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 180:sc= -6.73! USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.141 K(o=-31,f=-32) USER MOD Set 1.3: A 54 CYS SG : rot -166:sc= -5.83! USER MOD Set 1.4: A 57 CYS SG : rot -150:sc= -17.9! USER MOD Set 2.1: A 17 CYS SG : rot 33:sc= 0.978 USER MOD Set 2.2: A 20 CYS SG : rot 93:sc= -3.09! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.0339 K(o=-7.1,f=-9) USER MOD Set 2.4: A 43 CYS SG : rot -119:sc= -4.92! USER MOD Single : A 16 LYS NZ :NH3+ -138:sc= 1.01 (180deg=-1.26!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 84:sc= 0.728 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.429 X(o=0.43,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 50 THR OG1 : rot -79:sc= 0.626 USER MOD Single : A 51 ASN : amide:sc= 0.74 K(o=0.74,f=-5.4!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -154:sc= 0.57 (180deg=-0.346) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.434 -8.556 3.877 1.00 0.70 N ATOM 186 CA GLU A 14 -1.303 -8.110 2.514 1.00 0.70 C ATOM 187 C GLU A 14 -2.576 -8.535 1.795 1.00 1.12 C ATOM 188 O GLU A 14 -3.339 -9.359 2.301 1.00 2.09 O ATOM 189 CB GLU A 14 -0.032 -8.691 1.881 1.00 1.36 C ATOM 190 CG GLU A 14 -0.072 -10.225 1.815 1.00 2.09 C ATOM 191 CD GLU A 14 1.194 -10.829 1.209 1.00 2.60 C ATOM 192 OE1 GLU A 14 1.857 -10.150 0.398 1.00 3.12 O ATOM 193 OE2 GLU A 14 1.459 -12.010 1.533 1.00 3.40 O ATOM 0 HA GLU A 14 -1.193 -7.028 2.445 1.00 0.70 H new ATOM 0 HB2 GLU A 14 0.089 -8.288 0.876 1.00 1.36 H new ATOM 0 HB3 GLU A 14 0.837 -8.375 2.458 1.00 1.36 H new ATOM 0 HG2 GLU A 14 -0.213 -10.623 2.820 1.00 2.09 H new ATOM 0 HG3 GLU A 14 -0.935 -10.536 1.225 1.00 2.09 H new ATOM 200 N GLU A 15 -2.792 -7.968 0.616 1.00 0.90 N ATOM 201 CA GLU A 15 -3.734 -8.451 -0.370 1.00 1.18 C ATOM 202 C GLU A 15 -3.155 -8.106 -1.740 1.00 1.02 C ATOM 203 O GLU A 15 -1.963 -7.822 -1.859 1.00 2.23 O ATOM 204 CB GLU A 15 -5.132 -7.860 -0.123 1.00 1.85 C ATOM 205 CG GLU A 15 -6.178 -8.947 -0.401 1.00 2.38 C ATOM 206 CD GLU A 15 -7.568 -8.380 -0.683 1.00 3.30 C ATOM 207 OE1 GLU A 15 -7.990 -7.449 0.033 1.00 4.07 O ATOM 208 OE2 GLU A 15 -8.187 -8.886 -1.649 1.00 3.85 O ATOM 0 H GLU A 15 -2.296 -7.129 0.314 1.00 0.90 H new ATOM 0 HA GLU A 15 -3.873 -9.530 -0.307 1.00 1.18 H new ATOM 0 HB2 GLU A 15 -5.217 -7.507 0.905 1.00 1.85 H new ATOM 0 HB3 GLU A 15 -5.299 -7.000 -0.771 1.00 1.85 H new ATOM 0 HG2 GLU A 15 -5.855 -9.544 -1.254 1.00 2.38 H new ATOM 0 HG3 GLU A 15 -6.233 -9.619 0.456 1.00 2.38 H new ATOM 215 N LYS A 16 -3.983 -8.110 -2.784 1.00 1.20 N ATOM 216 CA LYS A 16 -3.584 -7.519 -4.049 1.00 0.87 C ATOM 217 C LYS A 16 -3.134 -6.090 -3.773 1.00 0.54 C ATOM 218 O LYS A 16 -3.710 -5.413 -2.918 1.00 0.66 O ATOM 219 CB LYS A 16 -4.705 -7.450 -5.101 1.00 1.31 C ATOM 220 CG LYS A 16 -5.462 -8.746 -5.405 1.00 1.69 C ATOM 221 CD LYS A 16 -6.491 -9.057 -4.319 1.00 2.51 C ATOM 222 CE LYS A 16 -7.717 -9.764 -4.907 1.00 3.67 C ATOM 223 NZ LYS A 16 -8.768 -9.928 -3.882 1.00 4.52 N ATOM 0 H LYS A 16 -4.921 -8.511 -2.775 1.00 1.20 H new ATOM 0 HA LYS A 16 -2.800 -8.157 -4.457 1.00 0.87 H new ATOM 0 HB2 LYS A 16 -5.430 -6.705 -4.774 1.00 1.31 H new ATOM 0 HB3 LYS A 16 -4.272 -7.086 -6.033 1.00 1.31 H new ATOM 0 HG2 LYS A 16 -5.963 -8.659 -6.369 1.00 1.69 H new ATOM 0 HG3 LYS A 16 -4.755 -9.572 -5.486 1.00 1.69 H new ATOM 0 HD2 LYS A 16 -6.037 -9.686 -3.553 1.00 2.51 H new ATOM 0 HD3 LYS A 16 -6.800 -8.133 -3.831 1.00 2.51 H new ATOM 0 HE2 LYS A 16 -8.107 -9.188 -5.746 1.00 3.67 H new ATOM 0 HE3 LYS A 16 -7.428 -10.740 -5.297 1.00 3.67 H new ATOM 0 HZ1 LYS A 16 -9.187 -10.876 -3.963 1.00 4.52 H new ATOM 0 HZ2 LYS A 16 -8.351 -9.814 -2.936 1.00 4.52 H new ATOM 0 HZ3 LYS A 16 -9.506 -9.210 -4.024 1.00 4.52 H new ATOM 237 N CYS A 17 -2.160 -5.598 -4.530 1.00 0.38 N ATOM 238 CA CYS A 17 -1.935 -4.186 -4.547 1.00 0.31 C ATOM 239 C CYS A 17 -3.180 -3.530 -5.126 1.00 0.34 C ATOM 240 O CYS A 17 -3.786 -4.001 -6.087 1.00 0.47 O ATOM 241 CB CYS A 17 -0.697 -3.836 -5.358 1.00 0.30 C ATOM 242 SG CYS A 17 -0.226 -2.101 -5.088 1.00 0.36 S ATOM 0 H CYS A 17 -1.537 -6.150 -5.119 1.00 0.38 H new ATOM 0 HA CYS A 17 -1.754 -3.820 -3.536 1.00 0.31 H new ATOM 0 HB2 CYS A 17 0.127 -4.491 -5.075 1.00 0.30 H new ATOM 0 HB3 CYS A 17 -0.889 -4.006 -6.417 1.00 0.30 H new ATOM 0 HG CYS A 17 -0.528 -1.754 -3.872 1.00 0.36 H new ATOM 247 N THR A 18 -3.551 -2.412 -4.532 1.00 0.33 N ATOM 248 CA THR A 18 -4.805 -1.758 -4.849 1.00 0.37 C ATOM 249 C THR A 18 -4.517 -0.434 -5.536 1.00 0.35 C ATOM 250 O THR A 18 -5.301 0.014 -6.363 1.00 0.42 O ATOM 251 CB THR A 18 -5.701 -1.733 -3.610 1.00 0.49 C ATOM 252 OG1 THR A 18 -7.033 -2.023 -3.969 1.00 1.48 O ATOM 253 CG2 THR A 18 -5.668 -0.396 -2.895 1.00 1.25 C ATOM 0 H THR A 18 -2.996 -1.935 -3.821 1.00 0.33 H new ATOM 0 HA THR A 18 -5.398 -2.310 -5.578 1.00 0.37 H new ATOM 0 HB THR A 18 -5.314 -2.490 -2.929 1.00 0.49 H new ATOM 0 HG1 THR A 18 -7.599 -2.006 -3.169 1.00 1.48 H new ATOM 0 HG21 THR A 18 -6.321 -0.433 -2.023 1.00 1.25 H new ATOM 0 HG22 THR A 18 -4.649 -0.179 -2.576 1.00 1.25 H new ATOM 0 HG23 THR A 18 -6.010 0.387 -3.572 1.00 1.25 H new ATOM 261 N ILE A 19 -3.343 0.150 -5.288 1.00 0.29 N ATOM 262 CA ILE A 19 -2.885 1.280 -6.057 1.00 0.31 C ATOM 263 C ILE A 19 -2.528 0.825 -7.465 1.00 0.34 C ATOM 264 O ILE A 19 -2.845 1.511 -8.431 1.00 0.43 O ATOM 265 CB ILE A 19 -1.712 1.931 -5.314 1.00 0.36 C ATOM 266 CG1 ILE A 19 -2.237 2.576 -4.021 1.00 0.42 C ATOM 267 CG2 ILE A 19 -1.033 2.995 -6.172 1.00 0.47 C ATOM 268 CD1 ILE A 19 -1.941 1.746 -2.776 1.00 0.49 C ATOM 0 H ILE A 19 -2.700 -0.151 -4.556 1.00 0.29 H new ATOM 0 HA ILE A 19 -3.665 2.034 -6.163 1.00 0.31 H new ATOM 0 HB ILE A 19 -0.976 1.161 -5.085 1.00 0.36 H new ATOM 0 HG12 ILE A 19 -1.790 3.563 -3.907 1.00 0.42 H new ATOM 0 HG13 ILE A 19 -3.314 2.722 -4.106 1.00 0.42 H new ATOM 0 HG21 ILE A 19 -0.206 3.437 -5.616 1.00 0.47 H new ATOM 0 HG22 ILE A 19 -0.653 2.538 -7.086 1.00 0.47 H new ATOM 0 HG23 ILE A 19 -1.754 3.771 -6.428 1.00 0.47 H new ATOM 0 HD11 ILE A 19 -2.337 2.255 -1.897 1.00 0.49 H new ATOM 0 HD12 ILE A 19 -2.411 0.767 -2.871 1.00 0.49 H new ATOM 0 HD13 ILE A 19 -0.863 1.622 -2.669 1.00 0.49 H new ATOM 280 N CYS A 20 -1.901 -0.347 -7.594 1.00 0.31 N ATOM 281 CA CYS A 20 -1.563 -0.864 -8.912 1.00 0.37 C ATOM 282 C CYS A 20 -2.754 -1.596 -9.545 1.00 0.33 C ATOM 283 O CYS A 20 -2.596 -2.177 -10.617 1.00 0.39 O ATOM 284 CB CYS A 20 -0.380 -1.825 -8.803 1.00 0.54 C ATOM 285 SG CYS A 20 1.069 -0.989 -8.096 1.00 0.97 S ATOM 0 H CYS A 20 -1.623 -0.943 -6.814 1.00 0.31 H new ATOM 0 HA CYS A 20 -1.299 -0.019 -9.548 1.00 0.37 H new ATOM 0 HB2 CYS A 20 -0.654 -2.676 -8.180 1.00 0.54 H new ATOM 0 HB3 CYS A 20 -0.133 -2.218 -9.789 1.00 0.54 H new ATOM 0 HG CYS A 20 1.081 -1.157 -6.807 1.00 0.97 H new ATOM 290 N LEU A 21 -3.914 -1.630 -8.873 1.00 0.31 N ATOM 291 CA LEU A 21 -5.053 -2.493 -9.196 1.00 0.38 C ATOM 292 C LEU A 21 -4.599 -3.853 -9.749 1.00 0.40 C ATOM 293 O LEU A 21 -5.012 -4.264 -10.830 1.00 0.74 O ATOM 294 CB LEU A 21 -6.055 -1.813 -10.127 1.00 0.54 C ATOM 295 CG LEU A 21 -6.905 -0.776 -9.386 1.00 0.56 C ATOM 296 CD1 LEU A 21 -6.199 0.572 -9.322 1.00 0.72 C ATOM 297 CD2 LEU A 21 -8.247 -0.605 -10.095 1.00 0.76 C ATOM 0 H LEU A 21 -4.088 -1.036 -8.062 1.00 0.31 H new ATOM 0 HA LEU A 21 -5.575 -2.680 -8.258 1.00 0.38 H new ATOM 0 HB2 LEU A 21 -5.521 -1.329 -10.945 1.00 0.54 H new ATOM 0 HB3 LEU A 21 -6.706 -2.565 -10.573 1.00 0.54 H new ATOM 0 HG LEU A 21 -7.062 -1.135 -8.369 1.00 0.56 H new ATOM 0 HD11 LEU A 21 -6.827 1.287 -8.790 1.00 0.72 H new ATOM 0 HD12 LEU A 21 -5.250 0.461 -8.797 1.00 0.72 H new ATOM 0 HD13 LEU A 21 -6.014 0.934 -10.333 1.00 0.72 H new ATOM 0 HD21 LEU A 21 -8.848 0.134 -9.564 1.00 0.76 H new ATOM 0 HD22 LEU A 21 -8.078 -0.268 -11.118 1.00 0.76 H new ATOM 0 HD23 LEU A 21 -8.775 -1.559 -10.110 1.00 0.76 H new ATOM 309 N SER A 22 -3.697 -4.531 -9.043 1.00 0.36 N ATOM 310 CA SER A 22 -3.031 -5.736 -9.530 1.00 0.47 C ATOM 311 C SER A 22 -2.502 -6.532 -8.345 1.00 0.37 C ATOM 312 O SER A 22 -2.229 -5.966 -7.294 1.00 0.39 O ATOM 313 CB SER A 22 -1.849 -5.360 -10.430 1.00 0.85 C ATOM 314 OG SER A 22 -2.295 -4.822 -11.654 1.00 1.86 O ATOM 0 H SER A 22 -3.405 -4.255 -8.105 1.00 0.36 H new ATOM 0 HA SER A 22 -3.748 -6.329 -10.098 1.00 0.47 H new ATOM 0 HB2 SER A 22 -1.215 -4.635 -9.920 1.00 0.85 H new ATOM 0 HB3 SER A 22 -1.236 -6.242 -10.618 1.00 0.85 H new ATOM 0 HG SER A 22 -2.477 -3.865 -11.544 1.00 1.86 H new ATOM 320 N ILE A 23 -2.313 -7.842 -8.494 1.00 0.44 N ATOM 321 CA ILE A 23 -1.668 -8.641 -7.473 1.00 0.45 C ATOM 322 C ILE A 23 -0.271 -8.109 -7.163 1.00 0.47 C ATOM 323 O ILE A 23 0.403 -7.553 -8.028 1.00 0.51 O ATOM 324 CB ILE A 23 -1.648 -10.091 -7.913 1.00 0.50 C ATOM 325 CG1 ILE A 23 -1.168 -10.196 -9.364 1.00 0.62 C ATOM 326 CG2 ILE A 23 -3.042 -10.711 -7.763 1.00 0.67 C ATOM 327 CD1 ILE A 23 -0.361 -11.463 -9.407 1.00 2.06 C ATOM 0 H ILE A 23 -2.602 -8.368 -9.319 1.00 0.44 H new ATOM 0 HA ILE A 23 -2.234 -8.575 -6.544 1.00 0.45 H new ATOM 0 HB ILE A 23 -0.955 -10.642 -7.277 1.00 0.50 H new ATOM 0 HG12 ILE A 23 -2.008 -10.238 -10.057 1.00 0.62 H new ATOM 0 HG13 ILE A 23 -0.565 -9.333 -9.645 1.00 0.62 H new ATOM 0 HG21 ILE A 23 -3.013 -11.753 -8.083 1.00 0.67 H new ATOM 0 HG22 ILE A 23 -3.352 -10.660 -6.719 1.00 0.67 H new ATOM 0 HG23 ILE A 23 -3.753 -10.162 -8.380 1.00 0.67 H new ATOM 0 HD11 ILE A 23 0.023 -11.616 -10.416 1.00 2.06 H new ATOM 0 HD12 ILE A 23 0.473 -11.387 -8.709 1.00 2.06 H new ATOM 0 HD13 ILE A 23 -0.993 -12.306 -9.127 1.00 2.06 H new ATOM 339 N LEU A 24 0.159 -8.282 -5.913 1.00 0.54 N ATOM 340 CA LEU A 24 1.552 -8.138 -5.567 1.00 0.64 C ATOM 341 C LEU A 24 2.363 -9.242 -6.227 1.00 0.86 C ATOM 342 O LEU A 24 1.827 -10.234 -6.718 1.00 0.91 O ATOM 343 CB LEU A 24 1.706 -8.202 -4.045 1.00 0.74 C ATOM 344 CG LEU A 24 1.375 -6.865 -3.386 1.00 0.58 C ATOM 345 CD1 LEU A 24 1.315 -7.006 -1.868 1.00 0.88 C ATOM 346 CD2 LEU A 24 2.399 -5.780 -3.724 1.00 0.65 C ATOM 0 H LEU A 24 -0.448 -8.522 -5.129 1.00 0.54 H new ATOM 0 HA LEU A 24 1.920 -7.175 -5.922 1.00 0.64 H new ATOM 0 HB2 LEU A 24 1.051 -8.976 -3.645 1.00 0.74 H new ATOM 0 HB3 LEU A 24 2.728 -8.488 -3.795 1.00 0.74 H new ATOM 0 HG LEU