USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot 138:sc= 0.885 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0953 K(o=-6,f=-10) USER MOD Set 1.3: A 54 CYS SG : rot 157:sc= -2.08! USER MOD Set 1.4: A 57 CYS SG : rot -39:sc= -4.67! USER MOD Set 2.1: A 17 CYS SG : rot -164:sc= -3.17! USER MOD Set 2.2: A 20 CYS SG : rot -29:sc= -6.32! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.425 K(o=-9.9,f=-13) USER MOD Set 2.4: A 43 CYS SG : rot 129:sc= -0.869 USER MOD Set 3.1: A 16 LYS NZ :NH3+ -115:sc= 2.36 (180deg=0.939) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0476 X(o=-0.048,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -1.44 K(o=-1.4,f=-5.3!) USER MOD Single : A 52 LYS NZ :NH3+ -159:sc= -0.145 (180deg=-0.725) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.761 -8.001 3.205 1.00 0.90 N ATOM 186 CA GLU A 14 -1.515 -7.500 1.866 1.00 1.22 C ATOM 187 C GLU A 14 -2.357 -8.270 0.836 1.00 1.39 C ATOM 188 O GLU A 14 -1.808 -8.994 0.015 1.00 2.28 O ATOM 189 CB GLU A 14 -0.028 -7.652 1.502 1.00 1.75 C ATOM 190 CG GLU A 14 0.581 -9.058 1.662 1.00 1.83 C ATOM 191 CD GLU A 14 1.690 -9.287 0.626 1.00 2.75 C ATOM 192 OE1 GLU A 14 1.354 -9.657 -0.522 1.00 3.78 O ATOM 193 OE2 GLU A 14 2.867 -9.055 0.981 1.00 3.29 O ATOM 0 HA GLU A 14 -1.793 -6.446 1.848 1.00 1.22 H new ATOM 0 HB2 GLU A 14 0.103 -7.340 0.466 1.00 1.75 H new ATOM 0 HB3 GLU A 14 0.546 -6.960 2.118 1.00 1.75 H new ATOM 0 HG2 GLU A 14 0.986 -9.173 2.668 1.00 1.83 H new ATOM 0 HG3 GLU A 14 -0.196 -9.813 1.543 1.00 1.83 H new ATOM 200 N GLU A 15 -3.686 -8.169 0.833 1.00 1.46 N ATOM 201 CA GLU A 15 -4.467 -8.871 -0.170 1.00 1.60 C ATOM 202 C GLU A 15 -4.379 -8.134 -1.509 1.00 1.57 C ATOM 203 O GLU A 15 -5.331 -7.470 -1.909 1.00 2.85 O ATOM 204 CB GLU A 15 -5.919 -9.077 0.278 1.00 1.87 C ATOM 205 CG GLU A 15 -6.003 -10.138 1.381 1.00 2.05 C ATOM 206 CD GLU A 15 -7.449 -10.587 1.595 1.00 2.72 C ATOM 207 OE1 GLU A 15 -8.203 -9.817 2.229 1.00 3.51 O ATOM 208 OE2 GLU A 15 -7.784 -11.690 1.108 1.00 3.16 O ATOM 0 H GLU A 15 -4.229 -7.620 1.499 1.00 1.46 H new ATOM 0 HA GLU A 15 -4.045 -9.868 -0.300 1.00 1.60 H new ATOM 0 HB2 GLU A 15 -6.329 -8.135 0.641 1.00 1.87 H new ATOM 0 HB3 GLU A 15 -6.527 -9.382 -0.573 1.00 1.87 H new ATOM 0 HG2 GLU A 15 -5.387 -10.996 1.113 1.00 2.05 H new ATOM 0 HG3 GLU A 15 -5.601 -9.735 2.311 1.00 2.05 H new ATOM 215 N LYS A 16 -3.253 -8.315 -2.215 1.00 0.71 N ATOM 216 CA LYS A 16 -2.928 -7.780 -3.531 1.00 0.59 C ATOM 217 C LYS A 16 -2.770 -6.254 -3.523 1.00 0.52 C ATOM 218 O LYS A 16 -3.342 -5.553 -2.689 1.00 0.72 O ATOM 219 CB LYS A 16 -3.873 -8.412 -4.558 1.00 0.79 C ATOM 220 CG LYS A 16 -4.682 -7.478 -5.459 1.00 1.97 C ATOM 221 CD LYS A 16 -5.868 -6.870 -4.700 1.00 2.86 C ATOM 222 CE LYS A 16 -6.877 -6.188 -5.628 1.00 4.32 C ATOM 223 NZ LYS A 16 -6.506 -4.791 -5.909 1.00 5.94 N ATOM 0 H LYS A 16 -2.492 -8.884 -1.845 1.00 0.71 H new ATOM 0 HA LYS A 16 -1.929 -8.072 -3.854 1.00 0.59 H new ATOM 0 HB2 LYS A 16 -3.281 -9.065 -5.199 1.00 0.79 H new ATOM 0 HB3 LYS A 16 -4.576 -9.047 -4.019 1.00 0.79 H new ATOM 0 HG2 LYS A 16 -4.039 -6.682 -5.833 1.00 1.97 H new ATOM 0 HG3 LYS A 16 -5.045 -8.029 -6.327 1.00 1.97 H new ATOM 0 HD2 LYS A 16 -6.373 -7.654 -4.135 1.00 2.86 H new ATOM 0 HD3 LYS A 16 -5.497 -6.144 -3.977 1.00 2.86 H new ATOM 0 HE2 LYS A 16 -6.941 -6.742 -6.564 1.00 4.32 H new ATOM 0 HE3 LYS A 16 -7.867 -6.216 -5.172 1.00 4.32 H new ATOM 0 HZ1 LYS A 16 -7.224 -4.154 -5.508 1.00 5.94 H new ATOM 0 HZ2 LYS A 16 -5.581 -4.584 -5.480 1.00 5.94 H new ATOM 0 HZ3 LYS A 16 -6.451 -4.647 -6.937 1.00 5.94 H new ATOM 237 N CYS A 17 -1.934 -5.708 -4.416 1.00 0.38 N ATOM 238 CA CYS A 17 -1.773 -4.277 -4.473 1.00 0.32 C ATOM 239 C CYS A 17 -3.097 -3.702 -4.949 1.00 0.36 C ATOM 240 O CYS A 17 -3.841 -4.332 -5.690 1.00 0.56 O ATOM 241 CB CYS A 17 -0.648 -3.878 -5.431 1.00 0.30 C ATOM 242 SG CYS A 17 -0.116 -2.141 -5.227 1.00 0.35 S ATOM 0 H CYS A 17 -1.377 -6.234 -5.089 1.00 0.38 H new ATOM 0 HA CYS A 17 -1.502 -3.890 -3.490 1.00 0.32 H new ATOM 0 HB2 CYS A 17 0.207 -4.535 -5.272 1.00 0.30 H new ATOM 0 HB3 CYS A 17 -0.981 -4.032 -6.457 1.00 0.30 H new ATOM 0 HG CYS A 17 0.569 -1.772 -6.268 1.00 0.35 H new ATOM 247 N THR A 18 -3.410 -2.489 -4.536 1.00 0.34 N ATOM 248 CA THR A 18 -4.666 -1.877 -4.914 1.00 0.35 C ATOM 249 C THR A 18 -4.405 -0.530 -5.561 1.00 0.30 C ATOM 250 O THR A 18 -5.168 -0.109 -6.425 1.00 0.35 O ATOM 251 CB THR A 18 -5.613 -1.913 -3.712 1.00 0.49 C ATOM 252 OG1 THR A 18 -6.842 -2.501 -4.092 1.00 1.55 O ATOM 253 CG2 THR A 18 -5.825 -0.541 -3.093 1.00 1.14 C ATOM 0 H THR A 18 -2.815 -1.912 -3.942 1.00 0.34 H new ATOM 0 HA THR A 18 -5.194 -2.430 -5.691 1.00 0.35 H new ATOM 0 HB THR A 18 -5.147 -2.523 -2.939 1.00 0.49 H new ATOM 0 HG1 THR A 18 -7.446 -2.524 -3.320 1.00 1.55 H new ATOM 0 HG21 THR A 18 -6.505 -0.625 -2.245 1.00 1.14 H new ATOM 0 HG22 THR A 18 -4.869 -0.143 -2.753 1.00 1.14 H new ATOM 0 HG23 THR A 18 -6.254 0.131 -3.836 1.00 1.14 H new ATOM 261 N ILE A 19 -3.279 0.105 -5.240 1.00 0.27 N ATOM 262 CA ILE A 19 -2.896 1.332 -5.891 1.00 0.35 C ATOM 