USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 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 147:sc= 0.95 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.432 K(o=-4.2,f=-7.3) USER MOD Set 1.3: A 54 CYS SG : rot 171:sc= -0.774! USER MOD Set 1.4: A 57 CYS SG : rot -36:sc= -3.94! USER MOD Set 2.1: A 17 CYS SG : rot -147:sc= 0.915 USER MOD Set 2.2: A 20 CYS SG : rot 44:sc= -1.13! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.465 K(o=-3.1,f=-6.6) USER MOD Set 2.4: A 43 CYS SG : rot 130:sc= -3.33! USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0.731 (180deg=0.704) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 41:sc= 0.864 USER MOD Single : A 36 MET CE :methyl 164:sc= -0.439 (180deg=-1.13) USER MOD Single : A 41 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.019) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -80:sc= 0.0722 USER MOD Single : A 51 ASN : amide:sc= -0.465 K(o=-0.46,f=-3.2!) USER MOD Single : A 52 LYS NZ :NH3+ 153:sc= -0.0356 (180deg=-1.03) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.593 -7.830 3.972 1.00 0.51 N ATOM 186 CA GLU A 14 -0.363 -7.854 3.194 1.00 0.97 C ATOM 187 C GLU A 14 -0.435 -8.799 1.984 1.00 1.59 C ATOM 188 O GLU A 14 0.503 -9.541 1.708 1.00 2.61 O ATOM 189 CB GLU A 14 0.847 -8.169 4.090 1.00 1.77 C ATOM 190 CG GLU A 14 0.791 -9.509 4.841 1.00 2.81 C ATOM 191 CD GLU A 14 2.193 -9.972 5.264 1.00 3.82 C ATOM 192 OE1 GLU A 14 3.081 -9.102 5.431 1.00 4.60 O ATOM 193 OE2 GLU A 14 2.379 -11.202 5.401 1.00 4.56 O ATOM 0 HA GLU A 14 -0.232 -6.853 2.783 1.00 0.97 H new ATOM 0 HB2 GLU A 14 1.745 -8.157 3.473 1.00 1.77 H new ATOM 0 HB3 GLU A 14 0.952 -7.368 4.822 1.00 1.77 H new ATOM 0 HG2 GLU A 14 0.158 -9.408 5.723 1.00 2.81 H new ATOM 0 HG3 GLU A 14 0.333 -10.266 4.205 1.00 2.81 H new ATOM 200 N GLU A 15 -1.512 -8.747 1.202 1.00 1.47 N ATOM 201 CA GLU A 15 -1.686 -9.566 0.029 1.00 2.06 C ATOM 202 C GLU A 15 -2.407 -8.722 -1.025 1.00 1.47 C ATOM 203 O GLU A 15 -3.362 -8.028 -0.690 1.00 2.09 O ATOM 204 CB GLU A 15 -2.485 -10.837 0.389 1.00 3.20 C ATOM 205 CG GLU A 15 -1.784 -12.102 -0.138 1.00 4.38 C ATOM 206 CD GLU A 15 -2.735 -13.195 -0.641 1.00 5.26 C ATOM 207 OE1 GLU A 15 -3.941 -13.163 -0.317 1.00 5.03 O ATOM 208 OE2 GLU A 15 -2.290 -13.985 -1.506 1.00 6.47 O ATOM 0 H GLU A 15 -2.296 -8.119 1.379 1.00 1.47 H new ATOM 0 HA GLU A 15 -0.725 -9.894 -0.368 1.00 2.06 H new ATOM 0 HB2 GLU A 15 -2.598 -10.905 1.471 1.00 3.20 H new ATOM 0 HB3 GLU A 15 -3.488 -10.771 -0.033 1.00 3.20 H new ATOM 0 HG2 GLU A 15 -1.114 -11.819 -0.950 1.00 4.38 H new ATOM 0 HG3 GLU A 15 -1.164 -12.516 0.657 1.00 4.38 H new ATOM 215 N LYS A 16 -1.964 -8.817 -2.285 1.00 1.46 N ATOM 216 CA LYS A 16 -2.487 -8.130 -3.472 1.00 0.92 C ATOM 217 C LYS A 16 -2.495 -6.600 -3.347 1.00 0.81 C ATOM 218 O LYS A 16 -3.308 -6.004 -2.646 1.00 0.86 O ATOM 219 CB LYS A 16 -3.876 -8.644 -3.884 1.00 1.07 C ATOM 220 CG LYS A 16 -3.962 -10.162 -4.115 1.00 2.49 C ATOM 221 CD LYS A 16 -4.053 -10.932 -2.801 1.00 4.10 C ATOM 222 CE LYS A 16 -4.866 -12.227 -2.931 1.00 5.39 C ATOM 223 NZ LYS A 16 -4.111 -13.324 -3.567 1.00 7.00 N ATOM 0 H LYS A 16 -1.174 -9.419 -2.518 1.00 1.46 H new ATOM 0 HA LYS A 16 -1.782 -8.378 -4.266 1.00 0.92 H new ATOM 0 HB2 LYS A 16 -4.594 -8.367 -3.112 1.00 1.07 H new ATOM 0 HB3 LYS A 16 -4.180 -8.134 -4.798 1.00 1.07 H new ATOM 0 HG2 LYS A 16 -4.834 -10.387 -4.729 1.00 2.49 H new ATOM 0 HG3 LYS A 16 -3.086 -10.495 -4.671 1.00 2.49 H new ATOM 0 HD2 LYS A 16 -3.048 -11.172 -2.454 1.00 4.10 H new ATOM 0 HD3 LYS A 16 -4.509 -10.296 -2.042 1.00 4.10 H new ATOM 0 HE2 LYS A 16 -5.192 -12.545 -1.941 1.00 5.39 H new ATOM 0 HE3 LYS A 16 -5.765 -12.027 -3.514 1.00 5.39 H new ATOM 0 HZ1 LYS A 16 -4.753 -14.118 -3.765 1.00 7.00 H new ATOM 0 HZ2 LYS A 16 -3.692 -12.987 -4.457 1.00 7.00 H new ATOM 0 HZ3 LYS A 16 -3.355 -13.642 -2.927 1.00 7.00 H new ATOM 237 N CYS A 17 -1.601 -5.946 -4.091 1.00 0.76 N ATOM 238 CA CYS A 17 -1.557 -4.498 -4.171 1.00 0.63 C ATOM 239 C CYS A 17 -2.901 -3.985 -4.700 1.00 0.67 C ATOM 240 O CYS A 17 -3.587 -4.652 -5.470 1.00 0.88 O ATOM 241 CB CYS A 17 -0.386 -4.048 -5.066 1.00 0.52 C ATOM 242 SG CYS A 17 0.023 -2.276 -4.927 1.00 0.30 S ATOM 0 H CYS A 17 -0.889 -6.413 -4.653 1.00 0.76 H new ATOM 0 HA CYS A 17 -1.389 -4.076 -3.180 1.00 0.63 H new ATOM 0 HB2 CYS A 17 0.497 -4.634 -4.812 1.00 0.52 H new ATOM 0 HB3 CYS A 17 -0.630 -4.273 -6.104 1.00 0.52 H new ATOM 0 HG CYS A 17 0.443 -1.836 -6.076 1.00 0.30 H new ATOM 247 N THR A 18 -3.260 -2.769 -4.303 1.00 0.56 N ATOM 248 CA THR A 18 -4.518 -2.157 -4.708 1.00 0.59 C ATOM 249 C THR A 18 -4.285 -0.809 -5.369 1.00 0.51 C ATOM 250 O THR A 18 -5.103 -0.389 -6.180 1.00 0.57 O ATOM 251 CB THR A 18 -5.520 -2.148 -3.553 1.00 0.68 C ATOM 252 OG1 THR A 18 -6.828 -2.348 -4.041 1.00 1.49 O ATOM 253 CG2 THR A 18 -5.504 -0.837 -2.785 1.00 1.18 C ATOM 0 H THR A 18 -2.689 -2.183 -3.694 1.00 0.56 H new ATOM 0 HA THR A 18 -4.985 -2.768 -5.481 1.00 0.59 H new ATOM 0 HB THR A 18 -5.225 -2.954 -2.881 1.00 0.68 H new ATOM 0 HG1 THR A 18 -7.461 -2.342 -3.293 1.00 1.49 H new ATOM 0 HG21 THR A 18 -6.233 -0.881 -1.975 1.00 1.18 H new ATOM 0 HG22 THR A 18 -4.510 -0.671 -2.370 1.00 1.18 H new ATOM 0 HG23 THR A 18 -5.758 -0.018 -3.458 1.00 1.18 H new ATOM 261 N ILE A 19 -3.159 -0.151 -5.084 1.00 0.40 N ATOM 262 CA ILE A 19 -2.752 1.044 -5.791 1.00 0.37 C ATOM 263 C ILE A 19 -2.433 0.668 -7.234 1.00 0.39 C ATOM 264 O ILE A 19 -2.751 1.419 -8.151 1.00 0.46 O ATOM 265 CB ILE A 19 -1.559 1.655 -5.043 1.00 0.33 C ATOM 266 CG1 ILE A 19 -2.042 2.253 -3.709 1.00 0.34 C ATOM 267 CG2 ILE A 19 -0.869 2.744 -5.864 1.00 0.37 C ATOM 268 CD1 ILE A 19 -1.805 1.341 -2.509 1.00 0.38 C ATOM 0 H ILE A 19 -2.509 -0.440 -4.353 1.00 0.40 H new ATOM 0 HA ILE A 19 -3.539 1.797 -5.824 1.00 0.37 H new ATOM 0 HB ILE A 19 -0.835 0.860 -4.864 1.00 0.33 H new ATOM 0 HG12 ILE A 19 -1.532 3.202 -3.540 1.00 0.34 H new ATOM 0 HG13 ILE A 19 -3.107 2.472 -3.783 1.00 0.34 H new ATOM 0 HG21 ILE A 19 -0.030 3.150 -5.298 1.00 0.37 H new ATOM 0 HG22 ILE A 19 -0.504 2.319 -6.799 1.00 0.37 H new ATOM 0 HG23 ILE A 19 -1.580 3.541 -6.081 1.00 0.37 H new ATOM 0 HD11 ILE A 19 -2.170 1.828 -1.605 1.00 0.38 H new ATOM 0 HD12 ILE A 19 -2.337 0.401 -2.656 1.00 0.38 H new ATOM 0 HD13 ILE A 19 -0.738 1.142 -2.408 1.00 0.38 H new ATOM 280 N CYS A 20 -1.849 -0.515 -7.444 1.00 0.38 N ATOM 281 CA CYS A 20 -1.577 -0.997 -8.791 1.00 0.44 C ATOM 282 C CYS A 20 -2.828 -1.601 -9.448 1.00 0.38 C ATOM 283 O CYS A 20 -2.726 -2.142 -10.545 1.00 0.47 O ATOM 284 CB CYS A 20 -0.468 -2.047 -8.740 1.00 0.68 C ATOM 285 SG CYS A 20 1.092 -1.276 -8.226 1.00 0.88 S ATOM 0 H CYS A 20 -1.559 -1.150 -6.700 1.00 0.38 H new ATOM 0 HA CYS A 20 -1.264 -0.145 -9.395 1.00 0.44 H new ATOM 0 HB2 CYS A 20 -0.738 -2.840 -8.043 1.00 0.68 H new ATOM 0 HB3 CYS A 20 -0.349 -2.510 -9.719 1.00 0.68 H new ATOM 0 HG CYS A 20 0.870 -0.468 -7.232 1.00 0.88 H new ATOM 290 N LEU A 21 -3.989 -1.568 -8.777 1.00 0.38 N ATOM 291 CA LEU A 21 -5.208 -2.282 -9.158 1.00 0.44 C ATOM 292 C LEU A 21 -4.924 -3.699 -9.674 1.00 0.51 C ATOM 293 O LEU A 21 -5.551 -4.173 -10.618 1.00 0.77 O ATOM 294 CB LEU A 21 -6.067 -1.460 -10.119 1.00 0.53 C ATOM 295 CG LEU A 21 -6.945 -0.459 -9.364 1.00 0.63 C ATOM 296 CD1 LEU A 21 -6.203 0.841 -9.065 1.00 0.85 C ATOM 297 CD2 LEU A 21 -8.193 -0.147 -10.191 1.00 0.92 C ATOM 0 H LEU A 21 -4.105 -1.022 -7.923 1.00 0.38 H new ATOM 0 HA LEU A 21 -5.796 -2.414 -8.250 1.00 0.44 H new ATOM 0 HB2 LEU A 21 -5.424 -0.927 -10.819 1.00 0.53 H new ATOM 0 HB3 LEU A 21 -6.696 -2.127 -10.708 1.00 0.53 H new ATOM 0 HG LEU A 21 -7.221 -0.915 -8.413 1.00 0.63 H new ATOM 0 HD11 LEU A 21 -6.864 1.522 -8.528 1.00 0.85 H new ATOM 0 HD12 LEU A 21 -5.327 0.627 -8.452 1.00 0.85 H new ATOM 0 HD13 LEU A 21 -5.888 1.303 -10.000 1.00 0.85 H new ATOM 0 HD21 LEU A 21 -8.817 0.566 -9.652 1.00 0.92 H new ATOM 0 HD22 LEU A 21 -7.897 0.281 -11.149 1.00 0.92 H new ATOM 0 HD23 LEU A 21 -8.755 -1.065 -10.362 1.00 0.92 H new ATOM 309 N SER A 22 -3.974 -4.388 -9.048 1.00 0.45 N ATOM 310 CA SER A 22 -3.511 -5.704 -9.470 1.00 0.47 C ATOM 311 C SER A 22 -2.578 -6.280 -8.415 1.00 0.42 C ATOM 312 O SER A 22 -2.005 -5.549 -7.612 1.00 0.50 O ATOM 313 CB SER A 22 -2.754 -5.614 -10.801 1.00 0.62 C ATOM 314 OG SER A 22 -3.644 -5.766 -11.887 1.00 1.73 O ATOM 0 H SER A 22 -3.496 -4.039 -8.217 1.00 0.45 H new ATOM 0 HA SER A 22 -4.382 -6.347 -9.597 1.00 0.47 H new ATOM 0 HB2 SER A 22 -2.245 -4.653 -10.872 1.00 0.62 H new ATOM 0 HB3 SER A 22 -1.985 -6.386 -10.842 1.00 0.62 H new ATOM 0 HG SER A 22 -4.471 -5.273 -11.704 1.00 1.73 H new ATOM 320 N ILE A 23 -2.421 -7.605 -8.446 1.00 0.48 N ATOM 321 CA ILE A 23 -1.598 -8.362 -7.531 1.00 0.49 C ATOM 322 C ILE A 23 -0.152 -7.877 -7.498 1.00 0.47 C ATOM 323 O ILE A 23 0.336 -7.228 -8.421 1.00 0.51 O ATOM 324 CB ILE A 23 -1.732 -9.858 -7.836 1.00 0.55 C ATOM 325 CG1 ILE A 23 -1.422 -10.278 -9.277 1.00 0.58 C ATOM 326 CG2 ILE A 23 -3.176 -10.277 -7.582 1.00 0.72 C ATOM 327 CD1 ILE A 23 0.062 -10.517 -9.480 1.00 2.12 C ATOM 0 H ILE A 23 -2.885 -8.192 -9.139 1.00 0.48 H new ATOM 0 HA ILE A 23 -1.962 -8.194 -6.517 1.00 0.49 H new ATOM 0 HB ILE A 23 -0.995 -10.337 -7.192 1.00 0.55 H new ATOM 0 HG12 ILE A 23 -1.974 -11.186 -9.519 1.00 0.58 H new ATOM 0 HG13 ILE A 23 -1.764 -9.504 -9.964 1.00 0.58 H new ATOM 0 HG21 ILE A 23 -3.289 -11.340 -7.794 1.00 0.72 H new ATOM 0 HG22 ILE A 23 -3.432 -10.086 -6.540 1.00 0.72 H new ATOM 0 HG23 ILE A 23 -3.840 -9.705 -8.230 1.00 0.72 H new ATOM 0 HD11 ILE A 23 0.245 -10.813 -10.513 1.00 2.12 H new ATOM 0 HD12 ILE A 23 0.611 -9.601 -9.263 1.00 2.12 H new ATOM 0 HD13 ILE A 23 0.398 -11.309 -8.811 1.00 2.12 H new ATOM 339 N LEU A 24 0.533 -8.189 -6.396 1.00 0.51 N ATOM 340 CA LEU A 24 1.931 -7.880 -6.237 1.00 0.57 C ATOM 341 C LEU A 24 2.786 -8.750 -7.145 1.00 0.75 C ATOM 342 O LEU A 24 2.412 -9.851 -7.538 1.00 0.81 O ATOM 343 CB LEU A 24 2.347 -8.088 -4.774 1.00 0.65 C ATOM 344 CG LEU A 24 2.108 -6.856 -3.900 1.00 0.57 C ATOM 345 CD1 LEU A 24 2.488 -7.130 -2.446 1.00 0.70 C ATOM 346 CD2 LEU A 24 2.922 -5.651 -4.374 1.00 0.70 C ATOM 0 H LEU A 24 0.120 -8.665 -5.594 1.00 0.51 H new ATOM 0 HA LEU A 24 2.086 -6.837 -6.515 1.00 0.57 H new ATOM 0 HB2 LEU A 24 1.793 -8.931 -4.362 1.00 0.65 H new ATOM 0 HB3 LEU A 24 3.404 -8.352 -4.737 1.00 0.65 H new ATOM 0 HG LEU A 24 1.044 -6.632 -3.980 1.00 0.57 H new ATOM 0 HD11 LEU A 24 2.308 -6.237 -1.848 1.00 0.70 H new ATOM 0 HD12 LEU A 24 1.885 -7.952 -2.061 1.00 0.70 H new ATOM 0 HD13 LEU A 24 3.543 -7.397 -2.390 1.00 0.70 H new ATOM 0 HD21 LEU A 24 2.722 -4.799 -3.725 1.00 0.70 H new ATOM 0 HD22 LEU A 24 3.984 -5.893 -4.338 1.00 0.70 H new ATOM 0 HD23 LEU A 24 2.641 -5.402 -5.397 1.00 0.70 H new ATOM 410 N ASP A 29 11.620 -4.788 -3.588 1.00 0.62 N ATOM 411 CA ASP A 29 11.415 -4.518 -2.172 1.00 0.62 C ATOM 412 C ASP A 29 10.022 -3.920 -2.012 1.00 0.59 C ATOM 413 O ASP A 29 9.678 -2.944 -2.679 1.00 0.66 O ATOM 414 CB ASP A 29 12.486 -3.548 -1.640 1.00 0.88 C ATOM 415 CG ASP A 29 13.101 -4.055 -0.336 1.00 1.20 C ATOM 416 OD1 ASP A 29 14.026 -4.889 -0.423 1.00 2.30 O ATOM 417 OD2 ASP A 29 12.644 -3.598 0.737 1.00 1.72 O ATOM 0 HA ASP A 29 11.500 -5.440 -1.597 1.00 0.62 H new ATOM 0 HB2 ASP A 29 13.269 -3.422 -2.388 1.00 0.88 H new ATOM 0 HB3 ASP A 29 12.041 -2.567 -1.476 1.00 0.88 H new ATOM 422 N VAL A 30 9.202 -4.488 -1.133 1.00 0.62 N ATOM 423 CA VAL A 30 7.882 -3.950 -0.843 1.00 0.59 C ATOM 424 C VAL A 30 7.932 -3.112 0.432 1.00 0.63 C ATOM 425 O VAL A 30 8.977 -3.033 1.079 1.00 0.75 O ATOM 426 CB VAL A 30 6.863 -5.078 -0.735 1.00 0.55 C ATOM 427 CG1 VAL A 30 6.552 -5.647 -2.110 1.00 0.55 C ATOM 428 CG2 VAL A 30 7.337 -6.176 0.198 1.00 0.61 C ATOM 0 H VAL A 30 9.434 -5.330 -0.606 1.00 0.62 H new ATOM 0 HA VAL A 30 7.568 -3.301 -1.660 1.00 0.59 H new ATOM 0 HB VAL A 30 5.951 -4.657 -0.312 1.00 0.55 H new ATOM 0 HG11 VAL A 30 5.823 -6.451 -2.014 1.00 0.55 H new ATOM 0 HG12 VAL A 30 6.144 -4.861 -2.745 1.00 0.55 H new ATOM 0 HG13 VAL A 30 7.466 -6.037 -2.558 1.00 0.55 H new ATOM 0 HG21 VAL A 30 6.583 -6.962 0.248 1.00 0.61 H new ATOM 0 HG22 VAL A 30 8.272 -6.593 -0.177 1.00 0.61 H new ATOM 0 HG23 VAL A 30 7.498 -5.763 1.194 1.00 0.61 H new ATOM 438 N ARG A 31 6.824 -2.469 0.813 1.00 0.56 N ATOM 439 CA ARG A 31 6.807 -1.699 2.053 1.00 0.59 C ATOM 440 C ARG A 31 5.387 -1.499 2.552 1.00 0.56 C ATOM 441 O ARG A 31 4.452 -1.385 1.768 1.00 0.53 O ATOM 442 CB ARG A 31 7.501 -0.341 1.871 1.00 0.59 C ATOM 443 CG ARG A 31 8.470 -0.002 3.007 1.00 0.76 C ATOM 444 CD ARG A 31 9.682 -0.932 2.906 1.00 1.60 C ATOM 445 NE ARG A 31 10.801 -0.506 3.750 1.00 2.02 N ATOM 446 CZ ARG A 31 12.031 -1.021 3.633 1.00 2.85 C ATOM 447 NH1 ARG A 31 12.268 -1.995 2.755 1.00 3.58 N ATOM 448 NH2 ARG A 31 13.020 -0.554 4.394 1.00 3.20 N ATOM 0 H ARG A 31 5.947 -2.467 0.292 1.00 0.56 H new ATOM 0 HA ARG A 31 7.358 -2.270 2.800 1.00 0.59 H new ATOM 0 HB2 ARG A 31 8.045 -0.342 0.926 1.00 0.59 H new ATOM 0 HB3 ARG A 31 6.744 0.440 1.802 1.00 0.59 H new ATOM 0 HG2 ARG A 31 8.785 1.039 2.938 1.00 0.76 H new ATOM 0 HG3 ARG A 31 7.979 -0.123 3.973 1.00 0.76 H new ATOM 0 HD2 ARG A 31 9.384 -1.941 3.190 1.00 1.60 H new ATOM 0 HD3 ARG A 31 10.013 -0.977 1.868 1.00 1.60 H new ATOM 0 HE ARG A 31 10.636 0.212 4.455 1.00 2.02 H new ATOM 0 HH11 ARG A 31 11.511 -2.350 2.170 1.00 3.58 H new ATOM 0 HH12 ARG A 31 13.206 -2.386 2.668 1.00 3.58 H new ATOM 0 HH21 ARG A 31 12.839 0.194 5.063 1.00 3.20 H new ATOM 0 HH22 ARG A 31 13.958 -0.944 4.307 1.00 3.20 H new ATOM 462 N ARG A 32 5.219 -1.423 3.869 1.00 0.63 N ATOM 463 CA ARG A 32 3.921 -1.320 4.496 1.00 0.61 C ATOM 464 C ARG A 32 3.744 0.049 5.108 1.00 0.57 C ATOM 465 O ARG A 32 4.730 0.661 5.517 1.00 0.63 O ATOM 466 CB ARG A 32 3.768 -2.456 5.509 1.00 0.82 C ATOM 467 CG ARG A 32 4.770 -2.423 6.670 1.00 1.14 C ATOM 468 CD ARG A 32 5.045 -3.856 7.139 1.00 1.40 C ATOM 469 NE ARG A 32 6.081 -3.889 8.179 1.00 1.89 N ATOM 470 CZ ARG A 32 5.889 -3.609 9.472 1.00 1.98 C ATOM 471 NH1 ARG A 32 4.664 -3.338 9.925 1.00 2.99 N ATOM 472 NH2 ARG A 32 6.930 -3.594 10.308 1.00 2.49 N ATOM 0 H ARG A 32 5.994 -1.432 4.532 1.00 0.63 H new ATOM 0 HA ARG A 32 3.127 -1.428 3.757 1.00 0.61 H new ATOM 0 HB2 ARG A 32 2.758 -2.425 5.918 1.00 0.82 H new ATOM 0 HB3 ARG A 32 3.871 -3.407 4.986 1.00 0.82 H new ATOM 0 HG2 ARG A 32 5.698 -1.947 6.352 1.00 1.14 H new ATOM 0 HG3 ARG A 32 4.372 -1.828 7.492 1.00 1.14 H new ATOM 0 HD2 ARG A 32 4.126 -4.297 7.525 1.00 1.40 H new ATOM 0 HD3 ARG A 32 5.359 -4.464 6.291 1.00 1.40 H new ATOM 0 HE ARG A 32 7.025 -4.147 7.891 1.00 1.89 H new ATOM 0 HH11 ARG A 32 3.870 -3.344 9.284 1.00 2.99 H new ATOM 0 HH12 ARG A 32 4.521 -3.125 10.912 1.00 2.99 H new ATOM 0 HH21 ARG A 32 7.867 -3.796 9.959 1.00 2.49 H new ATOM 0 HH22 ARG A 32 6.788 -3.381 11.295 1.00 2.49 H new ATOM 486 N LEU A 33 2.507 0.546 5.137 1.00 0.57 N ATOM 487 CA LEU A 33 2.292 1.862 5.723 1.00 0.65 C ATOM 488 C LEU A 33 2.303 1.671 7.238 1.00 0.67 C ATOM 489 O LEU A 33 1.895 0.612 7.715 1.00 0.68 O ATOM 490 CB LEU A 33 1.019 2.585 5.239 1.00 0.75 C ATOM 491 CG LEU A 33 0.418 2.081 3.933 1.00 0.65 C ATOM 492 CD1 LEU A 33 -0.646 1.024 4.229 1.00 1.04 C ATOM 493 CD2 LEU A 33 -0.191 3.234 3.139 1.00 0.96 C ATOM 0 H LEU A 33 1.674 0.079 4.778 1.00 0.57 H new ATOM 0 HA LEU A 33 3.090 2.528 5.395 1.00 0.65 H new ATOM 0 HB2 LEU A 33 0.262 2.505 6.019 1.00 0.75 