.00 H new ATOM 536 N VAL A 37 -5.760 -3.548 -11.737 1.00 0.00 N ATOM 537 CA VAL A 37 -6.534 -2.313 -11.793 1.00 0.00 C ATOM 538 C VAL A 37 -6.341 -1.485 -10.528 1.00 0.00 C ATOM 539 O VAL A 37 -6.645 -1.939 -9.424 1.00 0.00 O ATOM 540 CB VAL A 37 -8.035 -2.600 -11.983 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.830 -1.303 -11.985 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.270 -3.381 -13.267 1.00 0.00 C ATOM 0 H VAL A 37 -6.294 -4.368 -11.448 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.168 -1.749 -12.651 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.380 -3.209 -11.147 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.888 -1.525 -12.120 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.686 -0.787 -11.036 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.486 -0.667 -12.800 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.336 -3.575 -13.385 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.910 -2.801 -14.117 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.732 -4.328 -13.221 1.00 0.00 H new ATOM 552 N PHE A 38 -5.835 -0.268 -10.695 1.00 0.00 N ATOM 553 CA PHE A 38 -5.601 0.625 -9.566 1.00 0.00 C ATOM 554 C PHE A 38 -6.268 1.978 -9.794 1.00 0.00 C ATOM 555 O PHE A 38 -6.422 2.422 -10.932 1.00 0.00 O ATOM 556 CB PHE A 38 -4.100 0.815 -9.341 1.00 0.00 C ATOM 557 CG PHE A 38 -3.463 -0.302 -8.564 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.482 -0.298 -7.179 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.847 -1.356 -9.219 1.00 0.00 C ATOM 560 CE1 PHE A 38 -2.896 -1.324 -6.462 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.261 -2.386 -8.507 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.286 -2.370 -7.127 1.00 0.00 C ATOM 0 H PHE A 38 -5.579 0.123 -11.602 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.040 0.169 -8.678 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.604 0.903 -10.308 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.936 1.754 -8.812 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.960 0.516 -6.654 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.824 -1.373 -10.299 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.915 -1.308 -5.382 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.784 -3.202 -9.030 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.830 -3.174 -6.568 1.00 0.00 H new ATOM 572 N HIS A 39 -6.663 2.628 -8.704 1.00 0.00 N ATOM 573 CA HIS A 39 -7.314 3.931 -8.785 1.00 0.00 C ATOM 574 C HIS A 39 -6.280 5.052 -8.845 1.00 0.00 C ATOM 575 O HIS A 39 -5.387 5.130 -8.002 1.00 0.00 O ATOM 576 CB HIS A 39 -8.239 4.138 -7.585 1.00 0.00 C ATOM 577 CG HIS A 39 -9.643 3.676 -7.825 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.466 3.216 -6.819 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.370 3.606 -8.965 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.638 2.882 -7.329 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.606 3.110 -8.630 1.00 0.00 N ATOM 0 H HIS A 39 -6.544 2.274 -7.755 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.906 3.958 -9.700 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.831 3.605 -6.726 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.253 5.197 -7.326 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.210 3.145 -5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.039 3.888 -9.954 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.479 2.489 -6.777 1.00 0.00 H new ATOM 589 N ILE A 40 -6.409 5.915 -9.847 1.00 0.00 N ATOM 590 CA ILE A 40 -5.486 7.031 -10.016 1.00 0.00 C ATOM 591 C ILE A 40 -5.197 7.712 -8.682 1.00 0.00 C ATOM 592 O ILE A 40 -4.177 8.383 -8.525 1.00 0.00 O ATOM 593 CB ILE A 40 -6.040 8.075 -11.003 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.913 7.567 -12.441 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.311 9.400 -10.837 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.131 6.811 -12.924 1.00 0.00 C ATOM 0 H ILE A 40 -7.143 5.863 -10.554 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.561 6.618 -10.418 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.096 8.234 -10.786 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.735 8.415 -13.103 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.040 6.918 -12.513 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.714 10.128 -11.542 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.448 9.766 -9.819 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.248 9.257 -11.031 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.971 6.481 -13.950 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.298 5.943 -12.285 