263 C ILE A 19 -2.537 1.062 -7.339 1.00 0.43 C ATOM 264 O ILE A 19 -2.901 1.847 -8.209 1.00 0.55 O ATOM 265 CB ILE A 19 -1.741 1.958 -5.101 1.00 0.36 C ATOM 266 CG1 ILE A 19 -2.273 2.489 -3.760 1.00 0.35 C ATOM 267 CG2 ILE A 19 -1.079 3.098 -5.876 1.00 0.46 C ATOM 268 CD1 ILE A 19 -1.998 1.567 -2.577 1.00 0.36 C ATOM 0 H ILE A 19 -2.623 -0.220 -4.530 1.00 0.27 H new ATOM 0 HA ILE A 19 -3.723 2.042 -5.905 1.00 0.35 H new ATOM 0 HB ILE A 19 -0.989 1.188 -4.932 1.00 0.36 H new ATOM 0 HG12 ILE A 19 -1.823 3.462 -3.562 1.00 0.35 H new ATOM 0 HG13 ILE A 19 -3.348 2.646 -3.843 1.00 0.35 H new ATOM 0 HG21 ILE A 19 -0.265 3.516 -5.284 1.00 0.46 H new ATOM 0 HG22 ILE A 19 -0.684 2.716 -6.817 1.00 0.46 H new ATOM 0 HG23 ILE A 19 -1.816 3.875 -6.080 1.00 0.46 H new ATOM 0 HD11 ILE A 19 -2.404 2.011 -1.668 1.00 0.36 H new ATOM 0 HD12 ILE A 19 -2.471 0.601 -2.751 1.00 0.36 H new ATOM 0 HD13 ILE A 19 -0.923 1.430 -2.465 1.00 0.36 H new ATOM 280 N CYS A 20 -1.848 -0.050 -7.608 1.00 0.43 N ATOM 281 CA CYS A 20 -1.578 -0.412 -8.989 1.00 0.57 C ATOM 282 C CYS A 20 -2.607 -1.423 -9.495 1.00 0.36 C ATOM 283 O CYS A 20 -2.409 -1.998 -10.562 1.00 0.43 O ATOM 284 CB CYS A 20 -0.149 -0.943 -9.124 1.00 0.94 C ATOM 285 SG CYS A 20 0.224 -2.214 -7.893 1.00 1.32 S ATOM 0 H CYS A 20 -1.480 -0.693 -6.908 1.00 0.43 H new ATOM 0 HA CYS A 20 -1.666 0.478 -9.612 1.00 0.57 H new ATOM 0 HB2 CYS A 20 -0.009 -1.355 -10.123 1.00 0.94 H new ATOM 0 HB3 CYS A 20 0.555 -0.118 -9.017 1.00 0.94 H new ATOM 0 HG CYS A 20 -0.484 -2.003 -6.823 1.00 1.32 H new ATOM 290 N LEU A 21 -3.711 -1.605 -8.759 1.00 0.33 N ATOM 291 CA LEU A 21 -4.831 -2.503 -9.047 1.00 0.46 C ATOM 292 C LEU A 21 -4.510 -4.003 -8.992 1.00 0.90 C ATOM 293 O LEU A 21 -5.254 -4.746 -8.352 1.00 2.46 O ATOM 294 CB LEU A 21 -5.530 -2.123 -10.348 1.00 0.70 C ATOM 295 CG LEU A 21 -6.181 -0.736 -10.234 1.00 1.01 C ATOM 296 CD1 LEU A 21 -5.614 0.219 -11.281 1.00 2.07 C ATOM 297 CD2 LEU A 21 -7.696 -0.862 -10.392 1.00 0.79 C ATOM 0 H LEU A 21 -3.852 -1.093 -7.888 1.00 0.33 H new ATOM 0 HA LEU A 21 -5.521 -2.350 -8.217 1.00 0.46 H new ATOM 0 HB2 LEU A 21 -4.810 -2.125 -11.167 1.00 0.70 H new ATOM 0 HB3 LEU A 21 -6.289 -2.867 -10.589 1.00 0.70 H new ATOM 0 HG LEU A 21 -5.957 -0.326 -9.249 1.00 1.01 H new ATOM 0 HD11 LEU A 21 -6.090 1.194 -11.180 1.00 2.07 H new ATOM 0 HD12 LEU A 21 -4.539 0.323 -11.134 1.00 2.07 H new ATOM 0 HD13 LEU A 21 -5.807 -0.178 -12.278 1.00 2.07 H new ATOM 0 HD21 LEU A 21 -8.154 0.124 -10.310 1.00 0.79 H new ATOM 0 HD22 LEU A 21 -7.926 -1.289 -11.368 1.00 0.79 H new ATOM 0 HD23 LEU A 21 -8.091 -1.511 -9.610 1.00 0.79 H new ATOM 309 N SER A 22 -3.495 -4.468 -9.720 1.00 0.73 N ATOM 310 CA SER A 22 -3.168 -5.878 -9.879 1.00 0.55 C ATOM 311 C SER A 22 -2.470 -6.446 -8.642 1.00 0.45 C ATOM 312 O SER A 22 -2.224 -5.750 -7.659 1.00 0.44 O ATOM 313 CB SER A 22 -2.279 -6.041 -11.117 1.00 0.71 C ATOM 314 OG SER A 22 -2.252 -7.394 -11.527 1.00 1.74 O ATOM 0 H SER A 22 -2.861 -3.852 -10.229 1.00 0.73 H new ATOM 0 HA SER A 22 -4.095 -6.438 -10.005 1.00 0.55 H new ATOM 0 HB2 SER A 22 -2.654 -5.416 -11.927 1.00 0.71 H new ATOM 0 HB3 SER A 22 -1.268 -5.701 -10.894 1.00 0.71 H new ATOM 0 HG SER A 22 -1.682 -7.484 -12.319 1.00 1.74 H new ATOM 320 N ILE A 23 -2.145 -7.736 -8.679 1.00 0.53 N ATOM 321 CA ILE A 23 -1.466 -8.399 -7.593 1.00 0.50 C ATOM 322 C ILE A 23 -0.035 -7.903 -7.423 1.00 0.47 C ATOM 323 O ILE A 23 0.575 -7.378 -8.352 1.00 0.49 O ATOM 324 CB ILE A 23 -1.570 -9.913 -7.763 1.00 0.55 C ATOM 325 CG1 ILE A 23 -0.989 -10.497 -9.053 1.00 0.77 C ATOM 326 CG2 ILE A 23 -3.041 -10.311 -7.743 1.00 0.73 C ATOM 327 CD1 ILE A 23 0.485 -10.819 -8.905 1.00 2.51 C ATOM 0 H ILE A 23 -2.351 -8.345 -9.471 1.00 0.53 H new ATOM 0 HA ILE A 23 -1.963 -8.143 -6.657 1.00 0.50 H new ATOM 0 HB ILE A 23 -0.977 -10.312 -6.940 1.00 0.55 H new ATOM 0 HG12 ILE A 23 -1.535 -11.402 -9.322 1.00 0.77 H new ATOM 0 HG13 ILE A 23 -1.127 -9.787 -9.869 1.00 0.77 H new ATOM 0 HG21 ILE A 23 -3.127 -11.391 -7.864 1.00 0.73 H new ATOM 0 HG22 ILE A 23 -3.485 -10.015 -6.792 1.00 0.73 H new ATOM 0 HG23 ILE A 23 -3.564 -9.812 -8.559 1.00 0.73 H new ATOM 0 HD11 ILE A 23 0.863 -11.232 -9.840 1.00 2.51 H new ATOM 0 HD12 ILE A 23 1.034 -9.909 -8.662 1.00 2.51 H new ATOM 0 HD13 ILE A 23 0.620 -11.548 -8.106 1.00 2.51 H new ATOM 339 N LEU A 24 0.485 -8.063 -6.207 1.00 0.47 N ATOM 340 CA LEU A 24 1.863 -7.741 -5.904 1.00 0.50 C ATOM 341 C LEU A 24 2.823 -8.672 -6.627 1.00 0.65 C ATOM 342 O LEU A 24 2.522 -9.837 -6.876 1.00 0.80 O ATOM 343 CB LEU A 24 2.104 -7.851 -4.392 1.00 0.53 C ATOM 344 CG LEU A 24 1.867 -6.532 -3.661 1.00 0.48 C ATOM 345 CD1 LEU A 24 2.082 -6.707 -2.158 1.00 0.55 C ATOM 346 CD2 LEU A 24 2.804 -5.433 -4.156 1.00 0.62 C ATOM 0 H LEU A 24 -0.043 -8.420 -5.411 1.00 0.47 H new ATOM 0 HA LEU A 24 2.047 -6.721 -6.242 1.00 0.50 H new ATOM 0 HB2 LEU A 24 1.446 -8.615 -3.978 1.00 0.53 H new ATOM 0 HB3 LEU A 24 3.127 -8.182 -4.214 1.00 0.53 H new ATOM 0 HG LEU A 24 0.837 -6.239 -3.865 1.00 0.48 H new ATOM 0 HD11 LEU A 24 1.909 -5.757 -1.653 1.00 0.55 H new ATOM 0 HD12 LEU A 