A 24 0.403 -6.568 -3.779 1.00 0.58 H new ATOM 0 HD11 LEU A 24 1.078 -6.040 -1.422 1.00 0.88 H new ATOM 0 HD12 LEU A 24 0.544 -7.729 -1.600 1.00 0.88 H new ATOM 0 HD13 LEU A 24 2.280 -7.350 -1.496 1.00 0.88 H new ATOM 0 HD21 LEU A 24 2.119 -4.849 -3.231 1.00 0.65 H new ATOM 0 HD22 LEU A 24 3.385 -6.090 -3.379 1.00 0.65 H new ATOM 0 HD23 LEU A 24 2.424 -5.627 -4.803 1.00 0.65 H new ATOM 410 N ASP A 29 11.360 -4.528 -3.227 1.00 0.49 N ATOM 411 CA ASP A 29 11.104 -4.395 -1.806 1.00 0.41 C ATOM 412 C ASP A 29 9.694 -3.834 -1.617 1.00 0.38 C ATOM 413 O ASP A 29 9.167 -3.107 -2.463 1.00 0.53 O ATOM 414 CB ASP A 29 12.188 -3.504 -1.188 1.00 0.60 C ATOM 415 CG ASP A 29 11.850 -3.063 0.232 1.00 1.81 C ATOM 416 OD1 ASP A 29 11.102 -2.067 0.373 1.00 3.30 O ATOM 417 OD2 ASP A 29 12.350 -3.698 1.187 1.00 2.19 O ATOM 0 HA ASP A 29 11.147 -5.358 -1.296 1.00 0.41 H new ATOM 0 HB2 ASP A 29 13.135 -4.044 -1.181 1.00 0.60 H new ATOM 0 HB3 ASP A 29 12.328 -2.623 -1.814 1.00 0.60 H new ATOM 422 N VAL A 30 9.045 -4.202 -0.515 1.00 0.47 N ATOM 423 CA VAL A 30 7.689 -3.806 -0.238 1.00 0.40 C ATOM 424 C VAL A 30 7.575 -3.209 1.140 1.00 0.44 C ATOM 425 O VAL A 30 8.487 -3.304 1.959 1.00 0.62 O ATOM 426 CB VAL A 30 6.757 -4.990 -0.424 1.00 0.38 C ATOM 427 CG1 VAL A 30 6.779 -5.391 -1.885 1.00 0.59 C ATOM 428 CG2 VAL A 30 7.131 -6.169 0.459 1.00 0.40 C ATOM 0 H VAL A 30 9.459 -4.788 0.210 1.00 0.47 H new ATOM 0 HA VAL A 30 7.392 -3.031 -0.944 1.00 0.40 H new ATOM 0 HB VAL A 30 5.753 -4.691 -0.125 1.00 0.38 H new ATOM 0 HG11 VAL A 30 6.115 -6.241 -2.039 1.00 0.59 H new ATOM 0 HG12 VAL A 30 6.444 -4.554 -2.497 1.00 0.59 H new ATOM 0 HG13 VAL A 30 7.794 -5.667 -2.171 1.00 0.59 H new ATOM 0 HG21 VAL A 30 6.433 -6.988 0.287 1.00 0.40 H new ATOM 0 HG22 VAL A 30 8.142 -6.497 0.219 1.00 0.40 H new ATOM 0 HG23 VAL A 30 7.086 -5.868 1.506 1.00 0.40 H new ATOM 438 N ARG A 31 6.450 -2.537 1.364 1.00 0.36 N ATOM 439 CA ARG A 31 6.310 -1.663 2.511 1.00 0.39 C ATOM 440 C ARG A 31 4.848 -1.464 2.861 1.00 0.37 C ATOM 441 O ARG A 31 3.991 -1.415 1.984 1.00 0.39 O ATOM 442 CB ARG A 31 6.995 -0.319 2.218 1.00 0.40 C ATOM 443 CG ARG A 31 7.956 0.137 3.322 1.00 0.50 C ATOM 444 CD ARG A 31 9.146 -0.825 3.295 1.00 1.33 C ATOM 445 NE ARG A 31 10.311 -0.384 4.068 1.00 1.76 N ATOM 446 CZ ARG A 31 11.474 -1.045 3.988 1.00 2.54 C ATOM 447 NH1 ARG A 31 11.601 -2.039 3.114 1.00 3.22 N ATOM 448 NH2 ARG A 31 12.497 -0.720 4.777 1.00 2.95 N ATOM 0 H ARG A 31 5.626 -2.584 0.764 1.00 0.36 H new ATOM 0 HA ARG A 31 6.793 -2.124 3.372 1.00 0.39 H new ATOM 0 HB2 ARG A 31 7.545 -0.398 1.280 1.00 0.40 H new ATOM 0 HB3 ARG A 31 6.231 0.445 2.076 1.00 0.40 H new ATOM 0 HG2 ARG A 31 8.283 1.162 3.151 1.00 0.50 H new ATOM 0 HG3 ARG A 31 7.465 0.118 4.295 1.00 0.50 H new ATOM 0 HD2 ARG A 31 8.821 -1.793 3.675 1.00 1.33 H new ATOM 0 HD3 ARG A 31 9.450 -0.975 2.259 1.00 1.33 H new ATOM 0 HE ARG A 31 10.236 0.434 4.673 1.00 1.76 H new ATOM 0 HH11 ARG A 31 10.817 -2.292 2.512 1.00 3.22 H new ATOM 0 HH12 ARG A 31 12.482 -2.548 3.045 1.00 3.22 H new ATOM 0 HH21 ARG A 31 12.400 0.039 5.451 1.00 2.95 H new ATOM 0 HH22 ARG A 31 13.377 -1.230 4.707 1.00 2.95 H new ATOM 462 N ARG A 32 4.557 -1.321 4.149 1.00 0.48 N ATOM 463 CA ARG A 32 3.207 -1.168 4.633 1.00 0.49 C ATOM 464 C ARG A 32 3.008 0.256 5.090 1.00 0.47 C ATOM 465 O ARG A 32 3.921 0.845 5.667 1.00 0.57 O ATOM 466 CB ARG A 32 2.975 -2.185 5.756 1.00 0.59 C ATOM 467 CG ARG A 32 3.695 -1.829 7.063 1.00 0.89 C ATOM 468 CD ARG A 32 3.776 -3.072 7.944 1.00 1.50 C ATOM 469 NE ARG A 32 4.160 -2.731 9.319 1.00 2.19 N ATOM 470 CZ ARG A 32 4.995 -3.396 10.126 1.00 2.30 C ATOM 471 NH1 ARG A 32 5.676 -4.455 9.695 1.00 2.62 N ATOM 472 NH2 ARG A 32 5.138 -2.998 11.387 1.00 3.03 N ATOM 0 H ARG A 32 5.263 -1.309 4.885 1.00 0.48 H new ATOM 0 HA ARG A 32 2.476 -1.363 3.849 1.00 0.49 H new ATOM 0 HB2 ARG A 32 1.905 -2.263 5.949 1.00 0.59 H new ATOM 0 HB3 ARG A 32 3.311 -3.167 5.421 1.00 0.59 H new ATOM 0 HG2 ARG A 32 4.696 -1.453 6.850 1.00 0.89 H new ATOM 0 HG3 ARG A 32 3.160 -1.034 7.583 1.00 0.89 H new ATOM 0 HD2 ARG A 32 2.811 -3.579 7.949 1.00 1.50 H new ATOM 0 HD3 ARG A 32 4.501 -3.770 7.525 1.00 1.50 H new ATOM 0 HE ARG A 32 3.740 -1.886 9.706 1.00 2.19 H new ATOM 0 HH11 ARG A 32 5.567 -4.774 8.732 1.00 2.62 H new ATOM 0 HH12 ARG A 32 6.307 -4.947 10.327 1.00 2.62 H new ATOM 0 HH21 ARG A 32 4.614 -2.193 11.730 1.00 3.03 H new ATOM 0 HH22 ARG A 32 5.772 -3.498 12.011 1.00 3.03 H new ATOM 486 N LEU A 33 1.823 0.813 4.850 1.00 0.47 N ATOM 487 CA LEU A 33 1.490 2.027 5.579 1.00 0.45 C ATOM 488 C LEU A 33 1.224 1.604 7.021 1.00 0.69 C ATOM 489 O LEU A 33 0.506 0.626 7.228 1.00 1.05 O ATOM 490 CB LEU A 33 0.344 2.865 4.989 1.00 0.59 C ATOM 491 CG LEU A 33 -0.392 2.299 3.788 1.00 0.56 C ATOM 492 CD1 LEU A 33 -1.426 1.295 4.279 1.00 1.15 C ATOM 493 CD2 LEU A 33 -1.057 3.431 3.012 1.00 1.00 C ATOM 0 H LEU A 33 1.118 0.468 4.198 1.00 0.47 H new ATOM 0 HA LEU A 33 2.331 2.717 5.506 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -0.386 3.040 5.779 1.00 0.59 H new ATOM 0 HB3 LEU A 33 0.749 3.837 4.708 1.00 0.59 H new ATOM 0 HG