USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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 -178:sc= 1.01 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0855 K(o=-12,f=-14) USER MOD Set 1.3: A 54 CYS SG : rot -168:sc= -3.96! USER MOD Set 1.4: A 57 CYS SG : rot -25:sc= -8.57! USER MOD Set 2.1: A 17 CYS SG : rot 145:sc= 0.576 USER MOD Set 2.2: A 20 CYS SG : rot 92:sc= -5.93! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.636 K(o=-13,f=-14) USER MOD Set 2.4: A 43 CYS SG : rot -109:sc= -7.3! 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 180:sc= -0.038 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0452 X(o=-0.045,f=-0.032) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.967! C(o=-0.97!,f=-9.7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 171:sc= 0.993 (180deg=0.945) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.700 -8.105 3.834 1.00 0.50 N ATOM 186 CA GLU A 14 -1.452 -7.911 2.429 1.00 0.79 C ATOM 187 C GLU A 14 -2.618 -8.563 1.708 1.00 1.15 C ATOM 188 O GLU A 14 -2.793 -9.774 1.801 1.00 1.57 O ATOM 189 CB GLU A 14 -0.145 -8.624 2.045 1.00 1.30 C ATOM 190 CG GLU A 14 0.030 -8.676 0.520 1.00 2.78 C ATOM 191 CD GLU A 14 1.307 -9.398 0.083 1.00 3.11 C ATOM 192 OE1 GLU A 14 2.323 -9.292 0.803 1.00 3.01 O ATOM 193 OE2 GLU A 14 1.252 -10.010 -1.007 1.00 4.28 O ATOM 0 HA GLU A 14 -1.359 -6.856 2.171 1.00 0.79 H new ATOM 0 HB2 GLU A 14 0.702 -8.104 2.494 1.00 1.30 H new ATOM 0 HB3 GLU A 14 -0.148 -9.637 2.448 1.00 1.30 H new ATOM 0 HG2 GLU A 14 -0.832 -9.177 0.079 1.00 2.78 H new ATOM 0 HG3 GLU A 14 0.043 -7.659 0.128 1.00 2.78 H new ATOM 200 N GLU A 15 -3.394 -7.791 0.954 1.00 1.26 N ATOM 201 CA GLU A 15 -4.522 -8.317 0.222 1.00 1.72 C ATOM 202 C GLU A 15 -4.486 -7.739 -1.188 1.00 1.69 C ATOM 203 O GLU A 15 -5.418 -7.073 -1.631 1.00 2.90 O ATOM 204 CB GLU A 15 -5.822 -8.076 1.007 1.00 2.08 C ATOM 205 CG GLU A 15 -6.133 -9.287 1.898 1.00 2.48 C ATOM 206 CD GLU A 15 -7.002 -8.892 3.091 1.00 3.78 C ATOM 207 OE1 GLU A 15 -6.428 -8.328 4.054 1.00 4.87 O ATOM 208 OE2 GLU A 15 -8.226 -9.137 3.015 1.00 4.38 O ATOM 0 H GLU A 15 -3.253 -6.787 0.839 1.00 1.26 H new ATOM 0 HA GLU A 15 -4.473 -9.400 0.111 1.00 1.72 H new ATOM 0 HB2 GLU A 15 -5.725 -7.180 1.619 1.00 2.08 H new ATOM 0 HB3 GLU A 15 -6.647 -7.902 0.316 1.00 2.08 H new ATOM 0 HG2 GLU A 15 -6.643 -10.051 1.311 1.00 2.48 H new ATOM 0 HG3 GLU A 15 -5.202 -9.728 2.254 1.00 2.48 H new ATOM 215 N LYS A 16 -3.410 -8.094 -1.908 1.00 0.91 N ATOM 216 CA LYS A 16 -3.143 -7.728 -3.299 1.00 0.68 C ATOM 217 C LYS A 16 -2.866 -6.225 -3.375 1.00 0.55 C ATOM 218 O LYS A 16 -3.181 -5.472 -2.455 1.00 0.90 O ATOM 219 CB LYS A 16 -4.288 -8.166 -4.239 1.00 0.72 C ATOM 220 CG LYS A 16 -4.642 -9.669 -4.197 1.00 1.93 C ATOM 221 CD LYS A 16 -5.416 -10.079 -2.937 1.00 3.15 C ATOM 222 CE LYS A 16 -6.161 -11.410 -3.076 1.00 4.52 C ATOM 223 NZ LYS A 16 -6.944 -11.713 -1.854 1.00 5.66 N ATOM 0 H LYS A 16 -2.669 -8.672 -1.512 1.00 0.91 H new ATOM 0 HA LYS A 16 -2.259 -8.262 -3.647 1.00 0.68 H new ATOM 0 HB2 LYS A 16 -5.181 -7.593 -3.988 1.00 0.72 H new ATOM 0 HB3 LYS A 16 -4.017 -7.902 -5.261 1.00 0.72 H new ATOM 0 HG2 LYS A 16 -5.236 -9.919 -5.076 1.00 1.93 H new ATOM 0 HG3 LYS A 16 -3.723 -10.253 -4.256 1.00 1.93 H new ATOM 0 HD2 LYS A 16 -4.720 -10.148 -2.101 1.00 3.15 H new ATOM 0 HD3 LYS A 16 -6.133 -9.296 -2.691 1.00 3.15 H new ATOM 0 HE2 LYS A 16 -6.827 -11.369 -3.938 1.00 4.52 H new ATOM 0 HE3 LYS A 16 -5.447 -12.212 -3.263 1.00 4.52 H new ATOM 0 HZ1 LYS A 16 -7.439 -12.620 -1.975 1.00 5.66 H new ATOM 0 HZ2 LYS A 16 -6.303 -11.774 -1.037 1.00 5.66 H new ATOM 0 HZ3 LYS A 16 -7.640 -10.958 -1.692 1.00 5.66 H new ATOM 237 N CYS A 17 -2.218 -5.763 -4.442 1.00 0.37 N ATOM 238 CA CYS A 17 -1.999 -4.354 -4.618 1.00 0.32 C ATOM 239 C CYS A 17 -3.288 -3.730 -5.134 1.00 0.33 C ATOM 240 O CYS A 17 -3.999 -4.276 -5.974 1.00 0.48 O ATOM 241 CB CYS A 17 -0.826 -4.082 -5.559 1.00 0.41 C ATOM 242 SG CYS A 17 -0.002 -2.505 -5.149 1.00 0.36 S ATOM 0 H CYS A 17 -1.842 -6.350 -5.186 1.00 0.37 H new ATOM 0 HA CYS A 17 -1.733 -3.903 -3.662 1.00 0.32 H new ATOM 0 HB2 CYS A 17 -0.107 -4.899 -5.494 1.00 0.41 H new ATOM 0 HB3 CYS A 17 -1.182 -4.052 -6.589 1.00 0.41 H new ATOM 0 HG CYS A 17 1.276 -2.615 -5.361 1.00 0.36 H new ATOM 247 N THR A 18 -3.573 -2.536 -4.650 1.00 0.30 N ATOM 248 CA THR A 18 -4.770 -1.815 -5.027 1.00 0.33 C ATOM 249 C THR A 18 -4.369 -0.523 -5.721 1.00 0.29 C ATOM 250 O THR A 18 -5.088 -0.040 -6.588 1.00 0.35 O ATOM 251 CB THR A 18 -5.685 -1.700 -3.804 1.00 0.45 C ATOM 252 OG1 THR A 18 -6.994 -2.107 -4.125 1.00 1.49 O ATOM 253 CG2 THR A 18 -5.734 -0.298 -3.224 1.00 1.27 C ATOM 0 H THR A 18 -2.980 -2.040 -3.984 1.00 0.30 H new ATOM 0 HA THR A 18 -5.376 -2.339 -5.767 1.00 0.33 H new ATOM 0 HB THR A 18 -5.257 -2.357 -3.047 1.00 0.45 H new ATOM 0 HG1 THR A 18 -7.565 -2.029 -3.332 1.00 1.49 H new ATOM 0 HG21 THR A 18 -6.399 -0.284 -2.361 1.00 1.27 H new ATOM 0 HG22 THR A 18 -4.733 0.003 -2.915 1.00 1.27 H new ATOM 0 HG23 THR A 18 -6.105 0.395 -3.979 1.00 1.27 H new ATOM 261 N ILE A 19 -3.176 -0.004 -5.426 1.00 0.28 N ATOM 262 CA ILE A 19 -2.643 1.139 -6.126 1.00 0.33 C ATOM 263 C ILE A 19 -2.219 0.709 -7.528 1.00 0.38 C ATOM 264 O ILE A 19 -2.447 1.442 -8.485 1.00 0.47 O ATOM 265 CB ILE A 19 -1.506 1.726 -5.280 1.00 0.32 C ATOM 266 CG1 ILE A 19 -2.092 2.320 -3.984 1.00 0.32 C ATOM 267 CG2 ILE A 19 -0.739 2.799 -6.050 1.00 0.40 C ATOM 268 CD1 ILE A 19 -1.902 1.404 -2.777 1.00 0.31 C ATOM 0 H ILE A 19 -2.564 -0.370 -4.697 1.00 0.28 H new ATOM 0 HA ILE A 19 -3.383 1.927 -6.261 1.00 0.33 H new ATOM 0 HB ILE A 19 -0.805 0.928 -5.037 1.00 0.32 H new ATOM 0 HG12 ILE A 19 -1.619 3.281 -3.783 1.00 0.32 H new ATOM 0 HG13 ILE A 19 -3.156 2.512 -4.126 1.00 0.32 H new ATOM 0 HG21 ILE A 19 0.060 3.195 -5.423 1.00 0.40 H new ATOM 0 HG22 ILE A 19 -0.310 2.363 -6.952 1.00 0.40 H new ATOM 0 HG23 ILE A 19 -1.419 3.606 -6.325 1.00 0.40 H new ATOM 0 HD11 ILE A 19 -2.334 1.873 -1.893 1.00 0.31 H new ATOM 0 HD12 ILE A 19 -2.399 0.451 -2.961 1.00 0.31 H new ATOM 0 HD13 ILE A 19 -0.838 1.233 -2.614 1.00 0.31 H new ATOM 280 N CYS A 20 -1.647 -0.492 -7.665 1.00 0.35 N ATOM 281 CA CYS A 20 -1.307 -1.021 -8.982 1.00 0.43 C ATOM 282 C CYS A 20 -2.491 -1.782 -9.602 1.00 0.37 C ATOM 283 O CYS A 20 -2.288 -2.496 -10.580 1.00 0.45 O ATOM 284 CB CYS A 20 -0.108 -1.967 -8.872 1.00 0.57 C ATOM 285 SG CYS A 20 1.333 -1.146 -8.133 1.00 0.99 S ATOM 0 H CYS A 20 -1.413 -1.108 -6.886 1.00 0.35 H new ATOM 0 HA CYS A 20 -1.060 -0.176 -9.625 1.00 0.43 H new ATOM 0 HB2 CYS A 20 -0.382 -2.833 -8.269 1.00 0.57 H new ATOM 0 HB3 CYS A 20 0.154 -2.339 -9.863 1.00 0.57 H new ATOM 0 HG CYS A 20 1.322 -1.326 -6.846 1.00 0.99 H new ATOM 290 N LEU A 21 -3.699 -1.673 -9.026 1.00 0.32 N ATOM 291 CA LEU A 21 -4.893 -2.446 -9.382 1.00 0.35 C ATOM 292 C LEU A 21 -4.572 -3.880 -9.832 1.00 0.42 C ATOM 293 O LEU A 21 -4.998 -4.320 -10.898 1.00 0.77 O ATOM 294 CB LEU A 21 -5.764 -1.721 -10.410 1.00 0.42 C ATOM 295 CG LEU A 21 -6.649 -0.647 -9.773 1.00 0.55 C ATOM 296 CD1 LEU A 21 -5.900 0.670 -9.603 1.00 0.80 C ATOM 297 CD2 LEU A 21 -7.881 -0.409 -10.649 1.00 0.84 C ATOM 0 H LEU A 21 -3.874 -1.014 -8.267 1.00 0.32 H new ATOM 0 HA LEU A 21 -5.471 -2.533 -8.462 1.00 0.35 H new ATOM 0 HB2 LEU A 21 -5.125 -1.261 -11.163 1.00 0.42 H new ATOM 0 HB3 LEU A 21 -6.393 -2.447 -10.926 1.00 0.42 H new ATOM 0 HG LEU A 21 -6.946 -1.004 -8.787 1.00 0.55 H new ATOM 0 HD11 LEU A 21 -6.560 1.408 -9.148 1.00 0.80 H new ATOM 0 HD12 LEU A 21 -5.032 0.515 -8.962 1.00 0.80 H new ATOM 0 HD13 LEU A 21 -5.571 1.030 -10.578 1.00 0.80 H new ATOM 0 HD21 LEU A 21 -8.509 0.356 -10.193 1.00 0.84 H new ATOM 0 HD22 LEU A 21 -7.565 -0.077 -11.638 1.00 0.84 H new ATOM 0 HD23 LEU A 21 -8.447 -1.336 -10.741 1.00 0.84 H new ATOM 309 N SER A 22 -3.819 -4.632 -9.029 1.00 0.40 N ATOM 310 CA SER A 22 -3.412 -5.977 -9.423 1.00 0.46 C ATOM 311 C SER A 22 -2.787 -6.730 -8.252 1.00 0.52 C ATOM 312 O SER A 22 -2.475 -6.155 -7.217 1.00 0.61 O ATOM 313 CB SER A 22 -2.412 -5.907 -10.584 1.00 0.54 C ATOM 314 OG SER A 22 -2.260 -7.192 -11.161 1.00 1.64 O ATOM 0 H SER A 22 -3.483 -4.336 -8.113 1.00 0.40 H new ATOM 0 HA SER A 22 -4.303 -6.517 -9.742 1.00 0.46 H new ATOM 0 HB2 SER A 22 -2.762 -5.199 -11.336 1.00 0.54 H new ATOM 0 HB3 SER A 22 -1.449 -5.542 -10.226 1.00 0.54 H new ATOM 0 HG SER A 22 -1.622 -7.144 -11.903 1.00 1.64 H new ATOM 320 N ILE A 23 -2.564 -8.031 -8.413 1.00 0.54 N ATOM 321 CA ILE A 23 -1.838 -8.833 -7.451 1.00 0.56 C ATOM 322 C ILE A 23 -0.425 -8.278 -7.282 1.00 0.53 C ATOM 323 O ILE A 23 0.159 -7.738 -8.220 1.00 0.55 O ATOM 324 CB ILE A 23 -1.837 -10.292 -7.913 1.00 0.58 C ATOM 325 CG1 ILE A 23 -1.553 -10.413 -9.417 1.00 0.59 C ATOM 326 CG2 ILE A 23 -3.140 -10.966 -7.460 1.00 0.72 C ATOM 327 CD1 ILE A 23 -2.792 -10.704 -10.260 1.00 2.39 C ATOM 0 H ILE A 23 -2.888 -8.557 -9.225 1.00 0.54 H new ATOM 0 HA ILE A 23 -2.322 -8.792 -6.475 1.00 0.56 H new ATOM 0 HB ILE A 23 -1.016 -10.830 -7.440 1.00 0.58 H new ATOM 0 HG12 ILE A 23 -1.098 -9.486 -9.766 1.00 0.59 H new ATOM 0 HG13 ILE A 23 -0.823 -11.207 -9.576 1.00 0.59 H new ATOM 0 HG21 ILE A 23 -3.144 -12.006 -7.787 1.00 0.72 H new ATOM 0 HG22 ILE A 23 -3.211 -10.927 -6.373 1.00 0.72 H new ATOM 0 HG23 ILE A 23 -3.991 -10.444 -7.898 1.00 0.72 H new ATOM 0 HD11 ILE A 23 -2.509 -10.775 -11.310 1.00 2.39 H new ATOM 0 HD12 ILE A 23 -3.237 -11.646 -9.940 1.00 2.39 H new ATOM 0 HD13 ILE A 23 -3.516 -9.899 -10.133 1.00 2.39 H new ATOM 339 N LEU A 24 0.122 -8.396 -6.069 1.00 0.52 N ATOM 340 CA LEU A 24 1.524 -8.126 -5.841 1.00 0.53 C ATOM 341 C LEU A 24 2.400 -9.141 -6.573 1.00 0.67 C ATOM 342 O LEU A 24 1.925 -10.150 -7.092 1.00 0.74 O ATOM 343 CB LEU A 24 1.800 -8.132 -4.332 1.00 0.56 C ATOM 344 CG LEU A 24 1.561 -6.767 -3.678 1.00 0.41 C ATOM 345 CD1 LEU A 24 1.826 -6.849 -2.182 1.00 0.50 C ATOM 346 CD2 LEU A 24 2.463 -5.678 -4.245 1.00 0.53 C ATOM 0 H LEU A 24 -0.394 -8.678 -5.236 1.00 0.52 H new ATOM 0 HA LEU A 24 1.773 -7.143 -6.240 1.00 0.53 H new ATOM 0 HB2 LEU A 24 1.162 -8.875 -3.854 1.00 0.56 H new ATOM 0 HB3 LEU A 24 2.832 -8.438 -4.157 1.00 0.56 H new ATOM 0 HG LEU A 24 0.523 -6.508 -3.885 1.00 0.41 H new ATOM 0 