24 1.386 -7.454 -1.775 1.00 0.55 H new ATOM 0 HD13 LEU A 24 3.105 -7.036 -1.973 1.00 0.55 H new ATOM 0 HD21 LEU A 24 2.603 -4.511 -3.611 1.00 0.62 H new ATOM 0 HD22 LEU A 24 3.838 -5.735 -3.990 1.00 0.62 H new ATOM 0 HD23 LEU A 24 2.640 -5.268 -5.221 1.00 0.62 H new ATOM 410 N ASP A 29 11.431 -4.863 -3.226 1.00 0.40 N ATOM 411 CA ASP A 29 11.223 -4.380 -1.869 1.00 0.43 C ATOM 412 C ASP A 29 9.840 -3.748 -1.790 1.00 0.45 C ATOM 413 O ASP A 29 9.505 -2.856 -2.571 1.00 0.57 O ATOM 414 CB ASP A 29 12.300 -3.353 -1.467 1.00 0.80 C ATOM 415 CG ASP A 29 13.339 -3.899 -0.482 1.00 1.41 C ATOM 416 OD1 ASP A 29 13.313 -5.116 -0.199 1.00 2.01 O ATOM 417 OD2 ASP A 29 14.130 -3.066 0.010 1.00 2.78 O ATOM 0 HA ASP A 29 11.298 -5.218 -1.176 1.00 0.43 H new ATOM 0 HB2 ASP A 29 12.811 -3.007 -2.365 1.00 0.80 H new ATOM 0 HB3 ASP A 29 11.813 -2.485 -1.023 1.00 0.80 H new ATOM 422 N VAL A 30 9.042 -4.181 -0.818 1.00 0.47 N ATOM 423 CA VAL A 30 7.709 -3.663 -0.580 1.00 0.47 C ATOM 424 C VAL A 30 7.677 -2.850 0.709 1.00 0.49 C ATOM 425 O VAL A 30 8.688 -2.725 1.405 1.00 0.60 O ATOM 426 CB VAL A 30 6.704 -4.812 -0.555 1.00 0.48 C ATOM 427 CG1 VAL A 30 6.505 -5.368 -1.953 1.00 0.53 C ATOM 428 CG2 VAL A 30 7.142 -5.926 0.381 1.00 0.51 C ATOM 0 H VAL A 30 9.314 -4.916 -0.165 1.00 0.47 H new ATOM 0 HA VAL A 30 7.429 -2.992 -1.392 1.00 0.47 H new ATOM 0 HB VAL A 30 5.761 -4.411 -0.183 1.00 0.48 H new ATOM 0 HG11 VAL A 30 5.786 -6.187 -1.920 1.00 0.53 H new ATOM 0 HG12 VAL A 30 6.130 -4.581 -2.607 1.00 0.53 H new ATOM 0 HG13 VAL A 30 7.456 -5.736 -2.337 1.00 0.53 H new ATOM 0 HG21 VAL A 30 6.399 -6.724 0.370 1.00 0.51 H new ATOM 0 HG22 VAL A 30 8.104 -6.320 0.052 1.00 0.51 H new ATOM 0 HG23 VAL A 30 7.238 -5.534 1.394 1.00 0.51 H new ATOM 438 N ARG A 31 6.527 -2.250 1.025 1.00 0.43 N ATOM 439 CA ARG A 31 6.440 -1.416 2.211 1.00 0.47 C ATOM 440 C ARG A 31 5.006 -1.275 2.691 1.00 0.42 C ATOM 441 O ARG A 31 4.080 -1.164 1.894 1.00 0.42 O ATOM 442 CB ARG A 31 7.060 -0.043 1.934 1.00 0.54 C ATOM 443 CG ARG A 31 7.857 0.502 3.120 1.00 0.66 C ATOM 444 CD ARG A 31 9.104 -0.366 3.313 1.00 1.32 C ATOM 445 NE ARG A 31 10.064 0.244 4.238 1.00 1.71 N ATOM 446 CZ ARG A 31 11.182 -0.365 4.656 1.00 2.28 C ATOM 447 NH1 ARG A 31 11.476 -1.589 4.214 1.00 2.94 N ATOM 448 NH2 ARG A 31 11.996 0.254 5.512 1.00 2.61 N ATOM 0 H ARG A 31 5.665 -2.327 0.486 1.00 0.43 H new ATOM 0 HA ARG A 31 7.002 -1.902 3.009 1.00 0.47 H new ATOM 0 HB2 ARG A 31 7.715 -0.114 1.065 1.00 0.54 H new ATOM 0 HB3 ARG A 31 6.269 0.662 1.680 1.00 0.54 H new ATOM 0 HG2 ARG A 31 8.142 1.538 2.940 1.00 0.66 H new ATOM 0 HG3 ARG A 31 7.246 0.492 4.023 1.00 0.66 H new ATOM 0 HD2 ARG A 31 8.809 -1.345 3.691 1.00 1.32 H new ATOM 0 HD3 ARG A 31 9.584 -0.529 2.348 1.00 1.32 H new ATOM 0 HE ARG A 31 9.870 1.184 4.583 1.00 1.71 H new ATOM 0 HH11 ARG A 31 10.850 -2.059 3.560 1.00 2.94 H new ATOM 0 HH12 ARG A 31 12.326 -2.055 4.531 1.00 2.94 H new ATOM 0 HH21 ARG A 31 11.767 1.190 5.848 1.00 2.61 H new ATOM 0 HH22 ARG A 31 12.847 -0.208 5.831 1.00 2.61 H new ATOM 462 N ARG A 32 4.820 -1.245 4.007 1.00 0.47 N ATOM 463 CA ARG A 32 3.514 -1.157 4.614 1.00 0.41 C ATOM 464 C ARG A 32 3.325 0.203 5.236 1.00 0.38 C ATOM 465 O ARG A 32 4.290 0.799 5.714 1.00 0.47 O ATOM 466 CB ARG A 32 3.341 -2.300 5.616 1.00 0.56 C ATOM 467 CG ARG A 32 4.313 -2.284 6.800 1.00 0.80 C ATOM 468 CD ARG A 32 4.318 -3.672 7.450 1.00 1.15 C ATOM 469 NE ARG A 32 5.468 -3.857 8.345 1.00 1.60 N ATOM 470 CZ ARG A 32 5.647 -3.266 9.529 1.00 2.05 C ATOM 471 NH1 ARG A 32 4.667 -2.546 10.072 1.00 3.38 N ATOM 472 NH2 ARG A 32 6.820 -3.388 10.154 1.00 2.47 N ATOM 0 H ARG A 32 5.585 -1.282 4.681 1.00 0.47 H new ATOM 0 HA ARG A 32 2.736 -1.267 3.859 1.00 0.41 H new ATOM 0 HB2 ARG A 32 2.322 -2.271 6.003 1.00 0.56 H new ATOM 0 HB3 ARG A 32 3.454 -3.246 5.087 1.00 0.56 H new ATOM 0 HG2 ARG A 32 5.316 -2.021 6.462 1.00 0.80 H new ATOM 0 HG3 ARG A 32 4.013 -1.528 7.525 1.00 0.80 H new ATOM 0 HD2 ARG A 32 3.395 -3.812 8.012 1.00 1.15 H new ATOM 0 HD3 ARG A 32 4.337 -4.436 6.673 1.00 1.15 H new ATOM 0 HE ARG A 32 6.198 -4.497 8.033 1.00 1.60 H new ATOM 0 HH11 ARG A 32 3.777 -2.445 9.583 1.00 3.38 H new ATOM 0 HH12 ARG A 32 4.806 -2.096 10.977 1.00 3.38 H new ATOM 0 HH21 ARG A 32 7.572 -3.930 9.727 1.00 2.47 H new ATOM 0 HH22 ARG A 32 6.965 -2.940 11.059 1.00 2.47 H new ATOM 486 N LEU A 33 2.094 0.708 5.198 1.00 0.39 N ATOM 487 CA LEU A 33 1.835 1.988 5.845 1.00 0.46 C ATOM 488 C LEU A 33 1.788 1.718 7.347 1.00 0.47 C ATOM 489 O LEU A 33 1.341 0.644 7.750 1.00 0.47 O ATOM 490 CB LEU A 33 0.568 2.713 5.351 1.00 0.56 C ATOM 491 CG LEU A 33 0.042 2.260 3.996 1.00 0.51 C ATOM 492 CD1 LEU A 33 -0.941 1.104 4.188 1.00 0.97 C ATOM 493 CD2 LEU A 33 -0.630 3.414 3.256 1.00 0.90 C ATOM 0 H LEU A 33 1.291 0.271 4.746 1.00 0.39 H new ATOM 0 HA LEU A 33 2.635 2.681 5.585 1.00 0.46 H new ATOM 0 HB2 LEU A 33 -0.220 2.577 6.092 1.00 0.56 H new ATOM 0 HB3 LEU A 33 0.777 3.782 5.302 1.00 0.56 H new ATOM 0 HG LEU A 33 0.883 1.921 3.391 1.00 0.51 H new ATOM 0 HD11 LEU A 33 -1.317 0.781 3.217 1.00 0.97 H new ATOM 0 HD12 