LEU A 33 0.305 1.795 3.119 1.00 0.56 H new ATOM 0 HD11 LEU A 33 -1.963 0.880 3.426 1.00 1.15 H new ATOM 0 HD12 LEU A 33 -0.925 0.491 4.819 1.00 1.15 H new ATOM 0 HD13 LEU A 33 -2.131 1.794 4.944 1.00 1.15 H new ATOM 0 HD21 LEU A 33 -1.584 3.021 2.151 1.00 1.00 H new ATOM 0 HD22 LEU A 33 -1.766 3.948 3.659 1.00 1.00 H new ATOM 0 HD23 LEU A 33 -0.297 4.134 2.671 1.00 1.00 H new ATOM 505 N PRO A 34 1.729 2.337 8.024 1.00 0.78 N ATOM 506 CA PRO A 34 1.602 1.972 9.434 1.00 1.09 C ATOM 507 C PRO A 34 0.159 2.021 9.962 1.00 0.92 C ATOM 508 O PRO A 34 -0.065 1.782 11.143 1.00 1.09 O ATOM 509 CB PRO A 34 2.540 2.924 10.186 1.00 1.40 C ATOM 510 CG PRO A 34 2.649 4.136 9.263 1.00 1.25 C ATOM 511 CD PRO A 34 2.566 3.513 7.871 1.00 0.92 C ATOM 0 HA PRO A 34 1.880 0.929 9.585 1.00 1.09 H new ATOM 0 HB2 PRO A 34 2.134 3.198 11.160 1.00 1.40 H new ATOM 0 HB3 PRO A 34 3.514 2.468 10.364 1.00 1.40 H new ATOM 0 HG2 PRO A 34 1.843 4.849 9.435 1.00 1.25 H new ATOM 0 HG3 PRO A 34 3.586 4.673 9.410 1.00 1.25 H new ATOM 0 HD2 PRO A 34 2.135 4.211 7.153 1.00 0.92 H new ATOM 0 HD3 PRO A 34 3.556 3.245 7.501 1.00 0.92 H new ATOM 519 N CYS A 35 -0.823 2.267 9.088 1.00 0.72 N ATOM 520 CA CYS A 35 -2.214 1.890 9.291 1.00 0.81 C ATOM 521 C CYS A 35 -2.286 0.418 9.727 1.00 0.95 C ATOM 522 O CYS A 35 -2.895 0.110 10.746 1.00 1.22 O ATOM 523 CB CYS A 35 -2.934 2.100 7.953 1.00 0.77 C ATOM 524 SG CYS A 35 -4.563 1.299 7.902 1.00 1.37 S ATOM 0 H CYS A 35 -0.662 2.745 8.201 1.00 0.72 H new ATOM 0 HA CYS A 35 -2.684 2.491 10.070 1.00 0.81 H new ATOM 0 HB2 CYS A 35 -3.053 3.168 7.773 1.00 0.77 H new ATOM 0 HB3 CYS A 35 -2.315 1.708 7.146 1.00 0.77 H new ATOM 0 HG CYS A 35 -5.122 1.525 6.750 1.00 1.37 H new ATOM 529 N MET A 36 -1.727 -0.484 8.909 1.00 0.83 N ATOM 530 CA MET A 36 -1.795 -1.936 9.031 1.00 0.83 C ATOM 531 C MET A 36 -1.371 -2.575 7.709 1.00 0.57 C ATOM 532 O MET A 36 -0.585 -3.519 7.684 1.00 0.67 O ATOM 533 CB MET A 36 -3.214 -2.426 9.385 1.00 1.14 C ATOM 534 CG MET A 36 -3.330 -2.901 10.835 1.00 1.63 C ATOM 535 SD MET A 36 -5.009 -3.401 11.295 1.00 2.63 S ATOM 536 CE MET A 36 -4.686 -3.917 12.999 1.00 3.58 C ATOM 0 H MET A 36 -1.183 -0.195 8.096 1.00 0.83 H new ATOM 0 HA MET A 36 -1.125 -2.228 9.840 1.00 0.83 H new ATOM 0 HB2 MET A 36 -3.926 -1.619 9.213 1.00 1.14 H new ATOM 0 HB3 MET A 36 -3.490 -3.242 8.717 1.00 1.14 H new ATOM 0 HG2 MET A 36 -2.653 -3.741 10.990 1.00 1.63 H new ATOM 0 HG3 MET A 36 -3.002 -2.101 11.499 1.00 1.63 H new ATOM 0 HE1 MET A 36 -5.613 -4.263 13.456 1.00 3.58 H new ATOM 0 HE2 MET A 36 -3.956 -4.727 13.002 1.00 3.58 H new ATOM 0 HE3 MET A 36 -4.294 -3.073 13.567 1.00 3.58 H new ATOM 546 N HIS A 37 -1.993 -2.114 6.621 1.00 0.52 N ATOM 547 CA HIS A 37 -2.012 -2.827 5.351 1.00 0.51 C ATOM 548 C HIS A 37 -0.696 -2.670 4.589 1.00 0.44 C ATOM 549 O HIS A 37 -0.091 -1.596 4.565 1.00 0.59 O ATOM 550 CB HIS A 37 -3.175 -2.323 4.485 1.00 0.66 C ATOM 551 CG HIS A 37 -4.531 -2.422 5.158 1.00 0.73 C ATOM 552 ND1 HIS A 37 -5.275 -1.410 5.794 1.00 0.71 N ATOM 553 CD2 HIS A 37 -5.204 -3.602 5.293 1.00 0.85 C ATOM 554 CE1 HIS A 37 -6.340 -2.028 6.326 1.00 0.75 C ATOM 555 NE2 HIS A 37 -6.332 -3.340 6.033 1.00 0.85 N ATOM 0 H HIS A 37 -2.500 -1.229 6.601 1.00 0.52 H new ATOM 0 HA HIS A 37 -2.146 -3.886 5.570 1.00 0.51 H new ATOM 0 HB2 HIS A 37 -2.990 -1.283 4.215 1.00 0.66 H new ATOM 0 HB3 HIS A 37 -3.198 -2.894 3.557 1.00 0.66 H new ATOM 0 HD2 HIS A 37 -4.906 -4.560 4.894 1.00 0.85 H new ATOM 0 HE1 HIS A 37 -7.103 -1.537 6.912 1.00 0.75 H new ATOM 0 HE2 HIS A 37 -7.039 -4.021 6.311 1.00 0.85 H new ATOM 563 N LEU A 38 -0.294 -3.740 3.909 1.00 0.40 N ATOM 564 CA LEU A 38 0.934 -3.790 3.126 1.00 0.38 C ATOM 565 C LEU A 38 0.639 -3.482 1.668 1.00 0.28 C ATOM 566 O LEU A 38 -0.412 -3.849 1.148 1.00 0.29 O ATOM 567 CB LEU A 38 1.614 -5.153 3.276 1.00 0.50 C ATOM 568 CG LEU A 38 2.949 -5.295 2.527 1.00 0.53 C ATOM 569 CD1 LEU A 38 3.918 -6.184 3.307 1.00 0.92 C ATOM 570 CD2 LEU A 38 2.778 -5.929 1.142 1.00 0.94 C ATOM 0 H LEU A 38 -0.823 -4.612 3.887 1.00 0.40 H new ATOM 0 HA LEU A 38 1.621 -3.032 3.502 1.00 0.38 H new ATOM 0 HB2 LEU A 38 1.786 -5.342 4.335 1.00 0.50 H new ATOM 0 HB3 LEU A 38 0.931 -5.925 2.921 1.00 0.50 H new ATOM 0 HG LEU A 38 3.337 -4.282 2.422 1.00 0.53 H new ATOM 0 HD11 LEU A 38 4.856 -6.270 2.758 1.00 0.92 H new ATOM 0 HD12 LEU A 38 4.110 -5.743 4.285 1.00 0.92 H new ATOM 0 HD13 LEU A 38 3.481 -7.174 3.435 1.00 0.92 H new ATOM 0 HD21 LEU A 38 3.750 -6.007 0.655 1.00 0.94 H new ATOM 0 HD22 LEU A 38 2.345 -6.924 1.248 1.00 0.94 H new ATOM 0 HD23 LEU A 38 2.117 -5.308 0.537 1.00 0.94 H new ATOM 582 N PHE A 39 1.612 -2.860 1.007 1.00 0.24 N ATOM 583 CA PHE A 39 1.611 -2.621 -0.433 1.00 0.24 C ATOM 584 C PHE A 39 3.019 -2.766 -1.005 1.00 0.24 C ATOM 585 O PHE A 39 3.958 -3.098 -0.286 1.00 0.27 O ATOM 586 CB PHE A 39 1.031 -1.228 -0.720 1.00 0.23 C ATOM 587 CG PHE A 39 -0.473 -1.193 -0.584 1.00 0.23 C ATOM 588 CD1 PHE A 39 -1.237 -2.043 -1.400 1.00 1.39 C ATOM 589 CD2 PHE A 39 -1.104 -0.375 0.369 1.00 1.47 C ATOM 590 CE1 PHE A 39 -2.632 -2.086 -1.272 1.00 1.37 C ATOM 591 CE2 PHE A 39 -2.505 -0.401 0.483 1.00 1.52 C ATOM 592 CZ PHE A 39 -3.265 -1.241 -0.351 1.00 0.34 C ATOM 0 H PHE A 39 2.445 -2.499 1.471 1.00 0.24 H new ATOM 0 HA PHE A 39 0.984 -3.367 -0.922 1.00 0.24 H new ATOM 0 HB2 PHE A 39 1.472 -0.505 -0.034 1.00 0.23 H new ATOM 0 HB3 PHE A 39 1.309 -0.922 -1.728 1.00 0.23 H new ATOM 0 HD1 PHE A 39 -0.746 -2.668 -2.131 1.00 1.39 H new ATOM 0 HD2 PHE A 39 -0.518 0.268 1.008 1.00 1.47 H new ATOM 0 HE1 PHE A 39 -3.214 -2.765 -1.878 1.00 1.37 H new ATOM 0 HE2 PHE A 39 -2.998 0.225 1.212 1.00 1.52 H new ATOM 0 HZ PHE A 39 -4.343 -1.235 -0.281 1.00 0.34 H new ATOM 602 N HIS A 40 3.195 -2.516 -2.309 1.00 0.24 N ATOM 603 CA HIS A 40 4.542 -2.303 -2.809 1.00 0.26 C ATOM 604 C HIS A 40 5.112 -1.075 -2.106 1.00 0.24 C ATOM 605 O HIS A 40 4.378 -0.138 -1.809 1.00 0.23 O ATOM 606 CB HIS A 40 4.596 -2.034 -4.316 1.00 0.38 C ATOM 607 CG HIS A 40 4.148 -3.113 -5.266 1.00 0.37 C ATOM 608 ND1 HIS A 40 3.022 -3.042 -6.097 1.00 0.45 N ATOM 609 CD2 HIS A 40 4.949 -4.139 -5.683 1.00 0.58 C ATOM 610 CE1 HIS A 40 3.172 -4.027 -6.994 1.00 0.69 C ATOM 611 NE2 HIS A 40 4.307 -4.707 -6.763 1.00 0.77 N ATOM 0 H HIS A 40 2.451 -2.459 -3.004 1.00 0.24 H new ATOM 0 HA HIS A 40 5.108 -3.214 -2.614 1.00 0.26 H new ATOM 0 HB2 HIS A 40 3.991 -1.149 -4.514 1.00 0.38 H new ATOM 0 HB3 HIS A 40 5.625 -1.780 -4.568 1.00 0.38 H new ATOM 0 HD2 HIS A 40 5.892 -4.443 -5.254 1.00 0.58 H new ATOM 0 HE1 HIS A 40 2.477 -4.244 -7.792 1.00 0.69 H new ATOM 0 HE2 HIS A 40 4.639 -5.510 -7.298 1.00 0.77 H new ATOM 619 N GLN A 41 6.426 -1.032 -1.922 1.00 0.28 N ATOM 620 CA GLN A 41 7.110 0.125 -1.369 1.00 0.30 C ATOM 621 C GLN A 41 6.890 1.321 -2.276 1.00 0.33 C ATOM 622 O GLN A 41 6.364 2.347 -1.855 1.00 0.34 O ATOM 623 CB GLN A 41 8.595 -0.235 -1.244 1.00 0.33 C ATOM 624 CG GLN A 41 9.541 0.909 -0.847 1.00 0.41 C ATOM 625 CD GLN A 41 10.715 0.931 -1.820 1.00 1.06 C ATOM 626 OE1 GLN A 41 10.890 1.884 -2.569 1.00 2.06 O ATOM 627 NE2 GLN A 41 11.462 -0.162 -1.862 1.00 1.83 N ATOM 0 H GLN A 41 7.049 -1.805 -2.155 1.00 0.28 H new ATOM 0 HA GLN A 41 6.723 0.391 -0.385 1.00 0.30 H new ATOM 0 HB2 GLN A 41 8.693 -1.032 -0.507 1.00 0.33 H new ATOM 0 HB3 GLN A 41 8.930 -0.641 -2.198 1.00 0.33 H new ATOM 0 HG2 GLN A 41 9.013 1.862 -0.871 1.00 0.41 H new ATOM 0 HG3 GLN A 41 9.898 0.768 0.173 1.00 0.41 H new ATOM 0 HE21 GLN A 41 11.278 -0.931 -1.217 1.00 1.83 H new ATOM 0 HE22 GLN A 41 12.221 -0.235 -2.539 1.00 1.83 H new ATOM 636 N VAL A 42 7.242 1.158 -3.546 1.00 0.36 N ATOM 637 CA VAL A 42 7.094 2.218 -4.537 1.00 0.40 C ATOM 638 C VAL A 42 5.664 2.743 -4.591 1.00 0.42 C ATOM 639 O VAL A 42 5.418 3.906 -4.909 1.00 0.49 O ATOM 640 CB VAL A 42 7.572 1.686 -5.894 1.00 0.49 C ATOM 641 CG1 VAL A 42 6.528 0.841 -6.634 1.00 0.70 C ATOM 642 CG2 VAL A 42 8.054 2.825 -6.795 1.00 0.87 C ATOM 0 H VAL A 42 7.636 0.293 -3.917 1.00 0.36 H new ATOM 0 HA VAL A 42 7.709 3.072 -4.255 1.00 0.40 H new ATOM 0 HB VAL A 42 8.405 1.022 -5.664 1.00 0.49 H new ATOM 0 HG11 VAL A 42 6.941 0.502 -7.584 1.00 0.70 H new ATOM 0 HG12 VAL A 42 6.261 -0.023 -6.025 1.00 0.70 H new ATOM 0 HG13 VAL A 42 5.638 1.443 -6.819 1.00 0.70 H new ATOM 0 HG21 VAL A 42 8.387 2.418 -7.750 1.00 0.87 H new ATOM 0 HG22 VAL A 42 7.236 3.526 -6.964 1.00 0.87 H new ATOM 0 HG23 VAL A 42 8.883 3.344 -6.313 1.00 0.87 H new ATOM 652 N CYS A 43 4.712 1.868 -4.275 1.00 0.37 N ATOM 653 CA CYS A 43 3.321 2.267 -4.301 1.00 0.38 C ATOM 654 C CYS A 43 2.976 3.052 -3.049 1.00 0.40 C ATOM 655 O CYS A 43 2.242 4.024 -3.144 1.00 0.44 O ATOM 656 CB CYS A 43 2.431 1.044 -4.312 1.00 0.31 C ATOM 657 SG CYS A 43 2.405 0.348 -5.991 1.00 0.31 S ATOM 0 H CYS A 43 4.880 0.899 -4.004 1.00 0.37 H new ATOM 0 HA CYS A 43 3.166 2.873 -5.194 1.00 0.38 H new ATOM 0 HB2 CYS A 43 2.800 0.303 -3.603 1.00 0.31 H new ATOM 0 HB3 CYS A 43 1.421 1.310 -3.999 1.00 0.31 H new ATOM 0 HG CYS A 43 1.188 0.359 -6.447 1.00 0.31 H new ATOM 662 N VAL A 44 3.432 2.626 -1.870 1.00 0.39 N ATOM 663 CA VAL A 44 3.125 3.334 -0.643 1.00 0.39 C ATOM 664 C VAL A 44 3.617 4.772 -0.774 1.00 0.40 C ATOM 665 O VAL A 44 3.009 5.683 -0.220 1.00 0.39 O ATOM 666 CB VAL A 44 3.732 2.566 0.547 1.00 0.44 C ATOM 667 CG1 VAL A 44 5.013 3.180 1.112 1.00 0.50 C ATOM 668 CG2 VAL A 44 2.689 2.434 1.652 1.00 0.45 C ATOM 0 H VAL A 44 4.013 1.796 -1.747 1.00 0.39 H new ATOM 0 HA VAL A 44 2.052 3.385 -0.458 1.00 0.39 H new ATOM 0 HB VAL A 44 4.020 1.588 0.160 1.00 0.44 H new ATOM 0 HG11 VAL A 44 5.370 2.575 1.945 1.00 0.50 H new ATOM 0 HG12 VAL A 44 5.776 3.211 0.334 1.00 0.50 H new ATOM 0 HG13 VAL A 44 4.808 4.192 1.460 1.00 0.50 H new ATOM 0 HG21 VAL A 44 3.118 1.891 2.494 1.00 0.45 H new ATOM 0 HG22 VAL A 44 2.379 3.426 1.980 1.00 0.45 H new ATOM 0 HG23 VAL A 44 1.824 1.891 1.273 1.00 0.45 H new ATOM 678 N ASP A 45 4.701 4.952 -1.532 1.00 0.44 N ATOM 679 CA ASP A 45 5.292 6.257 -1.805 1.00 0.48 C ATOM 680 C ASP A 45 4.365 7.086 -2.689 1.00 0.47 C ATOM 681 O ASP A 45 3.763 8.053 -2.229 1.00 0.46 O ATOM 682 CB ASP A 45 6.671 6.092 -2.456 1.00 0.52 C ATOM 683 CG ASP A 45 7.149 7.415 -3.052 1.00 0.59 C ATOM 684 OD1 ASP A 45 7.405 8.335 -2.249 1.00 1.73 O