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.003 7.463 -12.885 1.00 0.00 H new ATOM 608 N SER A 41 -6.100 7.532 -7.724 1.00 0.00 N ATOM 609 CA SER A 41 -5.944 8.131 -6.404 1.00 0.00 C ATOM 610 C SER A 41 -5.329 7.135 -5.425 1.00 0.00 C ATOM 611 O SER A 41 -4.321 7.422 -4.779 1.00 0.00 O ATOM 612 CB SER A 41 -7.296 8.614 -5.876 1.00 0.00 C ATOM 613 OG SER A 41 -7.790 9.692 -6.650 1.00 0.00 O ATOM 0 H SER A 41 -6.948 6.976 -7.837 1.00 0.00 H new ATOM 0 HA SER A 41 -5.273 8.985 -6.497 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.011 7.792 -5.893 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.194 8.925 -4.836 1.00 0.00 H new ATOM 0 HG SER A 41 -8.656 9.981 -6.293 1.00 0.00 H new ATOM 619 N CYS A 42 -5.944 5.961 -5.321 1.00 0.00 N ATOM 620 CA CYS A 42 -5.460 4.921 -4.421 1.00 0.00 C ATOM 621 C CYS A 42 -3.971 4.666 -4.636 1.00 0.00 C ATOM 622 O CYS A 42 -3.221 4.465 -3.681 1.00 0.00 O ATOM 623 CB CYS A 42 -6.247 3.626 -4.635 1.00 0.00 C ATOM 624 SG CYS A 42 -8.003 3.737 -4.165 1.00 0.00 S ATOM 0 H CYS A 42 -6.779 5.706 -5.849 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.608 5.263 -3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.180 3.342 -5.685 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.777 2.829 -4.059 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.649 2.722 -4.657 1.00 0.00 H new ATOM 629 N PHE A 43 -3.551 4.675 -5.897 1.00 0.00 N ATOM 630 CA PHE A 43 -2.152 4.445 -6.238 1.00 0.00 C ATOM 631 C PHE A 43 -1.234 5.317 -5.387 1.00 0.00 C ATOM 632 O PHE A 43 -0.951 6.464 -5.735 1.00 0.00 O ATOM 633 CB PHE A 43 -1.913 4.729 -7.722 1.00 0.00 C ATOM 634 CG PHE A 43 -0.815 3.899 -8.322 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.807 2.521 -8.170 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.210 4.495 -9.039 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.202 1.755 -8.721 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.222 3.734 -9.593 1.00 0.00 C ATOM 639 CZ PHE A 43 1.218 2.362 -9.434 1.00 0.00 C ATOM 0 H PHE A 43 -4.159 4.839 -6.699 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.922 3.399 -6.034 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.837 4.547 -8.272 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.670 5.784 -7.847 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.599 2.041 -7.614 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.218 5.567 -9.167 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.197 0.682 -8.595 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.015 4.212 -10.150 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.007 1.765 -9.866 1.00 0.00 H new ATOM 649 N ARG A 44 -0.771 4.765 -4.270 1.00 0.00 N ATOM 650 CA ARG A 44 0.113 5.493 -3.368 1.00 0.00 C ATOM 651 C ARG A 44 0.955 4.529 -2.537 1.00 0.00 C ATOM 652 O ARG A 44 0.502 3.440 -2.182 1.00 0.00 O ATOM 653 CB ARG A 44 -0.700 6.403 -2.445 1.00 0.00 C ATOM 654 CG ARG A 44 -1.728 7.250 -3.176 1.00 0.00 C ATOM 655 CD ARG A 44 -2.363 8.277 -2.252 1.00 0.00 C ATOM 656 NE ARG A 44 -3.055 9.328 -2.994 1.00 0.00 N ATOM 657 CZ ARG A 44 -3.308 10.533 -2.497 1.00 0.00 C ATOM 658 NH1 ARG A 44 -2.927 10.839 -1.265 1.00 0.00 N ATOM 659 NH2 ARG A 44 -3.941 11.436 -3.235 1.00 0.00 N ATOM 0 H ARG A 44 -0.993 3.816 -3.968 1.00 0.00 H new ATOM 0 HA ARG A 44 0.782 6.106 -3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.209 5.790 -1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.019 7.060 -1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.252 7.759 -4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.502 6.606 -3.592 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.068 7.779 -1.587 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.593 8.724 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.360 9.125 -3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.438 10.148 -0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.123 11.765 -0.886 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.233 11.205 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.135 12.362 -2.853 1.00 0.00 H new ATOM 673 N CYS A 45 2.182 4.936 -2.230 1.00 0.00 N ATOM 674 CA CYS A 45 3.088 4.109 -1.442 1.00 0.00 C ATOM 675 C CYS A 45 2.409 3.623 -0.165 1.00 0.00 C ATOM 676 O CYS A 45 1.715 4.384 0.510 1.00 0.00 O ATOM 677 CB CYS A 45 4.354 4.894 -1.092 1.00 0.00 C ATOM 678 SG CYS A 45 5.479 4.022 0.045 1.00 0.00 S ATOM 0 H CYS A 45 2.572 5.834 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 45 3.361 3.240 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.891 5.125 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.067 5.845 -0.643 1.00 0.00 H new ATOM 0 HG CYS A 45 5.136 2.770 