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 173:sc= -0.0511 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0581 K(o=-7.3,f=-10) USER MOD Set 1.3: A 54 CYS SG : rot 179:sc= 0.0535! USER MOD Set 1.4: A 57 CYS SG : rot -23:sc= -7.23! USER MOD Set 2.1: A 17 CYS SG : rot -154:sc= 0.969 USER MOD Set 2.2: A 20 CYS SG : rot 41:sc= -2.13! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.0442 K(o=-5.3,f=-7) USER MOD Set 2.4: A 43 CYS SG : rot 127:sc= -4.14! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -71:sc= 0.823 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.0393 K(o=0.039,f=-5.6!) USER MOD Single : A 52 LYS NZ :NH3+ -176:sc= 1.09 (180deg=1.07) USER MOD Single : A 53 LYS NZ :NH3+ -148:sc= 0.76 (180deg=0.121) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.418 -7.973 4.183 1.00 0.53 N ATOM 186 CA GLU A 14 -0.668 -8.097 2.943 1.00 0.69 C ATOM 187 C GLU A 14 -1.483 -8.915 1.934 1.00 0.86 C ATOM 188 O GLU A 14 -1.822 -10.070 2.186 1.00 1.29 O ATOM 189 CB GLU A 14 0.690 -8.778 3.212 1.00 1.17 C ATOM 190 CG GLU A 14 1.362 -9.333 1.945 1.00 1.78 C ATOM 191 CD GLU A 14 2.831 -9.690 2.191 1.00 2.44 C ATOM 192 OE1 GLU A 14 3.083 -10.842 2.608 1.00 3.04 O ATOM 193 OE2 GLU A 14 3.688 -8.812 1.939 1.00 3.32 O ATOM 0 HA GLU A 14 -0.482 -7.105 2.532 1.00 0.69 H new ATOM 0 HB2 GLU A 14 1.360 -8.059 3.684 1.00 1.17 H new ATOM 0 HB3 GLU A 14 0.545 -9.592 3.922 1.00 1.17 H new ATOM 0 HG2 GLU A 14 0.824 -10.219 1.606 1.00 1.78 H new ATOM 0 HG3 GLU A 14 1.296 -8.595 1.145 1.00 1.78 H new ATOM 200 N GLU A 15 -1.825 -8.314 0.797 1.00 1.06 N ATOM 201 CA GLU A 15 -2.589 -8.966 -0.247 1.00 1.22 C ATOM 202 C GLU A 15 -2.299 -8.221 -1.552 1.00 1.33 C ATOM 203 O GLU A 15 -1.342 -7.451 -1.641 1.00 2.57 O ATOM 204 CB GLU A 15 -4.086 -8.997 0.136 1.00 1.43 C ATOM 205 CG GLU A 15 -4.781 -10.274 -0.369 1.00 1.88 C ATOM 206 CD GLU A 15 -6.268 -10.320 -0.007 1.00 2.13 C ATOM 207 OE1 GLU A 15 -6.938 -9.281 -0.206 1.00 2.91 O ATOM 208 OE2 GLU A 15 -6.733 -11.411 0.386 1.00 2.70 O ATOM 0 H GLU A 15 -1.573 -7.350 0.579 1.00 1.06 H new ATOM 0 HA GLU A 15 -2.302 -10.009 -0.379 1.00 1.22 H new ATOM 0 HB2 GLU A 15 -4.185 -8.934 1.220 1.00 1.43 H new ATOM 0 HB3 GLU A 15 -4.586 -8.123 -0.281 1.00 1.43 H new ATOM 0 HG2 GLU A 15 -4.673 -10.338 -1.452 1.00 1.88 H new ATOM 0 HG3 GLU A 15 -4.281 -11.146 0.053 1.00 1.88 H new ATOM 215 N LYS A 16 -3.105 -8.469 -2.582 1.00 0.72 N ATOM 216 CA LYS A 16 -2.980 -7.838 -3.885 1.00 0.58 C ATOM 217 C LYS A 16 -2.869 -6.318 -3.768 1.00 0.48 C ATOM 218 O LYS A 16 -3.583 -5.693 -2.984 1.00 0.64 O ATOM 219 CB LYS A 16 -4.116 -8.282 -4.808 1.00 0.76 C ATOM 220 CG LYS A 16 -5.476 -7.914 -4.228 1.00 1.74 C ATOM 221 CD LYS A 16 -6.596 -8.411 -5.144 1.00 2.63 C ATOM 222 CE LYS A 16 -7.948 -8.051 -4.525 1.00 3.64 C ATOM 223 NZ LYS A 16 -9.070 -8.447 -5.403 1.00 4.58 N ATOM 0 H LYS A 16 -3.880 -9.130 -2.528 1.00 0.72 H new ATOM 0 HA LYS A 16 -2.048 -8.171 -4.341 1.00 0.58 H new ATOM 0 HB2 LYS A 16 -3.997 -7.815 -5.786 1.00 0.76 H new ATOM 0 HB3 LYS A 16 -4.063 -9.360 -4.961 1.00 0.76 H new ATOM 0 HG2 LYS A 16 -5.587 -8.352 -3.236 1.00 1.74 H new ATOM 0 HG3 LYS A 16 -5.547 -6.833 -4.108 1.00 1.74 H new ATOM 0 HD2 LYS A 16 -6.502 -7.959 -6.131 1.00 2.63 H new ATOM 0 HD3 LYS A 16 -6.520 -9.490 -5.279 1.00 2.63 H new ATOM 0 HE2 LYS A 16 -8.050 -8.545 -3.558 1.00 3.64 H new ATOM 0 HE3 LYS A 16 -7.990 -6.978 -4.341 1.00 3.64 H new ATOM 0 HZ1 LYS A 16 -9.971 -8.188 -4.953 1.00 4.58 H new ATOM 0 HZ2 LYS A 16 -8.986 -7.957 -6.316 1.00 4.58 H new ATOM 0 HZ3 LYS A 16 -9.043 -9.475 -5.558 1.00 4.58 H new ATOM 237 N CYS A 17 -1.982 -5.715 -4.564 1.00 0.37 N ATOM 238 CA CYS A 17 -1.848 -4.284 -4.595 1.00 0.30 C ATOM 239 C CYS A 17 -3.154 -3.709 -5.138 1.00 0.31 C ATOM 240 O CYS A 17 -3.830 -4.285 -5.989 1.00 0.44 O ATOM 241 CB CYS A 17 -0.633 -3.877 -5.442 1.00 0.31 C ATOM 242 SG CYS A 17 -0.017 -2.198 -5.102 1.00 0.28 S ATOM 0 H CYS A 17 -1.350 -6.211 -5.192 1.00 0.37 H new ATOM 0 HA CYS A 17 -1.670 -3.885 -3.596 1.00 0.30 H new ATOM 0 HB2 CYS A 17 0.173 -4.590 -5.268 1.00 0.31 H new ATOM 0 HB3 CYS A 17 -0.899 -3.948 -6.497 1.00 0.31 H new ATOM 0 HG CYS A 17 0.588 -1.736 -6.156 1.00 0.28 H new ATOM 247 N THR A 18 -3.513 -2.538 -4.642 1.00 0.30 N ATOM 248 CA THR A 18 -4.750 -1.888 -5.029 1.00 0.32 C ATOM 249 C THR A 18 -4.426 -0.565 -5.707 1.00 0.28 C ATOM 250 O THR A 18 -5.149 -0.133 -6.597 1.00 0.34 O ATOM 251 CB THR A 18 -5.697 -1.846 -3.826 1.00 0.45 C ATOM 252 OG1 THR A 18 -6.975 -2.315 -4.191 1.00 1.53 O ATOM 253 CG2 THR A 18 -5.833 -0.458 -3.226 1.00 1.18 C ATOM 0 H THR A 18 -2.959 -2.015 -3.964 1.00 0.30 H new ATOM 0 HA THR A 18 -5.306 -2.445 -5.783 1.00 0.32 H new ATOM 0 HB THR A 18 -5.256 -2.493 -3.068 1.00 0.45 H new ATOM 0 HG1 THR A 18 -7.569 -2.284 -3.412 1.00 1.53 H new ATOM 0 HG21 THR A 18 -6.517 -0.494 -2.378 1.00 1.18 H new ATOM 0 HG22 THR A 18 -4.856 -0.109 -2.890 1.00 1.18 H new ATOM 0 HG23 THR A 18 -6.224 0.227 -3.978 1.00 1.18 H new ATOM 261 N ILE A 19 -3.276 0.029 -5.381 1.00 0.25 N ATOM 262 CA ILE A 19 -2.775 1.177 -6.094 1.00 0.29 C ATOM 