ATOM 685 OD2 ASP A 45 7.206 7.491 -4.300 1.00 1.57 O ATOM 0 H ASP A 45 5.198 4.181 -1.979 1.00 0.44 H new ATOM 0 HA ASP A 45 5.423 6.787 -0.862 1.00 0.48 H new ATOM 0 HB2 ASP A 45 7.389 5.741 -1.715 1.00 0.52 H new ATOM 0 HB3 ASP A 45 6.622 5.333 -3.236 1.00 0.52 H new ATOM 690 N GLN A 46 4.217 6.714 -3.961 1.00 0.49 N ATOM 691 CA GLN A 46 3.453 7.524 -4.907 1.00 0.51 C ATOM 692 C GLN A 46 1.994 7.676 -4.459 1.00 0.44 C ATOM 693 O GLN A 46 1.307 8.634 -4.820 1.00 0.47 O ATOM 694 CB GLN A 46 3.560 6.919 -6.311 1.00 0.56 C ATOM 695 CG GLN A 46 5.018 6.972 -6.788 1.00 1.31 C ATOM 696 CD GLN A 46 5.202 6.418 -8.195 1.00 1.63 C ATOM 697 OE1 GLN A 46 4.280 6.382 -9.002 1.00 1.45 O ATOM 698 NE2 GLN A 46 6.413 5.985 -8.522 1.00 2.96 N ATOM 0 H GLN A 46 4.614 5.862 -4.357 1.00 0.49 H new ATOM 0 HA GLN A 46 3.876 8.528 -4.935 1.00 0.51 H new ATOM 0 HB2 GLN A 46 3.208 5.887 -6.301 1.00 0.56 H new ATOM 0 HB3 GLN A 46 2.921 7.467 -7.003 1.00 0.56 H new ATOM 0 HG2 GLN A 46 5.366 8.004 -6.761 1.00 1.31 H new ATOM 0 HG3 GLN A 46 5.642 6.407 -6.096 1.00 1.31 H new ATOM 0 HE21 GLN A 46 7.170 6.022 -7.839 1.00 2.96 H new ATOM 0 HE22 GLN A 46 6.587 5.615 -9.457 1.00 2.96 H new ATOM 707 N TRP A 47 1.513 6.741 -3.644 1.00 0.40 N ATOM 708 CA TRP A 47 0.222 6.850 -3.011 1.00 0.38 C ATOM 709 C TRP A 47 0.213 7.971 -1.987 1.00 0.40 C ATOM 710 O TRP A 47 -0.586 8.882 -2.123 1.00 0.44 O ATOM 711 CB TRP A 47 -0.173 5.524 -2.383 1.00 0.36 C ATOM 712 CG TRP A 47 -1.595 5.495 -1.962 1.00 0.38 C ATOM 713 CD1 TRP A 47 -2.050 5.284 -0.710 1.00 0.50 C ATOM 714 CD2 TRP A 47 -2.769 5.738 -2.790 1.00 0.37 C ATOM 715 NE1 TRP A 47 -3.425 5.323 -0.729 1.00 0.54 N ATOM 716 CE2 TRP A 47 -3.915 5.489 -1.997 1.00 0.45 C ATOM 717 CE3 TRP A 47 -2.996 6.137 -4.123 1.00 0.39 C ATOM 718 CZ2 TRP A 47 -5.213 5.527 -2.504 1.00 0.50 C ATOM 719 CZ3 TRP A 47 -4.301 6.279 -4.624 1.00 0.47 C ATOM 720 CH2 TRP A 47 -5.415 5.931 -3.835 1.00 0.52 C ATOM 0 H TRP A 47 2.018 5.886 -3.409 1.00 0.40 H new ATOM 0 HA TRP A 47 -0.517 7.097 -3.773 1.00 0.38 H new ATOM 0 HB2 TRP A 47 0.008 4.720 -3.096 1.00 0.36 H new ATOM 0 HB3 TRP A 47 0.462 5.332 -1.518 1.00 0.36 H new ATOM 0 HD1 TRP A 47 -1.437 5.113 0.162 1.00 0.50 H new ATOM 0 HE1 TRP A 47 -4.010 5.238 0.102 1.00 0.54 H new ATOM 0 HE3 TRP A 47 -2.154 6.337 -4.769 1.00 0.39 H new ATOM 0 HZ2 TRP A 47 -6.052 5.250 -1.883 1.00 0.50 H new ATOM 0 HZ3 TRP A 47 -4.452 6.659 -5.624 1.00 0.47 H new ATOM 0 HH2 TRP A 47 -6.412 5.974 -4.248 1.00 0.52 H new ATOM 731 N LEU A 48 1.105 7.944 -0.999 1.00 0.42 N ATOM 732 CA LEU A 48 1.297 9.027 -0.045 1.00 0.43 C ATOM 733 C LEU A 48 1.357 10.397 -0.727 1.00 0.46 C ATOM 734 O LEU A 48 0.809 11.368 -0.206 1.00 0.49 O ATOM 735 CB LEU A 48 2.575 8.749 0.760 1.00 0.38 C ATOM 736 CG LEU A 48 2.282 8.131 2.129 1.00 0.42 C ATOM 737 CD1 LEU A 48 3.585 7.615 2.740 1.00 0.43 C ATOM 738 CD2 LEU A 48 1.661 9.154 3.085 1.00 0.57 C ATOM 0 H LEU A 48 1.726 7.151 -0.838 1.00 0.42 H new ATOM 0 HA LEU A 48 0.438 9.062 0.625 1.00 0.43 H new ATOM 0 HB2 LEU A 48 3.219 8.078 0.192 1.00 0.38 H new ATOM 0 HB3 LEU A 48 3.125 9.680 0.895 1.00 0.38 H new ATOM 0 HG LEU A 48 1.573 7.316 1.985 1.00 0.42 H new ATOM 0 HD11 LEU A 48 3.380 7.174 3.715 1.00 0.43 H new ATOM 0 HD12 LEU A 48 4.020 6.860 2.085 1.00 0.43 H new ATOM 0 HD13 LEU A 48 4.285 8.442 2.856 1.00 0.43 H new ATOM 0 HD21 LEU A 48 1.466 8.681 4.047 1.00 0.57 H new ATOM 0 HD22 LEU A 48 2.350 9.988 3.223 1.00 0.57 H new ATOM 0 HD23 LEU A 48 0.725 9.522 2.666 1.00 0.57 H new ATOM 750 N ILE A 49 2.025 10.490 -1.880 1.00 0.52 N ATOM 751 CA ILE A 49 2.088 11.704 -2.674 1.00 0.57 C ATOM 752 C ILE A 49 0.687 12.144 -3.117 1.00 0.54 C ATOM 753 O ILE A 49 0.392 13.337 -3.095 1.00 0.67 O ATOM 754 CB ILE A 49 3.040 11.482 -3.862 1.00 0.68 C ATOM 755 CG1 ILE A 49 4.471 11.170 -3.408 1.00 0.81 C ATOM 756 CG2 ILE A 49 3.013 12.655 -4.845 1.00 0.71 C ATOM 757 CD1 ILE A 49 5.183 12.380 -2.830 1.00 0.84 C ATOM 0 H ILE A 49 2.541 9.710 -2.287 1.00 0.52 H new ATOM 0 HA ILE A 49 2.485 12.519 -2.070 1.00 0.57 H new ATOM 0 HB ILE A 49 2.671 10.603 -4.391 1.00 0.68 H new ATOM 0 HG12 ILE A 49 4.445 10.378 -2.660 1.00 0.81 H new ATOM 0 HG13 ILE A 49 5.041 10.789 -4.255 1.00 0.81 H new ATOM 0 HG21 ILE A 49 3.700 12.456 -5.668 1.00 0.71 H new ATOM 0 HG22 ILE A 49 2.003 12.778 -5.237 1.00 0.71 H new ATOM 0 HG23 ILE A 49 3.317 13.567 -4.331 1.00 0.71 H new ATOM 0 HD11 ILE A 49 6.191 12.098 -2.526 1.00 0.84 H new ATOM 0 HD12 ILE A 49 5.237 13.165 -3.584 1.00 0.84 H new ATOM 0 HD13 ILE A 49 4.632 12.747 -1.964 1.00 0.84 H new ATOM 769 N THR A 50 -0.169 11.216 -3.558 1.00 0.50 N ATOM 770 CA THR A 50 -1.508 11.539 -4.019 1.00 0.60 C ATOM 771 C THR A 50 -2.506 11.440 -2.861 1.00 0.48 C ATOM 772 O THR A 50 -2.955 12.455 -2.331 1.00 0.59 O ATOM 773 CB THR A 50 -1.875 10.625 -5.199 1.00 0.73 C ATOM 774 OG1 THR A 50 -1.569 9.271 -4.926 1.00 1.73 O ATOM 775 CG2 THR A 50 -1.110 11.038 -6.458 1.00 2.00 C ATOM 0 H THR A 50 0.055 10.222 -3.602 1.00 0.50 H new ATOM 0 HA THR A 50 -1.545 12.568 -4.376 1.00 0.60 H new ATOM 0 HB THR A 50 -2.949 10.729 -5.354 1.00 0.73 H new ATOM 0 