USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 479 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 56 LYS NZ :NH3+ 168:sc= 0 (180deg=0) USER MOD Set 1.2: A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 31 THR OG1 : rot -120:sc= 0.17 USER MOD Set 2.2: A 37 GLN : amide:sc= -6.4! C(o=-6.2!,f=-11!) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0.00163 USER MOD Set 3.2: A 17 HIS : no HD1:sc= 0 X(o=0.0016,f=9.7e-05) USER MOD Single : A 22 ASN : amide:sc= -3.94! K(o=-3.9!,f=-0.81) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.541 X(o=-0.54,f=-0.72) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.24 (180deg=-1.61!) USER MOD Single : A 30 ASN : amide:sc= -0.12 K(o=-0.12,f=-2.6!) USER MOD Single : A 33 ASN : amide:sc= -0.32 K(o=-0.32,f=-4.5!) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc=-0.00601 X(o=-0.006,f=0) USER MOD Single : A 45 ASN : amide:sc= -6.56 K(o=-6.6,f=-16!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 151 N PRO A 10 -6.887 -7.902 -5.360 1.00 0.00 N ATOM 152 CA PRO A 10 -5.432 -8.112 -5.509 1.00 0.00 C ATOM 153 C PRO A 10 -4.689 -8.115 -4.177 1.00 0.00 C ATOM 154 O PRO A 10 -4.045 -9.098 -3.813 1.00 0.00 O ATOM 155 CB PRO A 10 -5.007 -6.927 -6.366 1.00 0.00 C ATOM 156 CG PRO A 10 -6.046 -5.835 -6.166 1.00 0.00 C ATOM 157 CD PRO A 10 -7.307 -6.501 -5.607 1.00 0.00 C ATOM 0 HA PRO A 10 -5.201 -9.084 -5.945 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.018 -6.575 -6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.946 -7.213 -7.416 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.676 -5.075 -5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.263 -5.334 -7.109 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.642 -6.016 -4.690 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.134 -6.450 -6.315 1.00 0.00 H new ATOM 165 N CYS A 11 -4.783 -7.005 -3.457 1.00 0.00 N ATOM 166 CA CYS A 11 -4.112 -6.889 -2.163 1.00 0.00 C ATOM 167 C CYS A 11 -4.623 -7.953 -1.196 1.00 0.00 C ATOM 168 O CYS A 11 -5.781 -8.367 -1.252 1.00 0.00 O ATOM 169 CB CYS A 11 -4.345 -5.509 -1.547 1.00 0.00 C ATOM 170 SG CYS A 11 -3.155 -4.326 -2.231 1.00 0.00 S ATOM 0 H CYS A 11 -5.310 -6.179 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.045 -7.031 -2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.362 -5.176 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.239 -5.561 -0.463 1.00 0.00 H new ATOM 175 N ARG A 12 -3.736 -8.380 -0.308 1.00 0.00 N ATOM 176 CA ARG A 12 -4.080 -9.394 0.687 1.00 0.00 C ATOM 177 C ARG A 12 -3.428 -9.054 2.022 1.00 0.00 C ATOM 178 O ARG A 12 -4.074 -9.076 3.070 1.00 0.00 O ATOM 179 CB ARG A 12 -3.622 -10.788 0.234 1.00 0.00 C ATOM 180 CG ARG A 12 -2.164 -10.739 -0.241 1.00 0.00 C ATOM 181 CD ARG A 12 -1.863 -11.959 -1.120 1.00 0.00 C ATOM 182 NE ARG A 12 -1.125 -11.560 -2.315 1.00 0.00 N ATOM 183 CZ ARG A 12 0.053 -12.106 -2.607 1.00 0.00 C ATOM 184 NH1 ARG A 12 0.115 -13.343 -3.017 1.00 0.00 N ATOM 185 NH2 ARG A 12 1.146 -11.404 -2.484 1.00 0.00 N ATOM 0 H ARG A 12 -2.775 -8.043 -0.254 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.164 -9.404 0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.720 -11.496 1.057 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.263 -11.145 -0.572 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.985 -9.822 -0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.493 -10.723 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.283 -12.688 -0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.795 -12.446 -1.407 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.518 -10.852 -2.935 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.739 -13.892 -3.114 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.018 -13.761 -3.241 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.098 -10.437 -2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.049 -11.823 -2.708 1.00 0.00 H new ATOM 199 N PHE A 13 -2.145 -8.717 1.966 1.00 0.00 N ATOM 200 CA PHE A 13 -1.405 -8.347 3.166 1.00 0.00 C ATOM 201 C PHE A 13 -0.784 -6.972 2.969 1.00 0.00 C ATOM 202 O PHE A 13 -0.463 -6.579 1.847 1.00 0.00 O ATOM 203 CB PHE A 13 -0.299 -9.358 3.464 1.00 0.00 C ATOM 204 CG PHE A 13 -0.883 -10.542 4.198 1.00 0.00 C ATOM 205 CD1 PHE A 13 -1.718 -11.442 3.526 1.00 0.00 C ATOM 206 CD2 PHE A 13 -0.587 -10.741 5.552 1.00 0.00 C ATOM 207 CE1 PHE A 13 -2.258 -12.539 4.207 1.00 0.00 C ATOM 208 CE2 PHE A 13 -1.127 -11.837 6.234 1.00 0.00 C ATOM 209 CZ PHE A 13 -1.963 -12.737 5.562 1.00 0.00 C ATOM 0 H PHE A 13 -1.597 -8.692 1.106 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.098 -8.334 4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.168 -9.686 2.535 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.481 -8.892 4.066 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.946 -11.290 2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.059 -10.048 6.071 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.902 -13.233 3.688 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.899 -11.989 7.279 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.380 -13.583 6.088 1.00 0.00 H new ATOM 219 N PHE A 14 -0.629 -6.236 4.062 1.00 0.00 N ATOM 220 CA PHE A 14 -0.057 -4.895 3.979 1.00 0.00 C ATOM 221 C PHE A 14 1.224 -4.785 4.789 1.00 0.00 C ATOM 222 O PHE A 14 1.295 -5.221 5.938 1.00 0.00 O ATOM 223 CB PHE A 14 -1.050 -3.855 4.492 1.00 0.00 C ATOM 224 CG PHE A 14 -2.092 -3.608 3.437 1.00 0.00 C ATOM 225 CD1 PHE A 14 -2.928 -4.646 3.015 1.00 0.00 C ATOM 226 CD2 PHE A 14 -2.213 -2.339 2.876 1.00 0.00 C ATOM 227 CE1 PHE A 14 -3.889 -4.410 2.026 1.00 0.00 C ATOM 228 CE2 PHE A 14 -3.172 -2.097 1.889 1.00 0.00 C ATOM 229 CZ PHE A 14 -4.011 -3.133 1.462 1.00 0.00 C ATOM 0 H PHE A 14 -0.886 -6.536 5.002 1.00 0.00 H new ATOM 0 HA PHE A 14 0.169 -4.708 2.929 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.521 -4.205 5.411 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.532 -2.927 4.733 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.832 -5.629 3.452 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.564 -1.540 3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.536 -5.210 1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.266 -1.112 1.456 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.752 -2.948 0.698 1.00 0.00 H new ATOM 239 N GLU A 15 2.233 -4.178 4.173 1.00 0.00 N ATOM 240 CA GLU A 15 3.515 -3.992 4.843 1.00 0.00 C ATOM 241 C GLU A 15 3.649 -2.547 5.323 1.00 0.00 C ATOM 242 O GLU A 15 4.306 -1.724 4.688 1.00 0.00 O ATOM 243 CB GLU A 15 4.671 -4.317 3.893 1.00 0.00 C ATOM 244 CG GLU A 15 4.686 -5.819 3.602 1.00 0.00 C ATOM 245 CD GLU A 15 5.147 -6.573 4.843 1.00 0.00 C ATOM 246 OE1 GLU A 15 4.312 -6.852 5.689 1.00 0.00 O ATOM 247 OE2 GLU A 15 6.330 -6.861 4.933 1.00 0.00 O ATOM 0 H GLU A 15 2.190 -3.810 3.223 1.00 0.00 H new ATOM 0 HA GLU A 15 3.556 -4.668 5.697 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.561 -3.757 2.964 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.618 -4.013 4.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.691 -6.153 3.309 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.352 -6.032 2.766 1.00 0.00 H new ATOM 254 N SER A 16 3.012 -2.246 6.453 1.00 0.00 N ATOM 255 CA SER A 16 3.065 -0.894 7.008 1.00 0.00 C ATOM 256 C SER A 16 4.507 -0.496 7.317 1.00 0.00 C ATOM 257 O SER A 16 4.865 0.680 7.266 1.00 0.00 O ATOM 258 CB SER A 16 2.235 -0.803 8.289 1.00 0.00 C ATOM 259 OG SER A 16 2.566 -1.890 9.142 1.00 0.00 O ATOM 0 H SER A 16 2.460 -2.910 6.996 1.00 0.00 H new ATOM 0 HA SER A 16 2.654 -0.213 6.263 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.429 0.143 8.795 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.172 -0.825 8.049 1.00 0.00 H new ATOM 0 HG SER A 16 2.037 -1.833 9.965 1.00 0.00 H new ATOM 265 N HIS A 17 5.335 -1.492 7.635 1.00 0.00 N ATOM 266 CA HIS A 17 6.742 -1.236 7.944 1.00 0.00 C ATOM 267 C HIS A 17 7.441 -0.523 6.782 1.00 0.00 C ATOM 268 O HIS A 17 8.467 0.131 6.968 1.00 0.00 O ATOM 269 CB HIS A 17 7.472 -2.550 8.229 1.00 0.00 C ATOM 270 CG HIS A 17 7.257 -2.944 9.664 1.00 0.00 C ATOM 271 ND1 HIS A 17 8.296 -3.373 10.476 1.00 0.00 N ATOM 272 CD2 HIS A 17 6.130 -2.978 10.447 1.00 0.00 C ATOM 273 CE1 HIS A 17 7.776 -3.646 11.687 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.461 -3.422 11.724 1.00 0.00 N ATOM 0 H HIS A 17 5.060 -2.473 7.685 1.00 0.00 H new ATOM 0 HA HIS A 17 6.774 -0.596 8.826 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.104 -3.334 7.567 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.537 -2.437 8.028 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.138 -2.702 10.122 1.00 0.00 H new ATOM 0 HE1 HIS A 17 8.353 -4.003 12.527 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.833 -3.549 12.518 1.00 0.00 H new ATOM 282 N VAL A 18 6.874 -0.658 5.581 1.00 0.00 N ATOM 283 CA VAL A 18 7.442 -0.026 4.394 1.00 0.00 C ATOM 284 C VAL A 18 7.560 1.483 4.592 1.00 0.00 C ATOM 285 O VAL A 18 6.684 2.122 5.173 1.00 0.00 O ATOM 286 CB VAL A 18 6.554 -0.308 3.171 1.00 0.00 C ATOM 287 CG1 VAL A 18 7.167 0.306 1.907 1.00 0.00 C ATOM 288 CG2 VAL A 18 6.430 -1.819 2.974 1.00 0.00 C ATOM 0 H VAL A 18 6.026 -1.197 5.408 1.00 0.00 H new ATOM 0 HA VAL A 18 8.436 -0.442 4.229 1.00 0.00 H new ATOM 0 HB VAL A 18 5.573 0.135 3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.524 0.096 1.052 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.260 1.384 2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.153 -0.125 1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.801 -2.023 2.107 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.419 -2.247 2.813 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.981 -2.266 3.861 