263 C ILE A 19 -2.406 0.753 -7.510 1.00 0.33 C ATOM 264 O ILE A 19 -2.713 1.464 -8.461 1.00 0.41 O ATOM 265 CB ILE A 19 -1.599 1.766 -5.304 1.00 0.31 C ATOM 266 CG1 ILE A 19 -2.098 2.338 -3.964 1.00 0.31 C ATOM 267 CG2 ILE A 19 -0.903 2.872 -6.095 1.00 0.39 C ATOM 268 CD1 ILE A 19 -1.885 1.376 -2.795 1.00 0.33 C ATOM 0 H ILE A 19 -2.677 -0.281 -4.616 1.00 0.25 H new ATOM 0 HA ILE A 19 -3.526 1.962 -6.185 1.00 0.29 H new ATOM 0 HB ILE A 19 -0.884 0.964 -5.121 1.00 0.31 H new ATOM 0 HG12 ILE A 19 -1.579 3.274 -3.758 1.00 0.31 H new ATOM 0 HG13 ILE A 19 -3.159 2.573 -4.047 1.00 0.31 H new ATOM 0 HG21 ILE A 19 -0.074 3.271 -5.511 1.00 0.39 H new ATOM 0 HG22 ILE A 19 -0.524 2.465 -7.032 1.00 0.39 H new ATOM 0 HG23 ILE A 19 -1.614 3.670 -6.307 1.00 0.39 H new ATOM 0 HD11 ILE A 19 -2.255 1.832 -1.877 1.00 0.33 H new ATOM 0 HD12 ILE A 19 -2.426 0.449 -2.984 1.00 0.33 H new ATOM 0 HD13 ILE A 19 -0.822 1.161 -2.690 1.00 0.33 H new ATOM 280 N CYS A 20 -1.788 -0.423 -7.664 1.00 0.30 N ATOM 281 CA CYS A 20 -1.487 -0.929 -8.995 1.00 0.38 C ATOM 282 C CYS A 20 -2.704 -1.629 -9.621 1.00 0.32 C ATOM 283 O CYS A 20 -2.565 -2.224 -10.686 1.00 0.39 O ATOM 284 CB CYS A 20 -0.312 -1.908 -8.939 1.00 0.55 C ATOM 285 SG CYS A 20 1.188 -1.100 -8.307 1.00 0.99 S ATOM 0 H CYS A 20 -1.494 -1.027 -6.897 1.00 0.30 H new ATOM 0 HA CYS A 20 -1.223 -0.074 -9.617 1.00 0.38 H new ATOM 0 HB2 CYS A 20 -0.570 -2.753 -8.300 1.00 0.55 H new ATOM 0 HB3 CYS A 20 -0.121 -2.308 -9.935 1.00 0.55 H new ATOM 0 HG CYS A 20 0.874 -0.309 -7.325 1.00 0.99 H new ATOM 290 N LEU A 21 -3.875 -1.618 -8.968 1.00 0.30 N ATOM 291 CA LEU A 21 -5.042 -2.413 -9.356 1.00 0.35 C ATOM 292 C LEU A 21 -4.694 -3.850 -9.792 1.00 0.41 C ATOM 293 O LEU A 21 -5.257 -4.386 -10.744 1.00 0.70 O ATOM 294 CB LEU A 21 -5.894 -1.663 -10.378 1.00 0.41 C ATOM 295 CG LEU A 21 -7.003 -0.841 -9.705 1.00 0.54 C ATOM 296 CD1 LEU A 21 -6.598 0.622 -9.601 1.00 0.72 C ATOM 297 CD2 LEU A 21 -8.300 -0.993 -10.498 1.00 0.75 C ATOM 0 H LEU A 21 -4.037 -1.044 -8.140 1.00 0.30 H new ATOM 0 HA LEU A 21 -5.648 -2.546 -8.460 1.00 0.35 H new ATOM 0 HB2 LEU A 21 -5.258 -1.002 -10.966 1.00 0.41 H new ATOM 0 HB3 LEU A 21 -6.340 -2.376 -11.072 1.00 0.41 H new ATOM 0 HG LEU A 21 -7.162 -1.213 -8.693 1.00 0.54 H new ATOM 0 HD11 LEU A 21 -7.397 1.188 -9.121 1.00 0.72 H new ATOM 0 HD12 LEU A 21 -5.687 0.706 -9.008 1.00 0.72 H new ATOM 0 HD13 LEU A 21 -6.419 1.022 -10.599 1.00 0.72 H new ATOM 0 HD21 LEU A 21 -9.088 -0.410 -10.022 1.00 0.75 H new ATOM 0 HD22 LEU A 21 -8.148 -0.634 -11.516 1.00 0.75 H new ATOM 0 HD23 LEU A 21 -8.590 -2.043 -10.523 1.00 0.75 H new ATOM 309 N SER A 22 -3.782 -4.512 -9.084 1.00 0.36 N ATOM 310 CA SER A 22 -3.387 -5.874 -9.435 1.00 0.42 C ATOM 311 C SER A 22 -2.561 -6.518 -8.321 1.00 0.37 C ATOM 312 O SER A 22 -2.106 -5.847 -7.402 1.00 0.33 O ATOM 313 CB SER A 22 -2.605 -5.870 -10.755 1.00 0.56 C ATOM 314 OG SER A 22 -1.563 -4.922 -10.732 1.00 2.18 O ATOM 0 H SER A 22 -3.305 -4.130 -8.268 1.00 0.36 H new ATOM 0 HA SER A 22 -4.291 -6.470 -9.561 1.00 0.42 H new ATOM 0 HB2 SER A 22 -2.192 -6.862 -10.938 1.00 0.56 H new ATOM 0 HB3 SER A 22 -3.282 -5.649 -11.580 1.00 0.56 H new ATOM 0 HG SER A 22 -1.942 -4.019 -10.767 1.00 2.18 H new ATOM 320 N ILE A 23 -2.360 -7.837 -8.391 1.00 0.45 N ATOM 321 CA ILE A 23 -1.501 -8.565 -7.479 1.00 0.46 C ATOM 322 C ILE A 23 -0.128 -7.909 -7.357 1.00 0.45 C ATOM 323 O ILE A 23 0.353 -7.247 -8.272 1.00 0.49 O ATOM 324 CB ILE A 23 -1.434 -10.049 -7.856 1.00 0.57 C ATOM 325 CG1 ILE A 23 -1.068 -10.341 -9.319 1.00 0.66 C ATOM 326 CG2 ILE A 23 -2.777 -10.714 -7.553 1.00 0.68 C ATOM 327 CD1 ILE A 23 0.441 -10.420 -9.491 1.00 2.37 C ATOM 0 H ILE A 23 -2.800 -8.429 -9.096 1.00 0.45 H new ATOM 0 HA ILE A 23 -1.940 -8.520 -6.482 1.00 0.46 H new ATOM 0 HB ILE A 23 -0.623 -10.456 -7.253 1.00 0.57 H new ATOM 0 HG12 ILE A 23 -1.524 -11.280 -9.633 1.00 0.66 H new ATOM 0 HG13 ILE A 23 -1.472 -9.560 -9.963 1.00 0.66 H new ATOM 0 HG21 ILE A 23 -2.729 -11.769 -7.821 1.00 0.68 H new ATOM 0 HG22 ILE A 23 -2.998 -10.619 -6.490 1.00 0.68 H new ATOM 0 HG23 ILE A 23 -3.562 -10.228 -8.132 1.00 0.68 H new ATOM 0 HD11 ILE A 23 0.678 -10.628 -10.535 1.00 2.37 H new ATOM 0 HD12 ILE A 23 0.891 -9.471 -9.199 1.00 2.37 H new ATOM 0 HD13 ILE A 23 0.837 -11.218 -8.863 1.00 2.37 H new ATOM 339 N LEU A 24 0.493 -8.073 -6.190 1.00 0.47 N ATOM 340 CA LEU A 24 1.816 -7.563 -5.948 1.00 0.59 C ATOM 341 C LEU A 24 2.803 -8.211 -6.900 1.00 0.94 C ATOM 342 O LEU A 24 2.826 -9.426 -7.079 1.00 1.08 O ATOM 343 CB LEU A 24 2.220 -7.842 -4.496 1.00 0.55 C ATOM 344 CG LEU A 24 1.838 -6.690 -3.573 1.00 0.40 C ATOM 345 CD1 LEU A 24 2.076 -7.069 -2.111 1.00 0.42 C ATOM 346 CD2 LEU A 24 2.652 -5.438 -3.883 1.00 0.60 C ATOM 0 H LEU A 24 0.083 -8.564 -5.395 1.00 0.47 H new ATOM 0 HA LEU A 24 1.822 -6.486 -6.117 1.00 0.59 H new ATOM 0 HB2 LEU A 24 1.738 -8.758 -4.154 1.00 0.55 H new ATOM 0 HB3 LEU A 24 3.296 -8.009 -4.443 1.00 0.55 H new ATOM 0 HG LEU A 24 0.780 -6.485 -3.739 1.00 0.40 H new ATOM 0 HD11 LEU A 24 1.797 -6.234 -1.469 1.00 0.42 H new ATOM 0 HD12 LEU A 