H new ATOM 0 HB3 LEU A 33 1.248 3.644 5.125 1.00 0.75 H new ATOM 0 HG LEU A 33 1.210 1.634 3.332 1.00 0.65 H new ATOM 0 HD11 LEU A 33 -1.074 0.666 3.292 1.00 1.04 H new ATOM 0 HD12 LEU A 33 -0.191 0.190 4.763 1.00 1.04 H new ATOM 0 HD13 LEU A 33 -1.433 1.462 4.843 1.00 1.04 H new ATOM 0 HD21 LEU A 33 -0.615 2.852 2.210 1.00 0.96 H new ATOM 0 HD22 LEU A 33 -0.976 3.707 3.729 1.00 0.96 H new ATOM 0 HD23 LEU A 33 0.583 3.967 2.911 1.00 0.96 H new ATOM 505 N PRO A 34 2.702 2.684 8.018 1.00 0.76 N ATOM 506 CA PRO A 34 2.789 2.566 9.466 1.00 0.90 C ATOM 507 C PRO A 34 1.424 2.323 10.121 1.00 0.92 C ATOM 508 O PRO A 34 1.379 1.952 11.288 1.00 1.06 O ATOM 509 CB PRO A 34 3.467 3.853 9.943 1.00 1.04 C ATOM 510 CG PRO A 34 3.151 4.859 8.839 1.00 0.73 C ATOM 511 CD PRO A 34 3.118 4.002 7.575 1.00 0.75 C ATOM 0 HA PRO A 34 3.370 1.692 9.759 1.00 0.90 H new ATOM 0 HB2 PRO A 34 3.075 4.179 10.906 1.00 1.04 H new ATOM 0 HB3 PRO A 34 4.542 3.718 10.066 1.00 1.04 H new ATOM 0 HG2 PRO A 34 2.197 5.357 9.011 1.00 0.73 H new ATOM 0 HG3 PRO A 34 3.911 5.638 8.776 1.00 0.73 H new ATOM 0 HD2 PRO A 34 2.421 4.409 6.842 1.00 0.75 H new ATOM 0 HD3 PRO A 34 4.098 3.966 7.098 1.00 0.75 H new ATOM 519 N CYS A 35 0.329 2.475 9.362 1.00 0.86 N ATOM 520 CA CYS A 35 -1.009 2.016 9.709 1.00 0.88 C ATOM 521 C CYS A 35 -0.950 0.576 10.237 1.00 0.98 C ATOM 522 O CYS A 35 -1.389 0.315 11.353 1.00 1.25 O ATOM 523 CB CYS A 35 -1.878 2.100 8.445 1.00 0.93 C ATOM 524 SG CYS A 35 -3.511 1.342 8.696 1.00 1.32 S ATOM 0 H CYS A 35 0.361 2.941 8.455 1.00 0.86 H new ATOM 0 HA CYS A 35 -1.438 2.639 10.494 1.00 0.88 H new ATOM 0 HB2 CYS A 35 -2.002 3.144 8.158 1.00 0.93 H new ATOM 0 HB3 CYS A 35 -1.369 1.601 7.620 1.00 0.93 H new ATOM 0 HG CYS A 35 -4.398 1.979 7.991 1.00 1.32 H new ATOM 529 N MET A 36 -0.463 -0.351 9.402 1.00 0.85 N ATOM 530 CA MET A 36 -0.501 -1.800 9.552 1.00 0.93 C ATOM 531 C MET A 36 -0.451 -2.423 8.160 1.00 0.88 C ATOM 532 O MET A 36 0.426 -3.233 7.883 1.00 1.06 O ATOM 533 CB MET A 36 -1.756 -2.292 10.291 1.00 1.00 C ATOM 534 CG MET A 36 -1.544 -2.554 11.789 1.00 2.08 C ATOM 535 SD MET A 36 -0.984 -4.221 12.239 1.00 3.79 S ATOM 536 CE MET A 36 0.770 -4.147 11.798 1.00 5.61 C ATOM 0 H MET A 36 0.004 -0.079 8.537 1.00 0.85 H new ATOM 0 HA MET A 36 0.355 -2.101 10.156 1.00 0.93 H new ATOM 0 HB2 MET A 36 -2.547 -1.552 10.172 1.00 1.00 H new ATOM 0 HB3 MET A 36 -2.105 -3.211 9.819 1.00 1.00 H new ATOM 0 HG2 MET A 36 -0.815 -1.835 12.163 1.00 2.08 H new ATOM 0 HG3 MET A 36 -2.482 -2.356 12.308 1.00 2.08 H new ATOM 0 HE1 MET A 36 1.299 -4.975 12.270 1.00 5.61 H new ATOM 0 HE2 MET A 36 0.876 -4.218 10.716 1.00 5.61 H new ATOM 0 HE3 MET A 36 1.192 -3.203 12.143 1.00 5.61 H new ATOM 546 N HIS A 37 -1.414 -2.064 7.299 1.00 0.74 N ATOM 547 CA HIS A 37 -1.620 -2.660 5.991 1.00 0.66 C ATOM 548 C HIS A 37 -0.350 -2.530 5.128 1.00 0.57 C ATOM 549 O HIS A 37 0.434 -1.602 5.320 1.00 0.67 O ATOM 550 CB HIS A 37 -2.844 -1.964 5.366 1.00 0.72 C ATOM 551 CG HIS A 37 -4.155 -2.051 6.164 1.00 0.85 C ATOM 552 ND1 HIS A 37 -4.925 -1.023 6.760 1.00 0.77 N ATOM 553 CD2 HIS A 37 -4.823 -3.225 6.388 1.00 1.10 C ATOM 554 CE1 HIS A 37 -5.990 -1.620 7.297 1.00 0.94 C ATOM 555 NE2 HIS A 37 -5.975 -2.934 7.076 1.00 1.12 N ATOM 0 H HIS A 37 -2.087 -1.327 7.510 1.00 0.74 H new ATOM 0 HA HIS A 37 -1.814 -3.730 6.064 1.00 0.66 H new ATOM 0 HB2 HIS A 37 -2.602 -0.912 5.219 1.00 0.72 H new ATOM 0 HB3 HIS A 37 -3.015 -2.393 4.379 1.00 0.72 H new ATOM 0 HD2 HIS A 37 -4.500 -4.208 6.078 1.00 1.10 H new ATOM 0 HE1 HIS A 37 -6.766 -1.104 7.842 1.00 0.94 H new ATOM 0 HE2 HIS A 37 -6.689 -3.602 7.365 1.00 1.12 H new ATOM 563 N LEU A 38 -0.135 -3.433 4.162 1.00 0.46 N ATOM 564 CA LEU A 38 1.120 -3.485 3.395 1.00 0.44 C ATOM 565 C LEU A 38 0.876 -3.256 1.912 1.00 0.41 C ATOM 566 O LEU A 38 -0.206 -3.556 1.416 1.00 0.42 O ATOM 567 CB LEU A 38 1.857 -4.805 3.662 1.00 0.48 C ATOM 568 CG LEU A 38 3.145 -5.076 2.864 1.00 0.44 C ATOM 569 CD1 LEU A 38 4.090 -5.985 3.656 1.00 0.90 C ATOM 570 CD2 LEU A 38 2.891 -5.787 1.526 1.00 0.75 C ATOM 0 H LEU A 38 -0.817 -4.141 3.891 1.00 0.46 H new ATOM 0 HA LEU A 38 1.763 -2.672 3.733 1.00 0.44 H new ATOM 0 HB2 LEU A 38 2.105 -4.843 4.723 1.00 0.48 H new ATOM 0 HB3 LEU A 38 1.163 -5.623 3.467 1.00 0.48 H new ATOM 0 HG LEU A 38 3.576 -4.092 2.680 1.00 0.44 H new ATOM 0 HD11 LEU A 38 4.994 -6.164 3.075 1.00 0.90 H new ATOM 0 HD12 LEU A 38 4.354 -5.504 4.598 1.00 0.90 H new ATOM 0 HD13 LEU A 38 3.595 -6.935 3.860 1.00 0.90 H new ATOM 0 HD21 LEU A 38 3.840 -5.948 1.014 1.00 0.75 H new ATOM 0 HD22 LEU A 38 2.410 -6.748 1.710 1.00 0.75 H new ATOM 0 HD23 LEU A 38 2.243 -5.170 0.904 1.00 0.75 H new ATOM 582 N PHE A 39 1.892 -2.750 1.204 1.00 0.37 N ATOM 583 CA PHE A 39 1.830 -2.517 -0.236 1.00 0.33 C ATOM 584 C PHE A 39 3.195 -2.719 -0.893 1.00 0.26 C ATOM 585 O PHE A 39 4.136 -3.183 -0.263 1.00 0.32 O ATOM 586 CB PHE A 39 1.265 -1.105 -0.489 1.00 0.39 C ATOM 587 CG PHE A 39 -0.240 -1.091 -0.407 1.00 0.41 C ATOM 588 CD1 PHE A 39 -0.973 -1.949 -1.246 1.00 1.32 C ATOM 589 CD2 PHE A 39 -0.901 -0.306 0.551 1.00 1.61 C ATOM 590 CE1 PHE A 39 -2.362 -2.056 -1.105 1.00 1.32 C ATOM 591 CE2 PHE A 39 -2.296 -0.393 0.674 1.00 1.62 C ATOM 592 CZ PHE A 39 -3.024 -1.261 -0.163 1.00 0.47 C ATOM 0 H PHE A 39 2.786 -2.490 1.621 1.00 0.37 H new ATOM 0 HA PHE A 39 1.164 -3.247 -0.695 1.00 0.33 H new ATOM 0 HB2 PHE A 39 1.677 -0.410 0.243 1.00 0.39 H new ATOM 0 HB3 PHE A 39 1.580 -0.756 -1.472 1.00 0.39 H new ATOM 0 HD1 PHE A 39 -0.463 -2.528 -2.002 1.00 1.32 H new ATOM 0 HD2 PHE A 39 -0.340 0.360 1.189 1.00 1.61 H new ATOM 0 HE1 PHE A 39 -2.919 -2.748 -1.720 1.00 1.32 H new ATOM 0 HE2 PHE A 39 -2.812 0.206 1.410 1.00 1.62 H new ATOM 0 HZ PHE A 39 -4.099 -1.313 -0.077 1.00 0.47 H new ATOM 602 N HIS A 40 3.311 -2.396 -2.183 1.00 0.26 N ATOM 603 CA HIS A 40 4.607 -2.166 -2.808 1.00 0.30 C ATOM 604 C HIS A 40 5.271 -0.967 -2.145 1.00 0.29 C ATOM 605 O HIS A 40 4.598 -0.007 -1.782 1.00 0.27 O ATOM 606 CB HIS A 40 4.432 -1.795 -4.278 1.00 0.41 C ATOM 607 CG HIS A 40 4.355 -2.856 -5.326 1.00 0.40 C ATOM 608 ND1 HIS A 40 3.328 -2.871 -6.265 1.00 0.41 N ATOM 609 CD2 HIS A 40 5.416 -3.580 -5.789 1.00 0.61 C ATOM 610 CE1 HIS A 40 3.790 -3.600 -7.291 1.00 0.64 C ATOM 611 NE2 HIS A 40 5.029 -4.049 -7.025 1.00 0.78 N ATOM 0 H HIS A 40 2.517 -2.288 -2.814 1.00 0.26 H new ATOM 0 HA HIS A 40 5.199 -3.075 -2.705 1.00 0.30 H new ATOM 0 HB2 HIS A 40 3.520 -1.202 -4.353 1.00 0.41 H new ATOM 0 HB3 HIS A 40 5.261 -1.140 -4.545 1.00 0.41 H new ATOM 0 HD2 HIS A 40 6.359 -3.749 -5.291 1.00 0.61 H new ATOM 0 HE1 HIS A 40 3.244 -3.798 -8.202 1.00 0.64 H new ATOM 0 HE2 HIS A 40 5.590 -4.640 -7.638 1.00 0.78 H new ATOM 619 N GLN A 41 6.599 -0.969 -2.111 1.00 0.38 N ATOM 620 CA GLN A 41 7.383 0.163 -1.654 1.00 0.41 C ATOM 621 C GLN A 41 7.175 1.350 -2.573 1.00 0.38 C ATOM 622 O GLN A 41 6.694 2.393 -2.148 1.00 0.36 O ATOM 623 CB GLN A 41 8.863 -0.245 -1.615 1.00 0.49 C ATOM 624 CG GLN A 41 9.810 0.834 -1.065 1.00 0.58 C ATOM 625 CD GLN A 41 10.931 1.190 -2.043 1.00 1.22 C ATOM 626 OE1 GLN A 41 11.249 2.358 -2.216 1.00 2.08 O ATOM 627 NE2 GLN A 41 11.546 0.207 -2.692 1.00 1.99 N ATOM 0 H GLN A 41 7.163 -1.767 -2.404 1.00 0.38 H new ATOM 0 HA GLN A 41 7.064 0.456 -0.654 1.00 0.41 H new ATOM 0 HB2 GLN A 41 8.963 -1.143 -1.005 1.00 0.49 H new ATOM 0 HB3 GLN A 41 9.180 -0.508 -2.624 1.00 0.49 H new ATOM 0 HG2 GLN A 41 9.236 1.732 -0.834 1.00 0.58 H new ATOM 0 HG3 GLN A 41 10.247 0.485 -0.129 1.00 0.58 H new ATOM 0 HE21 GLN A 41 11.267 -0.761 -2.534 1.00 1.99 H new ATOM 0 HE22 GLN A 41 12.297 0.421 -3.348 1.00 1.99 H new ATOM 636 N VAL A 42 7.501 1.181 -3.852 1.00 0.42 N ATOM 637 CA VAL A 42 7.377 2.279 -4.808 1.00 0.41 C ATOM 638 C VAL A 42 5.938 2.783 -4.881 1.00 0.37 C ATOM 639 O VAL A 42 5.694 3.944 -5.205 1.00 0.38 O ATOM 640 CB VAL A 42 7.942 1.847 -6.173 1.00 0.50 C ATOM 641 CG1 VAL A 42 6.884 1.526 -7.237 1.00 0.64 C ATOM 642 CG2 VAL A 42 8.896 2.918 -6.709 1.00 0.55 C ATOM 0 H VAL A 42 7.848 0.307 -4.247 1.00 0.42 H new ATOM 0 HA VAL A 42 7.971 3.128 -4.469 1.00 0.41 H new ATOM 0 HB VAL A 42 8.468 0.911 -5.983 1.00 0.50 H new ATOM 0 HG11 VAL A 42 7.377 1.232 -8.163 1.00 0.64 H new ATOM 0 HG12 VAL A 42 6.252 0.710 -6.887 1.00 0.64 H new ATOM 0 HG13 VAL A 42 6.270 2.408 -7.417 1.00 0.64 H new ATOM 0 HG21 VAL A 42 9.291 2.603 -7.675 1.00 0.55 H new ATOM 0 HG22 VAL A 42 8.358 3.859 -6.826 1.00 0.55 H new ATOM 0 HG23 VAL A 42 9.719 3.055 -6.008 1.00 0.55 H new ATOM 652 N CYS A 43 4.976 1.914 -4.561 1.00 0.34 N ATOM 653 CA CYS A 43 3.595 2.355 -4.570 1.00 0.31 C ATOM 654 C CYS A 43 3.322 3.194 -3.340 1.00 0.32 C ATOM 655 O CYS A 43 2.555 4.134 -3.442 1.00 0.30 O ATOM 656 CB CYS A 43 2.643 1.183 -4.475 1.00 0.30 C ATOM 657 SG CYS A 43 2.482 0.366 -6.100 1.00 0.28 S ATOM 0 H CYS A 43 5.126 0.939 -4.303 1.00 0.34 H new ATOM 0 HA CYS A 43 3.445 2.907 -5.498 1.00 0.31 H new ATOM 0 HB2 CYS A 43 3.006 0.469 -3.736 1.00 0.30 H new ATOM 0 HB3 CYS A 43 1.666 1.526 -4.134 1.00 0.30 H new ATOM 0 HG CYS A 43 2.663 -0.914 -5.962 1.00 0.28 H new ATOM 662 N VAL A 44 3.854 2.846 -2.167 1.00 0.36 N ATOM 663 CA VAL A 44 3.569 3.598 -0.960 1.00 0.39 C ATOM 664 C VAL A 44 3.936 5.063 -1.183 1.00 0.39 C ATOM 665 O VAL A 44 3.286 5.946 -0.633 1.00 0.37 O ATOM 666 CB VAL A 44 4.291 2.934 0.227 1.00 0.48 C ATOM 667 CG1 VAL A 44 5.579 3.635 0.660 1.00 0.55 C ATOM 668 CG2 VAL A 44 3.338 2.823 1.415 1.00 0.53 C ATOM 0 H VAL A 44 4.480 2.052 -2.035 1.00 0.36 H new ATOM 0 HA VAL A 44 2.507 3.586 -0.717 1.00 0.39 H new ATOM 0 HB VAL A 44 4.594 1.947 -0.124 1.00 0.48 H new ATOM 0 HG11 VAL A 44 6.020 3.099 1.501 1.00 0.55 H new ATOM 0 HG12 VAL A 44 6.284 3.648 -0.172 1.00 0.55 H new ATOM 0 HG13 VAL A 44 5.353 4.658 0.960 1.00 0.55 H new ATOM 0 HG21 VAL A 44 3.854 2.353 2.252 1.00 0.53 H new ATOM 0 HG22 VAL A 44 3.004 3.818 1.708 1.00 0.53 H new ATOM 0 HG23 VAL A 44 2.475 2.219 1.134 1.00 0.53 H new ATOM 678 N ASP A 45 4.949 5.293 -2.024 1.00 0.42 N ATOM 679 CA ASP A 45 5.399 6.626 -2.417 1.00 0.48 C ATOM 680 C ASP A 45 4.373 7.301 -3.324 1.00 0.45 C ATOM 681 O ASP A 45 3.692 8.222 -2.882 1.00 0.47 O ATOM 682 CB ASP A 45 6.767 6.576 -3.107 1.00 0.59 C ATOM 683 CG ASP A 45 7.136 7.964 -3.646 1.00 0.75 C ATOM 684 OD1 ASP A 