HG1 THR A 50 -0.609 9.121 -5.052 1.00 1.73 H new ATOM 0 HG21 THR A 50 -1.383 10.379 -7.282 1.00 2.00 H new ATOM 0 HG22 THR A 50 -1.363 12.066 -6.716 1.00 2.00 H new ATOM 0 HG23 THR A 50 -0.038 10.963 -6.274 1.00 2.00 H new ATOM 783 N ASN A 51 -2.896 10.226 -2.476 1.00 0.36 N ATOM 784 CA ASN A 51 -3.812 10.014 -1.371 1.00 0.35 C ATOM 785 C ASN A 51 -3.058 9.989 -0.041 1.00 0.41 C ATOM 786 O ASN A 51 -2.346 9.035 0.264 1.00 0.92 O ATOM 787 CB ASN A 51 -4.542 8.679 -1.538 1.00 0.65 C ATOM 788 CG ASN A 51 -5.839 8.675 -0.752 1.00 1.89 C ATOM 789 OD1 ASN A 51 -5.987 9.410 0.215 1.00 3.06 O ATOM 790 ND2 ASN A 51 -6.813 7.879 -1.166 1.00 2.47 N ATOM 0 H ASN A 51 -2.582 9.366 -2.925 1.00 0.36 H new ATOM 0 HA ASN A 51 -4.528 10.835 -1.370 1.00 0.35 H new ATOM 0 HB2 ASN A 51 -4.750 8.502 -2.593 1.00 0.65 H new ATOM 0 HB3 ASN A 51 -3.903 7.864 -1.198 1.00 0.65 H new ATOM 0 HD21 ASN A 51 -7.708 7.871 -0.676 1.00 2.47 H new ATOM 0 HD22 ASN A 51 -6.668 7.274 -1.975 1.00 2.47 H new ATOM 797 N LYS A 52 -3.293 10.967 0.833 1.00 0.48 N ATOM 798 CA LYS A 52 -2.746 10.909 2.188 1.00 0.54 C ATOM 799 C LYS A 52 -3.618 10.054 3.117 1.00 0.49 C ATOM 800 O LYS A 52 -3.580 10.230 4.333 1.00 0.48 O ATOM 801 CB LYS A 52 -2.543 12.332 2.724 1.00 0.77 C ATOM 802 CG LYS A 52 -1.488 13.043 1.869 1.00 1.77 C ATOM 803 CD LYS A 52 -1.115 14.408 2.446 1.00 2.12 C ATOM 804 CE LYS A 52 -0.006 15.002 1.571 1.00 3.25 C ATOM 805 NZ LYS A 52 0.480 16.296 2.094 1.00 4.26 N ATOM 0 H LYS A 52 -3.850 11.797 0.632 1.00 0.48 H new ATOM 0 HA LYS A 52 -1.774 10.417 2.154 1.00 0.54 H new ATOM 0 HB2 LYS A 52 -3.483 12.882 2.696 1.00 0.77 H new ATOM 0 HB3 LYS A 52 -2.224 12.300 3.766 1.00 0.77 H new ATOM 0 HG2 LYS A 52 -0.596 12.421 1.801 1.00 1.77 H new ATOM 0 HG3 LYS A 52 -1.867 13.168 0.855 1.00 1.77 H new ATOM 0 HD2 LYS A 52 -1.984 15.066 2.460 1.00 2.12 H new ATOM 0 HD3 LYS A 52 -0.775 14.307 3.477 1.00 2.12 H new ATOM 0 HE2 LYS A 52 0.825 14.299 1.513 1.00 3.25 H new ATOM 0 HE3 LYS A 52 -0.379 15.139 0.556 1.00 3.25 H new ATOM 0 HZ1 LYS A 52 1.229 16.662 1.472 1.00 4.26 H new ATOM 0 HZ2 LYS A 52 -0.307 16.975 2.125 1.00 4.26 H new ATOM 0 HZ3 LYS A 52 0.860 16.162 3.053 1.00 4.26 H new ATOM 819 N LYS A 53 -4.388 9.104 2.581 1.00 0.49 N ATOM 820 CA LYS A 53 -5.240 8.216 3.347 1.00 0.45 C ATOM 821 C LYS A 53 -4.994 6.796 2.882 1.00 0.48 C ATOM 822 O LYS A 53 -4.539 6.560 1.760 1.00 0.57 O ATOM 823 CB LYS A 53 -6.723 8.582 3.177 1.00 0.48 C ATOM 824 CG LYS A 53 -6.997 10.093 3.228 1.00 0.79 C ATOM 825 CD LYS A 53 -8.503 10.369 3.124 1.00 1.10 C ATOM 826 CE LYS A 53 -9.112 10.621 4.505 1.00 1.84 C ATOM 827 NZ LYS A 53 -8.847 11.997 4.971 1.00 2.52 N ATOM 0 H LYS A 53 -4.431 8.934 1.576 1.00 0.49 H new ATOM 0 HA LYS A 53 -5.000 8.313 4.406 1.00 0.45 H new ATOM 0 HB2 LYS A 53 -7.078 8.190 2.224 1.00 0.48 H new ATOM 0 HB3 LYS A 53 -7.301 8.090 3.959 1.00 0.48 H new ATOM 0 HG2 LYS A 53 -6.608 10.508 4.158 1.00 0.79 H new ATOM 0 HG3 LYS A 53 -6.473 10.592 2.413 1.00 0.79 H new ATOM 0 HD2 LYS A 53 -8.674 11.235 2.484 1.00 1.10 H new ATOM 0 HD3 LYS A 53 -9.000 9.521 2.653 1.00 1.10 H new ATOM 0 HE2 LYS A 53 -10.188 10.450 4.466 1.00 1.84 H new ATOM 0 HE3 LYS A 53 -8.702 9.908 5.220 1.00 1.84 H new ATOM 0 HZ1 LYS A 53 -8.859 12.020 6.011 1.00 2.52 H new ATOM 0 HZ2 LYS A 53 -7.915 12.306 4.629 1.00 2.52 H new ATOM 0 HZ3 LYS A 53 -9.580 12.636 4.602 1.00 2.52 H new ATOM 841 N CYS A 54 -5.311 5.840 3.749 1.00 0.44 N ATOM 842 CA CYS A 54 -5.158 4.444 3.380 1.00 0.44 C ATOM 843 C CYS A 54 -6.178 4.175 2.272 1.00 0.43 C ATOM 844 O CYS A 54 -7.307 4.646 2.377 1.00 0.47 O ATOM 845 CB CYS A 54 -5.457 3.601 4.618 1.00 0.50 C ATOM 846 SG CYS A 54 -5.372 1.818 4.245 1.00 0.78 S ATOM 0 H CYS A 54 -5.667 6.003 4.691 1.00 0.44 H new ATOM 0 HA CYS A 54 -4.155 4.202 3.027 1.00 0.44 H new ATOM 0 HB2 CYS A 54 -4.744 3.844 5.406 1.00 0.50 H new ATOM 0 HB3 CYS A 54 -6.448 3.848 4.998 1.00 0.50 H new ATOM 0 HG CYS A 54 -5.918 1.145 5.214 1.00 0.78 H new ATOM 851 N PRO A 55 -5.840 3.423 1.218 1.00 0.43 N ATOM 852 CA PRO A 55 -6.785 3.110 0.167 1.00 0.47 C ATOM 853 C PRO A 55 -7.866 2.151 0.677 1.00 0.52 C ATOM 854 O PRO A 55 -9.022 2.269 0.286 1.00 0.70 O ATOM 855 CB PRO A 55 -5.932 2.471 -0.927 1.00 0.48 C ATOM 856 CG PRO A 55 -4.829 1.771 -0.155 1.00 0.50 C ATOM 857 CD PRO A 55 -4.574 2.755 0.980 1.00 0.48 C ATOM 0 HA PRO A 55 -7.321 3.987 -0.196 1.00 0.47 H new ATOM 0 HB2 PRO A 55 -6.510 1.768 -1.527 1.00 0.48 H new ATOM 0 HB3 PRO A 55 -5.531 3.219 -1.611 1.00 0.48 H new ATOM 0 HG2 PRO A 55 -5.143 0.794 0.213 1.00 0.50 H new ATOM 0 HG3 PRO A 55 -3.940 1.611 -0.765 1.00 0.50 H new ATOM 0 HD2 PRO A 55 -4.231 2.238 1.876 1.00 0.48 H new ATOM 0 HD3 PRO A 55 -3.799 3.472 0.709 1.00 0.48 H new ATOM 865 N ILE A 56 -7.486 1.181 1.517 1.00 0.55 N ATOM 866 CA ILE A 56 -8.388 0.150 2.016 1.00 0.61 C ATOM 867 C ILE A 56 -9.217 0.741 3.151 1.00 0.61 C ATOM 868 O ILE A 56 -10.424 0.920 3.022 1.00 0.65 O ATOM 869 CB ILE A 56 -7.594 -1.096 2.444 1.00 0.66 C ATOM 870 CG1 ILE A 56 -7.061 -1.755 1.161 1.00 0.78 C ATOM 871 CG2 ILE A 56 -8.465 -2.097 3.221 1.00 0.62 C ATOM 872 CD1 