HD11 LEU A 24 1.653 -5.873 -1.728 1.00 0.50 H new ATOM 0 HD12 LEU A 24 1.156 -7.582 -1.733 1.00 0.50 H new ATOM 0 HD13 LEU A 24 2.860 -7.150 -2.012 1.00 0.50 H new ATOM 0 HD21 LEU A 24 2.251 -4.733 -3.745 1.00 0.53 H new ATOM 0 HD22 LEU A 24 3.506 -5.948 -4.082 1.00 0.53 H new ATOM 0 HD23 LEU A 24 2.278 -5.573 -5.314 1.00 0.53 H new ATOM 410 N ASP A 29 11.565 -4.658 -2.958 1.00 0.44 N ATOM 411 CA ASP A 29 11.182 -4.651 -1.561 1.00 0.36 C ATOM 412 C ASP A 29 9.759 -4.109 -1.434 1.00 0.38 C ATOM 413 O ASP A 29 9.266 -3.382 -2.302 1.00 0.55 O ATOM 414 CB ASP A 29 12.179 -3.803 -0.756 1.00 0.57 C ATOM 415 CG ASP A 29 12.120 -4.102 0.741 1.00 1.27 C ATOM 416 OD1 ASP A 29 11.387 -5.036 1.129 1.00 2.22 O ATOM 417 OD2 ASP A 29 12.800 -3.385 1.511 1.00 2.44 O ATOM 0 HA ASP A 29 11.202 -5.664 -1.159 1.00 0.36 H new ATOM 0 HB2 ASP A 29 13.189 -3.989 -1.122 1.00 0.57 H new ATOM 0 HB3 ASP A 29 11.970 -2.746 -0.921 1.00 0.57 H new ATOM 422 N VAL A 30 9.069 -4.449 -0.352 1.00 0.47 N ATOM 423 CA VAL A 30 7.719 -4.003 -0.115 1.00 0.45 C ATOM 424 C VAL A 30 7.623 -3.212 1.169 1.00 0.45 C ATOM 425 O VAL A 30 8.586 -3.120 1.934 1.00 0.54 O ATOM 426 CB VAL A 30 6.764 -5.180 -0.149 1.00 0.44 C ATOM 427 CG1 VAL A 30 6.714 -5.734 -1.559 1.00 0.54 C ATOM 428 CG2 VAL A 30 7.154 -6.271 0.833 1.00 0.48 C ATOM 0 H VAL A 30 9.442 -5.047 0.386 1.00 0.47 H new ATOM 0 HA VAL A 30 7.425 -3.324 -0.915 1.00 0.45 H new ATOM 0 HB VAL A 30 5.779 -4.825 0.153 1.00 0.44 H new ATOM 0 HG11 VAL A 30 6.029 -6.581 -1.593 1.00 0.54 H new ATOM 0 HG12 VAL A 30 6.367 -4.959 -2.242 1.00 0.54 H new ATOM 0 HG13 VAL A 30 7.710 -6.061 -1.857 1.00 0.54 H new ATOM 0 HG21 VAL A 30 6.438 -7.091 0.769 1.00 0.48 H new ATOM 0 HG22 VAL A 30 8.151 -6.640 0.590 1.00 0.48 H new ATOM 0 HG23 VAL A 30 7.153 -5.867 1.845 1.00 0.48 H new ATOM 438 N ARG A 31 6.468 -2.581 1.378 1.00 0.37 N ATOM 439 CA ARG A 31 6.298 -1.694 2.515 1.00 0.40 C ATOM 440 C ARG A 31 4.827 -1.514 2.830 1.00 0.38 C ATOM 441 O ARG A 31 3.977 -1.525 1.944 1.00 0.43 O ATOM 442 CB ARG A 31 6.973 -0.341 2.250 1.00 0.42 C ATOM 443 CG ARG A 31 7.854 0.148 3.409 1.00 0.53 C ATOM 444 CD ARG A 31 9.064 -0.786 3.428 1.00 1.31 C ATOM 445 NE ARG A 31 10.196 -0.341 4.241 1.00 1.72 N ATOM 446 CZ ARG A 31 11.359 -1.003 4.165 1.00 2.46 C ATOM 447 NH1 ARG A 31 11.424 -2.116 3.435 1.00 3.13 N ATOM 448 NH2 ARG A 31 12.440 -0.549 4.800 1.00 2.88 N ATOM 0 H ARG A 31 5.647 -2.670 0.779 1.00 0.37 H new ATOM 0 HA ARG A 31 6.779 -2.146 3.383 1.00 0.40 H new ATOM 0 HB2 ARG A 31 7.583 -0.420 1.350 1.00 0.42 H new ATOM 0 HB3 ARG A 31 6.204 0.405 2.050 1.00 0.42 H new ATOM 0 HG2 ARG A 31 8.160 1.183 3.259 1.00 0.53 H new ATOM 0 HG3 ARG A 31 7.314 0.109 4.355 1.00 0.53 H new ATOM 0 HD2 ARG A 31 8.741 -1.762 3.791 1.00 1.31 H new ATOM 0 HD3 ARG A 31 9.409 -0.925 2.403 1.00 1.31 H new ATOM 0 HE ARG A 31 10.101 0.465 4.859 1.00 1.72 H new ATOM 0 HH11 ARG A 31 10.596 -2.453 2.944 1.00 3.13 H new ATOM 0 HH12 ARG A 31 12.302 -2.631 3.367 1.00 3.13 H new ATOM 0 HH21 ARG A 31 12.386 0.309 5.349 1.00 2.88 H new ATOM 0 HH22 ARG A 31 13.321 -1.059 4.736 1.00 2.88 H new ATOM 462 N ARG A 32 4.519 -1.349 4.109 1.00 0.48 N ATOM 463 CA ARG A 32 3.168 -1.143 4.562 1.00 0.53 C ATOM 464 C ARG A 32 2.953 0.331 4.784 1.00 0.61 C ATOM 465 O ARG A 32 3.892 1.048 5.128 1.00 0.70 O ATOM 466 CB ARG A 32 2.875 -1.943 5.840 1.00 0.72 C ATOM 467 CG ARG A 32 3.970 -1.879 6.913 1.00 0.82 C ATOM 468 CD ARG A 32 5.069 -2.917 6.653 1.00 1.63 C ATOM 469 NE ARG A 32 5.584 -3.462 7.909 1.00 1.68 N ATOM 470 CZ ARG A 32 6.564 -3.003 8.683 1.00 2.36 C ATOM 471 NH1 ARG A 32 7.264 -1.930 8.309 1.00 3.90 N ATOM 472 NH2 ARG A 32 6.834 -3.622 9.830 1.00 2.44 N ATOM 0 H ARG A 32 5.210 -1.356 4.859 1.00 0.48 H new ATOM 0 HA ARG A 32 2.476 -1.503 3.801 1.00 0.53 H new ATOM 0 HB2 ARG A 32 1.943 -1.579 6.272 1.00 0.72 H new ATOM 0 HB3 ARG A 32 2.715 -2.986 5.568 1.00 0.72 H new ATOM 0 HG2 ARG A 32 4.407 -0.881 6.930 1.00 0.82 H new ATOM 0 HG3 ARG A 32 3.530 -2.051 7.895 1.00 0.82 H new ATOM 0 HD2 ARG A 32 4.673 -3.725 6.037 1.00 1.63 H new ATOM 0 HD3 ARG A 32 5.882 -2.458 6.091 1.00 1.63 H new ATOM 0 HE ARG A 32 5.128 -4.313 8.237 1.00 1.68 H new ATOM 0 HH11 ARG A 32 7.048 -1.461 7.429 1.00 3.90 H new ATOM 0 HH12 ARG A 32 8.015 -1.579 8.903 1.00 3.90 H new ATOM 0 HH21 ARG A 32 6.292 -4.440 10.108 1.00 2.44 H new ATOM 0 HH22 ARG A 32 7.583 -3.278 10.431 1.00 2.44 H new ATOM 486 N LEU A 33 1.710 0.772 4.613 1.00 0.63 N ATOM 487 CA LEU A 33 1.343 2.059 5.176 1.00 0.67 C ATOM 488 C LEU A 33 1.416 1.893 6.692 1.00 0.65 C ATOM 489 O LEU A 33 1.089 0.819 7.197 1.00 0.64 O ATOM 490 CB LEU A 33 -0.083 2.498 4.811 1.00 0.72 C ATOM 491 CG LEU A 33 -0.497 2.320 3.358 1.00 0.72 C ATOM 492 CD1 LEU A 33 -1.634 1.308 3.259 1.00 1.16 C ATOM 493 CD2 LEU A 33 -0.957 3.629 2.717 1.00 1.08 C ATOM 0 H LEU A 33 0.971 0.280 4.111 1.00 0.63 H new ATOM 0 HA LEU A 33 2.016 2.820 4.782 1.00 0.67 H new ATOM 0 HB2 LEU A 33 -0.782 1.941 5.435 1.00 0.72 H new ATOM 0 HB3 LEU A 33 -0.193 3.551 5.070 1.00 0.72 H new ATOM 0 HG LEU A 33 0.384 1.967 2.822 1.00 0.72 H new ATOM 0 