45 7.511 8.830 -2.823 1.00 1.58 O ATOM 685 OD2 ASP A 45 6.998 8.146 -4.875 1.00 1.87 O ATOM 0 H ASP A 45 5.487 4.542 -2.457 1.00 0.42 H new ATOM 0 HA ASP A 45 5.502 7.217 -1.507 1.00 0.48 H new ATOM 0 HB2 ASP A 45 7.526 6.237 -2.402 1.00 0.59 H new ATOM 0 HB3 ASP A 45 6.745 5.854 -3.923 1.00 0.59 H new ATOM 690 N GLN A 46 4.225 6.860 -4.580 1.00 0.45 N ATOM 691 CA GLN A 46 3.324 7.536 -5.520 1.00 0.49 C ATOM 692 C GLN A 46 1.892 7.606 -4.983 1.00 0.45 C ATOM 693 O GLN A 46 1.109 8.488 -5.344 1.00 0.56 O ATOM 694 CB GLN A 46 3.343 6.860 -6.895 1.00 0.54 C ATOM 695 CG GLN A 46 4.678 7.079 -7.614 1.00 1.28 C ATOM 696 CD GLN A 46 4.500 6.978 -9.127 1.00 1.52 C ATOM 697 OE1 GLN A 46 4.014 5.981 -9.646 1.00 1.60 O ATOM 698 NE2 GLN A 46 4.866 8.017 -9.868 1.00 2.79 N ATOM 0 H GLN A 46 4.710 6.049 -4.964 1.00 0.45 H new ATOM 0 HA GLN A 46 3.692 8.556 -5.632 1.00 0.49 H new ATOM 0 HB2 GLN A 46 3.163 5.791 -6.778 1.00 0.54 H new ATOM 0 HB3 GLN A 46 2.531 7.255 -7.506 1.00 0.54 H new ATOM 0 HG2 GLN A 46 5.080 8.059 -7.355 1.00 1.28 H new ATOM 0 HG3 GLN A 46 5.403 6.338 -7.278 1.00 1.28 H new ATOM 0 HE21 GLN A 46 5.270 8.842 -9.425 1.00 2.79 H new ATOM 0 HE22 GLN A 46 4.743 7.990 -10.880 1.00 2.79 H new ATOM 707 N TRP A 47 1.545 6.672 -4.105 1.00 0.34 N ATOM 708 CA TRP A 47 0.316 6.713 -3.366 1.00 0.30 C ATOM 709 C TRP A 47 0.291 7.939 -2.475 1.00 0.37 C ATOM 710 O TRP A 47 -0.547 8.792 -2.713 1.00 0.49 O ATOM 711 CB TRP A 47 0.102 5.408 -2.608 1.00 0.27 C ATOM 712 CG TRP A 47 -1.266 5.238 -2.056 1.00 0.28 C ATOM 713 CD1 TRP A 47 -1.563 4.827 -0.806 1.00 0.38 C ATOM 714 CD2 TRP A 47 -2.538 5.463 -2.734 1.00 0.28 C ATOM 715 NE1 TRP A 47 -2.932 4.783 -0.669 1.00 0.42 N ATOM 716 CE2 TRP A 47 -3.576 5.156 -1.819 1.00 0.32 C ATOM 717 CE3 TRP A 47 -2.937 5.914 -4.012 1.00 0.29 C ATOM 718 CZ2 TRP A 47 -4.928 5.299 -2.128 1.00 0.33 C ATOM 719 CZ3 TRP A 47 -4.290 6.127 -4.317 1.00 0.35 C ATOM 720 CH2 TRP A 47 -5.294 5.804 -3.386 1.00 0.37 C ATOM 0 H TRP A 47 2.125 5.860 -3.893 1.00 0.34 H new ATOM 0 HA TRP A 47 -0.526 6.804 -4.052 1.00 0.30 H new ATOM 0 HB2 TRP A 47 0.318 4.574 -3.276 1.00 0.27 H new ATOM 0 HB3 TRP A 47 0.820 5.355 -1.790 1.00 0.27 H new ATOM 0 HD1 TRP A 47 -0.845 4.574 -0.039 1.00 0.38 H new ATOM 0 HE1 TRP A 47 -3.411 4.505 0.188 1.00 0.42 H new ATOM 0 HE3 TRP A 47 -2.188 6.098 -4.767 1.00 0.29 H new ATOM 0 HZ2 TRP A 47 -5.685 5.025 -1.408 1.00 0.33 H new ATOM 0 HZ3 TRP A 47 -4.563 6.543 -5.276 1.00 0.35 H new ATOM 0 HH2 TRP A 47 -6.335 5.943 -3.636 1.00 0.37 H new ATOM 731 N LEU A 48 1.206 8.066 -1.512 1.00 0.37 N ATOM 732 CA LEU A 48 1.334 9.230 -0.641 1.00 0.47 C ATOM 733 C LEU A 48 1.406 10.570 -1.379 1.00 0.53 C ATOM 734 O LEU A 48 0.977 11.585 -0.837 1.00 0.64 O ATOM 735 CB LEU A 48 2.529 9.020 0.301 1.00 0.40 C ATOM 736 CG LEU A 48 2.069 8.541 1.685 1.00 0.55 C ATOM 737 CD1 LEU A 48 3.273 8.085 2.510 1.00 0.52 C ATOM 738 CD2 LEU A 48 1.332 9.637 2.469 1.00 0.73 C ATOM 0 H LEU A 48 1.896 7.341 -1.313 1.00 0.37 H new ATOM 0 HA LEU A 48 0.414 9.304 -0.060 1.00 0.47 H new ATOM 0 HB2 LEU A 48 3.212 8.288 -0.131 1.00 0.40 H new ATOM 0 HB3 LEU A 48 3.084 9.953 0.402 1.00 0.40 H new ATOM 0 HG LEU A 48 1.379 7.714 1.516 1.00 0.55 H new ATOM 0 HD11 LEU A 48 2.936 7.747 3.490 1.00 0.52 H new ATOM 0 HD12 LEU A 48 3.776 7.265 1.997 1.00 0.52 H new ATOM 0 HD13 LEU A 48 3.967 8.917 2.632 1.00 0.52 H new ATOM 0 HD21 LEU A 48 1.028 9.247 3.440 1.00 0.73 H new ATOM 0 HD22 LEU A 48 1.995 10.490 2.612 1.00 0.73 H new ATOM 0 HD23 LEU A 48 0.450 9.952 1.912 1.00 0.73 H new ATOM 750 N ILE A 49 1.929 10.613 -2.606 1.00 0.52 N ATOM 751 CA ILE A 49 1.941 11.819 -3.428 1.00 0.58 C ATOM 752 C ILE A 49 0.517 12.333 -3.710 1.00 0.59 C ATOM 753 O ILE A 49 0.329 13.522 -3.964 1.00 0.94 O ATOM 754 CB ILE A 49 2.728 11.522 -4.716 1.00 0.63 C ATOM 755 CG1 ILE A 49 4.198 11.187 -4.434 1.00 0.75 C ATOM 756 CG2 ILE A 49 2.618 12.642 -5.753 1.00 0.79 C ATOM 757 CD1 ILE A 49 5.007 12.402 -4.013 1.00 1.07 C ATOM 0 H ILE A 49 2.358 9.805 -3.058 1.00 0.52 H new ATOM 0 HA ILE A 49 2.437 12.626 -2.890 1.00 0.58 H new ATOM 0 HB ILE A 49 2.259 10.637 -5.146 1.00 0.63 H new ATOM 0 HG12 ILE A 49 4.250 10.432 -3.650 1.00 0.75 H new ATOM 0 HG13 ILE A 49 4.644 10.750 -5.327 1.00 0.75 H new ATOM 0 HG21 ILE A 49 3.194 12.375 -6.639 1.00 0.79 H new ATOM 0 HG22 ILE A 49 1.573 12.782 -6.028 1.00 0.79 H new ATOM 0 HG23 ILE A 49 3.009 13.568 -5.331 1.00 0.79 H new ATOM 0 HD11 ILE A 49 6.039 12.105 -3.827 1.00 1.07 H new ATOM 0 HD12 ILE A 49 4.982 13.149 -4.807 1.00 1.07 H new ATOM 0 HD13 ILE A 49 4.581 12.825 -3.103 1.00 1.07 H new ATOM 769 N THR A 50 -0.489 11.455 -3.703 1.00 0.48 N ATOM 770 CA THR A 50 -1.854 11.749 -4.103 1.00 0.59 C ATOM 771 C THR A 50 -2.837 11.503 -2.952 1.00 0.44 C ATOM 772 O THR A 50 -3.559 12.411 -2.537 1.00 0.55 O ATOM 773 CB THR A 50 -2.193 10.911 -5.345 1.00 0.78 C ATOM 774 OG1 THR A 50 -1.939 9.532 -5.134 1.00 1.53 O ATOM 775 CG2 THR A 50 -1.374 11.363 -6.556 1.00 2.01 C ATOM 0 H THR A 50 -0.364 10.487 -3.407 1.00 0.48 H new ATOM 0 HA THR A 50 -1.945 12.805 -4.356 1.00 0.59 H new ATOM 0 HB THR A 50 -3.256 11.061 -5.534 