ILE A 56 -6.041 -2.847 1.460 1.00 1.19 C ATOM 0 H ILE A 56 -6.533 1.094 1.870 1.00 0.55 H new ATOM 0 HA ILE A 56 -9.070 -0.178 1.231 1.00 0.61 H new ATOM 0 HB ILE A 56 -6.785 -0.800 3.112 1.00 0.66 H new ATOM 0 HG12 ILE A 56 -7.893 -2.180 0.600 1.00 0.78 H new ATOM 0 HG13 ILE A 56 -6.603 -0.996 0.527 1.00 0.78 H new ATOM 0 HG21 ILE A 56 -7.863 -2.961 3.503 1.00 0.62 H new ATOM 0 HG22 ILE A 56 -8.856 -1.619 4.119 1.00 0.62 H new ATOM 0 HG23 ILE A 56 -9.294 -2.422 2.593 1.00 0.62 H new ATOM 0 HD11 ILE A 56 -5.692 -3.285 0.525 1.00 1.19 H new ATOM 0 HD12 ILE A 56 -5.196 -2.418 1.998 1.00 1.19 H new ATOM 0 HD13 ILE A 56 -6.505 -3.621 2.072 1.00 1.19 H new ATOM 884 N CYS A 57 -8.566 1.021 4.282 1.00 0.59 N ATOM 885 CA CYS A 57 -9.249 1.446 5.489 1.00 0.61 C ATOM 886 C CYS A 57 -9.708 2.909 5.382 1.00 0.49 C ATOM 887 O CYS A 57 -10.553 3.329 6.165 1.00 0.51 O ATOM 888 CB CYS A 57 -8.361 1.162 6.715 1.00 0.75 C ATOM 889 SG CYS A 57 -6.648 1.765 6.582 1.00 0.78 S ATOM 0 H CYS A 57 -7.553 0.957 4.379 1.00 0.59 H new ATOM 0 HA CYS A 57 -10.163 0.867 5.618 1.00 0.61 H new ATOM 0 HB2 CYS A 57 -8.823 1.616 7.592 1.00 0.75 H new ATOM 0 HB3 CYS A 57 -8.339 0.086 6.887 1.00 0.75 H new ATOM 0 HG CYS A 57 -5.861 0.991 7.269 1.00 0.78 H new ATOM 894 N ARG A 58 -9.224 3.675 4.392 1.00 0.45 N ATOM 895 CA ARG A 58 -9.848 4.914 3.908 1.00 0.46 C ATOM 896 C ARG A 58 -9.477 6.160 4.721 1.00 0.68 C ATOM 897 O ARG A 58 -9.914 7.262 4.378 1.00 1.11 O ATOM 898 CB ARG A 58 -11.376 4.730 3.763 1.00 0.43 C ATOM 899 CG ARG A 58 -11.888 5.160 2.387 1.00 0.58 C ATOM 900 CD ARG A 58 -11.585 6.628 2.105 1.00 1.44 C ATOM 901 NE ARG A 58 -12.167 7.052 0.824 1.00 1.91 N ATOM 902 CZ ARG A 58 -12.013 8.266 0.287 1.00 2.43 C ATOM 903 NH1 ARG A 58 -11.303 9.185 0.940 1.00 3.18 N ATOM 904 NH2 ARG A 58 -12.562 8.556 -0.894 1.00 2.81 N ATOM 0 H ARG A 58 -8.365 3.443 3.894 1.00 0.45 H new ATOM 0 HA ARG A 58 -9.432 5.107 2.919 1.00 0.46 H new ATOM 0 HB2 ARG A 58 -11.631 3.684 3.932 1.00 0.43 H new ATOM 0 HB3 ARG A 58 -11.884 5.310 4.534 1.00 0.43 H new ATOM 0 HG2 ARG A 58 -11.429 4.539 1.618 1.00 0.58 H new ATOM 0 HG3 ARG A 58 -12.964 4.993 2.331 1.00 0.58 H new ATOM 0 HD2 ARG A 58 -11.982 7.246 2.911 1.00 1.44 H new ATOM 0 HD3 ARG A 58 -10.506 6.783 2.087 1.00 1.44 H new ATOM 0 HE ARG A 58 -12.727 6.373 0.309 1.00 1.91 H new ATOM 0 HH11 ARG A 58 -10.883 8.959 1.841 1.00 3.18 H new ATOM 0 HH12 ARG A 58 -11.180 10.114 0.538 1.00 3.18 H new ATOM 0 HH21 ARG A 58 -13.103 7.849 -1.392 1.00 2.81 H new ATOM 0 HH22 ARG A 58 -12.441 9.484 -1.299 1.00 2.81 H new ATOM 918 N VAL A 59 -8.665 6.025 5.768 1.00 0.45 N ATOM 919 CA VAL A 59 -8.425 7.098 6.733 1.00 0.48 C ATOM 920 C VAL A 59 -7.011 7.616 6.657 1.00 0.43 C ATOM 921 O VAL A 59 -6.108 6.910 6.230 1.00 0.41 O ATOM 922 CB VAL A 59 -8.690 6.632 8.163 1.00 0.50 C ATOM 923 CG1 VAL A 59 -9.955 5.794 8.198 1.00 0.55 C ATOM 924 CG2 VAL A 59 -7.550 5.821 8.786 1.00 0.46 C ATOM 0 H VAL A 59 -8.153 5.166 5.972 1.00 0.45 H new ATOM 0 HA VAL A 59 -9.117 7.899 6.472 1.00 0.48 H new ATOM 0 HB VAL A 59 -8.789 7.541 8.756 1.00 0.50 H new ATOM 0 HG11 VAL A 59 -10.143 5.462 9.219 1.00 0.55 H new ATOM 0 HG12 VAL A 59 -10.797 6.392 7.850 1.00 0.55 H new ATOM 0 HG13 VAL A 59 -9.834 4.926 7.550 1.00 0.55 H new ATOM 0 HG21 VAL A 59 -7.822 5.531 9.801 1.00 0.46 H new ATOM 0 HG22 VAL A 59 -7.371 4.927 8.189 1.00 0.46 H new ATOM 0 HG23 VAL A 59 -6.644 6.427 8.812 1.00 0.46 H new ATOM 934 N ASP A 60 -6.785 8.836 7.115 1.00 0.42 N ATOM 935 CA ASP A 60 -5.455 9.384 7.107 1.00 0.39 C ATOM 936 C ASP A 60 -4.610 8.558 8.053 1.00 0.43 C ATOM 937 O ASP A 60 -4.984 8.376 9.210 1.00 0.51 O ATOM 938 CB ASP A 60 -5.460 10.844 7.571 1.00 0.41 C ATOM 939 CG ASP A 60 -6.579 11.662 6.936 1.00 0.49 C ATOM 940 OD1 ASP A 60 -7.750 11.454 7.334 1.00 1.59 O ATOM 941 OD2 ASP A 60 -6.323 12.416 5.971 1.00 1.61 O ATOM 0 H ASP A 60 -7.503 9.454 7.492 1.00 0.42 H new ATOM 0 HA ASP A 60 -5.054 9.355 6.094 1.00 0.39 H new ATOM 0 HB2 ASP A 60 -5.564 10.875 8.656 1.00 0.41 H new ATOM 0 HB3 ASP A 60 -4.500 11.301 7.329 1.00 0.41 H new ATOM 946 N ILE A 61 -3.487 8.046 7.554 1.00 0.47 N ATOM 947 CA ILE A 61 -2.612 7.170 8.299 1.00 0.59 C ATOM 948 C ILE A 61 -2.292 7.763 9.673 1.00 0.59 C ATOM 949 O ILE A 61 -2.267 7.044 10.668 1.00 0.71 O ATOM 950 CB ILE A 61 -1.373 6.850 7.458 1.00 0.67 C ATOM 951 CG1 ILE A 61 -1.788 6.345 6.062 1.00 0.78 C ATOM 952 CG2 ILE A 61 -0.572 5.756 8.152 1.00 0.84 C ATOM 953 CD1 ILE A 61 -1.559 7.413 4.996 1.00 0.78 C ATOM 0 H ILE A 61 -3.162 8.236 6.606 1.00 0.47 H new ATOM 0 HA ILE A 61 -3.111 6.222 8.501 1.00 0.59 H new ATOM 0 HB ILE A 61 -0.775 7.755 7.351 1.00 0.67 H new ATOM 0 HG12 ILE A 61 -1.218 5.450 5.812 1.00 0.78 H new ATOM 0 HG13 ILE A 61 -2.840 6.060 6.074 1.00 0.78 H new ATOM 0 HG21 ILE A 61 0.313 5.522 7.560 1.00 0.84 H new ATOM 0 HG22 ILE A 61 -0.267 6.100 9.140 1.00 0.84 H new ATOM 0 HG23 ILE A 61 -1.188 4.863 8.253 1.00 0.84 H new ATOM 0 HD11 ILE A 61 -1.861 7.026 4.023 1.00 0.78 H new ATOM 0 HD12 ILE A 61 -2.150 8.298 5.234 1.00 0.78 H new ATOM 0 HD13 ILE A 61 -0.502 7.679 4.968 1.00 0.78 H new