24 1.471 -7.939 -1.858 1.00 0.42 H new ATOM 0 HD13 LEU A 24 3.130 -7.305 -1.963 1.00 0.42 H new ATOM 0 HD21 LEU A 24 2.356 -4.635 -3.208 1.00 0.60 H new ATOM 0 HD22 LEU A 24 3.713 -5.651 -3.750 1.00 0.60 H new ATOM 0 HD23 LEU A 24 2.470 -5.131 -4.913 1.00 0.60 H new ATOM 410 N ASP A 29 11.359 -4.906 -3.288 1.00 0.45 N ATOM 411 CA ASP A 29 11.050 -4.741 -1.877 1.00 0.38 C ATOM 412 C ASP A 29 9.661 -4.119 -1.737 1.00 0.38 C ATOM 413 O ASP A 29 9.317 -3.144 -2.412 1.00 0.47 O ATOM 414 CB ASP A 29 12.130 -3.899 -1.170 1.00 0.52 C ATOM 415 CG ASP A 29 12.791 -4.657 -0.014 1.00 1.02 C ATOM 416 OD1 ASP A 29 12.975 -5.884 -0.150 1.00 2.18 O ATOM 417 OD2 ASP A 29 13.101 -4.004 1.008 1.00 1.61 O ATOM 0 HA ASP A 29 11.045 -5.716 -1.389 1.00 0.38 H new ATOM 0 HB2 ASP A 29 12.892 -3.607 -1.893 1.00 0.52 H new ATOM 0 HB3 ASP A 29 11.682 -2.981 -0.791 1.00 0.52 H new ATOM 422 N VAL A 30 8.843 -4.678 -0.848 1.00 0.46 N ATOM 423 CA VAL A 30 7.535 -4.132 -0.539 1.00 0.42 C ATOM 424 C VAL A 30 7.621 -3.284 0.728 1.00 0.39 C ATOM 425 O VAL A 30 8.667 -3.256 1.379 1.00 0.49 O ATOM 426 CB VAL A 30 6.506 -5.247 -0.403 1.00 0.42 C ATOM 427 CG1 VAL A 30 6.175 -5.830 -1.768 1.00 0.56 C ATOM 428 CG2 VAL A 30 6.968 -6.331 0.555 1.00 0.42 C ATOM 0 H VAL A 30 9.074 -5.522 -0.324 1.00 0.46 H new ATOM 0 HA VAL A 30 7.208 -3.491 -1.357 1.00 0.42 H new ATOM 0 HB VAL A 30 5.600 -4.813 0.020 1.00 0.42 H new ATOM 0 HG11 VAL A 30 5.439 -6.626 -1.655 1.00 0.56 H new ATOM 0 HG12 VAL A 30 5.769 -5.048 -2.409 1.00 0.56 H new ATOM 0 HG13 VAL A 30 7.080 -6.235 -2.220 1.00 0.56 H new ATOM 0 HG21 VAL A 30 6.205 -7.106 0.623 1.00 0.42 H new ATOM 0 HG22 VAL A 30 7.897 -6.768 0.189 1.00 0.42 H new ATOM 0 HG23 VAL A 30 7.134 -5.898 1.542 1.00 0.42 H new ATOM 438 N ARG A 31 6.531 -2.597 1.097 1.00 0.33 N ATOM 439 CA ARG A 31 6.466 -1.843 2.348 1.00 0.37 C ATOM 440 C ARG A 31 5.023 -1.610 2.771 1.00 0.34 C ATOM 441 O ARG A 31 4.140 -1.416 1.941 1.00 0.36 O ATOM 442 CB ARG A 31 7.181 -0.489 2.225 1.00 0.41 C ATOM 443 CG ARG A 31 8.194 -0.216 3.347 1.00 0.64 C ATOM 444 CD ARG A 31 9.341 -1.206 3.159 1.00 1.50 C ATOM 445 NE ARG A 31 10.545 -0.926 3.943 1.00 2.03 N ATOM 446 CZ ARG A 31 11.658 -1.639 3.726 1.00 2.90 C ATOM 447 NH1 ARG A 31 11.632 -2.623 2.829 1.00 3.55 N ATOM 448 NH2 ARG A 31 12.779 -1.378 4.398 1.00 3.40 N ATOM 0 H ARG A 31 5.678 -2.551 0.539 1.00 0.33 H new ATOM 0 HA ARG A 31 6.971 -2.441 3.106 1.00 0.37 H new ATOM 0 HB2 ARG A 31 7.696 -0.447 1.265 1.00 0.41 H new ATOM 0 HB3 ARG A 31 6.435 0.306 2.221 1.00 0.41 H new ATOM 0 HG2 ARG A 31 8.558 0.810 3.298 1.00 0.64 H new ATOM 0 HG3 ARG A 31 7.730 -0.343 4.325 1.00 0.64 H new ATOM 0 HD2 ARG A 31 8.984 -2.203 3.416 1.00 1.50 H new ATOM 0 HD3 ARG A 31 9.612 -1.227 2.103 1.00 1.50 H new ATOM 0 HE ARG A 31 10.536 -0.192 4.651 1.00 2.03 H new ATOM 0 HH11 ARG A 31 10.773 -2.825 2.318 1.00 3.55 H new ATOM 0 HH12 ARG A 31 12.472 -3.175 2.653 1.00 3.55 H new ATOM 0 HH21 ARG A 31 12.797 -0.627 5.088 1.00 3.40 H new ATOM 0 HH22 ARG A 31 13.619 -1.929 4.222 1.00 3.40 H new ATOM 462 N ARG A 32 4.784 -1.583 4.077 1.00 0.36 N ATOM 463 CA ARG A 32 3.462 -1.359 4.621 1.00 0.37 C ATOM 464 C ARG A 32 3.268 0.094 4.989 1.00 0.35 C ATOM 465 O ARG A 32 4.235 0.774 5.330 1.00 0.41 O ATOM 466 CB ARG A 32 3.237 -2.323 5.791 1.00 0.51 C ATOM 467 CG ARG A 32 4.157 -2.073 6.987 1.00 0.77 C ATOM 468 CD ARG A 32 4.343 -3.390 7.737 1.00 1.23 C ATOM 469 NE ARG A 32 5.248 -3.211 8.882 1.00 1.66 N ATOM 470 CZ ARG A 32 4.868 -3.068 10.158 1.00 2.46 C ATOM 471 NH1 ARG A 32 3.581 -3.098 10.485 1.00 3.77 N ATOM 472 NH2 ARG A 32 5.790 -2.889 11.106 1.00 2.80 N ATOM 0 H ARG A 32 5.507 -1.717 4.784 1.00 0.36 H new ATOM 0 HA ARG A 32 2.701 -1.571 3.869 1.00 0.37 H new ATOM 0 HB2 ARG A 32 2.201 -2.244 6.120 1.00 0.51 H new ATOM 0 HB3 ARG A 32 3.383 -3.345 5.440 1.00 0.51 H new ATOM 0 HG2 ARG A 32 5.120 -1.689 6.651 1.00 0.77 H new ATOM 0 HG3 ARG A 32 3.726 -1.319 7.646 1.00 0.77 H new ATOM 0 HD2 ARG A 32 3.377 -3.756 8.084 1.00 1.23 H new ATOM 0 HD3 ARG A 32 4.747 -4.145 7.062 1.00 1.23 H new ATOM 0 HE ARG A 32 6.249 -3.194 8.688 1.00 1.66 H new ATOM 0 HH11 ARG A 32 2.874 -3.231 9.762 1.00 3.77 H new ATOM 0 HH12 ARG A 32 3.300 -2.988 11.459 1.00 3.77 H new ATOM 0 HH21 ARG A 32 6.779 -2.862 10.857 1.00 2.80 H new ATOM 0 HH22 ARG A 32 5.506 -2.780 12.080 1.00 2.80 H new ATOM 486 N LEU A 33 2.029 0.582 4.887 1.00 0.33 N ATOM 487 CA LEU A 33 1.759 1.947 5.308 1.00 0.41 C ATOM 488 C LEU A 33 1.754 1.934 6.832 1.00 0.46 C ATOM 489 O LEU A 33 1.408 0.912 7.429 1.00 0.49 O ATOM 490 CB LEU A 33 0.459 2.561 4.754 1.00 0.54 C ATOM 491 CG LEU A 33 -0.148 1.865 3.545 1.00 0.53 C ATOM 492 CD1 LEU A 33 -1.148 0.809 4.012 1.00 0.98 C ATOM 493 CD2 LEU A 33 -0.824 2.885 2.632 1.00 1.03 C ATOM 0 H LEU A 33 1.225 0.067 4.528 1.00 0.33 H new ATOM 0 HA LEU A 33 2.535 2.592 4.896 1.00 0.41 H new ATOM 0 HB2 LEU A 33 -0.283 2.571 5.552 1.00 0.54 H new ATOM 0 HB3 LEU A 33 0.656 3.600 4.489 1.00 0.54 H new ATOM 0 HG LEU A 33 0.642 1.374 2.977 1.00 0.53 H new ATOM 0 HD11 LEU A 33 -1.582 0.311 3.145 1.00 0.98 H new ATOM 