USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 465 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 51 LYS NZ :NH3+ -110:sc= 1.28 (180deg=-0.256) USER MOD Set 1.2: A 53 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 46 SER OG : rot -70:sc= 0.074! USER MOD Set 2.2: A 65 TYR OH : rot 85:sc= 0.397 USER MOD Set 3.1: A 45 CYS SG : rot 160:sc= -1.16 USER MOD Set 3.2: A 48 CYS SG : rot -45:sc= -0.525 USER MOD Set 3.3: A 50 ASN : amide:sc= -1.11 K(o=-13,f=-14!) USER MOD Set 3.4: A 66 CYS SG : rot -130:sc= -0.068 USER MOD Set 3.5: A 69 HIS : no HD1:sc= -9.86! C(o=-13!,f=-13!) USER MOD Set 4.1: A 34 ASN : amide:sc= -2.07! X(o=-1.9!,f=-1.9) USER MOD Set 4.2: A 57 TYR OH : rot 12:sc= 0.151 USER MOD Set 4.3: A 59 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 18 CYS SG : rot 100:sc= -0.845 USER MOD Set 5.2: A 21 CYS SG : rot -57:sc= -0.98 USER MOD Set 5.3: A 39 HIS : no HE2:sc= -1.25 K(o=-4.5,f=-6.9!) USER MOD Set 5.4: A 42 CYS SG : rot 165:sc= -1.43 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0175 USER MOD Single : A 22 GLN : amide:sc= -2.56 K(o=-2.6,f=-1.7) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00868 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -2.64! C(o=-2.6!,f=-3.8!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.46) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -2.32! K(o=-2.3!,f=-1.2) USER MOD Single : A 67 LYS NZ :NH3+ 136:sc= -0.194 (180deg=-1.1) USER MOD Single : A 71 ASN : amide:sc= -0.497 X(o=-0.5,f=-0.96) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.393 -4.739 -13.522 1.00 0.00 N ATOM 201 CA GLU A 16 -13.120 -4.445 -12.874 1.00 0.00 C ATOM 202 C GLU A 16 -13.341 -3.801 -11.508 1.00 0.00 C ATOM 203 O GLU A 16 -14.365 -3.159 -11.270 1.00 0.00 O ATOM 204 CB GLU A 16 -12.276 -3.521 -13.754 1.00 0.00 C ATOM 205 CG GLU A 16 -11.668 -4.218 -14.960 1.00 0.00 C ATOM 206 CD GLU A 16 -10.695 -3.334 -15.716 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.849 -2.096 -15.658 1.00 0.00 O ATOM 208 OE2 GLU A 16 -9.779 -3.881 -16.365 1.00 0.00 O ATOM 0 HA GLU A 16 -12.588 -5.386 -12.732 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.897 -2.694 -14.098 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.476 -3.091 -13.152 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.153 -5.121 -14.632 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.465 -4.533 -15.633 1.00 0.00 H new ATOM 215 N THR A 17 -12.374 -3.978 -10.613 1.00 0.00 N ATOM 216 CA THR A 17 -12.463 -3.416 -9.271 1.00 0.00 C ATOM 217 C THR A 17 -11.097 -2.956 -8.776 1.00 0.00 C ATOM 218 O THR A 17 -10.063 -3.442 -9.235 1.00 0.00 O ATOM 219 CB THR A 17 -13.041 -4.437 -8.273 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.990 -5.283 -8.931 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.709 -3.731 -7.103 1.00 0.00 C ATOM 0 H THR A 17 -11.520 -4.506 -10.793 1.00 0.00 H new ATOM 0 HA THR A 17 -13.132 -2.558 -9.331 1.00 0.00 H new ATOM 0 HB THR A 17 -12.220 -5.043 -7.891 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.351 -5.930 -8.290 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.110 -4.472 -6.412 1.00 0.00 H new ATOM 0 HG22 THR A 17 -12.977 -3.111 -6.586 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.520 -3.103 -7.472 1.00 0.00 H new ATOM 229 N CYS A 18 -11.099 -2.016 -7.837 1.00 0.00 N ATOM 230 CA CYS A 18 -9.859 -1.489 -7.279 1.00 0.00 C ATOM 231 C CYS A 18 -9.300 -2.428 -6.214 1.00 0.00 C ATOM 232 O CYS A 18 -9.989 -2.779 -5.257 1.00 0.00 O ATOM 233 CB CYS A 18 -10.095 -0.101 -6.679 1.00 0.00 C ATOM 234 SG CYS A 18 -8.569 0.772 -6.202 1.00 0.00 S ATOM 0 H CYS A 18 -11.946 -1.603 -7.446 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.131 -1.409 -8.086 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.638 0.508 -7.402 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.734 -0.200 -5.801 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.255 1.632 -7.125 1.00 0.00 H new ATOM 239 N VAL A 19 -8.045 -2.830 -6.388 1.00 0.00 N ATOM 240 CA VAL A 19 -7.392 -3.727 -5.442 1.00 0.00 C ATOM 241 C VAL A 19 -6.910 -2.970 -4.210 1.00 0.00 C ATOM 242 O VAL A 19 -6.128 -3.491 -3.416 1.00 0.00 O ATOM 243 CB VAL A 19 -6.195 -4.449 -6.088 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.663 -5.359 -7.214 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.176 -3.440 -6.596 1.00 0.00 C ATOM 0 H VAL A 19 -7.460 -2.549 -7.175 1.00 0.00 H new ATOM 0 HA VAL A 19 -8.135 -4.467 -5.143 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.714 -5.067 -5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.803 -5.860 -7.658 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.352 -6.104 -6.817 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.170 -4.765 -7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.337 -3.967 -7.049 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.643 -2.794 -7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.817 -2.835 -5.764 1.00 0.00 H new ATOM 255 N GLU A 20 -7.383 -1.737 -4.057 1.00 0.00 N ATOM 256 CA GLU A 20 -7.000 -0.907 -2.921 1.00 0.00 C ATOM 257 C GLU A 20 -8.206 -0.603 -2.038 1.00 0.00 C ATOM 258 O GLU A 20 -8.185 -0.850 -0.831 1.00 0.00 O ATOM 259 CB GLU A 20 -6.366 0.399 -3.405 1.00 0.00 C ATOM 260 CG GLU A 20 -4.947 0.232 -3.921 1.00 0.00 C ATOM 261 CD GLU A 20 -4.100 1.472 -3.709 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.276 2.139 -2.667 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.262 1.776 -4.583 1.00 0.00 O ATOM 0 H GLU A 20 -8.032 -1.291 -4.705 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.269 -1.460 -2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.984 0.821 -4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.363 1.117 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.479 -0.614 -3.418 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.977 -0.006 -4.984 1.00 0.00 H new ATOM 270 N CYS A 21 -9.257 -0.065 -2.647 1.00 0.00 N ATOM 271 CA CYS A 21 -10.473 0.274 -1.918 1.00 0.00 C ATOM 272 C CYS A 21 -11.592 -0.714 -2.235 1.00 0.00 C ATOM 273 O CYS A 21 -12.657 -0.679 -1.619 1.00 0.00 O ATOM 274 CB CYS A 21 -10.920 1.696 -2.264 1.00 0.00 C ATOM 275 SG CYS A 21 -11.248 1.961 -4.036 1.00 0.00 S ATOM 0 H CYS A 21 -9.291 0.146 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.255 0.218 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.823 1.929 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.151 2.397 -1.939 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.183 1.670 -4.723 1.00 0.00 H new ATOM 280 N GLN A 22 -11.341 -1.594 -3.199 1.00 0.00 N ATOM 281 CA GLN A 22 -12.326 -2.591 -3.599 1.00 0.00 C ATOM 282 C GLN A 22 -13.577 -1.925 -4.163 1.00 0.00 C ATOM 283 O GLN A 22 -14.698 -2.261 -3.783 1.00 0.00 O ATOM 284 CB GLN A 22 -12.699 -3.476 -2.408 1.00 0.00 C ATOM 285 CG GLN A 22 -11.545 -4.320 -1.892 1.00 0.00 C ATOM 286 CD GLN A 22 -10.478 -3.492 -1.204 1.00 0.00 C ATOM 287 OE1 GLN A 22 -10.708 -2.927 -0.134 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.301 -3.416 -1.815 1.00 0.00 N ATOM 0 H GLN A 22 -10.464 -1.636 -3.717 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.883 -3.210 -4.379 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.067 -2.845 -1.599 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.518 -4.134 -2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.928 -5.064 -1.194 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.097 -4.864 -2.724 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.154 -3.900 -2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.544 -2.874 -1.399 1.00 0.00 H new ATOM 297 N LYS A 23 -13.377 -0.978 -5.073 1.00 0.00 N ATOM 298 CA LYS A 23 -14.488 -0.264 -5.692 1.00 0.00 C ATOM 299 C LYS A 23 -14.445 -0.402 -7.210 1.00 0.00 C ATOM 300 O LYS A 23 -13.403 -0.195 -7.834 1.00 0.00 O ATOM 301 CB LYS A 23 -14.450 1.216 -5.302 1.00 0.00 C ATOM 302 CG LYS A 23 -14.904 1.481 -3.877 1.00 0.00 C ATOM 303 CD LYS A 23 -14.737 2.944 -3.502 1.00 0.00 C ATOM 304 CE LYS A 23 -15.130 3.197 -2.055 1.00 0.00 C ATOM 305 NZ LYS A 23 -16.608 3.202 -1.873 1.00 0.00 N ATOM 0 H LYS A 23 -12.455 -0.687 -5.399 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.417 -0.705 -5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.434 1.590 -5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.083 1.780 -5.987 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.950 1.193 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.329 0.860 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.701 3.244 -3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.349 3.561 -4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.689 2.429 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.721 4.154 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.834 3.378 -0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.027 3.951 -2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.996 2.280 -2.159 1.00 0.00 H new ATOM 319 N THR A 24 -15.584 -0.752 -7.801 1.00 0.00 N ATOM 320 CA THR A 24 -15.676 -0.917 -9.246 1.00 0.00 C ATOM 321 C THR A 24 -14.940 0.201 -9.975 1.00 0.00 C ATOM 322 O THR A 24 -15.422 1.332 -10.046 1.00 0.00 O ATOM 323 CB THR A 24 -17.143 -0.943 -9.715 1.00 0.00 C ATOM 324 OG1 THR A 24 -17.912 -1.808 -8.873 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.240 -1.413 -11.159 1.00 0.00 C ATOM 0 H THR A 24 -16.455 -0.927 -7.300 1.00 0.00 H new ATOM 0 HA THR A 24 -15.208 -1.872 -9.486 1.00 0.00 H new ATOM 0 HB THR A 24 -17.540 0.070 -9.651 1.00 0.00 H new ATOM 0 HG1 THR A 24 -18.844 -1.817 -9.177 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.285 -1.423 -11.469 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.678 -0.735 -11.801 1.00 0.00 H new ATOM 0 HG23 THR A 24 -16.827 -2.418 -11.243 1.00 0.00 H new ATOM 333 N VAL A 25 -13.770 -0.121 -10.517 1.00 0.00 N ATOM 334 CA VAL A 25 -12.968 0.856 -11.243 1.00 0.00 C ATOM 335 C VAL A 25 -13.569 1.152 -12.612 1.00 0.00 C ATOM 336 O VAL A 25 -13.800 0.242 -13.410 1.00 0.00 O ATOM 337 CB VAL A 25 -11.518 0.369 -11.425 1.00 0.00 C ATOM 338 CG1 VAL A 25 -10.727 1.352 -12.274 1.00 0.00 C ATOM 339 CG2 VAL A 25 -10.852 0.163 -10.073 1.00 0.00 C ATOM 0 H VAL A 25 -13.356 -1.052 -10.467 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.964 1.768 -10.646 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.537 -0.589 -11.945 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.705 0.991 -12.392 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.194 1.444 -13.254 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.714 2.326 -11.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.828 -0.181 -10.220 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.843 1.105 -9.525 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.407 -0.583 -9.504 1.00 0.00 H new ATOM 349 N TYR A 26 -13.819 2.428 -12.879 1.00 0.00 N ATOM 350 CA TYR A 26 -14.395 2.844 -14.152 1.00 0.00 C ATOM 351 C TYR A 26 -13.319 2.951 -15.228 1.00 0.00 C ATOM 352 O TYR A 26 -12.123 3.005 -14.943 1.00 0.00 O ATOM 353 CB TYR A 26 -15.112 4.187 -13.997 1.00 0.00 C ATOM 354 CG TYR A 26 -16.589 4.054 -13.699 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.029 3.462 -12.522 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.543 4.518 -14.596 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.377 3.338 -12.245 1.00 0.00 C ATOM 358 CE2 TYR A 26 -18.893 4.400 -14.327 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.305 3.808 -13.151 1.00 0.00 C ATOM 360 OH TYR A 26 -20.649 3.687 -12.880 1.00 0.00 O ATOM 0 H TYR A 26 -13.632 3.193 -12.231 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.117 2.087 -14.459 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.637 4.752 -13.195 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -14.985 4.765 -14.912 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.305 3.092 -11.811 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.224 4.979 -15.519 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.702 2.876 -11.325 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -19.622 4.769 -15.033 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.167 4.069 -13.619 1.00 0.00 H new ATOM 370 N PRO A 27 -13.754 2.983 -16.497 1.00 0.00 N ATOM 371 CA PRO A 27 -12.845 3.085 -17.643 1.00 0.00 C ATOM 372 C PRO A 27 -12.178 4.453 -17.734 1.00 0.00 C ATOM 373 O PRO A 27 -11.347 4.692 -18.609 1.00 0.00 O ATOM 374 CB PRO A 27 -13.764 2.857 -18.846 1.00 0.00 C ATOM 375 CG PRO A 27 -15.115 3.268 -18.373 1.00 0.00 C ATOM 376 CD PRO A 27 -15.166 2.923 -16.911 1.00 0.00 C ATOM 0 HA PRO A 27 -12.023 2.372 -17.576 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.448 3.450 -19.704 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.755 1.813 -19.159 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.274 4.335 -18.528 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -15.897 2.746 -18.924 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -15.779 3.630 -16.352 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.591 1.933 -16.746 1.00 0.00 H new ATOM 384 N MET A 28 -12.547 5.348 -16.823 1.00 0.00 N ATOM 385 CA MET A 28 -11.982 6.692 -16.800 1.00 0.00 C ATOM 386 C MET A 28 -10.887 6.804 -15.745 1.00 0.00 C ATOM 387 O MET A 28 -9.935 7.567 -15.904 1.00 0.00 O ATOM 388 CB MET A 28 -13.078 7.724 -16.527 1.00 0.00 C ATOM 389 CG MET A 28 -13.832 8.156 -17.774 1.00 0.00 C ATOM 390 SD MET A 28 -13.060 9.559 -18.602 1.00 0.00 S ATOM 391 CE MET A 28 -14.495 10.560 -18.981 1.00 0.00 C ATOM 0 H MET A 28 -13.234 5.167 -16.092 1.00 0.00 H new ATOM 0 HA MET A 28 -11.541 6.891 -17.777 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.786 7.308 -15.810 1.00 0.00 H new ATOM 0 HB3 MET A 28 -12.631 8.602 -16.061 1.00 0.00 H new ATOM 0 HG2 MET A 28 -13.890 7.317 -18.467 1.00 0.00 H new ATOM 0 HG3 MET A 28 -14.855 8.417 -17.503 1.00 0.00 H new ATOM 0 HE1 MET A 28 -14.180 11.467 -19.497 1.00 0.00 H new ATOM 0 HE2 MET A 28 -15.173 9.996 -19.621 1.00 0.00 H new ATOM 0 HE3 MET A 28 -15.007 10.827 -18.056 1.00 0.00 H new ATOM 401 N GLU A 29 -11.029 6.039 -14.667 1.00 0.00 N ATOM 402 CA GLU A 29 -10.052 6.054 -13.585 1.00 0.00 C ATOM 403 C GLU A 29 -9.366 4.697 -13.453 1.00 0.00 C ATOM 404 O GLU A 29 -8.960 4.299 -12.361 1.00 0.00 O ATOM 405 CB GLU A 29 -10.726 6.428 -12.264 1.00 0.00 C ATOM 406 CG GLU A 29 -12.005 5.655 -11.993 1.00 0.00 C ATOM 407 CD GLU A 29 -12.670 6.064 -10.693 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.520 7.237 -10.293 1.00 0.00 O ATOM 409 OE2 GLU A 29 -13.341 5.210 -10.076 1.00 0.00 O ATOM 0 H GLU A 29 -11.811 5.401 -14.520 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.296 6.802 -13.823 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.026 6.254 -11.447 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.950 7.495 -12.270 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.701 5.811 -12.817 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.781 4.589 -11.962 1.00 0.00 H new ATOM 416 N ARG A 30 -9.241 3.992 -14.572 1.00 0.00 N ATOM 417 CA ARG A 30 -8.606 2.679 -14.581 1.00 0.00 C ATOM 418 C ARG A 30 -7.111 2.800 -14.862 1.00 0.00 C ATOM 419 O ARG A 30 -6.699 3.050 -15.995 1.00 0.00 O ATOM 420 CB ARG A 30 -9.262 1.780 -15.631 1.00 0.00 C ATOM 421 CG ARG A 30 -8.650 0.391 -15.710 1.00 0.00 C ATOM 422 CD ARG A 30 -8.914 -0.258 -17.060 1.00 0.00 C ATOM 423 NE ARG A 30 -8.390 -1.620 -17.124 1.00 0.00 N ATOM 424 CZ ARG A 30 -7.132 -1.910 -17.435 1.00 0.00 C ATOM 425 NH1 ARG A 30 -6.272 -0.937 -17.707 1.00 0.00 N ATOM 426 NH2 ARG A 30 -6.730 -3.174 -17.472 1.00 0.00 N ATOM 0 H ARG A 30 -9.571 4.307 -15.484 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.738 2.232 -13.596 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.324 1.688 -15.406 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.184 2.259 -16.607 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.575 0.456 -15.540 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.061 -0.235 -14.918 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.987 -0.273 -17.251 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.458 0.343 -17.847 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.026 -2.391 -16.918 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.577 0.036 -17.677 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.306 -1.162 -17.946 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.388 -3.925 -17.261 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.763 -3.395 -17.711 1.00 0.00 H new ATOM 440 N LEU A 31 -6.303 2.623 -13.822 1.00 0.00 N ATOM 441 CA LEU A 31 -4.853 2.712 -13.956 1.00 0.00 C ATOM 442 C LEU A 31 -4.203 1.348 -13.752 1.00 0.00 C ATOM 443 O LEU A 31 -4.204 0.806 -12.645 1.00 0.00 O ATOM 444 CB LEU A 31 -4.290 3.715 -12.947 1.00 0.00 C ATOM 445 CG LEU A 31 -2.770 3.887 -12.950 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.396 5.327 -12.636 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.124 2.936 -11.952 1.00 0.00 C ATOM 0 H LEU A 31 -6.627 2.417 -12.877 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.625 3.054 -14.966 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.746 4.687 -13.137 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.599 3.408 -11.948 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.397 3.645 -13.945 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.311 5.431 -12.642 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.828 5.987 -13.388 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.780 5.597 -11.652 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.043 3.072 -11.967 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.502 3.147 -10.952 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.364 1.908 -12.222 1.00 0.00 H new ATOM 459 N LEU A 32 -3.646 0.798 -14.825 1.00 0.00 N ATOM 460 CA LEU A 32 -2.988 -0.503 -14.764 1.00 0.00 C ATOM 461 C LEU A 32 -1.653 -0.405 -14.035 1.00 0.00 C ATOM 462 O LEU A 32 -0.787 0.386 -14.409 1.00 0.00 O ATOM 463 CB LEU A 32 -2.773 -1.054 -16.175 1.00 0.00 C ATOM 464 CG LEU A 32 -2.816 -2.577 -16.315 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.785 -3.225 -15.404 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.210 -3.102 -16.004 1.00 0.00 C ATOM 0 H LEU A 32 -3.637 1.232 -15.748 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.634 -1.183 -14.209 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.533 -0.627 -16.830 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.807 -0.703 -16.537 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.574 -2.835 -17.346 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.830 -4.308 -15.517 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.789 -2.873 -15.673 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.996 -2.959 -14.368 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.222 -4.187 -16.109 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.481 -2.833 -14.983 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.927 -2.663 -16.697 1.00 0.00 H new ATOM 478 N ALA A 33 -1.492 -1.215 -12.993 1.00 0.00 N ATOM 479 CA ALA A 33 -0.260 -1.222 -12.214 1.00 0.00 C ATOM 480 C ALA A 33 0.086 -2.631 -11.747 1.00 0.00 C ATOM 481 O ALA A 33 -0.593 -3.196 -10.890 1.00 0.00 O ATOM 482 CB ALA A 33 -0.384 -0.284 -11.022 1.00 0.00 C ATOM 0 H ALA A 33 -2.200 -1.875 -12.669 1.00 0.00 H new ATOM 0 HA ALA A 33 0.548 -0.872 -12.856 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.543 -0.299 -10.449 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.576 0.729 -11.375 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.208 -0.609 -10.387 1.00 0.00 H new ATOM 488 N ASN A 34 1.146 -3.195 -12.316 1.00 0.00 N ATOM 489 CA ASN A 34 1.582 -4.540 -11.958 1.00 0.00 C ATOM 490 C ASN A 34 0.510 -5.569 -12.306 1.00 0.00 C ATOM 491 O ASN A 34 0.261 -6.501 -11.543 1.00 0.00 O ATOM 492 CB ASN A 34 1.909 -4.613 -10.466 1.00 0.00 C ATOM 493 CG ASN A 34 3.371 -4.330 -10.180 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.979 -3.458 -10.801 1.00 0.00 O ATOM 495 ND2 ASN A 34 3.943 -5.068 -9.236 1.00 0.00 N ATOM 0 H ASN A 34 1.719 -2.741 -13.027 1.00 0.00 H new ATOM 0 HA ASN A 34 2.481 -4.768 -12.531 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.291 -3.896 -9.926 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.653 -5.603 -10.089 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.925 -4.923 -9.000 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.401 -5.780 -8.747 1.00 0.00 H new ATOM 502 N GLN A 35 -0.119 -5.392 -13.463 1.00 0.00 N ATOM 503 CA GLN A 35 -1.164 -6.305 -13.912 1.00 0.00 C ATOM 504 C GLN A 35 -2.345 -6.297 -12.947 1.00 0.00 C ATOM 505 O GLN A 35 -2.903 -7.346 -12.627 1.00 0.00 O ATOM 506 CB GLN A 35 -0.608 -7.724 -14.044 1.00 0.00 C ATOM 507 CG GLN A 35 0.558 -7.833 -15.014 1.00 0.00 C ATOM 508 CD GLN A 35 0.677 -9.212 -15.631 1.00 0.00 C ATOM 509 OE1 GLN A 35 0.294 -9.425 -16.782 1.00 0.00 O ATOM 510 NE2 GLN A 35 1.212 -10.158 -14.868 1.00 0.00 N ATOM 0 H GLN A 35 0.076 -4.625 -14.107 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.513 -5.967 -14.888 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.287 -8.072 -13.062 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.407 -8.389 -14.373 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.437 -7.094 -15.806 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.484 -7.592 -14.492 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.516 -9.937 -13.920 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.319 -11.105 -15.230 1.00 0.00 H new ATOM 519 N GLN A 36 -2.719 -5.108 -12.487 1.00 0.00 N ATOM 520 CA GLN A 36 -3.833 -4.964 -11.557 1.00 0.00 C ATOM 521 C GLN A 36 -4.502 -3.603 -11.715 1.00 0.00 C ATOM 522 O GLN A 36 -3.840 -2.603 -11.994 1.00 0.00 O ATOM 523 CB GLN A 36 -3.350 -5.145 -10.117 1.00 0.00 C ATOM 524 CG GLN A 36 -3.347 -6.593 -9.654 1.00 0.00 C ATOM 525 CD GLN A 36 -3.457 -6.723 -8.147 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.394 -7.335 -7.632 1.00 0.00 O ATOM 527 NE2 GLN A 36 -2.498 -6.148 -7.431 1.00 0.00 N ATOM 0 H GLN A 36 -2.267 -4.230 -12.743 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.566 -5.737 -11.786 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.341 -4.741 -10.027 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.987 -4.561 -9.453 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.177 -7.122 -10.122 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.430 -7.077 -9.991 