1.00 0.78 H new ATOM 0 HG1 THR A 50 -0.981 9.355 -5.245 1.00 1.53 H new ATOM 0 HG21 THR A 50 -1.635 10.752 -7.420 1.00 2.01 H new ATOM 0 HG22 THR A 50 -1.591 12.409 -6.772 1.00 2.01 H new ATOM 0 HG23 THR A 50 -0.312 11.250 -6.339 1.00 2.01 H new ATOM 783 N ASN A 51 -2.914 10.268 -2.456 1.00 0.37 N ATOM 784 CA ASN A 51 -3.760 9.897 -1.335 1.00 0.32 C ATOM 785 C ASN A 51 -3.347 10.618 -0.051 1.00 0.87 C ATOM 786 O ASN A 51 -2.261 11.172 0.069 1.00 2.27 O ATOM 787 CB ASN A 51 -3.734 8.372 -1.124 1.00 1.06 C ATOM 788 CG ASN A 51 -2.712 7.916 -0.077 1.00 3.66 C ATOM 789 OD1 ASN A 51 -1.526 8.145 -0.178 1.00 5.15 O ATOM 790 ND2 ASN A 51 -3.141 7.268 0.990 1.00 4.74 N ATOM 0 H ASN A 51 -2.378 9.487 -2.833 1.00 0.37 H new ATOM 0 HA ASN A 51 -4.778 10.206 -1.575 1.00 0.32 H new ATOM 0 HB2 ASN A 51 -4.726 8.038 -0.821 1.00 1.06 H new ATOM 0 HB3 ASN A 51 -3.511 7.886 -2.074 1.00 1.06 H new ATOM 0 HD21 ASN A 51 -2.479 6.972 1.707 1.00 4.74 H new ATOM 0 HD22 ASN A 51 -4.135 7.064 1.097 1.00 4.74 H new ATOM 797 N LYS A 52 -4.214 10.535 0.957 1.00 0.99 N ATOM 798 CA LYS A 52 -3.864 10.943 2.315 1.00 1.24 C ATOM 799 C LYS A 52 -4.399 9.966 3.366 1.00 0.94 C ATOM 800 O LYS A 52 -4.223 10.189 4.559 1.00 0.86 O ATOM 801 CB LYS A 52 -4.370 12.374 2.565 1.00 1.91 C ATOM 802 CG LYS A 52 -3.284 13.210 3.255 1.00 2.09 C ATOM 803 CD LYS A 52 -3.786 14.558 3.793 1.00 2.99 C ATOM 804 CE LYS A 52 -3.865 15.683 2.749 1.00 3.75 C ATOM 805 NZ LYS A 52 -4.933 15.485 1.747 1.00 4.93 N ATOM 0 H LYS A 52 -5.168 10.187 0.857 1.00 0.99 H new ATOM 0 HA LYS A 52 -2.778 10.928 2.411 1.00 1.24 H new ATOM 0 HB2 LYS A 52 -4.650 12.838 1.619 1.00 1.91 H new ATOM 0 HB3 LYS A 52 -5.266 12.347 3.185 1.00 1.91 H new ATOM 0 HG2 LYS A 52 -2.865 12.634 4.080 1.00 2.09 H new ATOM 0 HG3 LYS A 52 -2.474 13.391 2.548 1.00 2.09 H new ATOM 0 HD2 LYS A 52 -4.776 14.414 4.226 1.00 2.99 H new ATOM 0 HD3 LYS A 52 -3.128 14.878 4.601 1.00 2.99 H new ATOM 0 HE2 LYS A 52 -4.029 16.631 3.261 1.00 3.75 H new ATOM 0 HE3 LYS A 52 -2.906 15.759 2.236 1.00 3.75 H new ATOM 0 HZ1 LYS A 52 -5.243 16.409 1.383 1.00 4.93 H new ATOM 0 HZ2 LYS A 52 -4.570 14.907 0.962 1.00 4.93 H new ATOM 0 HZ3 LYS A 52 -5.739 15.000 2.190 1.00 4.93 H new ATOM 819 N LYS A 53 -5.083 8.894 2.950 1.00 0.85 N ATOM 820 CA LYS A 53 -5.826 8.016 3.832 1.00 0.75 C ATOM 821 C LYS A 53 -5.731 6.609 3.298 1.00 0.79 C ATOM 822 O LYS A 53 -5.555 6.420 2.095 1.00 1.07 O ATOM 823 CB LYS A 53 -7.300 8.418 3.861 1.00 0.87 C ATOM 824 CG LYS A 53 -7.478 9.851 4.360 1.00 0.96 C ATOM 825 CD LYS A 53 -8.920 10.088 4.797 1.00 1.96 C ATOM 826 CE LYS A 53 -9.846 10.137 3.583 1.00 1.82 C ATOM 827 NZ LYS A 53 -10.167 11.534 3.218 1.00 2.17 N ATOM 0 H LYS A 53 -5.130 8.616 1.970 1.00 0.85 H new ATOM 0 HA LYS A 53 -5.411 8.084 4.838 1.00 0.75 H new ATOM 0 HB2 LYS A 53 -7.724 8.324 2.861 1.00 0.87 H new ATOM 0 HB3 LYS A 53 -7.852 7.735 4.507 1.00 0.87 H new ATOM 0 HG2 LYS A 53 -6.803 10.038 5.195 1.00 0.96 H new ATOM 0 HG3 LYS A 53 -7.211 10.553 3.570 1.00 0.96 H new ATOM 0 HD2 LYS A 53 -9.237 9.293 5.472 1.00 1.96 H new ATOM 0 HD3 LYS A 53 -8.989 11.023 5.352 1.00 1.96 H new ATOM 0 HE2 LYS A 53 -9.372 9.636 2.739 1.00 1.82 H new ATOM 0 HE3 LYS A 53 -10.766 9.594 3.800 1.00 1.82 H new ATOM 0 HZ1 LYS A 53 -10.797 11.541 2.391 1.00 2.17 H new ATOM 0 HZ2 LYS A 53 -10.640 12.002 4.017 1.00 2.17 H new ATOM 0 HZ3 LYS A 53 -9.290 12.043 2.989 1.00 2.17 H new ATOM 841 N CYS A 54 -5.847 5.633 4.183 1.00 0.55 N ATOM 842 CA CYS A 54 -5.524 4.261 3.836 1.00 0.41 C ATOM 843 C CYS A 54 -6.491 3.819 2.732 1.00 0.47 C ATOM 844 O CYS A 54 -7.681 4.109 2.829 1.00 0.59 O ATOM 845 CB CYS A 54 -5.731 3.408 5.082 1.00 0.43 C ATOM 846 SG CYS A 54 -4.734 1.894 5.034 1.00 0.79 S ATOM 0 H CYS A 54 -6.162 5.765 5.144 1.00 0.55 H new ATOM 0 HA CYS A 54 -4.496 4.160 3.487 1.00 0.41 H new ATOM 0 HB2 CYS A 54 -5.469 3.988 5.967 1.00 0.43 H new ATOM 0 HB3 CYS A 54 -6.785 3.146 5.173 1.00 0.43 H new ATOM 0 HG CYS A 54 -4.800 1.294 6.186 1.00 0.79 H new ATOM 851 N PRO A 55 -6.039 3.094 1.704 1.00 0.43 N ATOM 852 CA PRO A 55 -6.930 2.610 0.672 1.00 0.53 C ATOM 853 C PRO A 55 -7.814 1.473 1.203 1.00 0.63 C ATOM 854 O PRO A 55 -8.806 1.140 0.562 1.00 0.89 O ATOM 855 CB PRO A 55 -6.020 2.173 -0.472 1.00 0.42 C ATOM 856 CG PRO A 55 -4.717 1.797 0.210 1.00 0.44 C ATOM 857 CD PRO A 55 -4.702 2.572 1.525 1.00 0.37 C ATOM 0 HA PRO A 55 -7.631 3.372 0.331 1.00 0.53 H new ATOM 0 HB2 PRO A 55 -6.443 1.328 -1.016 1.00 0.42 H new ATOM 0 HB3 PRO A 55 -5.874 2.977 -1.194 1.00 0.42 H new ATOM 0 HG2 PRO A 55 -4.664 0.723 0.388 1.00 0.44 H new ATOM 0 HG3 PRO A 55 -3.860 2.061 -0.410 1.00 0.44 H new ATOM 0 HD2 PRO A 55 -4.424 1.923 2.355 1.00 0.37 H new ATOM 0 HD3 PRO A 55 -3.971 3.379 1.492 1.00 0.37 H new ATOM 865 N ILE A 56 -7.479 0.881 2.360 1.00 0.59 N ATOM 866 CA ILE A 56 -8.304 -0.120 3.015 1.00 0.73 C ATOM 867 C ILE A 56 -9.115 0.559 4.112 1.00 0.75 C ATOM 868 O ILE A 56 -10.294 0.836 3.921 1.00 0.78 O ATOM 869 CB ILE A 56 -7.444 -1.278 3.547 1.00 0.77 C ATOM 870 CG1 ILE A 56 -6.602 -1.889 2.417 1.00 0.89 C ATOM 871 CG2 ILE A 56 -8.346 -2.363 4.137 1.00 0.79 