1.00 0.00 H new ATOM 298 N ALA A 19 8.650 2.039 4.083 1.00 0.00 N ATOM 299 CA ALA A 19 8.883 3.468 4.181 1.00 0.00 C ATOM 300 C ALA A 19 9.276 4.017 2.816 1.00 0.00 C ATOM 301 O ALA A 19 10.002 3.380 2.057 1.00 0.00 O ATOM 302 CB ALA A 19 9.990 3.770 5.188 1.00 0.00 C ATOM 0 H ALA A 19 9.384 1.522 3.599 1.00 0.00 H new ATOM 0 HA ALA A 19 7.964 3.945 4.521 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.147 4.847 5.244 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.702 3.394 6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.913 3.285 4.870 1.00 0.00 H new ATOM 308 N ARG A 20 8.773 5.210 2.516 1.00 0.00 N ATOM 309 CA ARG A 20 9.040 5.882 1.233 1.00 0.00 C ATOM 310 C ARG A 20 10.499 5.738 0.784 1.00 0.00 C ATOM 311 O ARG A 20 10.793 5.732 -0.411 1.00 0.00 O ATOM 312 CB ARG A 20 8.708 7.364 1.345 1.00 0.00 C ATOM 313 CG ARG A 20 8.364 7.919 -0.039 1.00 0.00 C ATOM 314 CD ARG A 20 8.412 9.448 -0.003 1.00 0.00 C ATOM 315 NE ARG A 20 9.792 9.918 0.084 1.00 0.00 N ATOM 316 CZ ARG A 20 10.067 11.199 0.310 1.00 0.00 C ATOM 317 NH1 ARG A 20 9.530 11.812 1.330 1.00 0.00 N ATOM 318 NH2 ARG A 20 10.873 11.845 -0.487 1.00 0.00 N ATOM 0 H ARG A 20 8.172 5.742 3.145 1.00 0.00 H new ATOM 0 HA ARG A 20 8.409 5.398 0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.868 7.509 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.555 7.906 1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.068 7.540 -0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.372 7.583 -0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.940 9.853 -0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.843 9.815 0.851 1.00 0.00 H new ATOM 0 HE ARG A 20 10.557 9.253 -0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.899 11.308 1.954 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.741 12.795 1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.293 11.367 -1.284 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.083 12.828 -0.313 1.00 0.00 H new ATOM 332 N ALA A 21 11.406 5.629 1.750 1.00 0.00 N ATOM 333 CA ALA A 21 12.824 5.494 1.432 1.00 0.00 C ATOM 334 C ALA A 21 13.081 4.226 0.627 1.00 0.00 C ATOM 335 O ALA A 21 13.513 4.280 -0.524 1.00 0.00 O ATOM 336 CB ALA A 21 13.660 5.451 2.711 1.00 0.00 C ATOM 0 H ALA A 21 11.189 5.631 2.747 1.00 0.00 H new ATOM 0 HA ALA A 21 13.113 6.361 0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 21 14.714 5.350 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 21 13.511 6.372 3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.352 4.600 3.319 1.00 0.00 H new ATOM 342 N ASN A 22 12.818 3.084 1.247 1.00 0.00 N ATOM 343 CA ASN A 22 13.032 1.803 0.582 1.00 0.00 C ATOM 344 C ASN A 22 12.011 1.586 -0.548 1.00 0.00 C ATOM 345 O ASN A 22 12.199 0.723 -1.400 1.00 0.00 O ATOM 346 CB ASN A 22 12.988 0.650 1.624 1.00 0.00 C ATOM 347 CG ASN A 22 11.580 0.078 1.811 1.00 0.00 C ATOM 348 OD1 ASN A 22 11.412 -1.133 1.962 1.00 0.00 O ATOM 349 ND2 ASN A 22 10.559 0.877 1.812 1.00 0.00 N ATOM 0 H ASN A 22 12.460 3.016 2.200 1.00 0.00 H new ATOM 0 HA ASN A 22 14.020 1.809 0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.661 -0.147 1.307 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.357 1.017 2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.619 0.503 1.938 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.696 1.880 1.687 1.00 0.00 H new ATOM 356 N VAL A 23 10.935 2.377 -0.554 1.00 0.00 N ATOM 357 CA VAL A 23 9.920 2.234 -1.594 1.00 0.00 C ATOM 358 C VAL A 23 10.486 2.688 -2.934 1.00 0.00 C ATOM 359 O VAL A 23 11.108 3.745 -3.040 1.00 0.00 O ATOM 360 CB VAL A 23 8.673 3.055 -1.251 1.00 0.00 C ATOM 361 CG1 VAL A 23 7.573 2.785 -2.284 1.00 0.00 C ATOM 362 CG2 VAL A 23 8.166 2.659 0.146 1.00 0.00 C ATOM 0 H VAL A 23 10.748 3.107 0.134 1.00 0.00 H new ATOM 0 HA VAL A 23 9.635 1.184 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 23 8.928 4.115 -1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.688 3.371 -2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.928 3.066 -3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.319 1.725 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.279 3.243 0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.916 1.598 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.944 2.855 0.884 1.00 0.00 H new ATOM 372 N LYS A 24 10.273 1.864 -3.951 1.00 0.00 N ATOM 373 CA LYS A 24 10.775 2.168 -5.288 1.00 0.00 C ATOM 374 C LYS A 24 9.743 2.945 -6.093 1.00 0.00 C ATOM 375 O LYS A 24 10.043 3.995 -6.661 1.00 0.00 O ATOM 376 CB LYS A 24 11.117 0.877 -6.035 1.00 0.00 C ATOM 377 CG LYS A 24 11.927 1.212 -7.289 1.00 0.00 C ATOM 378 CD LYS A 24 12.701 -0.028 -7.742 1.00 0.00 C ATOM 379 CE LYS A 24 13.929 0.401 -8.547 1.00 0.00 C ATOM 380 NZ LYS A 24 13.559 0.538 -9.984 1.00 0.00 N ATOM 0 H LYS A 24 9.760 0.985 -3.879 1.00 0.00 H new ATOM 0 HA LYS A 24 11.672 2.776 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.687 0.210 -5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.203 0.350 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.263 1.550 -8.084 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.618 2.029 -7.081 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.008 -0.614 -6.876 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.060 -0.668 -8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.313 1.348 -8.168 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.726 -0.334 -8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.394 0.830 -10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.212 -0.375 -10.