0.120 1.00 0.00 H new ATOM 683 N SER A 46 2.613 2.350 0.160 1.00 0.00 N ATOM 684 CA SER A 46 2.018 1.761 1.354 1.00 0.00 C ATOM 685 C SER A 46 2.843 2.094 2.593 1.00 0.00 C ATOM 686 O SER A 46 2.766 1.402 3.608 1.00 0.00 O ATOM 687 CB SER A 46 1.904 0.243 1.196 1.00 0.00 C ATOM 688 OG SER A 46 3.096 -0.403 1.609 1.00 0.00 O ATOM 0 H SER A 46 3.186 1.707 -0.387 1.00 0.00 H new ATOM 0 HA SER A 46 1.021 2.183 1.479 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.064 -0.125 1.785 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.695 -0.003 0.155 1.00 0.00 H new ATOM 0 HG SER A 46 3.721 -0.449 0.856 1.00 0.00 H new ATOM 694 N TYR A 47 3.631 3.159 2.502 1.00 0.00 N ATOM 695 CA TYR A 47 4.473 3.585 3.614 1.00 0.00 C ATOM 696 C TYR A 47 4.204 5.042 3.975 1.00 0.00 C ATOM 697 O TYR A 47 3.882 5.363 5.119 1.00 0.00 O ATOM 698 CB TYR A 47 5.950 3.398 3.264 1.00 0.00 C ATOM 699 CG TYR A 47 6.861 3.383 4.470 1.00 0.00 C ATOM 700 CD1 TYR A 47 7.019 4.515 5.261 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.566 2.237 4.819 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.851 4.505 6.364 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.399 2.218 5.921 1.00 0.00 C ATOM 704 CZ TYR A 47 8.538 3.355 6.690 1.00 0.00 C ATOM 705 OH TYR A 47 9.368 3.341 7.787 1.00 0.00 O ATOM 0 H TYR A 47 3.705 3.744 1.669 1.00 0.00 H new ATOM 0 HA TYR A 47 4.230 2.966 4.478 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.069 2.463 2.717 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.260 4.200 2.595 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.482 5.418 5.009 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.461 1.346 4.218 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.963 5.394 6.968 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.938 1.318 6.179 1.00 0.00 H new ATOM 0 HH TYR A 47 9.775 2.454 7.878 1.00 0.00 H new ATOM 715 N CYS A 48 4.338 5.923 2.989 1.00 0.00 N ATOM 716 CA CYS A 48 4.110 7.348 3.199 1.00 0.00 C ATOM 717 C CYS A 48 2.735 7.761 2.681 1.00 0.00 C ATOM 718 O CYS A 48 2.197 8.794 3.075 1.00 0.00 O ATOM 719 CB CYS A 48 5.197 8.168 2.501 1.00 0.00 C ATOM 720 SG CYS A 48 5.620 7.574 0.832 1.00 0.00 S ATOM 0 H CYS A 48 4.604 5.675 2.036 1.00 0.00 H new ATOM 0 HA CYS A 48 4.149 7.543 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.868 9.205 2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.096 8.159 3.117 1.00 0.00 H new ATOM 0 HG CYS A 48 5.685 6.276 0.837 1.00 0.00 H new ATOM 725 N ASN A 49 2.173 6.945 1.795 1.00 0.00 N ATOM 726 CA ASN A 49 0.861 7.225 1.223 1.00 0.00 C ATOM 727 C ASN A 49 0.910 8.459 0.328 1.00 0.00 C ATOM 728 O ASN A 49 0.078 9.357 0.445 1.00 0.00 O ATOM 729 CB ASN A 49 -0.171 7.428 2.334 1.00 0.00 C ATOM 730 CG ASN A 49 -1.585 7.535 1.798 1.00 0.00 C ATOM 731 OD1 ASN A 49 -2.255 8.551 1.981 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.046 6.482 1.132 1.00 0.00 N ATOM 0 H ASN A 49 2.605 6.085 1.458 1.00 0.00 H new ATOM 0 HA ASN A 49 0.567 6.369 0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -0.114 6.596 3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 49 0.073 8.332 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.991 6.495 0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -1.455 5.661 1.004 1.00 0.00 H new ATOM 739 N ASN A 50 1.893 8.496 -0.567 1.00 0.00 N ATOM 740 CA ASN A 50 2.051 9.620 -1.483 1.00 0.00 C ATOM 741 C ASN A 50 1.687 9.216 -2.908 1.00 0.00 C ATOM 742 O ASN A 50 1.994 8.108 -3.349 1.00 0.00 O ATOM 743 CB ASN A 50 3.489 10.141 -1.440 1.00 0.00 C ATOM 744 CG ASN A 50 4.464 9.203 -2.125 1.00 0.00 C ATOM 745 OD1 ASN A 50 4.200 8.008 -2.264 1.00 0.00 O ATOM 746 ND2 ASN A 50 5.598 9.742 -2.558 1.00 0.00 N ATOM 0 H ASN A 50 2.591 7.761 -0.677 1.00 0.00 H new ATOM 0 HA ASN A 50 1.374 10.413 -1.165 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.533 11.119 -1.919 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.791 10.280 -0.402 1.00 0.00 H new ATOM 0 HD21 ASN A 50 6.292 9.161 -3.027 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.775 10.737 -2.421 1.00 0.00 H new ATOM 753 N LYS A 51 1.030 10.122 -3.624 1.00 0.00 N ATOM 754 CA LYS A 51 0.624 9.863 -5.001 1.00 0.00 C ATOM 755 C LYS A 51 1.828 9.495 -5.862 1.00 0.00 C ATOM 756 O LYS A 51 2.875 10.139 -5.791 1.00 0.00 O ATOM 757 CB LYS A 51 -0.080 11.089 -5.586 1.00 0.00 C ATOM 758 CG LYS A 51 -1.587 11.072 -5.399 1.00 0.00 C ATOM 759 CD LYS A 51 -2.299 11.773 -6.543 1.00 0.00 C ATOM 760 CE LYS A 51 -2.280 10.932 -7.810 1.00 0.00 C ATOM 761 NZ LYS A 51 -2.316 11.776 -9.037 1.00 0.00 N ATOM 0 H LYS A 51 0.767 11.043 -3.273 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.069 9.022 -4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.325 11.987 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.145 11.153 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.934 10.041 -5.330 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.843 11.558 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.330 11.981 -6.258 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.822 12.734 -6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.383 10.313 -7.821 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.135 10.255 -7.