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.740 -5.651 -7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.519 -6.203 -6.413 1.00 0.00 H new ATOM 536 N VAL A 37 -5.818 -3.571 -11.534 1.00 0.00 N ATOM 537 CA VAL A 37 -6.577 -2.332 -11.655 1.00 0.00 C ATOM 538 C VAL A 37 -6.400 -1.456 -10.420 1.00 0.00 C ATOM 539 O VAL A 37 -6.769 -1.846 -9.312 1.00 0.00 O ATOM 540 CB VAL A 37 -8.078 -2.611 -11.863 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.842 -1.309 -12.049 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.288 -3.537 -13.052 1.00 0.00 C ATOM 0 H VAL A 37 -6.381 -4.389 -11.303 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.189 -1.807 -12.528 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.465 -3.107 -10.973 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.900 -1.526 -12.195 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.718 -0.685 -11.164 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.456 -0.782 -12.922 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.354 -3.723 -13.184 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.887 -3.071 -13.952 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.774 -4.481 -12.873 1.00 0.00 H new ATOM 552 N PHE A 38 -5.835 -0.270 -10.619 1.00 0.00 N ATOM 553 CA PHE A 38 -5.608 0.662 -9.520 1.00 0.00 C ATOM 554 C PHE A 38 -6.229 2.022 -9.825 1.00 0.00 C ATOM 555 O PHE A 38 -6.352 2.415 -10.986 1.00 0.00 O ATOM 556 CB PHE A 38 -4.109 0.820 -9.258 1.00 0.00 C ATOM 557 CG PHE A 38 -3.534 -0.266 -8.395 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.556 -0.157 -7.014 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.971 -1.397 -8.965 1.00 0.00 C ATOM 560 CE1 PHE A 38 -3.026 -1.155 -6.218 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.441 -2.399 -8.174 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.469 -2.278 -6.799 1.00 0.00 C ATOM 0 H PHE A 38 -5.526 0.069 -11.530 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.084 0.256 -8.627 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.581 0.833 -10.211 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.931 1.784 -8.782 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.992 0.718 -6.554 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.946 -1.497 -10.040 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.047 -1.057 -5.143 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.006 -3.275 -8.631 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.056 -3.060 -6.179 1.00 0.00 H new ATOM 572 N HIS A 39 -6.619 2.737 -8.774 1.00 0.00 N ATOM 573 CA HIS A 39 -7.228 4.054 -8.928 1.00 0.00 C ATOM 574 C HIS A 39 -6.159 5.141 -8.994 1.00 0.00 C ATOM 575 O HIS A 39 -5.343 5.278 -8.082 1.00 0.00 O ATOM 576 CB HIS A 39 -8.187 4.334 -7.771 1.00 0.00 C ATOM 577 CG HIS A 39 -9.596 3.906 -8.045 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.482 3.551 -7.049 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.272 3.779 -9.211 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.641 3.222 -7.591 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.541 3.352 -8.901 1.00 0.00 N ATOM 0 H HIS A 39 -6.524 2.427 -7.807 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.788 4.062 -9.863 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.827 3.821 -6.879 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.176 5.402 -7.551 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.275 3.544 -6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.886 3.976 -10.200 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.521 2.901 -7.054 1.00 0.00 H new ATOM 589 N ILE A 40 -6.171 5.911 -10.076 1.00 0.00 N ATOM 590 CA ILE A 40 -5.204 6.986 -10.259 1.00 0.00 C ATOM 591 C ILE A 40 -4.927 7.706 -8.944 1.00 0.00 C ATOM 592 O ILE A 40 -3.862 8.295 -8.759 1.00 0.00 O ATOM 593 CB ILE A 40 -5.692 8.011 -11.300 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.668 7.398 -12.702 1.00 0.00 C ATOM 595 CG2 ILE A 40 -4.833 9.266 -11.251 1.00 0.00 C ATOM 596 CD1 ILE A 40 -6.988 6.785 -13.116 1.00 0.00 C ATOM 0 H ILE A 40 -6.840 5.811 -10.840 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.284 6.525 -10.619 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.719 8.287 -11.062 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.393 8.169 -13.422 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.893 6.633 -12.742 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.190 9.981 -11.992 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.896 9.711 -10.258 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.797 9.006 -11.467 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.898 6.370 -14.120 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.256 5.992 -12.418 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.763 7.551 -13.109 1.00 0.00 H new ATOM 608 N SER A 41 -5.893 7.654 -8.032 1.00 0.00 N ATOM 609 CA SER A 41 -5.754 8.303 -6.734 1.00 0.00 C ATOM 610 C SER A 41 -5.207 7.328 -5.695 1.00 0.00 C ATOM 611 O SER A 41 -4.202 7.602 -5.038 1.00 0.00 O ATOM 612 CB SER A 41 -7.103 8.857 -6.270 1.00 0.00 C ATOM 613 OG SER A 41 -6.972 9.559 -5.046 1.00 0.00 O ATOM 0 H SER A 41 -6.780 7.169 -8.168 1.00 0.00 H new ATOM 0 HA SER A 41 -5.048 9.127 -6.841 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.508 9.522 -7.033 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.814 8.039 -6.150 1.00 0.00 H new ATOM 0 HG SER A 41 -7.847 9.904 -4.772 1.00 0.00 H new ATOM 619 N CYS A 42 -5.877 6.189 -5.552 1.00 0.00 N ATOM 620 CA CYS A 42 -5.460 5.173 -4.593 1.00 0.00 C ATOM 621 C CYS A 42 -3.980 4.843 -4.759 1.00 0.00 C ATOM 622 O CYS A 42 -3.260 4.657 -3.777 1.00 0.00 O ATOM 623 CB CYS A 42 -6.299 3.905 -4.766 1.00 0.00 C ATOM 624 SG CYS A 42 -8.059 4.114 -4.341 1.00 0.00 S ATOM 0 H CYS A 42 -6.710 5.947 -6.088 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.615 5.570 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.223 3.570 -5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.877 3.115 -4.144 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.741 3.112 -4.811 1.00 0.00 H new ATOM 629 N PHE A 43 -3.531 4.771 -6.008 1.00 0.00 N ATOM 630 CA PHE A 43 -2.137 4.463 -6.303 1.00 0.00 C ATOM 631 C PHE A 43 -1.201 5.243 -5.384 1.00 0.00 C ATOM 632 O PHE A 43 -0.802 6.365 -5.695 1.00 0.00 O ATOM 633 CB PHE A 43 -1.820 4.785 -7.765 1.00 0.00 C ATOM 634 CG PHE A 43 -0.766 3.895 -8.360 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.818 2.522 -8.179 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.275 4.431 -9.100 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.151 1.701 -8.725 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.246 3.615 -9.649 1.00 0.00 C ATOM 639 CZ PHE A 43 1.183 2.248 -9.462 1.00 0.00 C ATOM 0 H PHE A 43 -4.113 4.922 -6.832 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.982 3.398 -6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.733 4.698 -8.354 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.492 5.822 -7.837 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.624 2.089 -7.605 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.329 5.499 -9.250 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.101 0.633 -8.575 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.053 4.046 -10.223 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.939 1.608 -9.891 1.00 0.00 H new ATOM 649 N ARG A 44 -0.856 4.640 -4.251 1.00 0.00 N ATOM 650 CA ARG A 44 0.031 5.278 -3.286 1.00 0.00 C ATOM 651 C ARG A 44 0.984 4.260 -2.668 