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.812 1.255 -10.083 1.00 0.00 H new ATOM 394 N HIS A 25 8.523 2.419 -6.146 1.00 0.00 N ATOM 395 CA HIS A 25 7.461 3.083 -6.901 1.00 0.00 C ATOM 396 C HIS A 25 6.091 2.757 -6.319 1.00 0.00 C ATOM 397 O HIS A 25 5.933 1.808 -5.552 1.00 0.00 O ATOM 398 CB HIS A 25 7.495 2.642 -8.365 1.00 0.00 C ATOM 399 CG HIS A 25 6.777 3.658 -9.212 1.00 0.00 C ATOM 400 ND1 HIS A 25 7.175 4.984 -9.272 1.00 0.00 N ATOM 401 CD2 HIS A 25 5.687 3.555 -10.040 1.00 0.00 C ATOM 402 CE1 HIS A 25 6.336 5.622 -10.109 1.00 0.00 C ATOM 403 NE2 HIS A 25 5.410 4.797 -10.606 1.00 0.00 N ATOM 0 H HIS A 25 8.246 1.552 -5.686 1.00 0.00 H new ATOM 0 HA HIS A 25 7.630 4.158 -6.835 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.527 2.537 -8.700 1.00 0.00 H new ATOM 0 HB3 HIS A 25 7.024 1.665 -8.473 1.00 0.00 H new ATOM 0 HD2 HIS A 25 5.129 2.649 -10.224 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.403 6.673 -10.350 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.661 5.027 -11.259 1.00 0.00 H new ATOM 411 N LEU A 26 5.097 3.559 -6.699 1.00 0.00 N ATOM 412 CA LEU A 26 3.737 3.350 -6.215 1.00 0.00 C ATOM 413 C LEU A 26 2.787 3.072 -7.370 1.00 0.00 C ATOM 414 O LEU A 26 2.864 3.697 -8.428 1.00 0.00 O ATOM 415 CB LEU A 26 3.217 4.578 -5.473 1.00 0.00 C ATOM 416 CG LEU A 26 3.926 4.737 -4.125 1.00 0.00 C ATOM 417 CD1 LEU A 26 3.376 5.974 -3.410 1.00 0.00 C ATOM 418 CD2 LEU A 26 3.670 3.507 -3.252 1.00 0.00 C ATOM 0 H LEU A 26 5.207 4.350 -7.333 1.00 0.00 H new ATOM 0 HA LEU A 26 3.774 2.495 -5.539 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.375 5.470 -6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.142 4.486 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 26 4.997 4.845 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.877 6.092 -2.449 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.554 6.858 -4.023 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.305 5.854 -3.248 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.178 3.628 -2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.599 3.397 -3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.051 2.618 -3.755 1.00 0.00 H new ATOM 430 N LYS A 27 1.876 2.140 -7.140 1.00 0.00 N ATOM 431 CA LYS A 27 0.882 1.786 -8.149 1.00 0.00 C ATOM 432 C LYS A 27 -0.450 1.473 -7.471 1.00 0.00 C ATOM 433 O LYS A 27 -0.490 1.102 -6.299 1.00 0.00 O ATOM 434 CB LYS A 27 1.346 0.575 -8.967 1.00 0.00 C ATOM 435 CG LYS A 27 0.455 0.413 -10.203 1.00 0.00 C ATOM 436 CD LYS A 27 0.624 1.624 -11.123 1.00 0.00 C ATOM 437 CE LYS A 27 0.045 1.302 -12.502 1.00 0.00 C ATOM 438 NZ LYS A 27 0.664 0.049 -13.021 1.00 0.00 N ATOM 0 H LYS A 27 1.801 1.615 -6.269 1.00 0.00 H new ATOM 0 HA LYS A 27 0.757 2.632 -8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.385 0.706 -9.270 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.304 -0.326 -8.356 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.719 -0.500 -10.736 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.588 0.316 -9.901 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.118 2.491 -10.698 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.679 1.883 -11.211 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.037 1.185 -12.436 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.235 2.126 -13.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.745 0.105 -14.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.610 -0.069 -12.