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.302 11.165 -9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.184 12.348 -9.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.487 12.404 -9.051 1.00 0.00 H new ATOM 775 N LEU A 52 1.672 8.457 -6.676 1.00 0.00 N ATOM 776 CA LEU A 52 2.746 8.004 -7.554 1.00 0.00 C ATOM 777 C LEU A 52 2.266 7.911 -8.999 1.00 0.00 C ATOM 778 O LEU A 52 1.082 8.094 -9.283 1.00 0.00 O ATOM 779 CB LEU A 52 3.271 6.644 -7.090 1.00 0.00 C ATOM 780 CG LEU A 52 3.584 6.519 -5.599 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.742 5.057 -5.208 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.839 7.305 -5.249 1.00 0.00 C ATOM 0 H LEU A 52 0.812 7.913 -6.747 1.00 0.00 H new ATOM 0 HA LEU A 52 3.554 8.734 -7.506 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.534 5.884 -7.351 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.177 6.416 -7.651 1.00 0.00 H new ATOM 0 HG LEU A 52 2.749 6.937 -5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.965 4.987 -4.143 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.817 4.521 -5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.558 4.614 -5.779 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.046 7.204 -4.184 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.682 6.918 -5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.689 8.357 -5.492 1.00 0.00 H new ATOM 794 N SER A 53 3.193 7.625 -9.907 1.00 0.00 N ATOM 795 CA SER A 53 2.865 7.509 -11.323 1.00 0.00 C ATOM 796 C SER A 53 3.353 6.178 -11.887 1.00 0.00 C ATOM 797 O SER A 53 3.919 5.355 -11.166 1.00 0.00 O ATOM 798 CB SER A 53 3.485 8.667 -12.108 1.00 0.00 C ATOM 799 OG SER A 53 4.875 8.769 -11.853 1.00 0.00 O ATOM 0 H SER A 53 4.177 7.469 -9.688 1.00 0.00 H new ATOM 0 HA SER A 53 1.780 7.550 -11.424 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.318 8.518 -13.175 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.993 9.600 -11.835 1.00 0.00 H new ATOM 0 HG SER A 53 5.248 9.515 -12.367 1.00 0.00 H new ATOM 805 N LEU A 54 3.130 5.973 -13.181 1.00 0.00 N ATOM 806 CA LEU A 54 3.547 4.742 -13.843 1.00 0.00 C ATOM 807 C LEU A 54 5.034 4.782 -14.180 1.00 0.00 C ATOM 808 O LEU A 54 5.445 4.379 -15.268 1.00 0.00 O ATOM 809 CB LEU A 54 2.729 4.524 -15.117 1.00 0.00 C ATOM 810 CG LEU A 54 1.263 4.139 -14.916 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.516 4.171 -16.240 1.00 0.00 C ATOM 812 CD2 LEU A 54 1.156 2.763 -14.274 1.00 0.00 C ATOM 0 H LEU A 54 2.663 6.643 -13.792 1.00 0.00 H new ATOM 0 HA LEU A 54 3.371 3.912 -13.159 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.766 5.438 -15.709 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.211 3.743 -15.705 1.00 0.00 H new ATOM 0 HG LEU A 54 0.805 4.867 -14.246 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.526 3.894 -16.077 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.563 5.176 -16.660 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.974 3.466 -16.934 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.106 2.505 -14.138 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.631 2.023 -14.918 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.655 2.774 -13.305 1.00 0.00 H new ATOM 824 N GLY A 55 5.836 5.269 -13.239 1.00 0.00 N ATOM 825 CA GLY A 55 7.269 5.350 -13.455 1.00 0.00 C ATOM 826 C GLY A 55 8.052 5.354 -12.156 1.00 0.00 C ATOM 827 O GLY A 55 9.166 4.833 -12.092 1.00 0.00 O ATOM 0 H GLY A 55 5.519 5.609 -12.331 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.589 4.506 -14.066 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.498 6.256 -14.017 1.00 0.00 H new ATOM 831 N THR A 56 7.469 5.946 -11.118 1.00 0.00 N ATOM 832 CA THR A 56 8.120 6.018 -9.816 1.00 0.00 C ATOM 833 C THR A 56 7.606 4.928 -8.883 1.00 0.00 C ATOM 834 O THR A 56 8.235 4.616 -7.871 1.00 0.00 O ATOM 835 CB THR A 56 7.899 7.391 -9.153 1.00 0.00 C ATOM 836 OG1 THR A 56 8.502 7.411 -7.854 1.00 0.00 O ATOM 837 CG2 THR A 56 6.415 7.702 -9.034 1.00 0.00 C ATOM 0 H THR A 56 6.548 6.382 -11.154 1.00 0.00 H new ATOM 0 HA THR A 56 9.187 5.872 -9.988 1.00 0.00 