0 HD12 LEU A 33 -0.637 0.074 4.635 1.00 0.98 H new ATOM 0 HD13 LEU A 33 -1.939 1.287 4.590 1.00 0.98 H new ATOM 0 HD21 LEU A 33 -1.254 2.374 1.771 1.00 1.03 H new ATOM 0 HD22 LEU A 33 -1.614 3.398 3.181 1.00 1.03 H new ATOM 0 HD23 LEU A 33 -0.088 3.613 2.291 1.00 1.03 H new ATOM 505 N PRO A 34 2.067 3.058 7.486 1.00 0.61 N ATOM 506 CA PRO A 34 2.075 3.114 8.935 1.00 0.74 C ATOM 507 C PRO A 34 0.706 2.804 9.558 1.00 0.71 C ATOM 508 O PRO A 34 0.640 2.616 10.768 1.00 0.84 O ATOM 509 CB PRO A 34 2.583 4.509 9.318 1.00 0.94 C ATOM 510 CG PRO A 34 2.953 5.212 8.007 1.00 0.85 C ATOM 511 CD PRO A 34 2.419 4.328 6.880 1.00 0.74 C ATOM 0 HA PRO A 34 2.730 2.339 9.333 1.00 0.74 H new ATOM 0 HB2 PRO A 34 1.816 5.067 9.855 1.00 0.94 H new ATOM 0 HB3 PRO A 34 3.447 4.439 9.978 1.00 0.94 H new ATOM 0 HG2 PRO A 34 2.512 6.208 7.962 1.00 0.85 H new ATOM 0 HG3 PRO A 34 4.033 5.337 7.924 1.00 0.85 H new ATOM 0 HD2 PRO A 34 1.551 4.786 6.406 1.00 0.74 H new ATOM 0 HD3 PRO A 34 3.172 4.192 6.103 1.00 0.74 H new ATOM 519 N CYS A 35 -0.384 2.759 8.774 1.00 0.63 N ATOM 520 CA CYS A 35 -1.706 2.502 9.323 1.00 0.73 C ATOM 521 C CYS A 35 -1.786 1.098 9.907 1.00 0.82 C ATOM 522 O CYS A 35 -2.508 0.923 10.879 1.00 1.15 O ATOM 523 CB CYS A 35 -2.809 2.701 8.269 1.00 0.85 C ATOM 524 SG CYS A 35 -2.886 1.416 6.983 1.00 1.56 S ATOM 0 H CYS A 35 -0.366 2.898 7.764 1.00 0.63 H new ATOM 0 HA CYS A 35 -1.870 3.226 10.121 1.00 0.73 H new ATOM 0 HB2 CYS A 35 -3.772 2.743 8.777 1.00 0.85 H new ATOM 0 HB3 CYS A 35 -2.660 3.667 7.787 1.00 0.85 H new ATOM 0 HG CYS A 35 -3.942 1.600 6.248 1.00 1.56 H new ATOM 529 N MET A 36 -1.110 0.129 9.270 1.00 0.68 N ATOM 530 CA MET A 36 -1.081 -1.303 9.536 1.00 0.76 C ATOM 531 C MET A 36 -0.809 -2.048 8.226 1.00 0.76 C ATOM 532 O MET A 36 0.166 -2.785 8.115 1.00 1.10 O ATOM 533 CB MET A 36 -2.388 -1.795 10.174 1.00 0.74 C ATOM 534 CG MET A 36 -2.346 -1.703 11.706 1.00 2.14 C ATOM 535 SD MET A 36 -3.936 -1.439 12.532 1.00 3.19 S ATOM 536 CE MET A 36 -3.308 -0.538 13.975 1.00 5.03 C ATOM 0 H MET A 36 -0.512 0.361 8.477 1.00 0.68 H new ATOM 0 HA MET A 36 -0.284 -1.505 10.251 1.00 0.76 H new ATOM 0 HB2 MET A 36 -3.222 -1.202 9.797 1.00 0.74 H new ATOM 0 HB3 MET A 36 -2.571 -2.828 9.877 1.00 0.74 H new ATOM 0 HG2 MET A 36 -1.907 -2.622 12.093 1.00 2.14 H new ATOM 0 HG3 MET A 36 -1.676 -0.889 11.983 1.00 2.14 H new ATOM 0 HE1 MET A 36 -4.139 -0.274 14.629 1.00 5.03 H new ATOM 0 HE2 MET A 36 -2.604 -1.168 14.519 1.00 5.03 H new ATOM 0 HE3 MET A 36 -2.803 0.370 13.645 1.00 5.03 H new ATOM 546 N HIS A 37 -1.712 -1.884 7.256 1.00 0.53 N ATOM 547 CA HIS A 37 -1.872 -2.717 6.070 1.00 0.55 C ATOM 548 C HIS A 37 -0.661 -2.642 5.123 1.00 0.39 C ATOM 549 O HIS A 37 0.071 -1.655 5.162 1.00 0.39 O ATOM 550 CB HIS A 37 -3.178 -2.269 5.402 1.00 0.66 C ATOM 551 CG HIS A 37 -4.378 -2.290 6.347 1.00 0.91 C ATOM 552 ND1 HIS A 37 -5.161 -1.213 6.814 1.00 0.71 N ATOM 553 CD2 HIS A 37 -4.808 -3.419 6.987 1.00 1.58 C ATOM 554 CE1 HIS A 37 -6.065 -1.750 7.647 1.00 1.16 C ATOM 555 NE2 HIS A 37 -5.887 -3.075 7.762 1.00 1.68 N ATOM 0 H HIS A 37 -2.388 -1.121 7.283 1.00 0.53 H new ATOM 0 HA HIS A 37 -1.924 -3.771 6.344 1.00 0.55 H new ATOM 0 HB2 HIS A 37 -3.050 -1.260 5.011 1.00 0.66 H new ATOM 0 HB3 HIS A 37 -3.384 -2.918 4.550 1.00 0.66 H new ATOM 0 HD2 HIS A 37 -4.376 -4.405 6.899 1.00 1.58 H new ATOM 0 HE1 HIS A 37 -6.834 -1.190 8.158 1.00 1.16 H new ATOM 0 HE2 HIS A 37 -6.452 -3.712 8.324 1.00 1.68 H new ATOM 563 N LEU A 38 -0.425 -3.645 4.257 1.00 0.36 N ATOM 564 CA LEU A 38 0.822 -3.699 3.482 1.00 0.32 C ATOM 565 C LEU A 38 0.582 -3.504 1.991 1.00 0.32 C ATOM 566 O LEU A 38 -0.481 -3.856 1.489 1.00 0.35 O ATOM 567 CB LEU A 38 1.588 -4.983 3.799 1.00 0.36 C ATOM 568 CG LEU A 38 2.936 -5.179 3.087 1.00 0.39 C ATOM 569 CD1 LEU A 38 3.844 -6.057 3.953 1.00 0.92 C ATOM 570 CD2 LEU A 38 2.792 -5.854 1.719 1.00 0.75 C ATOM 0 H LEU A 38 -1.070 -4.415 4.080 1.00 0.36 H new ATOM 0 HA LEU A 38 1.449 -2.861 3.785 1.00 0.32 H new ATOM 0 HB2 LEU A 38 1.764 -5.017 4.874 1.00 0.36 H new ATOM 0 HB3 LEU A 38 0.948 -5.830 3.553 1.00 0.36 H new ATOM 0 HG LEU A 38 3.359 -4.186 2.935 1.00 0.39 H new ATOM 0 HD11 LEU A 38 4.801 -6.198 3.450 1.00 0.92 H new ATOM 0 HD12 LEU A 38 4.008 -5.573 4.916 1.00 0.92 H new ATOM 0 HD13 LEU A 38 3.371 -7.026 4.110 1.00 0.92 H new ATOM 0 HD21 LEU A 38 3.776 -5.966 1.263 1.00 0.75 H new ATOM 0 HD22 LEU A 38 2.336 -6.836 1.844 1.00 0.75 H new ATOM 0 HD23 LEU A 38 2.162 -5.241 1.075 1.00 0.75 H new ATOM 582 N PHE A 39 1.577 -2.942 1.290 1.00 0.29 N ATOM 583 CA PHE A 39 1.533 -2.705 -0.151 1.00 0.29 C ATOM 584 C PHE A 39 2.940 -2.796 -0.753 1.00 0.27 C ATOM 585 O PHE A 39 3.880 -3.208 -0.088 1.00 0.30 O ATOM 586 CB PHE A 39 0.870 -1.341 -0.417 1.00 0.36 C ATOM 587 CG PHE A 39 -0.638 -1.435 -0.440 1.00 0.33 C ATOM 588 CD1 PHE A 39 -1.255 -2.264 -1.391 1.00 2.09 C ATOM 589 CD2 PHE A 39 -1.421 -0.763 0.512 1.00 2.03 C ATOM 590 CE1 PHE A 39 -2.650 -2.414 -1.402 1.00 2.18 C ATOM 591 CE2 PHE A 39 -2.817 -0.919 0.507 1.00 1.94 C ATOM 592 CZ PHE A 39 -3.433 -1.707 -0.482 1.00 0.40 C ATOM 