LEU A 33 -0.433 0.272 4.676 1.00 0.97 H new ATOM 0 HD13 LEU A 33 -1.774 1.434 4.808 1.00 0.97 H new ATOM 0 HD21 LEU A 33 -0.997 3.063 2.291 1.00 0.90 H new ATOM 0 HD22 LEU A 33 -1.466 3.788 3.848 1.00 0.90 H new ATOM 0 HD23 LEU A 33 0.092 4.216 3.100 1.00 0.90 H new ATOM 505 N PRO A 34 2.164 2.686 8.196 1.00 0.59 N ATOM 506 CA PRO A 34 2.164 2.501 9.641 1.00 0.70 C ATOM 507 C PRO A 34 0.764 2.241 10.219 1.00 0.68 C ATOM 508 O PRO A 34 0.650 1.906 11.392 1.00 0.82 O ATOM 509 CB PRO A 34 2.840 3.747 10.222 1.00 0.88 C ATOM 510 CG PRO A 34 2.726 4.803 9.121 1.00 0.83 C ATOM 511 CD PRO A 34 2.672 3.994 7.825 1.00 0.71 C ATOM 0 HA PRO A 34 2.713 1.601 9.917 1.00 0.70 H new ATOM 0 HB2 PRO A 34 2.346 4.075 11.137 1.00 0.88 H new ATOM 0 HB3 PRO A 34 3.882 3.550 10.475 1.00 0.88 H new ATOM 0 HG2 PRO A 34 1.832 5.413 9.246 1.00 0.83 H new ATOM 0 HG3 PRO A 34 3.579 5.482 9.131 1.00 0.83 H new ATOM 0 HD2 PRO A 34 2.022 4.472 7.092 1.00 0.71 H new ATOM 0 HD3 PRO A 34 3.660 3.916 7.372 1.00 0.71 H new ATOM 519 N CYS A 35 -0.284 2.343 9.391 1.00 0.59 N ATOM 520 CA CYS A 35 -1.628 1.859 9.662 1.00 0.60 C ATOM 521 C CYS A 35 -1.593 0.405 10.153 1.00 0.68 C ATOM 522 O CYS A 35 -2.120 0.118 11.224 1.00 0.96 O ATOM 523 CB CYS A 35 -2.424 1.965 8.353 1.00 0.65 C ATOM 524 SG CYS A 35 -4.066 1.202 8.489 1.00 1.26 S ATOM 0 H CYS A 35 -0.206 2.786 8.476 1.00 0.59 H new ATOM 0 HA CYS A 35 -2.096 2.454 10.446 1.00 0.60 H new ATOM 0 HB2 CYS A 35 -2.534 3.015 8.080 1.00 0.65 H new ATOM 0 HB3 CYS A 35 -1.866 1.483 7.550 1.00 0.65 H new ATOM 0 HG CYS A 35 -4.946 1.959 7.904 1.00 1.26 H new ATOM 529 N MET A 36 -1.056 -0.506 9.326 1.00 0.52 N ATOM 530 CA MET A 36 -1.242 -1.959 9.388 1.00 0.54 C ATOM 531 C MET A 36 -1.147 -2.549 7.984 1.00 0.47 C ATOM 532 O MET A 36 -0.407 -3.497 7.760 1.00 0.63 O ATOM 533 CB MET A 36 -2.576 -2.352 10.057 1.00 0.59 C ATOM 534 CG MET A 36 -3.039 -3.780 9.758 1.00 2.00 C ATOM 535 SD MET A 36 -4.505 -4.245 10.720 1.00 2.66 S ATOM 536 CE MET A 36 -4.895 -5.838 9.960 1.00 4.54 C ATOM 0 H MET A 36 -0.448 -0.230 8.555 1.00 0.52 H new ATOM 0 HA MET A 36 -0.447 -2.370 10.010 1.00 0.54 H new ATOM 0 HB2 MET A 36 -2.475 -2.235 11.136 1.00 0.59 H new ATOM 0 HB3 MET A 36 -3.350 -1.657 9.731 1.00 0.59 H new ATOM 0 HG2 MET A 36 -3.261 -3.872 8.695 1.00 2.00 H new ATOM 0 HG3 MET A 36 -2.229 -4.475 9.976 1.00 2.00 H new ATOM 0 HE1 MET A 36 -5.777 -6.263 10.438 1.00 4.54 H new ATOM 0 HE2 MET A 36 -5.092 -5.696 8.897 1.00 4.54 H new ATOM 0 HE3 MET A 36 -4.052 -6.517 10.085 1.00 4.54 H new ATOM 546 N HIS A 37 -1.945 -2.037 7.044 1.00 0.36 N ATOM 547 CA HIS A 37 -2.056 -2.638 5.718 1.00 0.33 C ATOM 548 C HIS A 37 -0.722 -2.523 4.964 1.00 0.29 C ATOM 549 O HIS A 37 0.030 -1.571 5.189 1.00 0.38 O ATOM 550 CB HIS A 37 -3.197 -1.959 4.944 1.00 0.37 C ATOM 551 CG HIS A 37 -4.564 -2.067 5.609 1.00 0.45 C ATOM 552 ND1 HIS A 37 -5.320 -1.092 6.297 1.00 0.40 N ATOM 553 CD2 HIS A 37 -5.281 -3.229 5.613 1.00 0.65 C ATOM 554 CE1 HIS A 37 -6.427 -1.716 6.720 1.00 0.53 C ATOM 555 NE2 HIS A 37 -6.436 -2.999 6.324 1.00 0.68 N ATOM 0 H HIS A 37 -2.523 -1.207 7.179 1.00 0.36 H new ATOM 0 HA HIS A 37 -2.287 -3.699 5.816 1.00 0.33 H new ATOM 0 HB2 HIS A 37 -2.953 -0.905 4.813 1.00 0.37 H new ATOM 0 HB3 HIS A 37 -3.256 -2.399 3.948 1.00 0.37 H new ATOM 0 HD2 HIS A 37 -4.994 -4.158 5.144 1.00 0.65 H new ATOM 0 HE1 HIS A 37 -7.208 -1.250 7.302 1.00 0.53 H new ATOM 0 HE2 HIS A 37 -7.169 -3.682 6.516 1.00 0.68 H new ATOM 563 N LEU A 38 -0.437 -3.435 4.026 1.00 0.25 N ATOM 564 CA LEU A 38 0.835 -3.431 3.296 1.00 0.28 C ATOM 565 C LEU A 38 0.606 -3.252 1.808 1.00 0.25 C ATOM 566 O LEU A 38 -0.431 -3.654 1.287 1.00 0.25 O ATOM 567 CB LEU A 38 1.657 -4.685 3.609 1.00 0.38 C ATOM 568 CG LEU A 38 2.972 -4.838 2.811 1.00 0.45 C ATOM 569 CD1 LEU A 38 4.041 -5.648 3.545 1.00 0.89 C ATOM 570 CD2 LEU A 38 2.803 -5.551 1.461 1.00 0.78 C ATOM 0 H LEU A 38 -1.072 -4.186 3.755 1.00 0.25 H new ATOM 0 HA LEU A 38 1.420 -2.576 3.635 1.00 0.28 H new ATOM 0 HB2 LEU A 38 1.896 -4.685 4.672 1.00 0.38 H new ATOM 0 HB3 LEU A 38 1.036 -5.561 3.422 1.00 0.38 H new ATOM 0 HG LEU A 38 3.275 -3.800 2.675 1.00 0.45 H new ATOM 0 HD11 LEU A 38 4.936 -5.715 2.926 1.00 0.89 H new ATOM 0 HD12 LEU A 38 4.287 -5.157 4.487 1.00 0.89 H new ATOM 0 HD13 LEU A 38 3.664 -6.651 3.746 1.00 0.89 H new ATOM 0 HD21 LEU A 38 3.770 -5.619 0.962 1.00 0.78 H new ATOM 0 HD22 LEU A 38 2.408 -6.554 1.626 1.00 0.78 H new ATOM 0 HD23 LEU A 38 2.111 -4.987 0.836 1.00 0.78 H new ATOM 582 N PHE A 39 1.597 -2.665 1.129 1.00 0.28 N ATOM 583 CA PHE A 39 1.565 -2.452 -0.310 1.00 0.28 C ATOM 584 C PHE A 39 2.957 -2.573 -0.918 1.00 0.29 C ATOM 585 O PHE A 39 3.923 -2.915 -0.248 1.00 0.31 O ATOM 586 CB PHE A 39 0.938 -1.076 -0.591 1.00 0.30 C ATOM 587 CG PHE A 39 -0.563 -1.156 -0.522 1.00 0.26 C ATOM 588 CD1 PHE A 39 -1.229 -1.963 -1.457 1.00 1.39 C ATOM 589 CD2 PHE A 39 -1.276 -0.551 0.524 1.00 1.47 C ATOM 590 CE1 PHE A 39 -2.612 -2.162 -1.358 1.00 1.42 C ATOM 591 CE2 PHE A 39 -2.662 -0.745 0.620 1.00 1.43 C ATOM 592 CZ PHE A 39 -3.335 -1.510 -0.353 1.00 0.27 C ATOM 0 H