HD11 LEU A 33 -1.924 1.187 2.215 1.00 1.16 H new ATOM 0 HD12 LEU A 33 -1.303 0.349 3.657 1.00 1.16 H new ATOM 0 HD13 LEU A 33 -2.489 1.664 3.834 1.00 1.16 H new ATOM 0 HD21 LEU A 33 -1.241 3.446 1.681 1.00 1.08 H new ATOM 0 HD22 LEU A 33 -1.814 4.021 3.265 1.00 1.08 H new ATOM 0 HD23 LEU A 33 -0.144 4.355 2.748 1.00 1.08 H new ATOM 505 N PRO A 34 1.745 2.948 7.443 1.00 0.70 N ATOM 506 CA PRO A 34 1.770 2.878 8.894 1.00 0.75 C ATOM 507 C PRO A 34 0.417 2.505 9.523 1.00 0.71 C ATOM 508 O PRO A 34 0.365 2.272 10.726 1.00 0.79 O ATOM 509 CB PRO A 34 2.273 4.238 9.386 1.00 0.90 C ATOM 510 CG PRO A 34 2.592 5.071 8.137 1.00 0.75 C ATOM 511 CD PRO A 34 2.148 4.244 6.934 1.00 0.79 C ATOM 0 HA PRO A 34 2.432 2.070 9.206 1.00 0.75 H new ATOM 0 HB2 PRO A 34 1.517 4.732 9.997 1.00 0.90 H new ATOM 0 HB3 PRO A 34 3.160 4.120 10.009 1.00 0.90 H new ATOM 0 HG2 PRO A 34 2.068 6.026 8.165 1.00 0.75 H new ATOM 0 HG3 PRO A 34 3.658 5.293 8.082 1.00 0.75 H new ATOM 0 HD2 PRO A 34 1.322 4.729 6.415 1.00 0.79 H new ATOM 0 HD3 PRO A 34 2.960 4.141 6.214 1.00 0.79 H new ATOM 519 N CYS A 35 -0.677 2.454 8.749 1.00 0.66 N ATOM 520 CA CYS A 35 -1.991 2.128 9.280 1.00 0.66 C ATOM 521 C CYS A 35 -2.092 0.663 9.714 1.00 0.80 C ATOM 522 O CYS A 35 -2.828 0.392 10.657 1.00 1.18 O ATOM 523 CB CYS A 35 -3.078 2.443 8.240 1.00 0.85 C ATOM 524 SG CYS A 35 -3.101 1.310 6.817 1.00 1.57 S ATOM 0 H CYS A 35 -0.667 2.638 7.746 1.00 0.66 H new ATOM 0 HA CYS A 35 -2.143 2.744 10.166 1.00 0.66 H new ATOM 0 HB2 CYS A 35 -4.052 2.414 8.729 1.00 0.85 H new ATOM 0 HB3 CYS A 35 -2.934 3.461 7.877 1.00 0.85 H new ATOM 0 HG CYS A 35 -4.027 1.680 5.983 1.00 1.57 H new ATOM 529 N MET A 36 -1.438 -0.256 8.982 1.00 0.60 N ATOM 530 CA MET A 36 -1.473 -1.723 9.126 1.00 0.60 C ATOM 531 C MET A 36 -1.360 -2.439 7.775 1.00 0.53 C ATOM 532 O MET A 36 -0.754 -3.503 7.688 1.00 0.74 O ATOM 533 CB MET A 36 -2.732 -2.213 9.867 1.00 0.63 C ATOM 534 CG MET A 36 -2.955 -3.726 9.796 1.00 1.95 C ATOM 535 SD MET A 36 -4.375 -4.272 10.778 1.00 2.63 S ATOM 536 CE MET A 36 -4.381 -6.023 10.327 1.00 4.39 C ATOM 0 H MET A 36 -0.826 0.028 8.217 1.00 0.60 H new ATOM 0 HA MET A 36 -0.601 -1.977 9.729 1.00 0.60 H new ATOM 0 HB2 MET A 36 -2.662 -1.916 10.914 1.00 0.63 H new ATOM 0 HB3 MET A 36 -3.604 -1.709 9.450 1.00 0.63 H new ATOM 0 HG2 MET A 36 -3.104 -4.018 8.757 1.00 1.95 H new ATOM 0 HG3 MET A 36 -2.058 -4.238 10.146 1.00 1.95 H new ATOM 0 HE1 MET A 36 -5.198 -6.529 10.842 1.00 4.39 H new ATOM 0 HE2 MET A 36 -4.515 -6.121 9.250 1.00 4.39 H new ATOM 0 HE3 MET A 36 -3.433 -6.477 10.617 1.00 4.39 H new ATOM 546 N HIS A 37 -2.040 -1.934 6.746 1.00 0.44 N ATOM 547 CA HIS A 37 -2.156 -2.624 5.463 1.00 0.40 C ATOM 548 C HIS A 37 -0.844 -2.557 4.669 1.00 0.36 C ATOM 549 O HIS A 37 -0.093 -1.588 4.776 1.00 0.44 O ATOM 550 CB HIS A 37 -3.307 -2.009 4.657 1.00 0.46 C ATOM 551 CG HIS A 37 -4.664 -2.184 5.312 1.00 0.56 C ATOM 552 ND1 HIS A 37 -5.442 -1.258 6.034 1.00 0.51 N ATOM 553 CD2 HIS A 37 -5.328 -3.374 5.288 1.00 0.77 C ATOM 554 CE1 HIS A 37 -6.526 -1.936 6.439 1.00 0.65 C ATOM 555 NE2 HIS A 37 -6.490 -3.209 6.006 1.00 0.81 N ATOM 0 H HIS A 37 -2.525 -1.037 6.779 1.00 0.44 H new ATOM 0 HA HIS A 37 -2.367 -3.677 5.652 1.00 0.40 H new ATOM 0 HB2 HIS A 37 -3.114 -0.945 4.517 1.00 0.46 H new ATOM 0 HB3 HIS A 37 -3.329 -2.462 3.666 1.00 0.46 H new ATOM 0 HD2 HIS A 37 -5.002 -4.279 4.796 1.00 0.77 H new ATOM 0 HE1 HIS A 37 -7.323 -1.515 7.034 1.00 0.65 H new ATOM 0 HE2 HIS A 37 -7.197 -3.924 6.179 1.00 0.81 H new ATOM 563 N LEU A 38 -0.591 -3.566 3.828 1.00 0.33 N ATOM 564 CA LEU A 38 0.690 -3.775 3.144 1.00 0.35 C ATOM 565 C LEU A 38 0.528 -3.609 1.639 1.00 0.37 C ATOM 566 O LEU A 38 -0.493 -3.992 1.076 1.00 0.41 O ATOM 567 CB LEU A 38 1.198 -5.171 3.498 1.00 0.50 C ATOM 568 CG LEU A 38 2.507 -5.737 2.916 1.00 0.79 C ATOM 569 CD1 LEU A 38 2.471 -6.003 1.410 1.00 2.67 C ATOM 570 CD2 LEU A 38 3.713 -4.871 3.268 1.00 2.15 C ATOM 0 H LEU A 38 -1.287 -4.276 3.599 1.00 0.33 H new ATOM 0 HA LEU A 38 1.417 -3.031 3.470 1.00 0.35 H new ATOM 0 HB2 LEU A 38 1.297 -5.203 4.583 1.00 0.50 H new ATOM 0 HB3 LEU A 38 0.407 -5.871 3.229 1.00 0.50 H new ATOM 0 HG LEU A 38 2.613 -6.710 3.396 1.00 0.79 H new ATOM 0 HD11 LEU A 38 3.434 -6.400 1.087 1.00 2.67 H new ATOM 0 HD12 LEU A 38 1.687 -6.727 1.187 1.00 2.67 H new ATOM 0 HD13 LEU A 38 2.267 -5.072 0.881 1.00 2.67 H new ATOM 0 HD21 LEU A 38 4.613 -5.309 2.837 1.00 2.15 H new ATOM 0 HD22 LEU A 38 3.570 -3.867 2.867 1.00 2.15 H new ATOM 0 HD23 LEU A 38 3.819 -4.818 4.352 1.00 2.15 H new ATOM 582 N PHE A 39 1.559 -3.051 1.004 1.00 0.33 N ATOM 583 CA PHE A 39 1.619 -2.807 -0.441 1.00 0.30 C ATOM 584 C PHE A 39 3.052 -2.913 -0.979 1.00 0.27 C ATOM 585 O PHE A 39 3.977 -3.246 -0.242 1.00 0.30 O ATOM 586 CB PHE A 39 1.018 -1.424 -0.737 1.00 0.29 C ATOM 587 CG PHE A 39 -0.492 -1.423 -0.668 1.00 0.27 C ATOM 588 CD1 PHE A 39 -1.208 -2.249 -1.545 1.00 1.53 C ATOM 589 CD2 PHE A 39 -1.178 -0.672 0.301 1.00 1.32 C ATOM 590 CE1 PHE A 39 -2.609 -2.316 -1.477 1.00 1.54 C ATOM 591 CE2 PHE A 39 -2.582 -0.732 0.360 1.00 1.33 C ATOM 592 CZ PHE