1.00 0.00 C ATOM 652 O ARG A 44 0.866 3.058 -2.907 1.00 0.00 O ATOM 653 CB ARG A 44 -0.785 5.962 -2.187 1.00 0.00 C ATOM 654 CG ARG A 44 -1.773 6.990 -2.712 1.00 0.00 C ATOM 655 CD ARG A 44 -2.851 7.303 -1.685 1.00 0.00 C ATOM 656 NE ARG A 44 -3.642 8.471 -2.061 1.00 0.00 N ATOM 657 CZ ARG A 44 -3.257 9.723 -1.836 1.00 0.00 C ATOM 658 NH1 ARG A 44 -2.098 9.966 -1.240 1.00 0.00 N ATOM 659 NH2 ARG A 44 -4.033 10.733 -2.206 1.00 0.00 N ATOM 0 H ARG A 44 -1.177 3.711 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 44 0.621 6.029 -3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.328 5.203 -1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.103 6.449 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.242 7.905 -2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.237 6.617 -3.625 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.508 6.440 -1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.387 7.477 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.539 8.318 -2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.500 9.191 -0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.805 10.928 -1.068 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.926 10.549 -2.664 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.737 11.694 -2.033 1.00 0.00 H new ATOM 673 N CYS A 45 1.929 4.749 -1.872 1.00 0.00 N ATOM 674 CA CYS A 45 2.904 3.883 -1.220 1.00 0.00 C ATOM 675 C CYS A 45 2.338 3.305 0.075 1.00 0.00 C ATOM 676 O CYS A 45 1.680 4.006 0.844 1.00 0.00 O ATOM 677 CB CYS A 45 4.190 4.658 -0.926 1.00 0.00 C ATOM 678 SG CYS A 45 5.405 3.733 0.067 1.00 0.00 S ATOM 0 H CYS A 45 2.040 5.741 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 45 3.131 3.059 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.652 4.946 -1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.935 5.579 -0.402 1.00 0.00 H new ATOM 0 HG CYS A 45 6.582 4.264 -0.083 1.00 0.00 H new ATOM 683 N SER A 46 2.601 2.024 0.309 1.00 0.00 N ATOM 684 CA SER A 46 2.115 1.351 1.508 1.00 0.00 C ATOM 685 C SER A 46 3.016 1.653 2.703 1.00 0.00 C ATOM 686 O SER A 46 3.118 0.855 3.635 1.00 0.00 O ATOM 687 CB SER A 46 2.045 -0.160 1.278 1.00 0.00 C ATOM 688 OG SER A 46 3.274 -0.784 1.604 1.00 0.00 O ATOM 0 H SER A 46 3.148 1.431 -0.315 1.00 0.00 H new ATOM 0 HA SER A 46 1.114 1.725 1.724 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.245 -0.586 1.884 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.797 -0.361 0.236 1.00 0.00 H new ATOM 0 HG SER A 46 3.951 -0.540 0.939 1.00 0.00 H new ATOM 694 N TYR A 47 3.666 2.810 2.667 1.00 0.00 N ATOM 695 CA TYR A 47 4.560 3.218 3.744 1.00 0.00 C ATOM 696 C TYR A 47 4.319 4.674 4.131 1.00 0.00 C ATOM 697 O TYR A 47 4.090 4.989 5.299 1.00 0.00 O ATOM 698 CB TYR A 47 6.019 3.025 3.326 1.00 0.00 C ATOM 699 CG TYR A 47 6.993 3.080 4.481 1.00 0.00 C ATOM 700 CD1 TYR A 47 7.076 4.206 5.291 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.830 2.008 4.762 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.965 4.262 6.347 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.721 2.054 5.817 1.00 0.00 C ATOM 704 CZ TYR A 47 8.785 3.183 6.606 1.00 0.00 C ATOM 705 OH TYR A 47 9.672 3.234 7.657 1.00 0.00 O ATOM 0 H TYR A 47 3.591 3.482 1.904 1.00 0.00 H new ATOM 0 HA TYR A 47 4.351 2.591 4.611 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.120 2.063 2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.285 3.794 2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.435 5.052 5.092 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.784 1.123 4.145 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.018 5.145 6.966 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.364 1.211 6.022 1.00 0.00 H new ATOM 0 HH TYR A 47 10.174 2.393 7.703 1.00 0.00 H new ATOM 715 N CYS A 48 4.372 5.559 3.140 1.00 0.00 N ATOM 716 CA CYS A 48 4.160 6.982 3.374 1.00 0.00 C ATOM 717 C CYS A 48 2.767 7.406 2.917 1.00 0.00 C ATOM 718 O CYS A 48 2.178 8.334 3.469 1.00 0.00 O ATOM 719 CB CYS A 48 5.221 7.804 2.640 1.00 0.00 C ATOM 720 SG CYS A 48 5.520 7.271 0.924 1.00 0.00 S ATOM 0 H CYS A 48 4.560 5.315 2.168 1.00 0.00 H new ATOM 0 HA CYS A 48 4.244 7.166 4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.916 8.850 2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.157 7.747 3.195 1.00 0.00 H new ATOM 0 HG CYS A 48 5.621 5.976 0.883 1.00 0.00 H new ATOM 725 N ASN A 49 2.247 6.718 1.906 1.00 0.00 N ATOM 726 CA ASN A 49 0.923 7.023 1.375 1.00 0.00 C ATOM 727 C ASN A 49 0.955 8.295 0.532 1.00 0.00 C ATOM 728 O ASN A 49 0.190 9.229 0.771 1.00 0.00 O ATOM 729 CB ASN A 49 -0.084 7.179 2.516 1.00 0.00 C ATOM 730 CG ASN A 49 -1.505 6.882 2.077 1.00 0.00 C ATOM 731 OD1 ASN A 49 -1.975 5.749 2.181 1.00 0.00 O ATOM 732 ND2 ASN A 49 -2.197 7.903 1.584 1.00 0.00 N ATOM 0 H ASN A 49 2.722 5.946 1.438 1.00 0.00 H new ATOM 0 HA ASN A 49 0.614 6.194 0.738 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.189 6.510 3.332 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.032 8.195 2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.159 7.765 1.273 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -1.767 8.825 1.516 1.00 0.00 H new ATOM 739 N ASN A 50 1.845 8.323 -0.454 1.00 0.00 N ATOM 740 CA ASN A 50 1.977 9.480 -1.332 1.00 0.00 C ATOM 741 C ASN A 50 1.600 9.120 -2.766 1.00 0.00 C ATOM 742 O ASN A 50 2.232 8.267 -3.391 1.00 0.00 O ATOM 743 CB ASN A 50 3.408 10.019 -1.289 1.00 0.00 C ATOM 744 CG ASN A 50 3.920 10.187 0.129 1.00 0.00 C ATOM 745 OD1 ASN A 50 3.142 10.211 1.083 1.00 0.00 O ATOM 746 ND2 ASN A 50 5.235 10.303 0.273 1.00 0.00 N ATOM 0 H ASN A 50 2.486 7.558 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 50 1.294 10.253 -0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.066 9.340 -1.832 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.447 10.979 -1.803 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.638 10.417 1.203 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.842 10.278 -0.546 1.00 0.00 H new ATOM 753 N LYS A 51 0.568 9.776 -3.284 1.00 0.00 N ATOM 754 CA LYS A 51 0.107 9.528 -4.645 1.00 0.00 C ATOM 755 C LYS A 51 1.284 9.260 -5.577 1.00 0.00 C ATOM 756 O LYS A 51 2.225 10.052 -5.648 1.00 0.00 O ATOM 757 CB LYS A 51 -0.702 10.722 -5.157 1.00 0.00 C ATOM 758 CG LYS A 51 -1.829 10.335 -6.098 1.00 0.00 C ATOM 759 CD LYS A 51 -1.297 9.857 -7.438 1.00 0.00 C ATOM 760 CE LYS A 51 -1.190 11.000 -8.436 1.00 0.00 C ATOM 761 NZ LYS A 51 -0.093 10.779 -9.418 1.00 0.00 N ATOM 0 H LYS A 51 0.034 10.485 -2.781 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.531 8.644 -4.631 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -1.119 11.259 -4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.031 11.411 -5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.430 9.548 -5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.487 11.191 -6.251 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -0.317 9.401 -7.300 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.955 9.085 -7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.136 11.108 -8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.016 11.934 -7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.678 11.453 -9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.267 9.808 -9.