PHE A 39 2.449 -2.323 1.573 1.00 0.28 H new ATOM 0 HA PHE A 39 0.956 -3.224 -0.780 1.00 0.28 H new ATOM 0 HB2 PHE A 39 1.303 -0.349 0.134 1.00 0.30 H new ATOM 0 HB3 PHE A 39 1.244 -0.725 -1.576 1.00 0.30 H new ATOM 0 HD1 PHE A 39 -0.673 -2.432 -2.256 1.00 1.39 H new ATOM 0 HD2 PHE A 39 -0.761 0.060 1.251 1.00 1.47 H new ATOM 0 HE1 PHE A 39 -3.118 -2.815 -2.054 1.00 1.42 H new ATOM 0 HE2 PHE A 39 -3.213 -0.308 1.440 1.00 1.43 H new ATOM 0 HZ PHE A 39 -4.411 -1.593 -0.323 1.00 0.27 H new ATOM 602 N HIS A 40 3.068 -2.298 -2.217 1.00 0.33 N ATOM 603 CA HIS A 40 4.354 -2.054 -2.851 1.00 0.41 C ATOM 604 C HIS A 40 5.026 -0.870 -2.171 1.00 0.36 C ATOM 605 O HIS A 40 4.354 0.085 -1.799 1.00 0.31 O ATOM 606 CB HIS A 40 4.146 -1.660 -4.309 1.00 0.60 C ATOM 607 CG HIS A 40 4.191 -2.709 -5.364 1.00 0.52 C ATOM 608 ND1 HIS A 40 3.234 -2.755 -6.368 1.00 0.52 N ATOM 609 CD2 HIS A 40 5.267 -3.474 -5.703 1.00 0.64 C ATOM 610 CE1 HIS A 40 3.741 -3.560 -7.312 1.00 0.67 C ATOM 611 NE2 HIS A 40 4.952 -4.010 -6.930 1.00 0.75 N ATOM 0 H HIS A 40 2.272 -2.239 -2.852 1.00 0.33 H new ATOM 0 HA HIS A 40 4.957 -2.959 -2.774 1.00 0.41 H new ATOM 0 HB2 HIS A 40 3.176 -1.167 -4.379 1.00 0.60 H new ATOM 0 HB3 HIS A 40 4.901 -0.914 -4.557 1.00 0.60 H new ATOM 0 HD2 HIS A 40 6.171 -3.626 -5.132 1.00 0.64 H new ATOM 0 HE1 HIS A 40 3.251 -3.811 -8.241 1.00 0.67 H new ATOM 0 HE2 HIS A 40 5.542 -4.647 -7.466 1.00 0.75 H new ATOM 619 N GLN A 41 6.355 -0.872 -2.129 1.00 0.42 N ATOM 620 CA GLN A 41 7.120 0.273 -1.659 1.00 0.41 C ATOM 621 C GLN A 41 6.901 1.459 -2.582 1.00 0.41 C ATOM 622 O GLN A 41 6.404 2.500 -2.163 1.00 0.37 O ATOM 623 CB GLN A 41 8.605 -0.111 -1.586 1.00 0.47 C ATOM 624 CG GLN A 41 9.512 1.011 -1.059 1.00 0.53 C ATOM 625 CD GLN A 41 10.621 1.358 -2.050 1.00 1.23 C ATOM 626 OE1 GLN A 41 10.777 2.508 -2.436 1.00 2.22 O ATOM 627 NE2 GLN A 41 11.401 0.376 -2.482 1.00 1.83 N ATOM 0 H GLN A 41 6.928 -1.665 -2.419 1.00 0.42 H new ATOM 0 HA GLN A 41 6.785 0.562 -0.663 1.00 0.41 H new ATOM 0 HB2 GLN A 41 8.713 -0.985 -0.943 1.00 0.47 H new ATOM 0 HB3 GLN A 41 8.944 -0.403 -2.580 1.00 0.47 H new ATOM 0 HG2 GLN A 41 8.912 1.899 -0.859 1.00 0.53 H new ATOM 0 HG3 GLN A 41 9.955 0.705 -0.111 1.00 0.53 H new ATOM 0 HE21 GLN A 41 11.254 -0.576 -2.148 1.00 1.83 H new ATOM 0 HE22 GLN A 41 12.148 0.573 -3.148 1.00 1.83 H new ATOM 636 N VAL A 42 7.231 1.286 -3.858 1.00 0.46 N ATOM 637 CA VAL A 42 7.106 2.365 -4.836 1.00 0.49 C ATOM 638 C VAL A 42 5.668 2.869 -4.936 1.00 0.46 C ATOM 639 O VAL A 42 5.424 3.998 -5.364 1.00 0.50 O ATOM 640 CB VAL A 42 7.670 1.896 -6.188 1.00 0.56 C ATOM 641 CG1 VAL A 42 6.612 1.488 -7.222 1.00 0.64 C ATOM 642 CG2 VAL A 42 8.580 2.976 -6.780 1.00 0.59 C ATOM 0 H VAL A 42 7.587 0.410 -4.240 1.00 0.46 H new ATOM 0 HA VAL A 42 7.694 3.221 -4.505 1.00 0.49 H new ATOM 0 HB VAL A 42 8.233 0.989 -5.967 1.00 0.56 H new ATOM 0 HG11 VAL A 42 7.105 1.173 -8.142 1.00 0.64 H new ATOM 0 HG12 VAL A 42 6.017 0.664 -6.828 1.00 0.64 H new ATOM 0 HG13 VAL A 42 5.962 2.337 -7.432 1.00 0.64 H new ATOM 0 HG21 VAL A 42 8.975 2.635 -7.737 1.00 0.59 H new ATOM 0 HG22 VAL A 42 8.008 3.892 -6.929 1.00 0.59 H new ATOM 0 HG23 VAL A 42 9.406 3.171 -6.096 1.00 0.59 H new ATOM 652 N CYS A 43 4.708 2.025 -4.551 1.00 0.41 N ATOM 653 CA CYS A 43 3.326 2.457 -4.548 1.00 0.39 C ATOM 654 C CYS A 43 3.029 3.245 -3.286 1.00 0.33 C ATOM 655 O CYS A 43 2.276 4.199 -3.368 1.00 0.35 O ATOM 656 CB CYS A 43 2.397 1.264 -4.519 1.00 0.38 C ATOM 657 SG CYS A 43 2.323 0.501 -6.179 1.00 0.41 S ATOM 0 H CYS A 43 4.864 1.064 -4.246 1.00 0.41 H new ATOM 0 HA CYS A 43 3.173 3.057 -5.445 1.00 0.39 H new ATOM 0 HB2 CYS A 43 2.748 0.535 -3.788 1.00 0.38 H new ATOM 0 HB3 CYS A 43 1.400 1.575 -4.206 1.00 0.38 H new ATOM 0 HG CYS A 43 2.555 -0.774 -6.081 1.00 0.41 H new ATOM 662 N VAL A 44 3.530 2.848 -2.113 1.00 0.29 N ATOM 663 CA VAL A 44 3.231 3.562 -0.885 1.00 0.27 C ATOM 664 C VAL A 44 3.656 5.017 -1.039 1.00 0.29 C ATOM 665 O VAL A 44 3.043 5.901 -0.453 1.00 0.28 O ATOM 666 CB VAL A 44 3.904 2.846 0.302 1.00 0.28 C ATOM 667 CG1 VAL A 44 5.195 3.502 0.794 1.00 0.31 C ATOM 668 CG2 VAL A 44 2.909 2.724 1.453 1.00 0.28 C ATOM 0 H VAL A 44 4.141 2.039 -1.996 1.00 0.29 H new ATOM 0 HA VAL A 44 2.161 3.564 -0.680 1.00 0.27 H new ATOM 0 HB VAL A 44 4.199 1.864 -0.067 1.00 0.28 H new ATOM 0 HG11 VAL A 44 5.598 2.930 1.630 1.00 0.31 H new ATOM 0 HG12 VAL A 44 5.924 3.523 -0.016 1.00 0.31 H new ATOM 0 HG13 VAL A 44 4.984 4.521 1.119 1.00 0.31 H new ATOM 0 HG21 VAL A 44 3.385 2.218 2.293 1.00 0.28 H new ATOM 0 HG22 VAL A 44 2.588 3.718 1.763 1.00 0.28 H new ATOM 0 HG23 VAL A 44 2.043 2.149 1.126 1.00 0.28 H new ATOM 678 N ASP A 45 4.696 5.234 -1.846 1.00 0.32 N ATOM 679 CA ASP A 45 5.226 6.552 -2.175 1.00 0.36 C ATOM 680 C ASP A 45 4.234 7.335 -3.031 1.00 0.38 C ATOM 681 O ASP A 45 3.565 8.232 -2.525 1.00 0.38 O ATOM 682 CB ASP A 45 6.577 6.403 -2.883 1.00 0.42 C ATOM 683 CG ASP A 45 7.002 7.720 -3.530 1.00 0.62 C ATOM 684 OD1 ASP A 45 7.309 8.655 -2.762 1.00 1.61 O ATOM 685 OD2 ASP A 45 6.963 7.773 -4.779 1.00 2.01 O ATOM 0 H ASP A 45 