0 H PHE A 39 2.449 -2.635 1.721 1.00 0.29 H new ATOM 0 HA PHE A 39 0.934 -3.474 -0.638 1.00 0.29 H new ATOM 0 HB2 PHE A 39 1.177 -0.633 0.353 1.00 0.36 H new ATOM 0 HB3 PHE A 39 1.223 -0.947 -1.370 1.00 0.36 H new ATOM 0 HD1 PHE A 39 -0.653 -2.789 -2.118 1.00 2.09 H new ATOM 0 HD2 PHE A 39 -0.951 -0.127 1.247 1.00 2.03 H new ATOM 0 HE1 PHE A 39 -3.118 -3.073 -2.118 1.00 2.18 H new ATOM 0 HE2 PHE A 39 -3.417 -0.434 1.262 1.00 1.94 H new ATOM 0 HZ PHE A 39 -4.510 -1.767 -0.532 1.00 0.40 H new ATOM 602 N HIS A 40 3.105 -2.449 -2.033 1.00 0.29 N ATOM 603 CA HIS A 40 4.424 -2.257 -2.628 1.00 0.30 C ATOM 604 C HIS A 40 5.096 -1.069 -1.952 1.00 0.27 C ATOM 605 O HIS A 40 4.423 -0.083 -1.672 1.00 0.24 O ATOM 606 CB HIS A 40 4.278 -1.897 -4.108 1.00 0.44 C ATOM 607 CG HIS A 40 4.293 -2.971 -5.149 1.00 0.34 C ATOM 608 ND1 HIS A 40 3.383 -2.977 -6.200 1.00 0.36 N ATOM 609 CD2 HIS A 40 5.312 -3.840 -5.408 1.00 0.45 C ATOM 610 CE1 HIS A 40 3.885 -3.835 -7.104 1.00 0.52 C ATOM 611 NE2 HIS A 40 5.021 -4.401 -6.631 1.00 0.55 N ATOM 0 H HIS A 40 2.331 -2.295 -2.679 1.00 0.29 H new ATOM 0 HA HIS A 40 5.002 -3.173 -2.508 1.00 0.30 H new ATOM 0 HB2 HIS A 40 3.339 -1.354 -4.217 1.00 0.44 H new ATOM 0 HB3 HIS A 40 5.080 -1.200 -4.352 1.00 0.44 H new ATOM 0 HD2 HIS A 40 6.169 -4.045 -4.783 1.00 0.45 H new ATOM 0 HE1 HIS A 40 3.446 -4.043 -8.069 1.00 0.52 H new ATOM 0 HE2 HIS A 40 5.569 -5.121 -7.102 1.00 0.55 H new ATOM 619 N GLN A 41 6.422 -1.090 -1.804 1.00 0.31 N ATOM 620 CA GLN A 41 7.155 0.076 -1.338 1.00 0.31 C ATOM 621 C GLN A 41 6.963 1.222 -2.308 1.00 0.29 C ATOM 622 O GLN A 41 6.504 2.297 -1.932 1.00 0.27 O ATOM 623 CB GLN A 41 8.657 -0.228 -1.189 1.00 0.34 C ATOM 624 CG GLN A 41 9.376 0.972 -0.550 1.00 0.50 C ATOM 625 CD GLN A 41 10.887 0.812 -0.595 1.00 1.24 C ATOM 626 OE1 GLN A 41 11.448 -0.054 0.063 1.00 2.86 O ATOM 627 NE2 GLN A 41 11.567 1.661 -1.356 1.00 1.84 N ATOM 0 H GLN A 41 7.005 -1.904 -2.001 1.00 0.31 H new ATOM 0 HA GLN A 41 6.765 0.351 -0.358 1.00 0.31 H new ATOM 0 HB2 GLN A 41 8.797 -1.116 -0.573 1.00 0.34 H new ATOM 0 HB3 GLN A 41 9.091 -0.445 -2.165 1.00 0.34 H new ATOM 0 HG2 GLN A 41 9.091 1.886 -1.071 1.00 0.50 H new ATOM 0 HG3 GLN A 41 9.052 1.081 0.485 1.00 0.50 H new ATOM 0 HE21 GLN A 41 11.072 2.373 -1.894 1.00 1.84 H new ATOM 0 HE22 GLN A 41 12.584 1.602 -1.403 1.00 1.84 H new ATOM 636 N VAL A 42 7.317 0.990 -3.567 1.00 0.32 N ATOM 637 CA VAL A 42 7.257 2.046 -4.569 1.00 0.33 C ATOM 638 C VAL A 42 5.846 2.606 -4.678 1.00 0.31 C ATOM 639 O VAL A 42 5.658 3.773 -5.012 1.00 0.36 O ATOM 640 CB VAL A 42 7.801 1.516 -5.905 1.00 0.40 C ATOM 641 CG1 VAL A 42 6.734 0.940 -6.843 1.00 0.50 C ATOM 642 CG2 VAL A 42 8.594 2.609 -6.627 1.00 0.48 C ATOM 0 H VAL A 42 7.645 0.089 -3.915 1.00 0.32 H new ATOM 0 HA VAL A 42 7.890 2.881 -4.268 1.00 0.33 H new ATOM 0 HB VAL A 42 8.451 0.681 -5.643 1.00 0.40 H new ATOM 0 HG11 VAL A 42 7.207 0.590 -7.761 1.00 0.50 H new ATOM 0 HG12 VAL A 42 6.231 0.106 -6.353 1.00 0.50 H new ATOM 0 HG13 VAL A 42 6.005 1.714 -7.083 1.00 0.50 H new ATOM 0 HG21 VAL A 42 8.973 2.219 -7.572 1.00 0.48 H new ATOM 0 HG22 VAL A 42 7.944 3.462 -6.821 1.00 0.48 H new ATOM 0 HG23 VAL A 42 9.430 2.925 -6.003 1.00 0.48 H new ATOM 652 N CYS A 43 4.851 1.775 -4.368 1.00 0.28 N ATOM 653 CA CYS A 43 3.482 2.243 -4.415 1.00 0.28 C ATOM 654 C CYS A 43 3.177 3.081 -3.191 1.00 0.26 C ATOM 655 O CYS A 43 2.465 4.061 -3.325 1.00 0.28 O ATOM 656 CB CYS A 43 2.518 1.081 -4.384 1.00 0.26 C ATOM 657 SG CYS A 43 2.456 0.324 -6.045 1.00 0.28 S ATOM 0 H CYS A 43 4.969 0.801 -4.090 1.00 0.28 H new ATOM 0 HA CYS A 43 3.369 2.818 -5.334 1.00 0.28 H new ATOM 0 HB2 CYS A 43 2.837 0.345 -3.646 1.00 0.26 H new ATOM 0 HB3 CYS A 43 1.526 1.421 -4.087 1.00 0.26 H new ATOM 0 HG CYS A 43 2.685 -0.952 -5.949 1.00 0.28 H new ATOM 662 N VAL A 44 3.633 2.693 -1.997 1.00 0.25 N ATOM 663 CA VAL A 44 3.323 3.423 -0.783 1.00 0.25 C ATOM 664 C VAL A 44 3.785 4.866 -0.940 1.00 0.27 C ATOM 665 O VAL A 44 3.183 5.767 -0.367 1.00 0.27 O ATOM 666 CB VAL A 44 3.955 2.699 0.421 1.00 0.27 C ATOM 667 CG1 VAL A 44 5.245 3.330 0.948 1.00 0.32 C ATOM 668 CG2 VAL A 44 2.933 2.591 1.549 1.00 0.28 C ATOM 0 H VAL A 44 4.221 1.872 -1.854 1.00 0.25 H new ATOM 0 HA VAL A 44 2.249 3.453 -0.599 1.00 0.25 H new ATOM 0 HB VAL A 44 4.242 1.714 0.054 1.00 0.27 H new ATOM 0 HG11 VAL A 44 5.614 2.751 1.794 1.00 0.32 H new ATOM 0 HG12 VAL A 44 5.996 3.337 0.158 1.00 0.32 H new ATOM 0 HG13 VAL A 44 5.046 4.353 1.268 1.00 0.32 H new ATOM 0 HG21 VAL A 44 3.383 2.078 2.399 1.00 0.28 H new ATOM 0 HG22 VAL A 44 2.619 3.590 1.852 1.00 0.28 H new ATOM 0 HG23 VAL A 44 2.067 2.028 1.202 1.00 0.28 H new ATOM 678 N ASP A 45 4.842 5.057 -1.732 1.00 0.29 N ATOM 679 CA ASP A 45 5.411 6.365 -2.030 1.00 0.33 C ATOM 680 C ASP A 45 4.474 7.173 -2.927 1.00 0.34 C ATOM 681 O ASP A 45 3.816 8.091 -2.443 1.00 0.35 O ATOM 682 CB ASP A 45 6.795 6.202 -2.663 1.00 0.40 C ATOM 683 CG ASP A 45 7.338 7.554 -3.112 1.00 0.56 C ATOM 684 OD1 ASP A 45 7.777 8.311 -2.220 1.00 1.92 O ATOM 685 OD2 ASP A 45 7.286 7.807 -4.336 1.00 1.66 O ATOM 0 H ASP A 