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.069 -0.764 -12.764 1.00 0.00 H new ATOM 452 N ILE A 28 -1.544 1.641 -8.210 1.00 0.00 N ATOM 453 CA ILE A 28 -2.867 1.382 -7.658 1.00 0.00 C ATOM 454 C ILE A 28 -3.664 0.470 -8.586 1.00 0.00 C ATOM 455 O ILE A 28 -3.422 0.418 -9.791 1.00 0.00 O ATOM 456 CB ILE A 28 -3.630 2.696 -7.468 1.00 0.00 C ATOM 457 CG1 ILE A 28 -2.782 3.663 -6.638 1.00 0.00 C ATOM 458 CG2 ILE A 28 -4.946 2.423 -6.739 1.00 0.00 C ATOM 459 CD1 ILE A 28 -1.922 4.518 -7.571 1.00 0.00 C ATOM 0 H ILE A 28 -1.540 1.952 -9.181 1.00 0.00 H new ATOM 0 HA ILE A 28 -2.741 0.892 -6.693 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.839 3.137 -8.443 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.426 4.301 -6.033 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.147 3.107 -5.949 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.488 3.359 -6.604 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -5.552 1.734 -7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.737 1.981 -5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.318 5.207 -6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.268 3.872 -8.156 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.567 5.085 -8.242 1.00 0.00 H new ATOM 471 N LEU A 29 -4.624 -0.247 -8.006 1.00 0.00 N ATOM 472 CA LEU A 29 -5.460 -1.154 -8.784 1.00 0.00 C ATOM 473 C LEU A 29 -6.937 -0.833 -8.567 1.00 0.00 C ATOM 474 O LEU A 29 -7.449 -0.922 -7.451 1.00 0.00 O ATOM 475 CB LEU A 29 -5.203 -2.605 -8.377 1.00 0.00 C ATOM 476 CG LEU A 29 -3.935 -3.112 -9.067 1.00 0.00 C ATOM 477 CD1 LEU A 29 -3.245 -4.145 -8.173 1.00 0.00 C ATOM 478 CD2 LEU A 29 -4.307 -3.762 -10.401 1.00 0.00 C ATOM 0 H LEU A 29 -4.840 -0.218 -7.010 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.208 -1.023 -9.836 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.094 -2.676 -7.295 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.054 -3.228 -8.654 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.259 -2.276 -9.245 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.342 -4.506 -8.665 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.981 -3.684 -7.221 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.921 -4.982 -7.995 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.404 -4.124 -10.894 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.983 -4.598 -10.222 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.799 -3.028 -11.039 1.00 0.00 H new ATOM 490 N ASN A 30 -7.612 -0.456 -9.649 1.00 0.00 N ATOM 491 CA ASN A 30 -9.031 -0.119 -9.571 1.00 0.00 C ATOM 492 C ASN A 30 -9.882 -1.382 -9.665 1.00 0.00 C ATOM 493 O ASN A 30 -10.232 -1.833 -10.755 1.00 0.00 O ATOM 494 CB ASN A 30 -9.419 0.830 -10.706 1.00 0.00 C ATOM 495 CG ASN A 30 -10.695 1.577 -10.332 1.00 0.00 C ATOM 496 OD1 ASN A 30 -11.531 1.059 -9.592 1.00 0.00 O ATOM 497 ND2 ASN A 30 -10.896 2.777 -10.804 1.00 0.00 N ATOM 0 H ASN A 30 -7.205 -0.376 -10.581 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.210 0.370 -8.614 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.612 1.538 -10.894 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.571 0.268 -11.628 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.746 3.285 -10.560 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.203 3.206 -11.417 1.00 0.00 H new ATOM 504 N THR A 31 -10.210 -1.948 -8.507 1.00 0.00 N ATOM 505 CA THR A 31 -11.019 -3.163 -8.462 1.00 0.00 C ATOM 506 C THR A 31 -12.449 -2.830 -8.017 1.00 0.00 C ATOM 507 O THR A 31 -12.650 -1.937 -7.195 1.00 0.00 O ATOM 508 CB THR A 31 -10.412 -4.169 -7.481 1.00 0.00 C ATOM 509 OG1 THR A 31 -9.012 -3.942 -7.377 1.00 0.00 O ATOM 510 CG2 THR A 31 -10.661 -5.593 -7.979 1.00 0.00 C ATOM 0 H THR A 31 -9.931 -1.589 -7.594 1.00 0.00 H new ATOM 0 HA THR A 31 -11.039 -3.598 -9.461 1.00 0.00 H new ATOM 0 HB THR A 31 -10.877 -4.044 -6.503 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.528 -4.749 -7.652 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.227 -6.305 -7.277 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.734 -5.769 -8.057 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.200 -5.722 -8.958 1.00 0.00 H new ATOM 518 N PRO A 32 -13.463 -3.538 -8.547 1.00 0.00 N ATOM 519 CA PRO A 32 -14.871 -3.291 -8.178 1.00 0.00 C ATOM 520 C PRO A 32 -15.266 -3.996 -6.885 1.00 0.00 C ATOM 521 O PRO A 32 -15.857 -3.396 -5.988 1.00 0.00 O ATOM 522 CB PRO A 32 -15.635 -3.862 -9.365 1.00 0.00 C ATOM 523 CG PRO A 32 -14.731 -4.895 -10.022 1.00 0.00 C ATOM 524 CD PRO A 32 -13.302 -4.628 -9.541 1.00 0.00 C ATOM 0 HA PRO A 32 -15.073 -2.237 -7.988 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -16.569 -4.319 -9.038 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -15.896 -3.073 -10.071 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -15.044 -5.904 -9.754 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.790 -4.821 -11.108 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.858 -5.517 -9.092 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -12.652 -4.327 -10.363 1.00 0.00 H new ATOM 532 N ASN A 33 -14.924 -5.278 -6.800 1.00 0.00 N ATOM 533 CA ASN A 33 -15.235 -6.068 -5.613 1.00 0.00 C ATOM 534 C ASN A 33 -14.620 -5.435 -4.364 1.00 0.00 C ATOM 535 O ASN A 33 -15.128 -5.594 -3.255 1.00 0.00 O ATOM 536 CB ASN A 33 -14.698 -7.492 -5.763 1.00 0.00 C ATOM 537 CG ASN A 33 -15.460 -8.210 -6.872 1.00 0.00 C ATOM 538 OD1 ASN A 33 -15.682 -7.648 -7.945 1.00 0.00 O ATOM 539 ND2 ASN A 33 -15.876 -9.430 -6.677 1.00 0.00 N ATOM 0 H ASN A 33 -14.434 -5.790 -7.534 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.319 -6.095 -5.507 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -13.633 -7.468 -5.996 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -14.807 -8.034 -4.823 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -16.385 -9.919 -7.413 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -15.692 -9.896 -5.788 1.00 0.00 H new ATOM 546 N CYS A 34 -13.520 -4.709 -4.562 1.00 0.00 N ATOM 547 CA CYS A 34 -12.839 -4.049 -3.452 1.00 0.00 C ATOM 548 C CYS A 34 -12.724 -2.553 -3.723 1.00 0.00 C ATOM 549 O CYS A 34 -13.196 -2.054 -4.744 1.00 0.00 O ATOM 550 CB CYS A 34 -11.431 -4.621 -3.272 1.00 0.00 C ATOM 551 SG CYS A 34 -11.480 -6.043 -2.154 1.00 0.00 S ATOM 0 H CYS A 34 -13.085 -4.564 -5.473 1.00 0.00 H new ATOM 0 HA CYS A 34 -13.422 -4.220 -2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -11.025 -4.921 -4.238 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.767 -3.855 -2.871 1.00 0.00 H new ATOM 0 HG CYS A 34 -10.280 -6.523 -2.009 1.00 0.00 H new ATOM 556 N ALA A 35 -12.079 -1.848 -2.801 1.00 0.00 N ATOM 557 CA ALA A 35 -11.887 -0.411 -2.950 1.00 0.00 C ATOM 558 C ALA A 35 -10.566 -0.145 -3.670 1.00 0.00 C ATOM 559 O ALA A 35 -9.991 -1.046 -4.279 1.00 0.00 O ATOM 560 CB ALA A 35 -11.873 0.270 -1.578 1.00 0.00 C ATOM 0 H ALA A 35 -11.683 -2.244 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 35 -12.711 -0.003 -3.535 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -11.729 1.343 -1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.821 0.089 -1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -11.059 -0.137 -0.978 1.00 0.00 H new ATOM 566 N LEU A 36 -10.081 1.092 -3.591 1.00 0.00 N ATOM 567 CA LEU A 36 -8.819 1.435 -4.239 1.00 0.00 C ATOM 568 C LEU A 36 -7.654 0.957 -3.382 1.00 0.00 C ATOM 569 O LEU A 36 -7.272 1.603 -2.406 1.00 0.00 O ATOM 570 CB LEU A 36 -8.711 2.947 -4.445 1.00 0.00 C ATOM 571 CG LEU A 36 -9.322 3.321 -5.796 1.00 0.00 C ATOM 572 CD1 LEU A 36 -9.360 4.844 -5.936 1.00 0.00 C ATOM 573 CD2 LEU A 36 -8.472 2.728 -6.923 1.00 0.00 C ATOM 0 H LEU A 36 -10.533 1.860 -3.095 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.786 0.945 -5.212 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.228 3.472 -3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -7.667 3.256 -4.408 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.336 2.925 -5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.796 5.110 -6.899 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.965 5.268 -5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.347 5.240 -5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.908 2.995 -7.886 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.458 3.124 -6.861 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.444 1.643 -6.825 1.00 0.00 H new ATOM 585 N GLN A 37 -7.099 -0.191 -3.759 1.00 0.00 N ATOM 586 CA GLN A 37 -5.978 -0.768 -3.020 1.00 0.00 C ATOM 587 C GLN A 37 -4.659 -0.237 -3.568 1.00 0.00 C ATOM 588 O GLN A 37 -4.278 -0.538 -4.699 1.00 0.00 O ATOM 589 CB GLN A 37 -5.974 -2.299 -3.135 1.00 0.00 C ATOM 590 CG GLN A 37 -7.379 -2.853 -2.877 1.00 0.00 C ATOM 591 CD GLN A 37 -8.102 -3.042 -4.206 1.00 0.00 C ATOM 592 OE1 GLN A 37 -7.966 -2.223 -5.116 1.00 0.00 O ATOM 593 NE2 GLN A 37 -8.866 -4.084 -4.377 1.00 0.00 N ATOM 0 H GLN A 37 -7.403 -0.737 -4.565 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.091 -0.485 -1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.635 -2.595 -4.128 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.271 -2.723 -2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.315 -3.803 -2.347 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.940 -2.169 -2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.979 -4.763 -3.624 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.351 -4.221 -5.264 1.00 0.00 H new ATOM 602 N ILE A 38 -3.963 0.554 -2.756 1.00 0.00 N ATOM 603 CA ILE A 38 -2.684 1.107 -3.185 1.00 0.00 C ATOM 604 C ILE A 38 -1.581 0.075 -3.005 1.00 0.00 C ATOM 605 O ILE A 38 -1.299 -0.382 -1.893 1.00 0.00 O ATOM 606 CB ILE A 38 -2.320 2.367 -2.397 1.00 0.00 C ATOM 607 CG1 ILE A 38 -3.480 3.366 -2.458 1.00 0.00 C ATOM 608 CG2 ILE A 38 -1.069 3.002 -3.014 1.00 0.00 C ATOM 609 CD1 ILE A 38 -3.445 4.266 -1.222 1.00 0.00 C ATOM 0 H ILE A 38 -4.256 0.822 -1.816 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.781 1.373 -4.238 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.126 2.103 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.407 3.970 -3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.430 2.834 -2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.805 3.901 -2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.243 2.293 -2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.269 3.265 -4.053 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.270 