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.456 10.922 -10.382 1.00 0.00 H new ATOM 775 N LEU A 52 1.224 8.142 -6.291 1.00 0.00 N ATOM 776 CA LEU A 52 2.284 7.771 -7.222 1.00 0.00 C ATOM 777 C LEU A 52 1.777 7.785 -8.660 1.00 0.00 C ATOM 778 O LEU A 52 0.638 8.172 -8.923 1.00 0.00 O ATOM 779 CB LEU A 52 2.831 6.385 -6.875 1.00 0.00 C ATOM 780 CG LEU A 52 3.335 6.201 -5.443 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.424 4.723 -5.095 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.686 6.876 -5.262 1.00 0.00 C ATOM 0 H LEU A 52 0.453 7.476 -6.243 1.00 0.00 H new ATOM 0 HA LEU A 52 3.085 8.505 -7.133 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.047 5.650 -7.060 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.649 6.158 -7.559 1.00 0.00 H new ATOM 0 HG LEU A 52 2.623 6.671 -4.764 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.784 4.611 -4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.437 4.268 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.114 4.229 -5.779 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.029 6.735 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.408 6.436 -5.950 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.591 7.942 -5.469 1.00 0.00 H new ATOM 794 N SER A 53 2.628 7.357 -9.587 1.00 0.00 N ATOM 795 CA SER A 53 2.267 7.322 -10.999 1.00 0.00 C ATOM 796 C SER A 53 2.867 6.098 -11.683 1.00 0.00 C ATOM 797 O SER A 53 3.636 5.349 -11.079 1.00 0.00 O ATOM 798 CB SER A 53 2.740 8.596 -11.701 1.00 0.00 C ATOM 799 OG SER A 53 1.755 9.612 -11.632 1.00 0.00 O ATOM 0 H SER A 53 3.573 7.030 -9.385 1.00 0.00 H new ATOM 0 HA SER A 53 1.181 7.260 -11.069 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.663 8.948 -11.240 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.968 8.377 -12.744 1.00 0.00 H new ATOM 0 HG SER A 53 2.082 10.416 -12.086 1.00 0.00 H new ATOM 805 N LEU A 54 2.511 5.900 -12.948 1.00 0.00 N ATOM 806 CA LEU A 54 3.015 4.767 -13.716 1.00 0.00 C ATOM 807 C LEU A 54 4.462 4.997 -14.141 1.00 0.00 C ATOM 808 O LEU A 54 4.815 4.809 -15.304 1.00 0.00 O ATOM 809 CB LEU A 54 2.140 4.534 -14.950 1.00 0.00 C ATOM 810 CG LEU A 54 0.711 4.061 -14.680 1.00 0.00 C ATOM 811 CD1 LEU A 54 -0.073 3.963 -15.979 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.720 2.721 -13.958 1.00 0.00 C ATOM 0 H LEU A 54 1.875 6.509 -13.463 1.00 0.00 H new ATOM 0 HA LEU A 54 2.979 3.883 -13.079 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.093 5.463 -15.518 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.631 3.797 -15.585 1.00 0.00 H new ATOM 0 HG LEU A 54 0.221 4.794 -14.038 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.087 3.625 -15.767 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.109 4.942 -16.457 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.415 3.252 -16.646 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.305 2.400 -13.774 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.228 1.979 -14.574 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.244 2.823 -13.008 1.00 0.00 H new ATOM 824 N GLY A 55 5.296 5.402 -13.188 1.00 0.00 N ATOM 825 CA GLY A 55 6.695 5.648 -13.482 1.00 0.00 C ATOM 826 C GLY A 55 7.531 5.813 -12.228 1.00 0.00 C ATOM 827 O GLY A 55 8.717 5.484 -12.215 1.00 0.00 O ATOM 0 H GLY A 55 5.027 5.564 -12.217 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.090 4.821 -14.072 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.782 6.546 -14.094 1.00 0.00 H new ATOM 831 N THR A 56 6.912 6.327 -11.170 1.00 0.00 N ATOM 832 CA THR A 56 7.607 6.539 -9.906 1.00 0.00 C ATOM 833 C THR A 56 7.150 5.536 -8.853 1.00 0.00 C ATOM 834 O THR A 56 7.456 5.681 -7.669 1.00 0.00 O ATOM 835 CB THR A 56 7.380 7.966 -9.372 1.00 0.00 C ATOM 836 OG1 THR A 56 6.015 8.128 -8.972 1.00 0.00 O ATOM 837 CG2 THR A 56 7.730 9.001 -10.431 1.00 0.00 C ATOM 0 H THR A 56 5.930 6.604 -11.163 1.00 0.00 H new ATOM 0 HA THR A 56 8.670 6.398 -10.102 1.00 0.00 H new ATOM 0 HB THR A 56 8.030 8.116 -8.510 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.879 9.037 -8.632 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.562 10.001 -10.032 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.778 8.894 -10.712 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.101 8.850 -11.309 1.00 0.00 H new ATOM 845 N TYR A 57 6.417 4.518 -9.290 1.00 0.00 N ATOM 846 CA TYR A 57 5.916 3.492 -8.384 1.00 0.00 C ATOM 847 C TYR A 57 6.838 2.277 -8.375 1.00 0.00 C ATOM 848 O TYR A 57 7.772 2.186 -9.171 1.00 0.00 O ATOM 849 CB TYR A 57 4.502 3.070 -8.789 1.00 0.00 C ATOM 850 CG TYR A 57 4.473 1.981 -9.838 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.503 0.640 -9.475 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.415 2.293 -11.190 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.477 -0.359 -10.430 1.00 0.00 C ATOM 854 CE2 TYR A 57 4.386 1.301 -12.151 1.00 0.00 C ATOM 855 CZ TYR A 57 4.418 -0.023 -11.766 1.00 0.00 C ATOM 856 OH TYR A 57 4.391 -1.014 -12.721 1.00 0.00 O ATOM 0 H TYR A 57 6.157 4.382 -10.267 1.00 0.00 H new ATOM 0 HA TYR A 57 5.888 3.913 -7.379 1.00 0.00 H new ATOM 0 HB2 TYR A 57 3.967 2.725 -7.904 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.966 3.941 -9.166 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.547 0.374 -8.429 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.392 3.329 -11.495 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.503 -1.397 -10.131 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.339 1.561 -13.198 1.00 0.00 H new ATOM 0 HH TYR A 57 4.234 -1.880 -12.290 1.00 0.00 H new ATOM 866 N ALA A 58 6.569 1.344 -7.467 1.00 0.00 N ATOM 867 CA ALA A 58 7.371 0.133 -7.354 1.00 0.00 C ATOM 868 C ALA A 58 6.748 -0.849 -6.368 1.00 0.00 C ATOM 869 O ALA A 58 6.738 -0.609 -5.160 1.00 0.00 O ATOM 870 CB ALA A 58 8.791 0.478 -6.931 1.00 0.00 C ATOM 0 H ALA A 58 5.801 1.405 -6.799 1.00 0.00 H new ATOM 0 HA ALA A 58 7.401 -0.345 -8.333 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.379 -0.436 -6.851 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.242 1.135 -7.674 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.770 0.982 -5.965 1.00 0.00 H new ATOM 876 N SER A 59 6.227 -1.955 -6.890 1.00 0.00 N ATOM 877 CA SER A 59 5.597 -2.971 -6.056 1.00 0.00 C ATOM 878 C SER A 59 6.497 -4.195 -5.918 1.00 0.00 C ATOM 879 O SER A 59 7.271 -4.516 -6.821 1.00 0.00 O ATOM 880 CB SER A 59 4.246 -3.381 -6.646 1.00 0.00 C ATOM 881 OG SER A 59 3.816 -4.625 -6.121 1.00 0.00 O ATOM 0 H SER A 59 6.229 -2.170 -7.887 1.00 0.00 H new ATOM 0 HA SER A 59 5.438 -2.545 -5.066 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.503 -2.614 -6.428 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.325 -3.449 -7.731 1.00 0.00 H new ATOM 0 HG SER A 59 2.950 -4.864 -6.513 1.00 0.00 H new ATOM 887 N LEU A 60 6.390 -4.875 -4.782 1.00 0.00 N ATOM 888 CA LEU A 60 7.194 -6.065 -4.524 1.00 0.00 C ATOM 889 C LEU A 60 6.312 -7.305 -4.414 1.00 0.00 C ATOM 890 O LEU A 60 6.335 -8.175 -5.284 1.00 0.00 O ATOM 891 CB LEU A 60 8.006 -5.887 -3.239 1.00 0.00 C ATOM 892 CG LEU A 60 9.002 -7.001 -2.915 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.973 -7.200 -4.068 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.753 -6.688 -1.630 1.00 0.00 C ATOM 0 H LEU A 60 5.755 -4.623 -4.025 1.00 0.00 H new ATOM 0 HA LEU A 60 7.877 -6.201 -5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.553 -4.946 -3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.312 -5.794 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 60 8.447 -7.928 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.674 -7.997 -3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.420 -7.471 -4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.522 -6.275 -4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.457 -7.492 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 60 10.297 -5.750 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 60 9.044 -6.597 -0.807 1.00 0.00 H new ATOM 906 N HIS A 61 5.532 -7.377 -3.339 1.00 0.00 N ATOM 907 CA HIS A 61 4.640 -8.509 -3.116 1.00 0.00 C ATOM 908 C HIS A 61 3.180 -8.065 -3.154 1.00 0.00 C ATOM 909 O HIS A 61 2.390 -8.422 -2.281 1.00 0.00 O ATOM 910 CB HIS A 61 4.949 -9.173 -1.775 1.00 0.00 C ATOM 911 CG HIS A 61 6.315 -9.784 -1.709 1.00 0.00 C ATOM 912 ND1 HIS A 61 6.619 -11.009 -2.266 1.00 0.00 N ATOM 913 CD2 HIS A 61 7.461 -9.331 -1.151 1.00 0.00 C ATOM 914 CE1 HIS A 61 7.893 -11.283 -2.050 1.00 0.00 C ATOM 915 NE2 HIS A 61 8.427 -10.281 -1.376 1.00 0.00 N ATOM 0 H HIS A 61 5.500 -6.665 -2.609 1.00 0.00 H new ATOM 0 HA HIS A 61 4.803 -9.232 -3.916 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.853 -8.432 -0.981 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.205 -9.946 -1.582 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.592 -8.396 -0.626 1.00 0.00 H new ATOM 0 HE1 HIS A 61 8.410 -12.175 -2.370 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.399 -10.222 -1.072 1.00 0.00 H new ATOM 924 N GLY A 62 2.830 -7.284 -4.171 1.00 0.00 N ATOM 925 CA GLY A 62 1.466 -6.803 -4.302 1.00 0.00 C ATOM 926 C GLY A 62 1.290 -5.402 -3.752 1.00 0.00 C ATOM 927 O GLY A 62 0.477 -4.628 -4.257 1.00 0.00 O ATOM 0 H GLY A 62 3.466 -6.976 -4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.179 -6.816 -5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.793 -7.482 -3.779 1.00 0.00 H new ATOM 931 N ARG A 63 2.052 -5.075 -2.713 1.00 0.00 N ATOM 932 CA ARG A 63 1.974 -3.758 -2.092 1.00 0.00 C ATOM 933 C ARG A 63 2.808 -2.742 -2.867 1.00 0.00 C ATOM 934 O ARG A 63 3.945 -3.020 -3.249 1.00 0.00 O ATOM 935 CB ARG A 63 2.452 -3.826 -0.641 1.00 0.00 C ATOM 936 CG ARG A 63 1.429 -4.427 0.310 1.00 0.00 C ATOM 937 CD ARG A 63 1.899 -4.351 1.754 1.00 0.00 C ATOM 938 NE ARG A 63 2.836 -5.421 2.082 1.00 0.00 N ATOM 939 CZ ARG A 63 3.348 -5.604 3.294 1.00 0.00 C ATOM 940 NH1 ARG A 63 3.015 -4.791 4.288 1.00 0.00 N ATOM 941 NH2 ARG A 63 4.195 -6.601 3.515 1.00 0.00 N ATOM 0 H ARG A 63 2.730 -5.704 -2.284 1.00 0.00 H new ATOM 0 HA ARG A 63 0.933 -3.436 -2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.368 -4.416 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.703 -2.821 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.481 -3.900 0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.246 -5.467 0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.375 -3.386 1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.037 -4.407 2.419 1.00 0.00 H new ATOM 0 HE ARG A 63 3.113 -6.064 1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.364 -4.023 4.123 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.410 -4.934 5.218 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.454 -7.228 2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 63 4.587 -6.740 4.446 1.00 0.00 H new ATOM 955 N ILE A 64 2.235 -1.565 -3.094 1.00 0.00 N ATOM 956 CA ILE A 64 2.925 -0.508 -3.822 1.00 0.00 C ATOM 957 C ILE A 64 3.873 0.261 -2.908 1.00 0.00 C ATOM 958 O ILE A 64 3.633 0.378 -1.706 1.00 0.00 O ATOM 959 CB ILE A 64 1.930 0.481 -4.459 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.746 -0.275 -5.066 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.625 1.325 -5.516 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.129 -1.165 -6.228 1.00 0.00 C ATOM 0 H ILE A 64 1.295 -1.320 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 64 3.498 -0.993 -4.612 1.00 0.00 H new ATOM 0 HB ILE A 64 1.553 1.146 -3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.278 -0.883 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.001 0.445 -5.401 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.909 2.019 -5.957 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.438 1.887 -5.056 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.027 0.676 -6.294 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.241 -1.669 -6.608 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.570 -0.560 -7.020 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.853 -1.908 -5.894 1.00 0.00 H new ATOM 974 N TYR A 65 4.949 0.784 -3.485 1.00 0.00 N ATOM 975 CA TYR A 65 5.933 1.542 -2.722 1.00 0.00 C ATOM 976 C TYR A 65 6.571 2.628 -3.583 1.00 0.00 C ATOM 977 O TYR A 65 6.693 2.481 -4.800 1.00 0.00 O ATOM 978 CB TYR A 65 7.014 0.608 -2.176 1.00 0.00 C ATOM 979 CG TYR A 65 6.580 -0.174 -0.956 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.668 0.380 0.315 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.081 -1.465 -1.076 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.273 -0.331 1.432 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.682 -2.182 0.035 1.00 0.00 C ATOM 984 CZ TYR A 65 5.780 -1.611 1.287 1.00 0.00 C ATOM 985 OH TYR A 65 5.385 -2.323 2.397 1.00 0.00 O ATOM 0 H TYR A 65 5.162 0.697 -4.479 1.00 0.00 H new ATOM 0 HA TYR A 65 5.419 2.020 -1.888 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.308 -0.091 -2.959 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.897 1.196 -1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.051 1.383 0.432 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.004 -1.916 -2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.350 0.113 2.413 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.295 -3.184 -0.076 1.00 0.00 H new ATOM 0 HH TYR A 65 4.457 -2.097 2.617 1.00 0.00 H new ATOM 995 N CYS A 66 6.978 3.719 -2.942 1.00 0.00 N ATOM 996 CA CYS A 66 7.605 4.831 -3.646 1.00 0.00 C ATOM 997 C CYS A 66 9.080 4.545 -3.912 1.00 0.00 C ATOM 998 O CYS A 66 9.649 3.599 -3.367 1.00 0.00 O ATOM 999 CB CYS A 66 7.462 6.121 -2.835 1.00 0.00 C ATOM 1000 SG CYS A 66 8.225 6.048 -1.183 1.00 0.00 S ATOM 0 H CYS A 66 6.885 3.856 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 66 7.099 4.954 -4.604 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.911 6.941 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.403 6.353 -2.724 1.00 0.00 H new ATOM 0 HG CYS A 66 7.373 6.462 -0.293 1.00 0.00 H new ATOM 1005 N LYS A 67 9.694 5.369 -4.754 1.00 0.00 N ATOM 1006 CA LYS A 67 11.103 5.208 -5.092 1.00 0.00 C ATOM 1007 C LYS A 67 11.973 5.265 -3.841 1.00 0.00 C ATOM 1008 O LYS A 67 12.756 4.357 -3.558 1.00 0.00 O ATOM 1009 CB LYS A 67 11.539 6.294 -6.079 1.00 0.00 C ATOM 1010 CG LYS A 67 11.627 5.810 -7.516 1.00 0.00 C ATOM 1011 CD LYS A 67 10.249 5.582 -8.113 1.00 0.00 C ATOM 1012 CE LYS A 67 10.288 4.547 -9.227 1.00 0.00 C ATOM 1013 NZ LYS A 67 10.730 3.214 -8.730 1.00 0.00 N ATOM 0 H LYS A 67 9.237 6.156 -5.215 1.00 0.00 H new ATOM 0 HA LYS A 67 11.230 4.230 -5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.835 7.125 -6.027 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.512 6.681 -5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.167 6.543 -8.115 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.199 4.883 -7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.563 5.252 -7.333 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.860 6.523 -8.503 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.298 4.458 -9.675 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.964 4.884 -10.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 10.121 2.474 -9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 11.716 3.046 -9.