A 39 -3.298 -1.524 -0.553 1.00 0.31 C ATOM 0 H PHE A 39 2.401 -2.747 1.493 1.00 0.33 H new ATOM 0 HA PHE A 39 1.039 -3.575 -0.952 1.00 0.30 H new ATOM 0 HB2 PHE A 39 1.412 -0.700 -0.024 1.00 0.29 H new ATOM 0 HB3 PHE A 39 1.334 -1.099 -1.728 1.00 0.29 H new ATOM 0 HD1 PHE A 39 -0.678 -2.838 -2.279 1.00 1.53 H new ATOM 0 HD2 PHE A 39 -0.631 -0.053 0.996 1.00 1.32 H new ATOM 0 HE1 PHE A 39 -3.153 -2.977 -2.136 1.00 1.54 H new ATOM 0 HE2 PHE A 39 -3.113 -0.166 1.111 1.00 1.33 H new ATOM 0 HZ PHE A 39 -4.378 -1.521 -0.541 1.00 0.31 H new ATOM 602 N HIS A 40 3.273 -2.639 -2.274 1.00 0.27 N ATOM 603 CA HIS A 40 4.643 -2.463 -2.739 1.00 0.32 C ATOM 604 C HIS A 40 5.225 -1.250 -2.031 1.00 0.30 C ATOM 605 O HIS A 40 4.512 -0.286 -1.772 1.00 0.28 O ATOM 606 CB HIS A 40 4.756 -2.179 -4.241 1.00 0.48 C ATOM 607 CG HIS A 40 4.479 -3.280 -5.221 1.00 0.41 C ATOM 608 ND1 HIS A 40 3.432 -3.281 -6.151 1.00 0.41 N ATOM 609 CD2 HIS A 40 5.394 -4.236 -5.559 1.00 0.50 C ATOM 610 CE1 HIS A 40 3.752 -4.231 -7.046 1.00 0.52 C ATOM 611 NE2 HIS A 40 4.909 -4.829 -6.702 1.00 0.58 N ATOM 0 H HIS A 40 2.550 -2.539 -2.986 1.00 0.27 H new ATOM 0 HA HIS A 40 5.166 -3.396 -2.528 1.00 0.32 H new ATOM 0 HB2 HIS A 40 4.077 -1.358 -4.471 1.00 0.48 H new ATOM 0 HB3 HIS A 40 5.767 -1.819 -4.431 1.00 0.48 H new ATOM 0 HD2 HIS A 40 6.309 -4.477 -5.037 1.00 0.50 H new ATOM 0 HE1 HIS A 40 3.165 -4.480 -7.918 1.00 0.52 H new ATOM 0 HE2 HIS A 40 5.353 -5.596 -7.207 1.00 0.58 H new ATOM 619 N GLN A 41 6.538 -1.247 -1.827 1.00 0.35 N ATOM 620 CA GLN A 41 7.257 -0.103 -1.302 1.00 0.37 C ATOM 621 C GLN A 41 7.064 1.081 -2.220 1.00 0.37 C ATOM 622 O GLN A 41 6.514 2.105 -1.821 1.00 0.38 O ATOM 623 CB GLN A 41 8.735 -0.503 -1.133 1.00 0.43 C ATOM 624 CG GLN A 41 9.694 0.629 -0.748 1.00 0.50 C ATOM 625 CD GLN A 41 10.394 1.222 -1.969 1.00 1.19 C ATOM 626 OE1 GLN A 41 10.140 2.361 -2.335 1.00 2.28 O ATOM 627 NE2 GLN A 41 11.261 0.470 -2.638 1.00 1.89 N ATOM 0 H GLN A 41 7.135 -2.050 -2.025 1.00 0.35 H new ATOM 0 HA GLN A 41 6.876 0.198 -0.326 1.00 0.37 H new ATOM 0 HB2 GLN A 41 8.796 -1.280 -0.371 1.00 0.43 H new ATOM 0 HB3 GLN A 41 9.081 -0.945 -2.067 1.00 0.43 H new ATOM 0 HG2 GLN A 41 9.141 1.413 -0.230 1.00 0.50 H new ATOM 0 HG3 GLN A 41 10.440 0.251 -0.050 1.00 0.50 H new ATOM 0 HE21 GLN A 41 11.464 -0.478 -2.322 1.00 1.89 H new ATOM 0 HE22 GLN A 41 11.724 0.841 -3.468 1.00 1.89 H new ATOM 636 N VAL A 42 7.449 0.905 -3.477 1.00 0.38 N ATOM 637 CA VAL A 42 7.354 1.991 -4.439 1.00 0.40 C ATOM 638 C VAL A 42 5.920 2.501 -4.555 1.00 0.40 C ATOM 639 O VAL A 42 5.696 3.680 -4.819 1.00 0.49 O ATOM 640 CB VAL A 42 7.960 1.547 -5.782 1.00 0.44 C ATOM 641 CG1 VAL A 42 6.936 1.095 -6.830 1.00 0.47 C ATOM 642 CG2 VAL A 42 8.831 2.665 -6.360 1.00 0.52 C ATOM 0 H VAL A 42 7.825 0.033 -3.849 1.00 0.38 H new ATOM 0 HA VAL A 42 7.938 2.843 -4.090 1.00 0.40 H new ATOM 0 HB VAL A 42 8.559 0.666 -5.553 1.00 0.44 H new ATOM 0 HG11 VAL A 42 7.455 0.801 -7.742 1.00 0.47 H new ATOM 0 HG12 VAL A 42 6.371 0.246 -6.444 1.00 0.47 H new ATOM 0 HG13 VAL A 42 6.253 1.916 -7.049 1.00 0.47 H new ATOM 0 HG21 VAL A 42 9.255 2.341 -7.310 1.00 0.52 H new ATOM 0 HG22 VAL A 42 8.222 3.555 -6.519 1.00 0.52 H new ATOM 0 HG23 VAL A 42 9.636 2.896 -5.663 1.00 0.52 H new ATOM 652 N CYS A 43 4.945 1.614 -4.336 1.00 0.34 N ATOM 653 CA CYS A 43 3.553 2.014 -4.465 1.00 0.33 C ATOM 654 C CYS A 43 3.158 2.866 -3.277 1.00 0.30 C ATOM 655 O CYS A 43 2.454 3.851 -3.458 1.00 0.31 O ATOM 656 CB CYS A 43 2.629 0.810 -4.438 1.00 0.34 C ATOM 657 SG CYS A 43 2.568 0.050 -6.092 1.00 0.32 S ATOM 0 H CYS A 43 5.094 0.639 -4.075 1.00 0.34 H new ATOM 0 HA CYS A 43 3.460 2.550 -5.410 1.00 0.33 H new ATOM 0 HB2 CYS A 43 2.982 0.084 -3.706 1.00 0.34 H new ATOM 0 HB3 CYS A 43 1.629 1.113 -4.129 1.00 0.34 H new ATOM 0 HG CYS A 43 1.406 0.274 -6.630 1.00 0.32 H new ATOM 662 N VAL A 44 3.526 2.461 -2.060 1.00 0.34 N ATOM 663 CA VAL A 44 3.115 3.152 -0.856 1.00 0.40 C ATOM 664 C VAL A 44 3.591 4.594 -0.927 1.00 0.41 C ATOM 665 O VAL A 44 2.964 5.484 -0.358 1.00 0.42 O ATOM 666 CB VAL A 44 3.664 2.398 0.368 1.00 0.50 C ATOM 667 CG1 VAL A 44 4.905 3.025 1.006 1.00 0.59 C ATOM 668 CG2 VAL A 44 2.562 2.267 1.410 1.00 0.56 C ATOM 0 H VAL A 44 4.116 1.646 -1.891 1.00 0.34 H new ATOM 0 HA VAL A 44 2.029 3.173 -0.762 1.00 0.40 H new ATOM 0 HB VAL A 44 3.987 1.424 0.001 1.00 0.50 H new ATOM 0 HG11 VAL A 44 5.218 2.424 1.860 1.00 0.59 H new ATOM 0 HG12 VAL A 44 5.711 3.062 0.273 1.00 0.59 H new ATOM 0 HG13 VAL A 44 4.671 4.036 1.340 1.00 0.59 H new ATOM 0 HG21 VAL A 44 2.945 1.733 2.280 1.00 0.56 H new ATOM 0 HG22 VAL A 44 2.227 3.259 1.712 1.00 0.56 H new ATOM 0 HG23 VAL A 44 1.724 1.714 0.986 1.00 0.56 H new ATOM 678 N ASP A 45 4.710 4.800 -1.618 1.00 0.45 N ATOM 679 CA ASP A 45 5.333 6.109 -1.706 1.00 0.61 C ATOM 680 C ASP A 45 4.549 7.017 -2.650 1.00 0.55 C ATOM 681 O ASP A 45 3.947 7.992 -2.204 1.00 0.54 O ATOM 682 CB ASP A 45 6.792 5.979 -2.129 1.00 0.82 C ATOM 683 CG ASP A 45 7.439 7.349 -1.990 1.00 1.46 C ATOM 684 OD1 ASP A 45 7.882 7.645 -0.860 1.00 3.10 O ATOM 685 OD2 ASP A 45 7.411 8.090 -2.995 1.00 1.35 O ATOM 0 H ASP A 45 5.204 4.067 -2.127 1.00 0.45 H new ATOM 0 HA ASP A 45 5.316 6.572 -0.719 1.00 0.61 H new ATOM 0 HB2 ASP A 45 7.307 5.248 -1.506 1.00 0.82 H new ATOM 0 HB3 ASP A 45 6.862 5.626 -3.158 1.00 0.82 H new ATOM 690 N GLN A 46 4.471 6.676 -3.942 1.00 0.56 N ATOM 691 CA GLN A 46 3.703 7.483 -4.889 1.00 0.61 C ATOM 692 C GLN A 46 2.251 7.623 -4.421 1.00 0.55 C ATOM 693 O GLN A 46 1.588 8.626 -4.675 1.00 0.65 O ATOM 694 CB GLN A 46 3.787 6.891 -6.306 1.00 0.66 C ATOM 695 CG GLN A 46 3.192 5.478 -6.397 1.00 2.21 C ATOM 696 CD GLN A 46 3.229 4.912 -7.813 1.00 2.64 C ATOM 697 OE1 GLN A 46 4.132 5.186 -8.592 1.00 2.11 O ATOM 698 NE2 GLN A 46 2.237 4.108 -8.181 1.00 4.39 N ATOM 0 H GLN A 46 4.925 5.858 -4.349 1.00 0.56 H new ATOM 0 HA GLN A 46 4.138 8.482 -4.927 1.00 0.61 H new ATOM 0 HB2 GLN A 46 3.262 7.547 -7.000 1.00 0.66 H new ATOM 0 HB3 GLN A 46 4.830 6.862 -6.622 1.00 0.66 H new ATOM 0 HG2 GLN A 46 3.742 4.813 -5.730 1.00 2.21 H new ATOM 0 HG3 GLN A 46 2.160 5.500 -6.046 1.00 2.21 H new ATOM 0 HE21 GLN A 46 1.489 3.886 -7.523 1.00 4.39 H new ATOM 0 HE22 GLN A 46 2.223 3.712 -9.121 1.00 4.39 H new ATOM 707 N TRP A 47 1.745 6.610 -3.720 1.00 0.41 N ATOM 708 CA TRP A 47 0.431 6.660 -3.135 1.00 0.34 C ATOM 709 C TRP A 47 0.356 7.766 -2.105 1.00 0.37 C ATOM 710 O TRP A 47 -0.517 8.609 -2.215 1.00 0.40 O ATOM 711 CB TRP A 47 0.060 5.323 -2.512 1.00 0.27 C ATOM 712 CG TRP A 47 -1.340 5.295 -2.017 1.00 0.25 C ATOM 713 CD1 TRP A 47 -1.735 5.119 -0.738 1.00 0.28 C ATOM 714 CD2 TRP A 47 -2.551 5.527 -2.788 1.00 0.28 C ATOM 715 NE1 TRP A 47 -3.113 5.149 -0.685 1.00 0.31 N ATOM 716 CE2 TRP A 47 -3.660 5.319 -1.932 1.00 0.30 C ATOM 717 CE3 TRP A 47 -2.831 5.891 -4.120 1.00 0.34 C ATOM 718 CZ2 TRP A 47 -4.979 5.373 -2.380 1.00 0.36 C ATOM 719 CZ3 TRP A 47 -4.156 6.045 -4.561 1.00 0.41 C ATOM 720 CH2 TRP A 47 -5.237 5.746 -3.710 1.00 0.42 C ATOM 0 H TRP A 47 2.244 5.737 -3.549 1.00 0.41 H new ATOM 0 HA TRP A 47 -0.287 6.872 -3.927 1.00 0.34 H new ATOM 0 HB2 TRP A 47 0.197 4.532 -3.249 1.00 0.27 H new ATOM 0 HB3 TRP A 47 0.738 5.110 -1.686 1.00 0.27 H new ATOM 0 HD1 TRP A 47 -1.078 4.978 0.107 1.00 0.28 H new ATOM 0 HE1 TRP A 47 -3.657 5.056 0.173 1.00 0.31 H new ATOM 0 HE3 TRP A 47 -2.017 6.054 -4.811 1.00 0.34 H new ATOM 0 HZ2 TRP A 47 -5.793 5.131 -1.713 1.00 0.36 H new ATOM 0 HZ3 TRP A 47 -4.347 6.397 -5.564 1.00 0.41 H new ATOM 0 HH2 TRP A 47 -6.252 5.803 -4.075 1.00 0.42 H new ATOM 731 N LEU A 48 1.260 7.789 -1.129 1.00 0.37 N ATOM 732 CA LEU A 48 1.340 8.836 -0.128 1.00 0.42 C ATOM 733 C LEU A 48 1.347 10.230 -0.760 1.00 0.47 C ATOM 734 O LEU A 48 0.761 11.152 -0.195 1.00 0.54 O ATOM 735 CB LEU A 48 2.579 8.594 0.747 1.00 0.43 C ATOM 736 CG LEU A 48 2.240 7.916 2.080 1.00 0.47 C ATOM 737 CD1 LEU A 48 3.543 7.602 2.815 1.00 0.47 C ATOM 738 CD2 LEU A 48 1.378 8.808 2.983 1.00 0.57 C ATOM 0 H LEU A 48 1.968 7.064 -1.014 1.00 0.37 H new ATOM 0 HA LEU A 48 0.450 8.799 0.500 1.00 0.42 H new ATOM 0 HB2 LEU A 48 3.290 7.975 0.200 1.00 0.43 H new ATOM 0 HB3 LEU A 48 3.071 9.546 0.944 1.00 0.43 H new ATOM 0 HG LEU A 48 1.674 7.011 1.859 1.00 0.47 H new ATOM 0 HD11 LEU A 48 3.317 7.119 3.766 1.00 0.47 H new ATOM 0 HD12 LEU A 48 4.153 6.936 2.205 1.00 0.47 H new ATOM 0 HD13 LEU A 48 4.089 8.527 2.999 1.00 0.47 H new ATOM 0 HD21 LEU A 48 1.164 8.284 3.915 1.00 0.57 H new ATOM 0 HD22 LEU A 48 1.914 9.732 3.201 1.00 0.57 H new ATOM 0 HD23 LEU A 48 0.442 9.043 2.476 1.00 0.57 H new ATOM 750 N ILE A 49 1.995 10.401 -1.917 1.00 0.50 N ATOM 751 CA ILE A 49 1.963 11.652 -2.656 1.00 0.55 C ATOM 752 C ILE A 49 0.534 11.977 -3.113 1.00 0.49 C ATOM 753 O ILE A 49 0.123 13.133 -3.053 1.00 0.60 O ATOM 754 CB ILE A 49 2.949 11.583 -3.832 1.00 0.66 C ATOM 755 CG1 ILE A 49 4.375 11.243 -3.389 1.00 0.80 C ATOM 756 CG2 ILE A 49 2.924 12.876 -4.649 1.00 0.78 C ATOM 757 CD1 ILE A 49 5.027 12.346 -2.576 1.00 0.96 C ATOM 0 H ILE A 49 2.554 9.672 -2.361 1.00 0.50 H new ATOM 0 HA ILE A 49 2.277 12.467 -2.004 1.00 0.55 H new ATOM 0 HB ILE A 49 2.615 10.765 -4.470 1.00 0.66 H new ATOM 0 HG12 ILE A 49 4.356 10.327 -2.798 1.00 0.80 H new ATOM 0 HG13 ILE A 49 4.984 11.041 -4.270 1.00 0.80 H new ATOM 0 HG21 ILE A 49 3.632 12.799 -5.475 1.00 0.78 H new ATOM 0 HG22 ILE A 49 1.921 13.037 -5.045 1.00 0.78 H new ATOM 0 HG23 ILE A 49 3.201 13.715 -4.011 1.00 0.78 H new ATOM 0 HD11 ILE A 49 6.035 12.042 -2.293 1.00 0.96 H new ATOM 0 HD12 ILE A 49 5.076 13.257 -3.172 1.00 0.96 H new ATOM 0 HD13 ILE A 49 4.439 12.532 -1.677 1.00 0.96 H new ATOM 769 N THR A 50 -0.219 10.992 -3.609 1.00 0.48 N ATOM 770 CA THR A 50 -1.546 11.185 -4.151 1.00 0.60 C ATOM 771 C THR A 50 -2.587 11.123 -3.019 1.00 0.46 C ATOM 772 O THR A 50 -3.202 12.139 -2.699 1.00 0.53 O ATOM 773 CB THR A 50 -1.701 10.171 -5.301 1.00 0.86 C ATOM 774 OG1 THR A 50 -1.422 10.808 -6.529 1.00 2.04 O ATOM 775 CG2 THR A 50 -3.059 9.504 -5.396 1.00 2.03 C ATOM 0 H THR A 50 0.093 10.021 -3.641 1.00 0.48 H new ATOM 0 HA THR A 50 -1.713 12.172 -4.583 1.00 0.60 H new ATOM 0 HB THR A 50 -0.990 9.375 -5.079 1.00 0.86 H new ATOM 0 HG1 THR A 50 -1.519 