45 5.333 4.290 -2.191 1.00 0.29 H new ATOM 0 HA ASP A 45 5.527 6.921 -1.100 1.00 0.33 H new ATOM 0 HB2 ASP A 45 7.479 5.749 -1.945 1.00 0.40 H new ATOM 0 HB3 ASP A 45 6.734 5.526 -3.516 1.00 0.40 H new ATOM 690 N GLN A 46 4.359 6.830 -4.217 1.00 0.37 N ATOM 691 CA GLN A 46 3.513 7.588 -5.141 1.00 0.42 C ATOM 692 C GLN A 46 2.080 7.707 -4.614 1.00 0.39 C ATOM 693 O GLN A 46 1.373 8.675 -4.890 1.00 0.47 O ATOM 694 CB GLN A 46 3.534 6.968 -6.548 1.00 0.47 C ATOM 695 CG GLN A 46 3.036 5.514 -6.567 1.00 2.23 C ATOM 696 CD GLN A 46 2.909 4.942 -7.976 1.00 2.75 C ATOM 697 OE1 GLN A 46 3.396 5.506 -8.947 1.00 1.94 O ATOM 698 NE2 GLN A 46 2.230 3.809 -8.117 1.00 4.60 N ATOM 0 H GLN A 46 4.840 6.036 -4.640 1.00 0.37 H new ATOM 0 HA GLN A 46 3.924 8.595 -5.213 1.00 0.42 H new ATOM 0 HB2 GLN A 46 2.914 7.568 -7.214 1.00 0.47 H new ATOM 0 HB3 GLN A 46 4.550 7.004 -6.941 1.00 0.47 H new ATOM 0 HG2 GLN A 46 3.722 4.894 -5.990 1.00 2.23 H new ATOM 0 HG3 GLN A 46 2.066 5.462 -6.072 1.00 2.23 H new ATOM 0 HE21 GLN A 46 1.829 3.349 -7.299 1.00 4.60 H new ATOM 0 HE22 GLN A 46 2.109 3.399 -9.043 1.00 4.60 H new ATOM 707 N TRP A 47 1.640 6.711 -3.849 1.00 0.31 N ATOM 708 CA TRP A 47 0.356 6.730 -3.202 1.00 0.28 C ATOM 709 C TRP A 47 0.297 7.857 -2.199 1.00 0.30 C ATOM 710 O TRP A 47 -0.573 8.697 -2.327 1.00 0.34 O ATOM 711 CB TRP A 47 0.043 5.401 -2.529 1.00 0.25 C ATOM 712 CG TRP A 47 -1.346 5.346 -2.001 1.00 0.25 C ATOM 713 CD1 TRP A 47 -1.713 5.142 -0.717 1.00 0.29 C ATOM 714 CD2 TRP A 47 -2.576 5.542 -2.753 1.00 0.27 C ATOM 715 NE1 TRP A 47 -3.091 5.152 -0.642 1.00 0.31 N ATOM 716 CE2 TRP A 47 -3.667 5.302 -1.879 1.00 0.28 C ATOM 717 CE3 TRP A 47 -2.888 5.873 -4.087 1.00 0.32 C ATOM 718 CZ2 TRP A 47 -4.992 5.284 -2.319 1.00 0.34 C ATOM 719 CZ3 TRP A 47 -4.222 5.969 -4.514 1.00 0.38 C ATOM 720 CH2 TRP A 47 -5.278 5.629 -3.649 1.00 0.40 C ATOM 0 H TRP A 47 2.180 5.865 -3.667 1.00 0.31 H new ATOM 0 HA TRP A 47 -0.401 6.893 -3.969 1.00 0.28 H new ATOM 0 HB2 TRP A 47 0.189 4.591 -3.244 1.00 0.25 H new ATOM 0 HB3 TRP A 47 0.746 5.236 -1.712 1.00 0.25 H new ATOM 0 HD1 TRP A 47 -1.039 4.995 0.114 1.00 0.29 H new ATOM 0 HE1 TRP A 47 -3.617 5.059 0.227 1.00 0.31 H new ATOM 0 HE3 TRP A 47 -2.089 6.055 -4.791 1.00 0.32 H new ATOM 0 HZ2 TRP A 47 -5.788 5.008 -1.643 1.00 0.34 H new ATOM 0 HZ3 TRP A 47 -4.440 6.307 -5.516 1.00 0.38 H new ATOM 0 HH2 TRP A 47 -6.298 5.633 -4.005 1.00 0.40 H new ATOM 731 N LEU A 48 1.211 7.901 -1.233 1.00 0.29 N ATOM 732 CA LEU A 48 1.310 8.982 -0.268 1.00 0.31 C ATOM 733 C LEU A 48 1.261 10.359 -0.932 1.00 0.35 C ATOM 734 O LEU A 48 0.661 11.275 -0.376 1.00 0.44 O ATOM 735 CB LEU A 48 2.583 8.786 0.572 1.00 0.27 C ATOM 736 CG LEU A 48 2.265 8.193 1.949 1.00 0.32 C ATOM 737 CD1 LEU A 48 3.557 7.752 2.638 1.00 0.34 C ATOM 738 CD2 LEU A 48 1.548 9.204 2.852 1.00 0.43 C ATOM 0 H LEU A 48 1.913 7.173 -1.100 1.00 0.29 H new ATOM 0 HA LEU A 48 0.442 8.948 0.391 1.00 0.31 H new ATOM 0 HB2 LEU A 48 3.271 8.128 0.042 1.00 0.27 H new ATOM 0 HB3 LEU A 48 3.089 9.744 0.696 1.00 0.27 H new ATOM 0 HG LEU A 48 1.606 7.339 1.790 1.00 0.32 H new ATOM 0 HD11 LEU A 48 3.323 7.332 3.616 1.00 0.34 H new ATOM 0 HD12 LEU A 48 4.055 6.998 2.029 1.00 0.34 H new ATOM 0 HD13 LEU A 48 4.216 8.612 2.761 1.00 0.34 H new ATOM 0 HD21 LEU A 48 1.340 8.745 3.819 1.00 0.43 H new ATOM 0 HD22 LEU A 48 2.183 10.079 2.994 1.00 0.43 H new ATOM 0 HD23 LEU A 48 0.611 9.508 2.386 1.00 0.43 H new ATOM 750 N ILE A 49 1.874 10.522 -2.109 1.00 0.36 N ATOM 751 CA ILE A 49 1.794 11.760 -2.867 1.00 0.41 C ATOM 752 C ILE A 49 0.350 12.056 -3.301 1.00 0.38 C ATOM 753 O ILE A 49 -0.074 13.208 -3.270 1.00 0.53 O ATOM 754 CB ILE A 49 2.760 11.689 -4.057 1.00 0.49 C ATOM 755 CG1 ILE A 49 4.187 11.330 -3.633 1.00 0.61 C ATOM 756 CG2 ILE A 49 2.746 12.990 -4.860 1.00 0.62 C ATOM 757 CD1 ILE A 49 4.783 12.311 -2.640 1.00 0.89 C ATOM 0 H ILE A 49 2.436 9.798 -2.556 1.00 0.36 H new ATOM 0 HA ILE A 49 2.096 12.594 -2.233 1.00 0.41 H new ATOM 0 HB ILE A 49 2.403 10.883 -4.698 1.00 0.49 H new ATOM 0 HG12 ILE A 49 4.188 10.333 -3.193 1.00 0.61 H new ATOM 0 HG13 ILE A 49 4.822 11.289 -4.518 1.00 0.61 H new ATOM 0 HG21 ILE A 49 3.440 12.909 -5.696 1.00 0.62 H new ATOM 0 HG22 ILE A 49 1.741 13.173 -5.239 1.00 0.62 H new ATOM 0 HG23 ILE A 49 3.047 13.817 -4.217 1.00 0.62 H new ATOM 0 HD11 ILE A 49 5.795 11.998 -2.382 1.00 0.89 H new ATOM 0 HD12 ILE A 49 4.813 13.306 -3.085 1.00 0.89 H new ATOM 0 HD13 ILE A 49 4.170 12.335 -1.739 1.00 0.89 H new ATOM 769 N THR A 50 -0.400 11.045 -3.747 1.00 0.39 N ATOM 770 CA THR A 50 -1.752 11.183 -4.248 1.00 0.55 C ATOM 771 C THR A 50 -2.757 11.116 -3.084 1.00 0.45 C ATOM 772 O THR A 50 -3.398 12.116 -2.764 1.00 0.58 O ATOM 773 CB THR A 50 -1.900 10.128 -5.361 1.00 0.80 C ATOM 774 OG1 THR A 50 -1.665 10.746 -6.606 1.00 2.01 O ATOM 775 CG2 THR A 50 -3.241 9.418 -5.411 1.00 2.15 C ATOM 0 H THR A 50 -0.064 10.082 -3.766 1.00 0.39 H new ATOM 0 HA THR A 50 -1.969 12.153 -4.695 1.00 0.55 H new ATOM 0 HB THR A 50 -1.167 9.354 -5.132 1.00 0.80 H new ATOM 0 HG1 THR A 50 -1.755 10.083 -7.322 1.00 2.01 H