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 10.662 3.190 -7.692 1.00 0.00 H new ATOM 1027 N PRO A 68 11.834 6.354 -3.071 1.00 0.00 N ATOM 1028 CA PRO A 68 12.598 6.553 -1.836 1.00 0.00 C ATOM 1029 C PRO A 68 12.577 5.322 -0.936 1.00 0.00 C ATOM 1030 O PRO A 68 13.623 4.756 -0.617 1.00 0.00 O ATOM 1031 CB PRO A 68 11.878 7.723 -1.158 1.00 0.00 C ATOM 1032 CG PRO A 68 11.240 8.473 -2.276 1.00 0.00 C ATOM 1033 CD PRO A 68 10.920 7.475 -3.347 1.00 0.00 C ATOM 0 HA PRO A 68 13.653 6.741 -2.036 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.135 7.370 -0.443 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.577 8.352 -0.607 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.335 8.977 -1.936 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.911 9.244 -2.655 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.877 7.161 -3.302 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.085 7.889 -4.342 1.00 0.00 H new ATOM 1041 N HIS A 69 11.379 4.912 -0.530 1.00 0.00 N ATOM 1042 CA HIS A 69 11.223 3.746 0.333 1.00 0.00 C ATOM 1043 C HIS A 69 11.683 2.478 -0.379 1.00 0.00 C ATOM 1044 O HIS A 69 12.465 1.697 0.164 1.00 0.00 O ATOM 1045 CB HIS A 69 9.765 3.600 0.768 1.00 0.00 C ATOM 1046 CG HIS A 69 9.412 4.426 1.967 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.168 4.993 2.151 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.147 4.778 3.047 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.155 5.659 3.291 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.344 5.544 3.855 1.00 0.00 N ATOM 0 H HIS A 69 10.503 5.369 -0.784 1.00 0.00 H new ATOM 0 HA HIS A 69 11.845 3.892 1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.117 3.883 -0.061 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.563 2.552 0.987 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.175 4.507 3.238 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.315 6.205 3.694 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.620 5.957 4.746 1.00 0.00 H new ATOM 1058 N PHE A 70 11.192 2.278 -1.598 1.00 0.00 N ATOM 1059 CA PHE A 70 11.552 1.103 -2.384 1.00 0.00 C ATOM 1060 C PHE A 70 13.066 0.915 -2.420 1.00 0.00 C ATOM 1061 O PHE A 70 13.574 -0.170 -2.141 1.00 0.00 O ATOM 1062 CB PHE A 70 11.009 1.230 -3.808 1.00 0.00 C ATOM 1063 CG PHE A 70 11.569 0.210 -4.757 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.782 0.427 -5.392 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.884 -0.966 -5.015 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.301 -0.510 -6.265 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.398 -1.907 -5.887 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.607 -1.678 -6.514 1.00 0.00 C ATOM 0 H PHE A 70 10.544 2.914 -2.063 1.00 0.00 H new ATOM 0 HA PHE A 70 11.106 0.229 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.923 1.135 -3.784 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.233 2.228 -4.186 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.328 1.339 -5.202 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.937 -1.150 -4.529 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.248 -0.329 -6.752 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.855 -2.821 -6.078 1.00 0.00 H new ATOM 0 HZ PHE A 70 13.009 -2.411 -7.198 1.00 0.00 H new ATOM 1078 N ASN A 71 13.780 1.981 -2.766 1.00 0.00 N ATOM 1079 CA ASN A 71 15.236 1.934 -2.840 1.00 0.00 C ATOM 1080 C ASN A 71 15.843 1.693 -1.461 1.00 0.00 C ATOM 1081 O ASN A 71 17.057 1.546 -1.325 1.00 0.00 O ATOM 1082 CB ASN A 71 15.780 3.238 -3.427 1.00 0.00 C ATOM 1083 CG ASN A 71 15.314 3.469 -4.852 1.00 0.00 C ATOM 1084 OD1 ASN A 71 15.258 2.539 -5.657 1.00 0.00 O ATOM 1085 ND2 ASN A 71 14.977 4.714 -5.170 1.00 0.00 N ATOM 0 H ASN A 71 13.375 2.887 -2.999 1.00 0.00 H new ATOM 0 HA ASN A 71 15.515 1.105 -3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.463 4.074 -2.804 1.00 0.00 H new ATOM 0 HB3 ASN A 71 16.870 3.218 -3.403 1.00 0.00 H new ATOM 0 HD21 ASN A 71 14.656 4.930 -6.114 1.00 0.00 H new ATOM 0 HD22 ASN A 71 15.039 5.454 -4.470 1.00 0.00 H new ATOM 1092 N GLN A 72 14.990 1.653 -0.443 1.00 0.00 N ATOM 1093 CA GLN A 72 15.442 1.430 0.925 1.00 0.00 C ATOM 1094 C GLN A 72 15.087 0.022 1.393 1.00 0.00 C ATOM 1095 O GLN A 72 15.957 -0.742 1.812 1.00 0.00 O ATOM 1096 CB GLN A 72 14.822 2.464 1.865 1.00 0.00 C ATOM 1097 CG GLN A 72 15.040 2.156 3.338 1.00 0.00 C ATOM 1098 CD GLN A 72 16.272 2.835 3.901 1.00 0.00 C ATOM 1099 OE1 GLN A 72 17.379 2.660 3.391 1.00 0.00 O ATOM 1100 NE2 GLN A 72 16.087 3.617 4.958 1.00 0.00 N ATOM 0 H GLN A 72 13.982 1.772 -0.540 1.00 0.00 H new ATOM 0 HA GLN A 72 16.527 1.537 0.944 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.243 3.444 1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.751 2.524 1.670 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.164 2.473 3.905 1.00 0.00 H new ATOM 0 HG3 GLN A 72 15.132 1.078 3.470 1.00 0.00 H new ATOM 0 HE21 GLN A 72 15.152 3.734 5.349 1.00 0.00 H new ATOM 0 HE22 GLN A 72 16.880 4.101 5.379 1.00 0.00 H new ATOM 1109 N LEU A 73 13.804 -0.314 1.318 1.00 0.00 N ATOM 1110 CA LEU A 73 13.333 -1.631 1.734 1.00 0.00 C ATOM 1111 C LEU A 73 13.817 -2.711 0.772 1.00 0.00 C ATOM 1112 O LEU A 73 13.967 -3.873 1.152 1.00 0.00 O ATOM 1113 CB LEU A 73 11.805 -1.647 1.810 1.00 0.00 C ATOM 1114 CG LEU A 73 11.161 -0.511 2.607 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.708 -0.331 2.198 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.268 -0.781 4.101 1.00 0.00 C ATOM 0 H LEU A 73 13.072 0.307 0.973 1.00 0.00 H new ATOM 0 HA LEU A 73 13.742 -1.841 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.410 -1.621 0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.493 -2.595 2.249 1.00 0.00 H new ATOM 0 HG LEU A 73 11.696 0.413 2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.266 0.481 2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.656 -0.092 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.159 -1.253 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.805 0.037 4.653 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.758 -1.714 4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.318 -0.860 4.382 1.00 0.00 H new ATOM 1128 N PHE A 74 14.061 -2.321 -0.474 1.00 0.00 N ATOM 1129 CA PHE A 74 14.529 -3.256 -1.491 1.00 0.00 C ATOM 1130 C PHE A 74 16.054 -3.289 -1.537 1.00 0.00 C ATOM 1131 O PHE A 74 16.672 -4.323 -1.283 1.00 0.00 O ATOM 1132 CB PHE A 74 13.974 -2.870 -2.863 1.00 0.00 C ATOM 1133 CG PHE A 74 12.474 -2.906 -2.935 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.708 -2.162 -2.052 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.831 -3.683 -3.884 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.327 -2.192 -2.115 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.451 -3.717 -3.952 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.698 -2.971 -3.066 1.00 0.00 C ATOM 0 H PHE A 74 13.943 -1.363 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 74 14.169 -4.251 -1.229 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.318 -1.867 -3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.382 -3.546 -3.614 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.195 -1.552 -1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.414 -4.269 -4.579 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.741 -1.607 -1.421 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.962 -4.326 -4.697 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.620 -2.997 -3.117 1.00 0.00 H new