10.164 -7.261 1.00 2.04 H new ATOM 0 HG21 THR A 50 -3.065 8.810 -6.236 1.00 2.03 H new ATOM 0 HG22 THR A 50 -3.262 8.960 -4.474 1.00 2.03 H new ATOM 0 HG23 THR A 50 -3.827 10.263 -5.546 1.00 2.03 H new ATOM 783 N ASN A 51 -2.828 9.960 -2.408 1.00 0.39 N ATOM 784 CA ASN A 51 -3.759 9.825 -1.305 1.00 0.32 C ATOM 785 C ASN A 51 -3.030 9.867 0.039 1.00 0.40 C ATOM 786 O ASN A 51 -2.251 8.978 0.371 1.00 0.94 O ATOM 787 CB ASN A 51 -4.512 8.499 -1.414 1.00 0.63 C ATOM 788 CG ASN A 51 -5.844 8.593 -0.695 1.00 1.92 C ATOM 789 OD1 ASN A 51 -6.009 9.401 0.212 1.00 3.07 O ATOM 790 ND2 ASN A 51 -6.823 7.803 -1.109 1.00 2.50 N ATOM 0 H ASN A 51 -2.375 9.085 -2.673 1.00 0.39 H new ATOM 0 HA ASN A 51 -4.459 10.659 -1.357 1.00 0.32 H new ATOM 0 HB2 ASN A 51 -4.673 8.249 -2.463 1.00 0.63 H new ATOM 0 HB3 ASN A 51 -3.914 7.696 -0.983 1.00 0.63 H new ATOM 0 HD21 ASN A 51 -7.742 7.858 -0.671 1.00 2.50 H new ATOM 0 HD22 ASN A 51 -6.658 7.140 -1.866 1.00 2.50 H new ATOM 797 N LYS A 52 -3.362 10.849 0.877 1.00 0.42 N ATOM 798 CA LYS A 52 -2.867 10.917 2.253 1.00 0.55 C ATOM 799 C LYS A 52 -3.658 10.016 3.213 1.00 0.46 C ATOM 800 O LYS A 52 -3.472 10.109 4.425 1.00 0.44 O ATOM 801 CB LYS A 52 -2.851 12.394 2.694 1.00 0.80 C ATOM 802 CG LYS A 52 -1.414 12.935 2.718 1.00 1.58 C ATOM 803 CD LYS A 52 -0.739 12.704 4.078 1.00 2.79 C ATOM 804 CE LYS A 52 -0.588 14.058 4.781 1.00 3.49 C ATOM 805 NZ LYS A 52 -0.178 13.917 6.193 1.00 5.26 N ATOM 0 H LYS A 52 -3.981 11.619 0.622 1.00 0.42 H new ATOM 0 HA LYS A 52 -1.851 10.525 2.288 1.00 0.55 H new ATOM 0 HB2 LYS A 52 -3.458 12.989 2.012 1.00 0.80 H new ATOM 0 HB3 LYS A 52 -3.298 12.489 3.684 1.00 0.80 H new ATOM 0 HG2 LYS A 52 -0.830 12.450 1.936 1.00 1.58 H new ATOM 0 HG3 LYS A 52 -1.424 14.002 2.494 1.00 1.58 H new ATOM 0 HD2 LYS A 52 -1.336 12.025 4.687 1.00 2.79 H new ATOM 0 HD3 LYS A 52 0.236 12.236 3.943 1.00 2.79 H new ATOM 0 HE2 LYS A 52 0.149 14.660 4.250 1.00 3.49 H new ATOM 0 HE3 LYS A 52 -1.534 14.597 4.732 1.00 3.49 H new ATOM 0 HZ1 LYS A 52 -0.089 14.859 6.625 1.00 5.26 H new ATOM 0 HZ2 LYS A 52 -0.893 13.366 6.709 1.00 5.26 H new ATOM 0 HZ3 LYS A 52 0.738 13.427 6.241 1.00 5.26 H new ATOM 819 N LYS A 53 -4.525 9.133 2.706 1.00 0.49 N ATOM 820 CA LYS A 53 -5.288 8.182 3.504 1.00 0.39 C ATOM 821 C LYS A 53 -4.934 6.774 3.079 1.00 0.43 C ATOM 822 O LYS A 53 -4.406 6.528 1.991 1.00 0.54 O ATOM 823 CB LYS A 53 -6.805 8.374 3.320 1.00 0.44 C ATOM 824 CG LYS A 53 -7.347 9.643 3.980 1.00 0.75 C ATOM 825 CD LYS A 53 -8.152 10.517 3.021 1.00 1.02 C ATOM 826 CE LYS A 53 -7.175 11.313 2.165 1.00 2.55 C ATOM 827 NZ LYS A 53 -6.690 12.507 2.888 1.00 3.32 N ATOM 0 H LYS A 53 -4.716 9.062 1.707 1.00 0.49 H new ATOM 0 HA LYS A 53 -5.037 8.351 4.551 1.00 0.39 H new ATOM 0 HB2 LYS A 53 -7.032 8.403 2.254 1.00 0.44 H new ATOM 0 HB3 LYS A 53 -7.325 7.509 3.733 1.00 0.44 H new ATOM 0 HG2 LYS A 53 -7.977 9.366 4.825 1.00 0.75 H new ATOM 0 HG3 LYS A 53 -6.514 10.222 4.379 1.00 0.75 H new ATOM 0 HD2 LYS A 53 -8.793 9.900 2.391 1.00 1.02 H new ATOM 0 HD3 LYS A 53 -8.805 11.190 3.577 1.00 1.02 H new ATOM 0 HE2 LYS A 53 -6.330 10.682 1.889 1.00 2.55 H new ATOM 0 HE3 LYS A 53 -7.662 11.617 1.238 1.00 2.55 H new ATOM 0 HZ1 LYS A 53 -5.916 12.948 2.351 1.00 3.32 H new ATOM 0 HZ2 LYS A 53 -7.469 13.188 2.995 1.00 3.32 H new ATOM 0 HZ3 LYS A 53 -6.343 12.227 3.828 1.00 3.32 H new ATOM 841 N CYS A 54 -5.293 5.843 3.954 1.00 0.39 N ATOM 842 CA CYS A 54 -5.189 4.433 3.641 1.00 0.32 C ATOM 843 C CYS A 54 -6.175 4.161 2.501 1.00 0.34 C ATOM 844 O CYS A 54 -7.301 4.644 2.567 1.00 0.42 O ATOM 845 CB CYS A 54 -5.576 3.664 4.902 1.00 0.38 C ATOM 846 SG CYS A 54 -5.469 1.869 4.631 1.00 0.59 S ATOM 0 H CYS A 54 -5.658 6.044 4.885 1.00 0.39 H new ATOM 0 HA CYS A 54 -4.188 4.131 3.333 1.00 0.32 H new ATOM 0 HB2 CYS A 54 -4.919 3.951 5.723 1.00 0.38 H new ATOM 0 HB3 CYS A 54 -6.591 3.931 5.198 1.00 0.38 H new ATOM 0 HG CYS A 54 -6.032 1.246 5.623 1.00 0.59 H new ATOM 851 N PRO A 55 -5.808 3.397 1.464 1.00 0.32 N ATOM 852 CA PRO A 55 -6.711 3.085 0.375 1.00 0.39 C ATOM 853 C PRO A 55 -7.836 2.165 0.854 1.00 0.47 C ATOM 854 O PRO A 55 -8.967 2.290 0.398 1.00 0.71 O ATOM 855 CB PRO A 55 -5.828 2.399 -0.667 1.00 0.35 C ATOM 856 CG PRO A 55 -4.763 1.707 0.160 1.00 0.45 C ATOM 857 CD PRO A 55 -4.544 2.708 1.288 1.00 0.29 C ATOM 0 HA PRO A 55 -7.204 3.969 -0.030 1.00 0.39 H new ATOM 0 HB2 PRO A 55 -6.396 1.686 -1.265 1.00 0.35 H new ATOM 0 HB3 PRO A 55 -5.392 3.120 -1.359 1.00 0.35 H new ATOM 0 HG2 PRO A 55 -5.099 0.739 0.532 1.00 0.45 H new ATOM 0 HG3 PRO A 55 -3.852 1.530 -0.412 1.00 0.45 H new ATOM 0 HD2 PRO A 55 -4.245 2.202 2.206 1.00 0.29 H new ATOM 0 HD3 PRO A 55 -3.749 3.410 1.037 1.00 0.29 H new ATOM 865 N ILE A 56 -7.517 1.217 1.741 1.00 0.42 N ATOM 866 CA ILE A 56 -8.451 0.193 2.186 1.00 0.50 C ATOM 867 C ILE A 56 -9.333 0.776 3.283 1.00 0.53 C ATOM 868 O ILE A 56 -10.537 0.935 3.109 1.00 0.61 O ATOM 869 CB ILE A 56 -7.688 -1.058 2.646 1.00 0.52 C ATOM 870 CG1 ILE A 56 -7.094 -1.727 1.396 1.00 0.62 C ATOM 871 CG2 ILE A 56 -8.608 -2.062 3.360 1.00 0.53 C ATOM 872 CD1 ILE A 56 -5.856 -2.529 1.766 1.00 0.86 C ATOM 0 H ILE A 56 -6.595 1.143 2.170 1.00 0.42 H new ATOM 0 HA ILE A 56 -9.095 -0.120 1.364 1.00 0.50 H new ATOM 0 HB ILE A 56 -6.915 -0.759 3.354 1.00 0.52 H new ATOM 0 HG12 ILE A 56 -7.836 -2.381 0.938 1.00 0.62 H new ATOM 0 HG13 ILE A 56 -6.837 -0.969 0.656 1.00 0.62 H new ATOM 0 HG21 ILE A 56 -8.028 -2.932 3.668 1.00 0.53 H new ATOM 0 HG22 ILE A 56 -9.049 -1.590 4.238 1.00 0.53 H new ATOM 0 HG23 ILE A 56 -9.400 -2.377 2.680 1.00 0.53 H new ATOM 0 HD11 ILE A 56 -5.445 -2.998 0.872 1.00 0.86 H new ATOM 0 HD12 ILE A 56 -5.110 -1.865 2.203 1.00 0.86 H new ATOM 0 HD13 ILE A 56 -6.124 -3.300 2.489 1.00 0.86 H new ATOM 884 N CYS A 57 -8.728 1.071 4.435 1.00 0.50 N ATOM 885 CA CYS A 57 -9.465 1.503 5.609 1.00 0.55 C ATOM 886 C CYS A 57 -9.905 2.972 5.471 1.00 0.42 C ATOM 887 O CYS A 57 -10.787 3.406 6.204 1.00 0.43 O ATOM 888 CB CYS A 57 -8.628 1.208 6.867 1.00 0.67 C ATOM 889 SG CYS A 57 -6.937 1.879 6.813 1.00 0.64 S ATOM 0 H CYS A 57 -7.719 1.016 4.573 1.00 0.50 H new ATOM 0 HA CYS A 57 -10.393 0.939 5.707 1.00 0.55 H new ATOM 0 HB2 CYS A 57 -9.142 1.618 7.736 1.00 0.67 H new ATOM 0 HB3 CYS A 57 -8.574 0.129 7.009 1.00 0.67 H new ATOM 0 HG CYS A 57 -6.564 2.016 5.575 1.00 0.64 H new ATOM 894 N ARG A 58 -9.369 3.719 4.494 1.00 0.38 N ATOM 895 CA ARG A 58 -9.942 4.989 4.041 1.00 0.39 C ATOM 896 C ARG A 58 -9.867 6.075 5.114 1.00 0.42 C ATOM 897 O ARG A 58 -10.773 6.899 5.219 1.00 0.64 O ATOM 898 CB ARG A 58 -11.371 4.741 3.509 1.00 0.47 C ATOM 899 CG ARG A 58 -11.695 5.481 2.203 1.00 0.59 C ATOM 900 CD ARG A 58 -11.473 6.996 2.263 1.00 1.51 C ATOM 901 NE ARG A 58 -12.251 7.697 1.230 1.00 2.01 N ATOM 902 CZ ARG A 58 -13.500 8.154 1.397 1.00 2.72 C ATOM 903 NH1 ARG A 58 -14.132 7.984 2.560 1.00 3.93 N ATOM 904 NH2 ARG A 58 -14.121 8.784 0.397 1.00 3.07 N ATOM 0 H ARG A 58 -8.520 3.454 3.995 1.00 0.38 H new ATOM 0 HA ARG A 58 -9.344 5.380 3.218 1.00 0.39 H new ATOM 0 HB2 ARG A 58 -11.507 3.671 3.350 1.00 0.47 H new ATOM 0 HB3 ARG A 58 -12.088 5.044 4.272 1.00 0.47 H new ATOM 0 HG2 ARG A 58 -11.081 5.067 1.403 1.00 0.59 H new ATOM 0 HG3 ARG A 58 -12.735 5.288 1.939 1.00 0.59 H new ATOM 0 HD2 ARG A 58 -11.756 7.367 3.248 1.00 1.51 H new ATOM 0 HD3 ARG A 58 -10.413 7.215 2.133 1.00 1.51 H new ATOM 0 HE ARG A 58 -11.809 7.846 0.323 1.00 2.01 H new ATOM 0 HH11 ARG A 58 -13.665 7.504 3.329 1.00 3.93 H new ATOM 0 HH12 ARG A 58 -15.082 8.334 2.680 1.00 3.93 H new ATOM 0 HH21 ARG A 58 -13.645 8.918 -0.495 1.00 3.07 H new ATOM 0 HH22 ARG A 58 -15.071 9.131 0.525 1.00 3.07 H new ATOM 918 N VAL A 59 -8.762 6.151 5.861 1.00 0.41 N ATOM 919 CA VAL A 59 -8.560 7.210 6.841 1.00 0.44 C ATOM 920 C VAL A 59 -7.164 7.765 6.730 1.00 0.43 C ATOM 921 O VAL A 59 -6.247 7.060 6.326 1.00 0.41 O ATOM 922 CB VAL A 59 -8.771 6.707 8.267 1.00 0.47 C ATOM 923 CG1 VAL A 59 -10.000 5.821 8.334 1.00 0.49 C ATOM 924 CG2 VAL A 59 -7.579 5.952 8.857 1.00 0.47 C ATOM 0 H VAL A 59 -7.992 5.485 5.801 1.00 0.41 H new ATOM 0 HA VAL A 59 -9.294 7.987 6.629 1.00 0.44 H new ATOM 0 HB VAL A 59 -8.900 7.605 8.872 1.00 0.47 H new ATOM 0 HG11 VAL A 59 -10.139 5.469 9.356 1.00 0.49 H new ATOM 0 HG12 VAL A 59 -10.876 6.390 8.024 1.00 0.49 H new ATOM 0 HG13 VAL A 59 -9.869 4.966 7.670 1.00 0.49 H new ATOM 0 HG21 VAL A 59 -7.817 5.632 9.871 1.00 0.47 H new ATOM 0 HG22 VAL A 59 -7.361 5.078 8.242 1.00 0.47 H new ATOM 0 HG23 VAL A 59 -6.708 6.607 8.878 1.00 0.47 H new ATOM 934 N ASP A 60 -6.965 9.011 7.129 1.00 0.47 N ATOM 935 CA ASP A 60 -5.641 9.556 7.160 1.00 0.43 C ATOM 936 C ASP A 60 -4.945 8.848 8.298 1.00 0.47 C ATOM 937 O ASP A 60 -5.435 8.866 9.422 1.00 0.63 O ATOM 938 CB ASP A 60 -5.656 11.065 7.412 1.00 0.51 C ATOM 939 CG ASP A 60 -6.391 11.858 6.327 1.00 0.83 C ATOM 940 OD1 ASP A 60 -7.633 11.744 6.244 1.00 1.43 O ATOM 941 OD2 ASP A 60 -5.702 12.519 5.514 1.00 2.34 O ATOM 0 H ASP A 60 -7.702 9.648 7.430 1.00 0.47 H new ATOM 0 HA ASP A 60 -5.137 9.410 6.205 1.00 0.43 H new ATOM 0 HB2 ASP A 60 -6.127 11.260 8.375 1.00 0.51 H new ATOM 0 HB3 ASP A 60 -4.629 11.424 7.481 1.00 0.51 H new ATOM 946 N ILE A 61 -3.820 8.208 7.996 1.00 0.44 N ATOM 947 CA ILE A 61 -3.061 7.410 8.941 1.00 0.58 C ATOM 948 C ILE A 61 -2.845 8.116 10.290 1.00 0.71 C ATOM 949 O ILE A 61 -2.777 7.452 11.319 1.00 0.81 O ATOM 950 CB ILE A 61 -1.750 6.969 8.284 1.00 0.65 C ATOM 951 CG1 ILE A 61 -2.023 6.314 6.917 1.00 0.63 C ATOM 952 CG2 ILE A 61 -1.064 5.961 9.192 1.00 0.83 C ATOM 953 CD1 ILE A 61 -1.674 7.265 5.774 1.00 0.67 C ATOM 0 H ILE A 61 -3.405 8.233 7.065 1.00 0.44 H new ATOM 0 HA ILE A 61 -3.643 6.523 9.191 1.00 0.58 H new ATOM 0 HB ILE A 61 -1.115 7.842 8.133 1.00 0.65 H new ATOM 0 HG12 ILE A 61 -1.438 5.399 6.825 1.00 0.63 H new ATOM 0 HG13 ILE A 61 -3.073 6.029 6.850 1.00 0.63 H new ATOM 0 HG21 ILE A 61 -0.128 5.638 8.736 1.00 0.83 H new ATOM 0 HG22 ILE A 61 -0.857 6.423 10.157 1.00 0.83 H new ATOM 0 HG23 ILE A 61 -1.715 5.098 9.335 1.00 0.83 H new ATOM 0 HD11 ILE A 61 -1.876 6.777 4.820 1.00 0.67 H new ATOM 0 HD12 ILE A 61 -2.278 8.168 5.855 1.00 0.67 H new ATOM 0 HD13 ILE A 61 -0.618 7.529 5.830 1.00 0.67 H new