new ATOM 0 HG21 THR A 50 -3.241 8.697 -6.229 1.00 2.15 H new ATOM 0 HG22 THR A 50 -3.413 8.898 -4.469 1.00 2.15 H new ATOM 0 HG23 THR A 50 -4.034 10.149 -5.572 1.00 2.15 H new ATOM 783 N ASN A 51 -2.935 9.960 -2.440 1.00 0.36 N ATOM 784 CA ASN A 51 -3.819 9.789 -1.301 1.00 0.32 C ATOM 785 C ASN A 51 -3.031 9.833 0.009 1.00 0.40 C ATOM 786 O ASN A 51 -2.138 9.019 0.223 1.00 0.95 O ATOM 787 CB ASN A 51 -4.504 8.422 -1.403 1.00 0.64 C ATOM 788 CG ASN A 51 -5.876 8.467 -0.766 1.00 1.90 C ATOM 789 OD1 ASN A 51 -6.047 9.056 0.292 1.00 3.10 O ATOM 790 ND2 ASN A 51 -6.875 7.878 -1.409 1.00 2.45 N ATOM 0 H ASN A 51 -2.454 9.101 -2.708 1.00 0.36 H new ATOM 0 HA ASN A 51 -4.552 10.596 -1.307 1.00 0.32 H new ATOM 0 HB2 ASN A 51 -4.592 8.130 -2.449 1.00 0.64 H new ATOM 0 HB3 ASN A 51 -3.893 7.665 -0.911 1.00 0.64 H new ATOM 0 HD21 ASN A 51 -7.819 7.908 -1.023 1.00 2.45 H new ATOM 0 HD22 ASN A 51 -6.700 7.394 -2.290 1.00 2.45 H new ATOM 797 N LYS A 52 -3.415 10.700 0.950 1.00 0.40 N ATOM 798 CA LYS A 52 -2.795 10.696 2.277 1.00 0.51 C ATOM 799 C LYS A 52 -3.517 9.732 3.231 1.00 0.47 C ATOM 800 O LYS A 52 -3.311 9.787 4.440 1.00 0.58 O ATOM 801 CB LYS A 52 -2.730 12.137 2.816 1.00 0.75 C ATOM 802 CG LYS A 52 -1.761 12.271 4.006 1.00 2.04 C ATOM 803 CD LYS A 52 -2.475 12.568 5.332 1.00 3.48 C ATOM 804 CE LYS A 52 -2.831 14.052 5.441 1.00 4.04 C ATOM 805 NZ LYS A 52 -3.675 14.310 6.626 1.00 5.70 N ATOM 0 H LYS A 52 -4.142 11.404 0.821 1.00 0.40 H new ATOM 0 HA LYS A 52 -1.774 10.323 2.199 1.00 0.51 H new ATOM 0 HB2 LYS A 52 -2.416 12.808 2.017 1.00 0.75 H new ATOM 0 HB3 LYS A 52 -3.727 12.453 3.124 1.00 0.75 H new ATOM 0 HG2 LYS A 52 -1.189 11.349 4.107 1.00 2.04 H new ATOM 0 HG3 LYS A 52 -1.047 13.068 3.798 1.00 2.04 H new ATOM 0 HD2 LYS A 52 -3.381 11.966 5.404 1.00 3.48 H new ATOM 0 HD3 LYS A 52 -1.835 12.281 6.166 1.00 3.48 H new ATOM 0 HE2 LYS A 52 -1.918 14.645 5.505 1.00 4.04 H new ATOM 0 HE3 LYS A 52 -3.356 14.371 4.540 1.00 4.04 H new ATOM 0 HZ1 LYS A 52 -3.958 15.311 6.639 1.00 5.70 H new ATOM 0 HZ2 LYS A 52 -4.524 13.710 6.585 1.00 5.70 H new ATOM 0 HZ3 LYS A 52 -3.138 14.091 7.489 1.00 5.70 H new ATOM 819 N LYS A 53 -4.377 8.845 2.726 1.00 0.42 N ATOM 820 CA LYS A 53 -5.168 7.944 3.551 1.00 0.41 C ATOM 821 C LYS A 53 -4.980 6.523 3.082 1.00 0.42 C ATOM 822 O LYS A 53 -4.425 6.252 2.013 1.00 0.53 O ATOM 823 CB LYS A 53 -6.649 8.325 3.508 1.00 0.47 C ATOM 824 CG LYS A 53 -6.813 9.723 4.097 1.00 0.64 C ATOM 825 CD LYS A 53 -6.975 10.828 3.057 1.00 1.50 C ATOM 826 CE LYS A 53 -8.471 11.006 2.865 1.00 1.54 C ATOM 827 NZ LYS A 53 -9.031 11.794 3.991 1.00 2.00 N ATOM 0 H LYS A 53 -4.542 8.735 1.725 1.00 0.42 H new ATOM 0 HA LYS A 53 -4.826 8.028 4.583 1.00 0.41 H new ATOM 0 HB2 LYS A 53 -7.015 8.302 2.482 1.00 0.47 H new ATOM 0 HB3 LYS A 53 -7.241 7.605 4.073 1.00 0.47 H new ATOM 0 HG2 LYS A 53 -7.683 9.728 4.754 1.00 0.64 H new ATOM 0 HG3 LYS A 53 -5.945 9.948 4.716 1.00 0.64 H new ATOM 0 HD2 LYS A 53 -6.512 11.755 3.397 1.00 1.50 H new ATOM 0 HD3 LYS A 53 -6.491 10.555 2.119 1.00 1.50 H new ATOM 0 HE2 LYS A 53 -8.668 11.513 1.920 1.00 1.54 H new ATOM 0 HE3 LYS A 53 -8.959 10.033 2.812 1.00 1.54 H new ATOM 0 HZ1 LYS A 53 -10.006 11.484 4.181 1.00 2.00 H new ATOM 0 HZ2 LYS A 53 -8.450 11.647 4.841 1.00 2.00 H new ATOM 0 HZ3 LYS A 53 -9.031 12.804 3.742 1.00 2.00 H new ATOM 841 N CYS A 54 -5.454 5.609 3.917 1.00 0.35 N ATOM 842 CA CYS A 54 -5.272 4.202 3.636 1.00 0.31 C ATOM 843 C CYS A 54 -6.206 3.867 2.475 1.00 0.32 C ATOM 844 O CYS A 54 -7.385 4.197 2.556 1.00 0.40 O ATOM 845 CB CYS A 54 -5.666 3.426 4.881 1.00 0.38 C ATOM 846 SG CYS A 54 -5.336 1.650 4.663 1.00 0.60 S ATOM 0 H CYS A 54 -5.958 5.816 4.779 1.00 0.35 H new ATOM 0 HA CYS A 54 -4.244 3.952 3.374 1.00 0.31 H new ATOM 0 HB2 CYS A 54 -5.111 3.801 5.740 1.00 0.38 H new ATOM 0 HB3 CYS A 54 -6.724 3.581 5.093 1.00 0.38 H new ATOM 0 HG CYS A 54 -5.666 1.011 5.746 1.00 0.60 H new ATOM 851 N PRO A 55 -5.745 3.206 1.410 1.00 0.31 N ATOM 852 CA PRO A 55 -6.638 2.798 0.344 1.00 0.35 C ATOM 853 C PRO A 55 -7.659 1.762 0.830 1.00 0.42 C ATOM 854 O PRO A 55 -8.733 1.652 0.248 1.00 0.56 O ATOM 855 CB PRO A 55 -5.749 2.220 -0.754 1.00 0.36 C ATOM 856 CG PRO A 55 -4.329 2.194 -0.214 1.00 0.69 C ATOM 857 CD PRO A 55 -4.402 2.694 1.223 1.00 0.35 C ATOM 0 HA PRO A 55 -7.221 3.644 -0.021 1.00 0.35 H new ATOM 0 HB2 PRO A 55 -6.076 1.216 -1.025 1.00 0.36 H new ATOM 0 HB3 PRO A 55 -5.807 2.829 -1.656 1.00 0.36 H new ATOM 0 HG2 PRO A 55 -3.918 1.185 -0.253 1.00 0.69 H new ATOM 0 HG3 PRO A 55 -3.675 2.828 -0.812 1.00 0.69 H new ATOM 0 HD2 PRO A 55 -4.192 1.888 1.926 1.00 0.35 H new ATOM 0 HD3 PRO A 55 -3.661 3.473 1.401 1.00 0.35 H new ATOM 865 N ILE A 56 -7.317 0.974 1.857 1.00 0.42 N ATOM 866 CA ILE A 56 -8.185 -0.069 2.381 1.00 0.50 C ATOM 867 C ILE A 56 -9.105 0.548 3.428 1.00 0.52 C ATOM 868 O ILE A 56 -10.298 0.713 3.197 1.00 0.63 O ATOM 869 CB ILE A 56 -7.349 -1.239 2.925 1.00 0.52 C ATOM 870 CG1 ILE A 56 -6.616 -1.863 1.726 1.00 0.59 C ATOM 871 CG2 ILE A 56 -8.245 -2.279 3.619 1.00 0.61 C ATOM 872 CD1 ILE A 56 -5.728 -3.031 