H new ATOM 0 HB THR A 56 8.364 8.152 -9.780 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.544 6.499 -7.499 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.284 8.676 -8.563 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.965 7.716 -10.027 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.931 6.937 -8.427 1.00 0.00 H new ATOM 845 N TYR A 57 6.461 4.351 -9.229 1.00 0.00 N ATOM 846 CA TYR A 57 5.862 3.295 -8.421 1.00 0.00 C ATOM 847 C TYR A 57 6.710 2.028 -8.464 1.00 0.00 C ATOM 848 O TYR A 57 7.389 1.756 -9.453 1.00 0.00 O ATOM 849 CB TYR A 57 4.445 2.991 -8.910 1.00 0.00 C ATOM 850 CG TYR A 57 4.394 1.957 -10.012 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.572 2.319 -11.341 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.169 0.616 -9.723 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.525 1.377 -12.351 1.00 0.00 C ATOM 854 CE2 TYR A 57 4.122 -0.333 -10.725 1.00 0.00 C ATOM 855 CZ TYR A 57 4.300 0.053 -12.038 1.00 0.00 C ATOM 856 OH TYR A 57 4.254 -0.889 -13.040 1.00 0.00 O ATOM 0 H TYR A 57 5.929 4.597 -10.064 1.00 0.00 H new ATOM 0 HA TYR A 57 5.816 3.644 -7.389 1.00 0.00 H new ATOM 0 HB2 TYR A 57 3.846 2.643 -8.068 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.987 3.913 -9.267 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.750 3.355 -11.589 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.028 0.311 -8.697 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.664 1.676 -13.379 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.947 -1.371 -10.483 1.00 0.00 H new ATOM 0 HH TYR A 57 4.088 -1.773 -12.651 1.00 0.00 H new ATOM 866 N ALA A 58 6.664 1.256 -7.384 1.00 0.00 N ATOM 867 CA ALA A 58 7.425 0.015 -7.298 1.00 0.00 C ATOM 868 C ALA A 58 6.700 -1.015 -6.438 1.00 0.00 C ATOM 869 O ALA A 58 6.589 -0.855 -5.223 1.00 0.00 O ATOM 870 CB ALA A 58 8.815 0.287 -6.742 1.00 0.00 C ATOM 0 H ALA A 58 6.108 1.468 -6.556 1.00 0.00 H new ATOM 0 HA ALA A 58 7.522 -0.394 -8.304 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.373 -0.648 -6.683 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.340 0.982 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.730 0.722 -5.746 1.00 0.00 H new ATOM 876 N SER A 59 6.209 -2.072 -7.077 1.00 0.00 N ATOM 877 CA SER A 59 5.491 -3.126 -6.371 1.00 0.00 C ATOM 878 C SER A 59 6.404 -4.317 -6.099 1.00 0.00 C ATOM 879 O SER A 59 7.328 -4.594 -6.865 1.00 0.00 O ATOM 880 CB SER A 59 4.275 -3.576 -7.183 1.00 0.00 C ATOM 881 OG SER A 59 4.669 -4.134 -8.424 1.00 0.00 O ATOM 0 H SER A 59 6.295 -2.221 -8.082 1.00 0.00 H new ATOM 0 HA SER A 59 5.153 -2.724 -5.416 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.706 -4.311 -6.614 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.615 -2.726 -7.356 1.00 0.00 H new ATOM 0 HG SER A 59 4.557 -3.467 -9.133 1.00 0.00 H new ATOM 887 N LEU A 60 6.140 -5.019 -5.002 1.00 0.00 N ATOM 888 CA LEU A 60 6.937 -6.182 -4.627 1.00 0.00 C ATOM 889 C LEU A 60 6.046 -7.391 -4.362 1.00 0.00 C ATOM 890 O LEU A 60 5.982 -8.318 -5.170 1.00 0.00 O ATOM 891 CB LEU A 60 7.776 -5.870 -3.387 1.00 0.00 C ATOM 892 CG LEU A 60 8.781 -6.945 -2.969 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.840 -7.132 -4.044 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.427 -6.583 -1.639 1.00 0.00 C ATOM 0 H LEU A 60 5.380 -4.803 -4.357 1.00 0.00 H new ATOM 0 HA LEU A 60 7.601 -6.420 -5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.320 -4.942 -3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.100 -5.688 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 60 8.246 -7.887 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.546 -7.900 -3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.363 -7.437 -4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.371 -6.193 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.139 -7.359 -1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.948 -5.630 -1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.658 -6.500 -0.871 1.00 0.00 H new ATOM 906 N HIS A 61 5.357 -7.374 -3.225 1.00 0.00 N ATOM 907 CA HIS A 61 4.466 -8.468 -2.854 1.00 0.00 C ATOM 908 C HIS A 61 3.006 -8.059 -3.020 1.00 0.00 C ATOM 909 O HIS A 61 2.156 -8.410 -2.202 1.00 0.00 O ATOM 910 CB HIS A 61 4.727 -8.898 -1.410 1.00 0.00 C ATOM 911 CG HIS A 61 6.140 -9.325 -1.158 1.00 0.00 C ATOM 912 ND1 HIS A 61 6.840 -8.977 -0.022 1.00 0.00 N ATOM 913 CD2 HIS A 61 6.983 -10.078 -1.902 1.00 0.00 C ATOM 914 CE1 HIS A 61 8.054 -9.496 -0.080 1.00 0.00 C ATOM 915 NE2 HIS A 61 8.166 -10.169 -1.210 1.00 0.00 N ATOM 0 H HIS A 61 5.399 -6.615 -2.545 1.00 0.00 H new ATOM 0 HA HIS A 61 4.667 -9.309 -3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.482 -8.071 -0.743 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.057 -9.720 -1.158 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.766 -10.524 -2.861 1.00 0.00 H new ATOM 0 HE1 HIS A 61 8.824 -9.388 0.670 1.00 0.00 H new ATOM 0 HE2 HIS A 61 8.996 -10.675 -1.519 1.00 0.00 H new ATOM 924 N GLY A 62 2.722 -7.315 -4.085 1.00 0.00 N ATOM 925 CA GLY A 62 1.364 -6.871 -4.338 1.00 0.00 C ATOM 926 C GLY A 62 1.128 -5.442 -3.889 1.00 0.00 C ATOM 927 O GLY A 62 0.268 -4.748 -4.432 1.00 0.00 O ATOM 0 H GLY A 62 3.408 -7.012 -4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.151 -6.954 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.667 -7.531 -3.821 1.00 0.00 H new ATOM 931 N ARG A 63 1.891 -5.003 -2.894 1.00 0.00 N ATOM 932 CA ARG A 63 1.759 -3.649 -2.371 1.00 0.00 C ATOM 933 C ARG A 63 2.642 -2.677 -3.148 1.00 0.00 C ATOM 934 O ARG A 63 3.672 -3.064 -3.700 1.00 0.00 O ATOM 935 CB ARG A 63 2.128 -3.615 -0.886 1.00 0.00 C ATOM 936 CG ARG A 63 0.985 -4.011 0.034 1.00 0.00 C ATOM 937 CD ARG A 63 0.047 -2.842 0.293 1.00 0.00 C ATOM 938 NE ARG A 63 -0.870 -3.110 1.397 1.00 0.00 N ATOM 939 CZ ARG A 63 -2.015 -2.461 1.575 1.00 0.00 C ATOM 940 NH1 ARG A 63 -2.382 -1.511 0.725 1.00 0.00 N ATOM 941 NH2 ARG A 63 -2.797 -2.762 2.604 1.00 0.00 N ATOM 0 H ARG A 63 2.607 -5.565 -2.434 1.00 0.00 H new ATOM 0 HA ARG A 63 0.720 -3.341 -2.488 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.970 -4.285 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.461 -2.610 -0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.427 -4.835 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.387 -4.373 0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.632 -1.950 0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.525 -2.630 -0.610 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.617 -3.835 2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.784 -1.277 -0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -3.262 -1.014 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.519 -3.493 3.259 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.676 -2.263 2.740 1.00 0.00 H new ATOM 955 N ILE A 64 2.231 -1.414 -3.186 1.00 0.00 N ATOM 956 CA ILE A 64 2.985 -0.387 -3.894 1.00 0.00 C ATOM 957 C ILE A 64 3.930 0.351 -2.951 1.00 0.00 C ATOM 958 O ILE A 64 3.712 0.386 -1.740 1.00 0.00 O ATOM 959 CB ILE A 64 2.050 0.634 -4.568 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.781 -0.057 -5.070 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.767 1.335 -5.713 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.030 -1.027 -6.204 1.00 0.00 C ATOM 0 H ILE A 64 1.380 -1.077 -2.735 1.00 0.00 H new ATOM 0 HA ILE A 64 3.567 -0.897 -4.662 1.00 0.00 H new ATOM 0 HB ILE A 64 1.765 1.384 -3.831 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.316 -0.591 -4.241 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.071 0.701 -5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.093 2.053 -6.179 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.643 1.857 -5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.079 0.598 -6.453 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.087 -1.480 -6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.467 -0.495 -7.049 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.716 -1.806 -5.872 1.00 0.00 H new ATOM 974 N TYR A 65 4.979 0.939 -3.515 1.00 0.00 N ATOM 975 CA TYR A 65 5.958 1.676 -2.725 1.00 0.00 C ATOM 976 C TYR A 65 6.671 2.721 -3.578 1.00 0.00 C ATOM 977 O TYR A 65 6.917 2.508 -4.765 1.00 0.00 O ATOM 978 CB TYR A 65 6.980 0.715 -2.115 1.00 0.00 C ATOM 979 CG TYR A 65 6.445 -0.073 -0.941 1.00 0.00 C ATOM 980 CD1 TYR A 65 5.796 -1.286 -1.131 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.590 0.396 0.359 1.00 0.00 C ATOM 982 CE1 TYR A 65 5.305 -2.009 -0.061 1.00 0.00 C ATOM 983 CE2 TYR A 65 6.104 -0.320 1.435 1.00 0.00 C ATOM 984 CZ TYR A 65 5.462 -1.522 1.220 1.00 0.00 C ATOM 985 OH TYR A 65 4.976 -2.239 2.289 1.00 0.00 O ATOM 0 H TYR A 65 5.173 0.920 -4.516 1.00 0.00 H new ATOM 0 HA TYR A 65 5.428 2.189 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.317 0.021 -2.884 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.853 1.283 -1.793 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.673 -1.671 -2.133 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.092 1.337 0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.801 -2.950 -0.227 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.226 0.059 2.439 1.00 0.00 H new ATOM 0 HH TYR A 65 4.086 -1.906 2.529 1.00 0.00 H new ATOM 995 N CYS A 66 7.000 3.852 -2.963 1.00 0.00 N ATOM 996 CA CYS