5.204 4.475 -2.300 1.00 0.32 H new ATOM 0 HA ASP A 45 5.378 7.116 -1.255 1.00 0.36 H new ATOM 0 HB2 ASP A 45 7.334 6.084 -2.167 1.00 0.42 H new ATOM 0 HB3 ASP A 45 6.510 5.625 -3.643 1.00 0.42 H new ATOM 690 N GLN A 46 4.097 7.002 -4.319 1.00 0.42 N ATOM 691 CA GLN A 46 3.238 7.774 -5.215 1.00 0.48 C ATOM 692 C GLN A 46 1.801 7.835 -4.687 1.00 0.43 C ATOM 693 O GLN A 46 1.073 8.797 -4.928 1.00 0.51 O ATOM 694 CB GLN A 46 3.267 7.182 -6.628 1.00 0.57 C ATOM 695 CG GLN A 46 4.651 7.325 -7.270 1.00 1.29 C ATOM 696 CD GLN A 46 4.619 6.856 -8.719 1.00 1.39 C ATOM 697 OE1 GLN A 46 4.339 7.627 -9.630 1.00 1.80 O ATOM 698 NE2 GLN A 46 4.881 5.579 -8.961 1.00 2.55 N ATOM 0 H GLN A 46 4.566 6.210 -4.759 1.00 0.42 H new ATOM 0 HA GLN A 46 3.624 8.793 -5.256 1.00 0.48 H new ATOM 0 HB2 GLN A 46 2.991 6.128 -6.588 1.00 0.57 H new ATOM 0 HB3 GLN A 46 2.524 7.683 -7.248 1.00 0.57 H new ATOM 0 HG2 GLN A 46 4.973 8.365 -7.226 1.00 1.29 H new ATOM 0 HG3 GLN A 46 5.381 6.741 -6.709 1.00 1.29 H new ATOM 0 HE21 GLN A 46 5.112 4.951 -8.191 1.00 2.55 H new ATOM 0 HE22 GLN A 46 4.851 5.225 -9.917 1.00 2.55 H new ATOM 707 N TRP A 47 1.388 6.815 -3.939 1.00 0.35 N ATOM 708 CA TRP A 47 0.130 6.827 -3.233 1.00 0.32 C ATOM 709 C TRP A 47 0.093 7.954 -2.228 1.00 0.32 C ATOM 710 O TRP A 47 -0.794 8.784 -2.316 1.00 0.37 O ATOM 711 CB TRP A 47 -0.138 5.506 -2.528 1.00 0.30 C ATOM 712 CG TRP A 47 -1.503 5.442 -1.935 1.00 0.31 C ATOM 713 CD1 TRP A 47 -1.806 5.200 -0.642 1.00 0.34 C ATOM 714 CD2 TRP A 47 -2.772 5.652 -2.621 1.00 0.33 C ATOM 715 NE1 TRP A 47 -3.178 5.209 -0.494 1.00 0.36 N ATOM 716 CE2 TRP A 47 -3.816 5.429 -1.690 1.00 0.36 C ATOM 717 CE3 TRP A 47 -3.151 5.973 -3.941 1.00 0.36 C ATOM 718 CZ2 TRP A 47 -5.163 5.445 -2.056 1.00 0.38 C ATOM 719 CZ3 TRP A 47 -4.504 6.068 -4.305 1.00 0.40 C ATOM 720 CH2 TRP A 47 -5.516 5.764 -3.377 1.00 0.40 C ATOM 0 H TRP A 47 1.926 5.958 -3.811 1.00 0.35 H new ATOM 0 HA TRP A 47 -0.652 6.979 -3.977 1.00 0.32 H new ATOM 0 HB2 TRP A 47 -0.015 4.688 -3.238 1.00 0.30 H new ATOM 0 HB3 TRP A 47 0.603 5.360 -1.742 1.00 0.30 H new ATOM 0 HD1 TRP A 47 -1.091 5.027 0.148 1.00 0.34 H new ATOM 0 HE1 TRP A 47 -3.659 5.069 0.395 1.00 0.36 H new ATOM 0 HE3 TRP A 47 -2.388 6.149 -4.685 1.00 0.36 H new ATOM 0 HZ2 TRP A 47 -5.927 5.214 -1.329 1.00 0.38 H new ATOM 0 HZ3 TRP A 47 -4.769 6.377 -5.305 1.00 0.40 H new ATOM 0 HH2 TRP A 47 -6.553 5.776 -3.677 1.00 0.40 H new ATOM 731 N LEU A 48 1.036 8.007 -1.292 1.00 0.31 N ATOM 732 CA LEU A 48 1.134 9.084 -0.326 1.00 0.34 C ATOM 733 C LEU A 48 1.089 10.457 -0.998 1.00 0.40 C ATOM 734 O LEU A 48 0.532 11.392 -0.430 1.00 0.48 O ATOM 735 CB LEU A 48 2.408 8.894 0.515 1.00 0.31 C ATOM 736 CG LEU A 48 2.086 8.282 1.881 1.00 0.35 C ATOM 737 CD1 LEU A 48 3.376 7.857 2.585 1.00 0.36 C ATOM 738 CD2 LEU A 48 1.340 9.264 2.794 1.00 0.43 C ATOM 0 H LEU A 48 1.758 7.294 -1.186 1.00 0.31 H new ATOM 0 HA LEU A 48 0.269 9.047 0.336 1.00 0.34 H new ATOM 0 HB2 LEU A 48 3.106 8.250 -0.019 1.00 0.31 H new ATOM 0 HB3 LEU A 48 2.903 9.856 0.652 1.00 0.31 H new ATOM 0 HG LEU A 48 1.444 7.420 1.697 1.00 0.35 H new ATOM 0 HD11 LEU A 48 3.135 7.423 3.555 1.00 0.36 H new ATOM 0 HD12 LEU A 48 3.896 7.118 1.976 1.00 0.36 H new ATOM 0 HD13 LEU A 48 4.017 8.727 2.726 1.00 0.36 H new ATOM 0 HD21 LEU A 48 1.133 8.785 3.751 1.00 0.43 H new ATOM 0 HD22 LEU A 48 1.955 10.149 2.956 1.00 0.43 H new ATOM 0 HD23 LEU A 48 0.401 9.556 2.324 1.00 0.43 H new ATOM 750 N ILE A 49 1.656 10.594 -2.199 1.00 0.41 N ATOM 751 CA ILE A 49 1.580 11.826 -2.960 1.00 0.46 C ATOM 752 C ILE A 49 0.134 12.120 -3.391 1.00 0.45 C ATOM 753 O ILE A 49 -0.288 13.273 -3.357 1.00 0.61 O ATOM 754 CB ILE A 49 2.562 11.755 -4.140 1.00 0.49 C ATOM 755 CG1 ILE A 49 3.994 11.459 -3.681 1.00 0.64 C ATOM 756 CG2 ILE A 49 2.515 13.027 -4.986 1.00 0.57 C ATOM 757 CD1 ILE A 49 4.620 12.601 -2.896 1.00 0.82 C ATOM 0 H ILE A 49 2.178 9.851 -2.663 1.00 0.41 H new ATOM 0 HA ILE A 49 1.878 12.668 -2.335 1.00 0.46 H new ATOM 0 HB ILE A 49 2.240 10.922 -4.765 1.00 0.49 H new ATOM 0 HG12 ILE A 49 3.992 10.561 -3.064 1.00 0.64 H new ATOM 0 HG13 ILE A 49 4.611 11.245 -4.553 1.00 0.64 H new ATOM 0 HG21 ILE A 49 3.222 12.942 -5.811 1.00 0.57 H new ATOM 0 HG22 ILE A 49 1.509 13.163 -5.383 1.00 0.57 H new ATOM 0 HG23 ILE A 49 2.780 13.885 -4.368 1.00 0.57 H new ATOM 0 HD11 ILE A 49 5.633 12.327 -2.601 1.00 0.82 H new ATOM 0 HD12 ILE A 49 4.652 13.495 -3.518 1.00 0.82 H new ATOM 0 HD13 ILE A 49 4.024 12.800 -2.005 1.00 0.82 H new ATOM 769 N THR A 50 -0.630 11.106 -3.809 1.00 0.42 N ATOM 770 CA THR A 50 -1.996 11.246 -4.277 1.00 0.56 C ATOM 771 C THR A 50 -2.973 11.215 -3.086 1.00 0.47 C ATOM 772 O THR A 50 -3.587 12.232 -2.765 1.00 0.62 O ATOM 773 CB THR A 50 -2.190 10.179 -5.372 1.00 0.72 C ATOM 774 OG1 THR A 50 -2.045 10.796 -6.631 1.00 2.02 O ATOM 775 CG2 THR A 50 -3.519 9.448 -5.340 1.00 2.31 C ATOM 0 H THR A 50 -0.298 10.142 -3.828 1.00 0.42 H new ATOM 0 HA THR A 50 -2.213 12.211 -4.736 1.00 0.56 H new ATOM 0 HB THR A 50 -1.432 9.419 -5.183 1.00 0.72 H new ATOM 0 HG1 THR A 50 -2.164 10.128 -7.338 1.00 2.02 H