2.137 1.00 1.15 C ATOM 0 H ILE A 56 -6.424 1.048 2.345 1.00 0.42 H new ATOM 0 HA ILE A 56 -8.808 -0.488 1.591 1.00 0.50 H new ATOM 0 HB ILE A 56 -6.638 -0.888 3.672 1.00 0.52 H new ATOM 0 HG12 ILE A 56 -7.347 -2.205 0.994 1.00 0.59 H new ATOM 0 HG13 ILE A 56 -6.008 -1.101 1.238 1.00 0.59 H new ATOM 0 HG21 ILE A 56 -7.630 -3.096 3.995 1.00 0.61 H new ATOM 0 HG22 ILE A 56 -8.771 -1.809 4.450 1.00 0.61 H new ATOM 0 HG23 ILE A 56 -8.970 -2.669 2.905 1.00 0.61 H new ATOM 0 HD11 ILE A 56 -5.232 -3.438 1.256 1.00 1.15 H new ATOM 0 HD12 ILE A 56 -4.978 -2.685 2.849 1.00 1.15 H new ATOM 0 HD13 ILE A 56 -6.338 -3.806 2.601 1.00 1.15 H new ATOM 884 N CYS A 57 -8.551 0.875 4.599 1.00 0.48 N ATOM 885 CA CYS A 57 -9.341 1.321 5.731 1.00 0.55 C ATOM 886 C CYS A 57 -9.888 2.744 5.505 1.00 0.47 C ATOM 887 O CYS A 57 -10.798 3.159 6.215 1.00 0.50 O ATOM 888 CB CYS A 57 -8.528 1.143 7.032 1.00 0.65 C ATOM 889 SG CYS A 57 -6.840 1.844 7.030 1.00 0.57 S ATOM 0 H CYS A 57 -7.548 0.836 4.780 1.00 0.48 H new ATOM 0 HA CYS A 57 -10.230 0.699 5.836 1.00 0.55 H new ATOM 0 HB2 CYS A 57 -9.087 1.597 7.850 1.00 0.65 H new ATOM 0 HB3 CYS A 57 -8.456 0.077 7.248 1.00 0.65 H new ATOM 0 HG CYS A 57 -6.418 1.955 5.806 1.00 0.57 H new ATOM 894 N ARG A 58 -9.399 3.477 4.494 1.00 0.44 N ATOM 895 CA ARG A 58 -9.953 4.762 4.058 1.00 0.44 C ATOM 896 C ARG A 58 -9.872 5.819 5.160 1.00 0.51 C ATOM 897 O ARG A 58 -10.723 6.705 5.237 1.00 0.70 O ATOM 898 CB ARG A 58 -11.367 4.535 3.486 1.00 0.53 C ATOM 899 CG ARG A 58 -11.702 5.427 2.279 1.00 0.56 C ATOM 900 CD ARG A 58 -11.741 6.909 2.654 1.00 1.51 C ATOM 901 NE ARG A 58 -12.246 7.754 1.562 1.00 2.06 N ATOM 902 CZ ARG A 58 -12.672 9.012 1.735 1.00 2.94 C ATOM 903 NH1 ARG A 58 -12.632 9.566 2.949 1.00 3.94 N ATOM 904 NH2 ARG A 58 -13.133 9.713 0.698 1.00 3.35 N ATOM 0 H ARG A 58 -8.590 3.184 3.946 1.00 0.44 H new ATOM 0 HA ARG A 58 -9.348 5.176 3.252 1.00 0.44 H new ATOM 0 HB2 ARG A 58 -11.466 3.490 3.192 1.00 0.53 H new ATOM 0 HB3 ARG A 58 -12.100 4.715 4.273 1.00 0.53 H new ATOM 0 HG2 ARG A 58 -10.960 5.271 1.496 1.00 0.56 H new ATOM 0 HG3 ARG A 58 -12.667 5.132 1.867 1.00 0.56 H new ATOM 0 HD2 ARG A 58 -12.372 7.041 3.533 1.00 1.51 H new ATOM 0 HD3 ARG A 58 -10.739 7.237 2.929 1.00 1.51 H new ATOM 0 HE ARG A 58 -12.273 7.361 0.621 1.00 2.06 H new ATOM 0 HH11 ARG A 58 -12.278 9.031 3.742 1.00 3.94 H new ATOM 0 HH12 ARG A 58 -12.956 10.524 3.083 1.00 3.94 H new ATOM 0 HH21 ARG A 58 -13.162 9.291 -0.230 1.00 3.35 H new ATOM 0 HH22 ARG A 58 -13.457 10.671 0.833 1.00 3.35 H new ATOM 918 N VAL A 59 -8.796 5.806 5.951 1.00 0.43 N ATOM 919 CA VAL A 59 -8.557 6.831 6.952 1.00 0.45 C ATOM 920 C VAL A 59 -7.142 7.343 6.838 1.00 0.41 C ATOM 921 O VAL A 59 -6.243 6.618 6.429 1.00 0.38 O ATOM 922 CB VAL A 59 -8.793 6.307 8.366 1.00 0.50 C ATOM 923 CG1 VAL A 59 -10.043 5.449 8.406 1.00 0.54 C ATOM 924 CG2 VAL A 59 -7.625 5.508 8.941 1.00 0.48 C ATOM 0 H VAL A 59 -8.074 5.086 5.911 1.00 0.43 H new ATOM 0 HA VAL A 59 -9.263 7.641 6.767 1.00 0.45 H new ATOM 0 HB VAL A 59 -8.906 7.194 8.989 1.00 0.50 H new ATOM 0 HG11 VAL A 59 -10.200 5.082 9.420 1.00 0.54 H new ATOM 0 HG12 VAL A 59 -10.903 6.044 8.099 1.00 0.54 H new ATOM 0 HG13 VAL A 59 -9.926 4.604 7.728 1.00 0.54 H new ATOM 0 HG21 VAL A 59 -7.874 5.173 9.948 1.00 0.48 H new ATOM 0 HG22 VAL A 59 -7.430 4.642 8.308 1.00 0.48 H new ATOM 0 HG23 VAL A 59 -6.736 6.138 8.978 1.00 0.48 H new ATOM 934 N ASP A 60 -6.924 8.585 7.231 1.00 0.43 N ATOM 935 CA ASP A 60 -5.607 9.144 7.270 1.00 0.39 C ATOM 936 C ASP A 60 -4.830 8.366 8.310 1.00 0.39 C ATOM 937 O ASP A 60 -5.306 8.175 9.423 1.00 0.54 O ATOM 938 CB ASP A 60 -5.643 10.631 7.655 1.00 0.45 C ATOM 939 CG ASP A 60 -6.455 11.549 6.725 1.00 0.55 C ATOM 940 OD1 ASP A 60 -7.665 11.300 6.509 1.00 1.46 O ATOM 941 OD2 ASP A 60 -5.845 12.512 6.203 1.00 1.84 O ATOM 0 H ASP A 60 -7.661 9.224 7.529 1.00 0.43 H new ATOM 0 HA ASP A 60 -5.142 9.076 6.286 1.00 0.39 H new ATOM 0 HB2 ASP A 60 -6.051 10.715 8.662 1.00 0.45 H new ATOM 0 HB3 ASP A 60 -4.618 11.001 7.694 1.00 0.45 H new ATOM 946 N ILE A 61 -3.635 7.920 7.936 1.00 0.33 N ATOM 947 CA ILE A 61 -2.762 7.152 8.797 1.00 0.40 C ATOM 948 C ILE A 61 -2.538 7.835 10.149 1.00 0.49 C ATOM 949 O ILE A 61 -2.349 7.152 11.149 1.00 0.59 O ATOM 950 CB ILE A 61 -1.465 6.875 8.042 1.00 0.49 C ATOM 951 CG1 ILE A 61 -1.791 6.182 6.705 1.00 0.55 C ATOM 952 CG2 ILE A 61 -0.572 5.987 8.892 1.00 0.67 C ATOM 953 CD1 ILE A 61 -1.549 7.140 5.545 1.00 0.57 C ATOM 0 H ILE A 61 -3.245 8.089 7.009 1.00 0.33 H new ATOM 0 HA ILE A 61 -3.232 6.200 9.045 1.00 0.40 H new ATOM 0 HB ILE A 61 -0.945 7.811 7.837 1.00 0.49 H new ATOM 0 HG12 ILE A 61 -1.172 5.293 6.587 1.00 0.55 H new ATOM 0 HG13 ILE A 61 -2.829 5.850 6.702 1.00 0.55 H new ATOM 0 HG21 ILE A 61 0.356 5.786 8.357 1.00 0.67 H new ATOM 0 HG22 ILE A 61 -0.347 6.490 9.832 1.00 0.67 H new ATOM 0 HG23 ILE A 61 -1.083 5.047 9.097 1.00 0.67 H new ATOM 0 HD11 ILE A 61 -1.783 6.640 4.605 1.00 0.57 H new ATOM 0 HD12 ILE A 61 -2.187 8.017 5.658 1.00 0.57 H new ATOM 0 HD13 ILE A 61 -0.504 7.450 5.541 1.00 0.57 H new