C ATOM 872 CD1 ILE A 56 -5.153 -1.432 2.554 1.00 1.30 C ATOM 0 H ILE A 56 -6.618 1.093 2.864 1.00 0.59 H new ATOM 0 HA ILE A 56 -8.996 -0.564 2.299 1.00 0.73 H new ATOM 0 HB ILE A 56 -6.779 -0.886 4.317 1.00 0.77 H new ATOM 0 HG12 ILE A 56 -6.656 -2.977 2.457 1.00 0.89 H new ATOM 0 HG13 ILE A 56 -7.000 -1.585 1.449 1.00 0.89 H new ATOM 0 HG21 ILE A 56 -7.732 -3.182 4.513 1.00 0.79 H new ATOM 0 HG22 ILE A 56 -8.932 -1.944 4.955 1.00 0.79 H new ATOM 0 HG23 ILE A 56 -9.017 -2.738 3.364 1.00 0.79 H new ATOM 0 HD11 ILE A 56 -4.557 -1.866 1.751 1.00 1.30 H new ATOM 0 HD12 ILE A 56 -5.107 -0.345 2.492 1.00 1.30 H new ATOM 0 HD13 ILE A 56 -4.758 -1.758 3.516 1.00 1.30 H new ATOM 884 N CYS A 57 -8.490 0.847 5.261 1.00 0.77 N ATOM 885 CA CYS A 57 -9.208 1.331 6.430 1.00 0.81 C ATOM 886 C CYS A 57 -9.826 2.721 6.190 1.00 0.75 C ATOM 887 O CYS A 57 -10.707 3.132 6.938 1.00 0.80 O ATOM 888 CB CYS A 57 -8.293 1.276 7.674 1.00 0.86 C ATOM 889 SG CYS A 57 -6.601 1.953 7.470 1.00 0.72 S ATOM 0 H CYS A 57 -7.484 0.750 5.398 1.00 0.77 H new ATOM 0 HA CYS A 57 -10.054 0.671 6.621 1.00 0.81 H new ATOM 0 HB2 CYS A 57 -8.783 1.818 8.483 1.00 0.86 H new ATOM 0 HB3 CYS A 57 -8.209 0.237 7.991 1.00 0.86 H new ATOM 0 HG CYS A 57 -6.168 1.685 6.274 1.00 0.72 H new ATOM 894 N ARG A 58 -9.422 3.439 5.133 1.00 0.71 N ATOM 895 CA ARG A 58 -10.047 4.686 4.697 1.00 0.75 C ATOM 896 C ARG A 58 -9.835 5.826 5.697 1.00 0.75 C ATOM 897 O ARG A 58 -10.563 6.817 5.650 1.00 0.83 O ATOM 898 CB ARG A 58 -11.527 4.418 4.356 1.00 0.87 C ATOM 899 CG ARG A 58 -11.999 5.117 3.075 1.00 0.95 C ATOM 900 CD ARG A 58 -11.929 6.644 3.176 1.00 1.68 C ATOM 901 NE ARG A 58 -12.631 7.299 2.061 1.00 2.10 N ATOM 902 CZ ARG A 58 -12.191 7.406 0.800 1.00 2.26 C ATOM 903 NH1 ARG A 58 -11.004 6.905 0.455 1.00 3.04 N ATOM 904 NH2 ARG A 58 -12.944 8.020 -0.115 1.00 2.63 N ATOM 0 H ARG A 58 -8.635 3.159 4.548 1.00 0.71 H new ATOM 0 HA ARG A 58 -9.558 5.037 3.789 1.00 0.75 H new ATOM 0 HB2 ARG A 58 -11.678 3.344 4.250 1.00 0.87 H new ATOM 0 HB3 ARG A 58 -12.148 4.747 5.189 1.00 0.87 H new ATOM 0 HG2 ARG A 58 -11.387 4.784 2.237 1.00 0.95 H new ATOM 0 HG3 ARG A 58 -13.025 4.818 2.859 1.00 0.95 H new ATOM 0 HD2 ARG A 58 -12.367 6.966 4.121 1.00 1.68 H new ATOM 0 HD3 ARG A 58 -10.886 6.960 3.184 1.00 1.68 H new ATOM 0 HE ARG A 58 -13.541 7.712 2.268 1.00 2.10 H new ATOM 0 HH11 ARG A 58 -10.426 6.437 1.153 1.00 3.04 H new ATOM 0 HH12 ARG A 58 -10.675 6.990 -0.507 1.00 3.04 H new ATOM 0 HH21 ARG A 58 -13.851 8.406 0.147 1.00 2.63 H new ATOM 0 HH22 ARG A 58 -12.612 8.103 -1.076 1.00 2.63 H new ATOM 918 N VAL A 59 -8.794 5.760 6.530 1.00 0.70 N ATOM 919 CA VAL A 59 -8.514 6.791 7.525 1.00 0.71 C ATOM 920 C VAL A 59 -7.142 7.376 7.306 1.00 0.58 C ATOM 921 O VAL A 59 -6.262 6.720 6.762 1.00 0.45 O ATOM 922 CB VAL A 59 -8.594 6.249 8.952 1.00 0.77 C ATOM 923 CG1 VAL A 59 -9.803 5.342 9.100 1.00 0.90 C ATOM 924 CG2 VAL A 59 -7.339 5.495 9.395 1.00 0.67 C ATOM 0 H VAL A 59 -8.124 4.991 6.532 1.00 0.70 H new ATOM 0 HA VAL A 59 -9.276 7.561 7.403 1.00 0.71 H new ATOM 0 HB VAL A 59 -8.685 7.121 9.600 1.00 0.77 H new ATOM 0 HG11 VAL A 59 -9.850 4.962 10.120 1.00 0.90 H new ATOM 0 HG12 VAL A 59 -10.710 5.906 8.881 1.00 0.90 H new ATOM 0 HG13 VAL A 59 -9.718 4.507 8.405 1.00 0.90 H new ATOM 0 HG21 VAL A 59 -7.470 5.140 10.417 1.00 0.67 H new ATOM 0 HG22 VAL A 59 -7.173 4.644 8.734 1.00 0.67 H new ATOM 0 HG23 VAL A 59 -6.479 6.163 9.350 1.00 0.67 H new ATOM 934 N ASP A 60 -6.918 8.598 7.753 1.00 0.62 N ATOM 935 CA ASP A 60 -5.637 9.218 7.570 1.00 0.47 C ATOM 936 C ASP A 60 -4.639 8.466 8.429 1.00 0.37 C ATOM 937 O ASP A 60 -4.885 8.225 9.605 1.00 0.56 O ATOM 938 CB ASP A 60 -5.684 10.707 7.945 1.00 0.54 C ATOM 939 CG ASP A 60 -6.863 11.461 7.314 1.00 0.70 C ATOM 940 OD1 ASP A 60 -8.015 11.144 7.692 1.00 2.16 O ATOM 941 OD2 ASP A 60 -6.619 12.291 6.407 1.00 1.44 O ATOM 0 H ASP A 60 -7.607 9.170 8.241 1.00 0.62 H new ATOM 0 HA ASP A 60 -5.341 9.172 6.522 1.00 0.47 H new ATOM 0 HB2 ASP A 60 -5.743 10.799 9.030 1.00 0.54 H new ATOM 0 HB3 ASP A 60 -4.753 11.181 7.635 1.00 0.54 H new ATOM 946 N ILE A 61 -3.518 8.075 7.823 1.00 0.34 N ATOM 947 CA ILE A 61 -2.474 7.294 8.454 1.00 0.57 C ATOM 948 C ILE A 61 -2.050 7.886 9.806 1.00 0.62 C ATOM 949 O ILE A 61 -1.672 7.137 10.699 1.00 0.94 O ATOM 950 CB ILE A 61 -1.308 7.143 7.470 1.00 0.78 C ATOM 951 CG1 ILE A 61 -1.819 6.574 6.133 1.00 0.83 C ATOM 952 CG2 ILE A 61 -0.258 6.195 8.037 1.00 1.13 C ATOM 953 CD1 ILE A 61 -1.858 7.656 5.056 1.00 0.88 C ATOM 0 H ILE A 61 -3.313 8.304 6.850 1.00 0.34 H new ATOM 0 HA ILE A 61 -2.854 6.300 8.691 1.00 0.57 H new ATOM 0 HB ILE A 61 -0.864 8.126 7.310 1.00 0.78 H new ATOM 0 HG12 ILE A 61 -1.172 5.758 5.810 1.00 0.83 H new ATOM 0 HG13 ILE A 61 -2.816 6.156 6.269 1.00 0.83 H new ATOM 0 HG21 ILE A 61 0.564 6.097 7.328 1.00 1.13 H new ATOM 0 HG22 ILE A 61 0.120 6.592 8.979 1.00 1.13 H new ATOM 0 HG23 ILE A 61 -0.707 5.217 8.210 1.00 1.13 H new ATOM 0 HD11 ILE A 61 -2.222 7.227 4.122 1.00 0.88 H new ATOM 0 HD12 ILE A 61 -2.524 8.459 5.371 1.00 0.88 H new ATOM 0 HD13 ILE A 61 -0.855 8.055 4.905 1.00 0.88 H new