new ATOM 0 HG21 THR A 50 -3.554 8.720 -6.151 1.00 2.31 H new ATOM 0 HG22 THR A 50 -3.628 8.933 -4.385 1.00 2.31 H new ATOM 0 HG23 THR A 50 -4.331 10.165 -5.461 1.00 2.31 H new ATOM 783 N ASN A 51 -3.149 10.077 -2.410 1.00 0.36 N ATOM 784 CA ASN A 51 -4.007 9.948 -1.244 1.00 0.35 C ATOM 785 C ASN A 51 -3.170 9.864 0.024 1.00 0.40 C ATOM 786 O ASN A 51 -2.509 8.865 0.289 1.00 0.96 O ATOM 787 CB ASN A 51 -4.882 8.693 -1.367 1.00 0.74 C ATOM 788 CG ASN A 51 -6.354 9.061 -1.415 1.00 1.93 C ATOM 789 OD1 ASN A 51 -6.856 9.757 -0.535 1.00 3.00 O ATOM 790 ND2 ASN A 51 -7.059 8.619 -2.446 1.00 2.60 N ATOM 0 H ASN A 51 -2.687 9.205 -2.668 1.00 0.36 H new ATOM 0 HA ASN A 51 -4.647 10.828 -1.189 1.00 0.35 H new ATOM 0 HB2 ASN A 51 -4.611 8.143 -2.268 1.00 0.74 H new ATOM 0 HB3 ASN A 51 -4.696 8.031 -0.521 1.00 0.74 H new ATOM 0 HD21 ASN A 51 -8.048 8.855 -2.526 1.00 2.60 H new ATOM 0 HD22 ASN A 51 -6.613 8.043 -3.160 1.00 2.60 H new ATOM 797 N LYS A 52 -3.309 10.858 0.899 1.00 0.42 N ATOM 798 CA LYS A 52 -2.745 10.810 2.248 1.00 0.52 C ATOM 799 C LYS A 52 -3.624 9.978 3.194 1.00 0.45 C ATOM 800 O LYS A 52 -3.620 10.211 4.399 1.00 0.47 O ATOM 801 CB LYS A 52 -2.555 12.254 2.738 1.00 0.76 C ATOM 802 CG LYS A 52 -1.351 12.882 2.018 1.00 1.74 C ATOM 803 CD LYS A 52 -1.511 14.359 1.643 1.00 2.29 C ATOM 804 CE LYS A 52 -1.485 15.323 2.835 1.00 2.74 C ATOM 805 NZ LYS A 52 -2.705 15.249 3.669 1.00 3.72 N ATOM 0 H LYS A 52 -3.815 11.719 0.694 1.00 0.42 H new ATOM 0 HA LYS A 52 -1.777 10.310 2.233 1.00 0.52 H new ATOM 0 HB2 LYS A 52 -3.455 12.838 2.543 1.00 0.76 H new ATOM 0 HB3 LYS A 52 -2.395 12.266 3.816 1.00 0.76 H new ATOM 0 HG2 LYS A 52 -0.473 12.779 2.655 1.00 1.74 H new ATOM 0 HG3 LYS A 52 -1.154 12.313 1.110 1.00 1.74 H new ATOM 0 HD2 LYS A 52 -0.714 14.634 0.952 1.00 2.29 H new ATOM 0 HD3 LYS A 52 -2.453 14.486 1.110 1.00 2.29 H new ATOM 0 HE2 LYS A 52 -0.615 15.102 3.454 1.00 2.74 H new ATOM 0 HE3 LYS A 52 -1.365 16.342 2.468 1.00 2.74 H new ATOM 0 HZ1 LYS A 52 -2.802 16.125 4.220 1.00 3.72 H new ATOM 0 HZ2 LYS A 52 -3.537 15.131 3.057 1.00 3.72 H new ATOM 0 HZ3 LYS A 52 -2.634 14.439 4.317 1.00 3.72 H new ATOM 819 N LYS A 53 -4.377 9.000 2.679 1.00 0.43 N ATOM 820 CA LYS A 53 -5.253 8.142 3.461 1.00 0.39 C ATOM 821 C LYS A 53 -5.031 6.716 3.021 1.00 0.40 C ATOM 822 O LYS A 53 -4.491 6.452 1.943 1.00 0.50 O ATOM 823 CB LYS A 53 -6.731 8.520 3.281 1.00 0.42 C ATOM 824 CG LYS A 53 -7.037 9.895 3.888 1.00 0.52 C ATOM 825 CD LYS A 53 -8.213 10.610 3.239 1.00 0.96 C ATOM 826 CE LYS A 53 -7.811 10.927 1.799 1.00 2.32 C ATOM 827 NZ LYS A 53 -8.080 12.332 1.435 1.00 3.06 N ATOM 0 H LYS A 53 -4.389 8.784 1.682 1.00 0.43 H new ATOM 0 HA LYS A 53 -5.016 8.264 4.518 1.00 0.39 H new ATOM 0 HB2 LYS A 53 -6.980 8.526 2.220 1.00 0.42 H new ATOM 0 HB3 LYS A 53 -7.361 7.765 3.752 1.00 0.42 H new ATOM 0 HG2 LYS A 53 -7.241 9.774 4.952 1.00 0.52 H new ATOM 0 HG3 LYS A 53 -6.151 10.524 3.803 1.00 0.52 H new ATOM 0 HD2 LYS A 53 -9.104 9.982 3.260 1.00 0.96 H new ATOM 0 HD3 LYS A 53 -8.454 11.524 3.781 1.00 0.96 H new ATOM 0 HE2 LYS A 53 -6.750 10.717 1.667 1.00 2.32 H new ATOM 0 HE3 LYS A 53 -8.353 10.269 1.120 1.00 2.32 H new ATOM 0 HZ1 LYS A 53 -7.790 12.497 0.450 1.00 3.06 H new ATOM 0 HZ2 LYS A 53 -9.097 12.528 1.535 1.00 3.06 H new ATOM 0 HZ3 LYS A 53 -7.543 12.962 2.064 1.00 3.06 H new ATOM 841 N CYS A 54 -5.459 5.793 3.871 1.00 0.34 N ATOM 842 CA CYS A 54 -5.270 4.390 3.564 1.00 0.30 C ATOM 843 C CYS A 54 -6.181 4.074 2.374 1.00 0.33 C ATOM 844 O CYS A 54 -7.323 4.527 2.361 1.00 0.42 O ATOM 845 CB CYS A 54 -5.691 3.582 4.789 1.00 0.38 C ATOM 846 SG CYS A 54 -4.979 1.913 4.753 1.00 0.60 S ATOM 0 H CYS A 54 -5.928 5.987 4.756 1.00 0.34 H new ATOM 0 HA CYS A 54 -4.236 4.149 3.319 1.00 0.30 H new ATOM 0 HB2 CYS A 54 -5.371 4.097 5.695 1.00 0.38 H new ATOM 0 HB3 CYS A 54 -6.778 3.515 4.828 1.00 0.38 H new ATOM 0 HG CYS A 54 -4.920 1.440 5.963 1.00 0.60 H new ATOM 851 N PRO A 55 -5.746 3.280 1.391 1.00 0.31 N ATOM 852 CA PRO A 55 -6.595 2.893 0.281 1.00 0.37 C ATOM 853 C PRO A 55 -7.634 1.858 0.721 1.00 0.44 C ATOM 854 O PRO A 55 -8.620 1.651 0.021 1.00 0.66 O ATOM 855 CB PRO A 55 -5.621 2.300 -0.733 1.00 0.40 C ATOM 856 CG PRO A 55 -4.627 1.596 0.168 1.00 0.48 C ATOM 857 CD PRO A 55 -4.475 2.587 1.316 1.00 0.29 C ATOM 0 HA PRO A 55 -7.166 3.728 -0.126 1.00 0.37 H new ATOM 0 HB2 PRO A 55 -6.113 1.609 -1.417 1.00 0.40 H new ATOM 0 HB3 PRO A 55 -5.147 3.069 -1.343 1.00 0.40 H new ATOM 0 HG2 PRO A 55 -5.000 0.631 0.510 1.00 0.48 H new ATOM 0 HG3 PRO A 55 -3.679 1.410 -0.338 1.00 0.48 H new ATOM 0 HD2 PRO A 55 -4.250 2.075 2.251 1.00 0.29 H new ATOM 0 HD3 PRO A 55 -3.657 3.283 1.129 1.00 0.29 H new ATOM 865 N ILE A 56 -7.406 1.182 1.854 1.00 0.38 N ATOM 866 CA ILE A 56 -8.313 0.177 2.383 1.00 0.42 C ATOM 867 C ILE A 56 -9.174 0.845 3.444 1.00 0.47 C ATOM 868 O ILE A 56 -10.354 1.098 3.222 1.00 0.59 O ATOM 869 CB ILE A 56 -7.533 -1.033 2.909 1.00 0.43 C ATOM 870 CG1 ILE A 56 -6.960 -1.776 1.693 1.00 0.46 C ATOM 871 CG2 ILE A 56 -8.447 -1.986 3.695 1.00 0.51 C ATOM 872 CD1 ILE A 56 -5.736 -2.585 