A 66 7.685 4.932 -3.662 1.00 0.00 C ATOM 997 C CYS A 66 9.173 4.627 -3.809 1.00 0.00 C ATOM 998 O CYS A 66 9.771 3.970 -2.957 1.00 0.00 O ATOM 999 CB CYS A 66 7.495 6.253 -2.915 1.00 0.00 C ATOM 1000 SG CYS A 66 8.306 6.309 -1.285 1.00 0.00 S ATOM 0 H CYS A 66 6.803 4.044 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 66 7.250 5.020 -4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.883 7.065 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.428 6.434 -2.784 1.00 0.00 H new ATOM 0 HG CYS A 66 7.465 6.750 -0.397 1.00 0.00 H new ATOM 1005 N LYS A 67 9.766 5.111 -4.896 1.00 0.00 N ATOM 1006 CA LYS A 67 11.184 4.893 -5.155 1.00 0.00 C ATOM 1007 C LYS A 67 12.002 5.052 -3.877 1.00 0.00 C ATOM 1008 O LYS A 67 12.830 4.209 -3.533 1.00 0.00 O ATOM 1009 CB LYS A 67 11.686 5.872 -6.219 1.00 0.00 C ATOM 1010 CG LYS A 67 11.377 5.435 -7.641 1.00 0.00 C ATOM 1011 CD LYS A 67 12.185 4.211 -8.037 1.00 0.00 C ATOM 1012 CE LYS A 67 11.422 3.332 -9.016 1.00 0.00 C ATOM 1013 NZ LYS A 67 12.118 2.038 -9.258 1.00 0.00 N ATOM 0 H LYS A 67 9.286 5.657 -5.612 1.00 0.00 H new ATOM 0 HA LYS A 67 11.308 3.874 -5.520 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.237 6.849 -6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.764 5.992 -6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.313 5.215 -7.732 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.593 6.253 -8.329 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.127 4.525 -8.487 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.434 3.634 -7.146 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.422 3.139 -8.628 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.301 3.861 -9.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.567 1.468 -9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 13.063 2.220 -9.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.211 1.521 -8.361 1.00 0.00 H new ATOM 1027 N PRO A 68 11.765 6.158 -3.156 1.00 0.00 N ATOM 1028 CA PRO A 68 12.468 6.452 -1.904 1.00 0.00 C ATOM 1029 C PRO A 68 12.493 5.256 -0.958 1.00 0.00 C ATOM 1030 O PRO A 68 13.552 4.691 -0.683 1.00 0.00 O ATOM 1031 CB PRO A 68 11.651 7.596 -1.298 1.00 0.00 C ATOM 1032 CG PRO A 68 11.007 8.261 -2.466 1.00 0.00 C ATOM 1033 CD PRO A 68 10.792 7.206 -3.507 1.00 0.00 C ATOM 0 HA PRO A 68 13.515 6.701 -2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 68 10.907 7.222 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.288 8.290 -0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.060 8.716 -2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.640 9.060 -2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.771 6.826 -3.486 1.00 0.00 H new ATOM 0 HD3 PRO A 68 10.967 7.594 -4.511 1.00 0.00 H new ATOM 1041 N HIS A 69 11.320 4.875 -0.463 1.00 0.00 N ATOM 1042 CA HIS A 69 11.208 3.744 0.452 1.00 0.00 C ATOM 1043 C HIS A 69 11.653 2.451 -0.224 1.00 0.00 C ATOM 1044 O HIS A 69 12.402 1.663 0.353 1.00 0.00 O ATOM 1045 CB HIS A 69 9.769 3.604 0.949 1.00 0.00 C ATOM 1046 CG HIS A 69 9.418 4.559 2.048 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.231 5.259 2.087 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.107 4.927 3.154 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.205 6.018 3.168 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.332 5.835 3.833 1.00 0.00 N ATOM 0 H HIS A 69 10.434 5.332 -0.680 1.00 0.00 H new ATOM 0 HA HIS A 69 11.862 3.931 1.303 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.088 3.760 0.112 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.613 2.584 1.301 1.00 0.00 H new ATOM 0 HD1 HIS A 69 7.489 5.200 1.390 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.084 4.573 3.448 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.400 6.676 3.459 1.00 0.00 H new ATOM 1058 N PHE A 70 11.187 2.240 -1.451 1.00 0.00 N ATOM 1059 CA PHE A 70 11.536 1.042 -2.205 1.00 0.00 C ATOM 1060 C PHE A 70 13.040 0.789 -2.159 1.00 0.00 C ATOM 1061 O PHE A 70 13.492 -0.241 -1.659 1.00 0.00 O ATOM 1062 CB PHE A 70 11.075 1.176 -3.658 1.00 0.00 C ATOM 1063 CG PHE A 70 11.542 0.055 -4.541 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.801 0.090 -5.120 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.723 -1.034 -4.793 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.234 -0.941 -5.933 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.152 -2.068 -5.605 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.408 -2.020 -6.177 1.00 0.00 C ATOM 0 H PHE A 70 10.567 2.883 -1.944 1.00 0.00 H new ATOM 0 HA PHE A 70 11.028 0.194 -1.746 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.986 1.218 -3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.440 2.121 -4.061 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.451 0.932 -4.934 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.739 -1.076 -4.350 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.218 -0.902 -6.377 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.505 -2.912 -5.792 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.743 -2.825 -6.814 1.00 0.00 H new ATOM 1078 N ASN A 71 13.810 1.736 -2.685 1.00 0.00 N ATOM 1079 CA ASN A 71 15.263 1.615 -2.705 1.00 0.00 C ATOM 1080 C ASN A 71 15.809 1.372 -1.300 1.00 0.00 C ATOM 1081 O ASN A 71 16.957 0.965 -1.133 1.00 0.00 O ATOM 1082 CB ASN A 71 15.892 2.879 -3.296 1.00 0.00 C ATOM 1083 CG ASN A 71 15.697 2.973 -4.797 1.00 0.00 C ATOM 1084 OD1 ASN A 71 15.643 1.959 -5.492 1.00 0.00 O ATOM 1085 ND2 ASN A 71 15.589 4.196 -5.304 1.00 0.00 N ATOM 0 H ASN A 71 13.452 2.595 -3.103 1.00 0.00 H new ATOM 0 HA ASN A 71 15.523 0.760 -3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.454 3.756 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 71 16.958 2.891 -3.069 1.00 0.00 H new ATOM 0 HD21 ASN A 71 15.455 4.322 -6.307 1.00 0.00 H new ATOM 0 HD22 ASN A 71 15.640 5.009 -4.690 1.00 0.00 H new ATOM 1092 N GLN A 72 14.975 1.625 -0.296 1.00 0.00 N ATOM 1093 CA GLN A 72 15.374 1.434 1.093 1.00 0.00 C ATOM 1094 C GLN A 72 15.007 0.035 1.577 1.00 0.00 C ATOM 1095 O GLN A 72 15.882 -0.791 1.841 1.00 0.00 O ATOM 1096 CB GLN A 72 14.712 2.485 1.985 1.00 0.00 C ATOM 1097 CG GLN A 72 14.967 2.272 3.469 1.00 0.00 C ATOM 1098 CD GLN A 72 14.697 3.516 4.292 1.00 0.00 C ATOM 1099 OE1 GLN A 72 14.715 4.633 3.774 1.00 0.00 O ATOM 1100 NE2 GLN A 72 14.444 3.329 5.582 1.00 0.00 N ATOM 0 H GLN A 72 14.020 1.962 -0.419 1.00 0.00 H new ATOM 0 HA GLN A 72 16.456 1.547 1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.076 3.472 1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.637 2.477 1.805 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.337 1.459 3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 72 16.002 1.962 3.615 1.00 0.00 H new ATOM 0 HE21 GLN A 72 14.439 2.385 5.969 1.00 0.00 H new ATOM 0 HE22 GLN A 72 14.254 4.129 6.186 1.00 0.00 H new ATOM 1109 N LEU A 73 13.709 -0.224 1.692 1.00 0.00 N ATOM 1110 CA LEU A 73 13.226 -1.524 2.145 1.00 0.00 C ATOM 1111 C LEU A 73 13.730 -2.640 1.235 1.00 0.00 C ATOM 1112 O LEU A 73 13.912 -3.777 1.671 1.00 0.00 O ATOM 1113 CB LEU A 73 11.697 -1.535 2.186 1.00 0.00 C ATOM 1114 CG LEU A 73 11.036 -0.346 2.884 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.554 -0.287 2.547 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.240 -0.430 4.389 1.00 0.00 C ATOM 0 H LEU A 73 12.973 0.448 1.478 1.00 0.00 H new ATOM 0 HA LEU A 73 13.612 -1.698 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.326 -1.582 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.373 -2.449 2.684 1.00 0.00 H new ATOM 0 HG LEU A 73 11.506 0.569 2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.100 0.565 3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.430 -0.178 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.069 -1.206 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.763 0.424 4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.797 -1.352 4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.307 -0.423 4.613 1.00 0.00 H new ATOM 1128 N PHE A 74 13.955 -2.307 -0.032 1.00 0.00 N ATOM 1129 CA PHE A 74 14.439 -3.280 -1.004 1.00 0.00 C ATOM 1130 C PHE A 74 15.964 -3.334 -1.006 1.00 0.00 C ATOM 1131 O PHE A 74 16.562 -4.324 -0.582 1.00 0.00 O ATOM 1132 CB PHE A 74 13.928 -2.932 -2.404 1.00 0.00 C ATOM 1133 CG PHE A 74 12.433 -2.997 -2.530 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.620 -2.290 -1.660 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.841 -3.767 -3.518 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.243 -2.347 -1.773 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.465 -3.828 -3.637 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.666 -3.119 -2.762 1.00 0.00 C ATOM 0 H PHE A 74 13.810 -1.371 -0.409 1.00 0.00 H new ATOM 0 HA PHE A 74 14.058 -4.261 -0.719 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.263 -1.928 -2.665 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.375 -3.615 -3.126 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.067 -1.687 -0.884 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.461 -4.326 -4.203 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.620 -1.789 -1.089 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.016 -4.429 -4.413 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.591 -3.168 -2.851 1.00 0.00 H new