2.094 1.00 0.84 C ATOM 0 H ILE A 56 -6.576 1.325 2.429 1.00 0.38 H new ATOM 0 HA ILE A 56 -8.966 -0.216 1.604 1.00 0.42 H new ATOM 0 HB ILE A 56 -6.745 -0.694 3.581 1.00 0.43 H new ATOM 0 HG12 ILE A 56 -7.718 -2.436 1.272 1.00 0.46 H new ATOM 0 HG13 ILE A 56 -6.692 -1.061 0.915 1.00 0.46 H new ATOM 0 HG21 ILE A 56 -7.865 -2.834 4.055 1.00 0.51 H new ATOM 0 HG22 ILE A 56 -8.880 -1.457 4.544 1.00 0.51 H new ATOM 0 HG23 ILE A 56 -9.245 -2.344 3.044 1.00 0.51 H new ATOM 0 HD11 ILE A 56 -5.342 -3.106 1.221 1.00 0.84 H new ATOM 0 HD12 ILE A 56 -4.973 -1.917 2.493 1.00 0.84 H new ATOM 0 HD13 ILE A 56 -6.015 -3.313 2.856 1.00 0.84 H new ATOM 884 N CYS A 57 -8.581 1.144 4.604 1.00 0.43 N ATOM 885 CA CYS A 57 -9.342 1.639 5.736 1.00 0.49 C ATOM 886 C CYS A 57 -9.825 3.086 5.504 1.00 0.42 C ATOM 887 O CYS A 57 -10.718 3.539 6.210 1.00 0.46 O ATOM 888 CB CYS A 57 -8.535 1.422 7.033 1.00 0.57 C ATOM 889 SG CYS A 57 -6.818 2.040 7.010 1.00 0.59 S ATOM 0 H CYS A 57 -7.580 1.050 4.775 1.00 0.43 H new ATOM 0 HA CYS A 57 -10.263 1.067 5.849 1.00 0.49 H new ATOM 0 HB2 CYS A 57 -9.065 1.906 7.854 1.00 0.57 H new ATOM 0 HB3 CYS A 57 -8.514 0.354 7.252 1.00 0.57 H new ATOM 0 HG CYS A 57 -6.286 1.799 5.849 1.00 0.59 H new ATOM 894 N ARG A 58 -9.315 3.791 4.481 1.00 0.40 N ATOM 895 CA ARG A 58 -9.886 5.039 3.967 1.00 0.42 C ATOM 896 C ARG A 58 -9.748 6.210 4.941 1.00 0.48 C ATOM 897 O ARG A 58 -10.467 7.197 4.812 1.00 0.63 O ATOM 898 CB ARG A 58 -11.343 4.766 3.534 1.00 0.46 C ATOM 899 CG ARG A 58 -11.711 5.373 2.177 1.00 0.57 C ATOM 900 CD ARG A 58 -11.624 6.897 2.183 1.00 1.48 C ATOM 901 NE ARG A 58 -12.318 7.465 1.017 1.00 1.95 N ATOM 902 CZ ARG A 58 -12.302 8.756 0.667 1.00 2.58 C ATOM 903 NH1 ARG A 58 -11.511 9.607 1.320 1.00 3.39 N ATOM 904 NH2 ARG A 58 -13.080 9.193 -0.324 1.00 2.93 N ATOM 0 H ARG A 58 -8.476 3.500 3.980 1.00 0.40 H new ATOM 0 HA ARG A 58 -9.315 5.362 3.096 1.00 0.42 H new ATOM 0 HB2 ARG A 58 -11.504 3.689 3.495 1.00 0.46 H new ATOM 0 HB3 ARG A 58 -12.018 5.162 4.293 1.00 0.46 H new ATOM 0 HG2 ARG A 58 -11.045 4.976 1.411 1.00 0.57 H new ATOM 0 HG3 ARG A 58 -12.723 5.070 1.908 1.00 0.57 H new ATOM 0 HD2 ARG A 58 -12.065 7.287 3.100 1.00 1.48 H new ATOM 0 HD3 ARG A 58 -10.579 7.206 2.176 1.00 1.48 H new ATOM 0 HE ARG A 58 -12.853 6.825 0.430 1.00 1.95 H new ATOM 0 HH11 ARG A 58 -10.922 9.273 2.083 1.00 3.39 H new ATOM 0 HH12 ARG A 58 -11.495 10.592 1.057 1.00 3.39 H new ATOM 0 HH21 ARG A 58 -13.690 8.542 -0.818 1.00 2.93 H new ATOM 0 HH22 ARG A 58 -13.065 10.178 -0.588 1.00 2.93 H new ATOM 918 N VAL A 59 -8.767 6.167 5.846 1.00 0.42 N ATOM 919 CA VAL A 59 -8.534 7.230 6.817 1.00 0.45 C ATOM 920 C VAL A 59 -7.105 7.703 6.753 1.00 0.39 C ATOM 921 O VAL A 59 -6.220 6.966 6.331 1.00 0.36 O ATOM 922 CB VAL A 59 -8.824 6.772 8.244 1.00 0.50 C ATOM 923 CG1 VAL A 59 -10.105 5.961 8.285 1.00 0.56 C ATOM 924 CG2 VAL A 59 -7.695 5.954 8.878 1.00 0.47 C ATOM 0 H VAL A 59 -8.111 5.389 5.923 1.00 0.42 H new ATOM 0 HA VAL A 59 -9.214 8.042 6.560 1.00 0.45 H new ATOM 0 HB VAL A 59 -8.922 7.685 8.831 1.00 0.50 H new ATOM 0 HG11 VAL A 59 -10.300 5.641 9.308 1.00 0.56 H new ATOM 0 HG12 VAL A 59 -10.935 6.573 7.932 1.00 0.56 H new ATOM 0 HG13 VAL A 59 -10.002 5.085 7.644 1.00 0.56 H new ATOM 0 HG21 VAL A 59 -7.978 5.667 9.891 1.00 0.47 H new ATOM 0 HG22 VAL A 59 -7.516 5.058 8.283 1.00 0.47 H new ATOM 0 HG23 VAL A 59 -6.786 6.554 8.912 1.00 0.47 H new ATOM 934 N ASP A 60 -6.849 8.918 7.207 1.00 0.40 N ATOM 935 CA ASP A 60 -5.515 9.440 7.172 1.00 0.36 C ATOM 936 C ASP A 60 -4.753 8.708 8.254 1.00 0.35 C ATOM 937 O ASP A 60 -5.123 8.773 9.424 1.00 0.50 O ATOM 938 CB ASP A 60 -5.488 10.952 7.419 1.00 0.47 C ATOM 939 CG ASP A 60 -6.480 11.743 6.555 1.00 0.63 C ATOM 940 OD1 ASP A 60 -7.698 11.569 6.788 1.00 1.49 O ATOM 941 OD2 ASP A 60 -6.026 12.480 5.646 1.00 2.08 O ATOM 0 H ASP A 60 -7.548 9.549 7.599 1.00 0.40 H new ATOM 0 HA ASP A 60 -5.068 9.289 6.189 1.00 0.36 H new ATOM 0 HB2 ASP A 60 -5.705 11.142 8.470 1.00 0.47 H new ATOM 0 HB3 ASP A 60 -4.481 11.323 7.230 1.00 0.47 H new ATOM 946 N ILE A 61 -3.709 7.988 7.851 1.00 0.31 N ATOM 947 CA ILE A 61 -2.888 7.196 8.740 1.00 0.40 C ATOM 948 C ILE A 61 -2.473 8.012 9.970 1.00 0.47 C ATOM 949 O ILE A 61 -2.420 7.481 11.074 1.00 0.62 O ATOM 950 CB ILE A 61 -1.701 6.622 7.962 1.00 0.49 C ATOM 951 CG1 ILE A 61 -2.178 5.924 6.672 1.00 0.57 C ATOM 952 CG2 ILE A 61 -0.994 5.606 8.850 1.00 0.65 C ATOM 953 CD1 ILE A 61 -1.904 6.789 5.444 1.00 0.59 C ATOM 0 H ILE A 61 -3.411 7.943 6.877 1.00 0.31 H new ATOM 0 HA ILE A 61 -3.461 6.352 9.124 1.00 0.40 H new ATOM 0 HB ILE A 61 -1.026 7.432 7.685 1.00 0.49 H new ATOM 0 HG12 ILE A 61 -1.671 4.965 6.565 1.00 0.57 H new ATOM 0 HG13 ILE A 61 -3.245 5.714 6.742 1.00 0.57 H new ATOM 0 HG21 ILE A 61 -0.144 5.184 8.314 1.00 0.65 H new ATOM 0 HG22 ILE A 61 -0.643 6.098 9.758 1.00 0.65 H new ATOM 0 HG23 ILE A 61 -1.688 4.808 9.114 1.00 0.65 H new ATOM 0 HD11 ILE A 61 -2.251 6.271 4.550 1.00 0.59 H new ATOM 0 HD12 ILE A 61 -2.432 7.738 5.542 1.00 0.59 H new ATOM 0 HD13 ILE A 61 -0.833 6.976 5.363 1.00 0.59 H new