4.977 -1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.539 3.655 -0.324 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.500 4.809 -1.194 1.00 0.00 H new ATOM 621 N VAL A 39 -0.946 -0.269 -4.113 1.00 0.00 N ATOM 622 CA VAL A 39 0.142 -1.234 -4.081 1.00 0.00 C ATOM 623 C VAL A 39 1.462 -0.499 -4.236 1.00 0.00 C ATOM 624 O VAL A 39 1.488 0.719 -4.419 1.00 0.00 O ATOM 625 CB VAL A 39 -0.008 -2.279 -5.192 1.00 0.00 C ATOM 626 CG1 VAL A 39 -1.294 -3.076 -4.970 1.00 0.00 C ATOM 627 CG2 VAL A 39 -0.073 -1.584 -6.551 1.00 0.00 C ATOM 0 H VAL A 39 -1.162 0.101 -5.039 1.00 0.00 H new ATOM 0 HA VAL A 39 0.116 -1.758 -3.126 1.00 0.00 H new ATOM 0 HB VAL A 39 0.850 -2.951 -5.171 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.402 -3.820 -5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.249 -3.577 -4.003 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.149 -2.400 -4.989 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.180 -2.331 -7.337 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.928 -0.909 -6.574 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.843 -1.015 -6.713 1.00 0.00 H new ATOM 637 N ALA A 40 2.556 -1.235 -4.138 1.00 0.00 N ATOM 638 CA ALA A 40 3.867 -0.619 -4.247 1.00 0.00 C ATOM 639 C ALA A 40 4.931 -1.644 -4.575 1.00 0.00 C ATOM 640 O ALA A 40 4.653 -2.831 -4.709 1.00 0.00 O ATOM 641 CB ALA A 40 4.239 0.038 -2.925 1.00 0.00 C ATOM 0 H ALA A 40 2.564 -2.244 -3.986 1.00 0.00 H new ATOM 0 HA ALA A 40 3.818 0.119 -5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.223 0.499 -3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.501 0.802 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.259 -0.715 -2.137 1.00 0.00 H new ATOM 647 N ARG A 41 6.158 -1.153 -4.680 1.00 0.00 N ATOM 648 CA ARG A 41 7.306 -2.006 -4.967 1.00 0.00 C ATOM 649 C ARG A 41 8.498 -1.530 -4.140 1.00 0.00 C ATOM 650 O ARG A 41 8.994 -0.416 -4.326 1.00 0.00 O ATOM 651 CB ARG A 41 7.646 -1.960 -6.456 1.00 0.00 C ATOM 652 CG ARG A 41 8.808 -2.915 -6.763 1.00 0.00 C ATOM 653 CD ARG A 41 8.272 -4.188 -7.423 1.00 0.00 C ATOM 654 NE ARG A 41 9.218 -4.689 -8.417 1.00 0.00 N ATOM 655 CZ ARG A 41 9.234 -4.202 -9.654 1.00 0.00 C ATOM 656 NH1 ARG A 41 8.274 -4.502 -10.486 1.00 0.00 N ATOM 657 NH2 ARG A 41 10.209 -3.423 -10.036 1.00 0.00 N ATOM 0 H ARG A 41 6.386 -0.165 -4.570 1.00 0.00 H new ATOM 0 HA ARG A 41 7.066 -3.036 -4.705 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.772 -2.238 -7.045 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.915 -0.944 -6.744 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.527 -2.428 -7.422 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.337 -3.166 -5.844 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.095 -4.951 -6.665 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.313 -3.982 -7.898 1.00 0.00 H new ATOM 0 HE ARG A 41 9.876 -5.424 -8.158 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.512 -5.110 -10.187 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.286 -4.128 -11.435 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.959 -3.188 -9.386 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.221 -3.049 -10.985 1.00 0.00 H new ATOM 671 N LEU A 42 8.923 -2.376 -3.198 1.00 0.00 N ATOM 672 CA LEU A 42 10.028 -2.030 -2.309 1.00 0.00 C ATOM 673 C LEU A 42 11.383 -2.227 -2.979 1.00 0.00 C ATOM 674 O LEU A 42 11.498 -2.868 -4.027 1.00 0.00 O ATOM 675 CB LEU A 42 9.987 -2.874 -1.025 1.00 0.00 C ATOM 676 CG LEU A 42 8.542 -3.088 -0.530 1.00 0.00 C ATOM 677 CD1 LEU A 42 8.579 -3.683 0.879 1.00 0.00 C ATOM 678 CD2 LEU A 42 7.780 -1.752 -0.487 1.00 0.00 C ATOM 0 H LEU A 42 8.520 -3.299 -3.034 1.00 0.00 H new ATOM 0 HA LEU A 42 9.907 -0.975 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.456 -3.841 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.569 -2.381 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 42 8.033 -3.764 -1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.561 -3.837 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.104 -4.638 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.099 -2.998 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.763 -1.924 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.287 -1.066 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.750 -1.318 -1.486 1.00 0.00 H new ATOM 690 N LYS A 43 12.402 -1.641 -2.347 1.00 0.00 N ATOM 691 CA LYS A 43 13.772 -1.699 -2.850 1.00 0.00 C ATOM 692 C LYS A 43 14.656 -2.571 -1.962 1.00 0.00 C ATOM 693 O LYS A 43 15.247 -3.550 -2.419 1.00 0.00 O ATOM 694 CB LYS A 43 14.356 -0.283 -2.879 1.00 0.00 C ATOM 695 CG LYS A 43 15.622 -0.252 -3.733 1.00 0.00 C ATOM 696 CD LYS A 43 16.815 -0.735 -2.906 1.00 0.00 C ATOM 697 CE LYS A 43 18.097 -0.089 -3.435 1.00 0.00 C ATOM 698 NZ LYS A 43 19.185 -0.246 -2.429 1.00 0.00 N ATOM 0 H LYS A 43 12.300 -1.117 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 43 13.747 -2.132 -3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.620 0.414 -3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 43 14.585 0.045 -1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 43 15.496 -0.886 -4.611 1.00 0.00 H new ATOM 0 HG3 LYS A 43 15.804 0.760 -4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 43 16.672 -0.478 -1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 43 16.893 -1.821 -2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 43 18.389 -0.553 -4.377 1.00 0.00 H new ATOM 0 HE3 LYS A 43 17.926 0.968 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 20.056 0.193 -2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 18.906 0.216 -1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 19.353 -1.257 -2.255 1.00 0.00 H new ATOM 712 N ASN A 44 14.754 -2.187 -0.686 1.00 0.00 N ATOM 713 CA ASN A 44 15.585 -2.911 0.292 1.00 0.00 C ATOM 714 C ASN A 44 15.425 -4.428 0.164 1.00 0.00 C ATOM 715 O ASN A 44 16.359 -5.190 0.413 1.00 0.00 O ATOM 716 CB ASN A 44 15.208 -2.496 1.716 1.00 0.00 C ATOM 717 CG ASN A 44 16.239 -3.044 2.696 1.00 0.00 C ATOM 718 OD1 ASN A 44 15.905 -3.830 3.583 1.00 0.00 O ATOM 719 ND2 ASN A 44 17.485 -2.673 2.589 1.00 0.00 N ATOM 0 H ASN A 44 14.268 -1.377 -0.301 1.00 0.00 H new ATOM 0 HA ASN A 44 16.623 -2.652 0.084 1.00 0.00 H new ATOM 0 HB2 ASN A 44 15.163 -1.409 1.789 1.00 0.00 H new ATOM 0 HB3 ASN A 44 14.217 -2.874 1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 44 18.182 -3.034 3.240 1.00 0.00 H new ATOM 0 HD22 ASN A 44 17.762 -2.022 1.854 1.00 0.00 H new ATOM 726 N ASN A 45 14.233 -4.846 -0.234 1.00 0.00 N ATOM 727 CA ASN A 45 13.949 -6.273 -0.405 1.00 0.00 C ATOM 728 C ASN A 45 13.704 -6.590 -1.876 1.00 0.00 C ATOM 729 O ASN A 45 14.042 -7.671 -2.360 1.00 0.00 O ATOM 730 CB ASN A 45 12.730 -6.707 0.421 1.00 0.00 C ATOM 731 CG ASN A 45 11.628 -5.651 0.363 1.00 0.00 C ATOM 732 OD1 ASN A 45 10.612 -5.844 -0.302 1.00 0.00 O ATOM 733 ND2 ASN A 45 11.765 -4.543 1.038 1.00 0.00 N ATOM 0 H ASN A 45 13.449 -4.228 -0.444 1.00 0.00 H new ATOM 0 HA ASN A 45 14.819 -6.826 -0.050 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.350 -7.656 0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.027 -6.871 1.457 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.029 -3.837 1.014 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.608 -4.383 1.590 1.00 0.00 H new ATOM 740 N ASN A 46 13.120 -5.625 -2.584 1.00 0.00 N ATOM 741 CA ASN A 46 12.829 -5.776 -4.016 1.00 0.00 C ATOM 742 C ASN A 46 11.637 -6.698 -4.236 1.00 0.00 C ATOM 743 O ASN A 46 11.783 -7.913 -4.361 1.00 0.00 O ATOM 744 CB ASN A 46 14.039 -6.334 -4.780 1.00 0.00 C ATOM 745 CG ASN A 46 14.008 -5.832 -6.218 1.00 0.00 C ATOM 746 OD1 ASN A 46 13.022 -6.024 -6.929 1.00 0.00 O ATOM 747 ND2 ASN A 46 15.042 -5.195 -6.696 1.00 0.00 N ATOM 0 H ASN A 46 12.837 -4.727 -2.192 1.00 0.00 H new ATOM 0 HA ASN A 46 12.596 -4.782 -4.398 1.00 0.00 H new ATOM 0 HB2 ASN A 46 14.964 -6.022 -4.295 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.022 -7.424 -4.764 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.032 -4.857 -7.658 1.00 0.00 H new ATOM 0 HD22 ASN A 46 15.860 -5.035 -6.107 1.00 0.00 H new ATOM 754 N ARG A 47 10.450 -6.096 -4.290 1.00 0.00 N ATOM 755 CA ARG A 47 9.215 -6.858 -4.508 1.00 0.00 C ATOM 756 C ARG A 47 8.004 -5.941 -4.384 1.00 0.00 C ATOM 757 O ARG A 47 8.105 -4.824 -3.876 1.00 0.00 O ATOM 758 CB ARG A 47 9.074 -8.011 -3.502 1.00 0.00 C ATOM 759 CG ARG A 47 9.397 -7.516 -2.091 1.00 0.00 C ATOM 760 CD ARG A 47 9.159 -8.645 -1.086 1.00 0.00 C ATOM 761 NE ARG A 47 7.794 -9.151 -1.194 1.00 0.00 N ATOM 762 CZ ARG A 47 7.408 -10.230 -0.519 1.00 0.00 C ATOM 763 NH1 ARG A 47 7.068 -10.126 0.737 1.00 0.00 N ATOM 764 NH2 ARG A 47 7.370 -11.393 -1.111 1.00 0.00 N ATOM 0 H ARG A 47 10.314 -5.090 -4.187 1.00 0.00 H new ATOM 0 HA ARG A 47 9.266 -7.279 -5.512 1.00 0.00 H new ATOM 0 HB2 ARG A 47 8.060 -8.410 -3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.746 -8.826 -3.773 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.433 -7.182 -2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.773 -6.657 -1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.867 -9.454 -1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.339 -8.282 -0.074 1.00 0.00 H new ATOM 0 HE ARG A 47 7.126 -8.670 -1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.098 -9.218 1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.772 -10.953 1.255 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.637 -11.475 -2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.074 -12.220 -0.592 1.00 0.00 H new ATOM 778 N GLN A 48 6.859 -6.419 -4.863 1.00 0.00 N ATOM 779 CA GLN A 48 5.637 -5.623 -4.812 1.00 0.00 C ATOM 780 C GLN A 48 4.867 -5.881 -3.518 1.00 0.00 C ATOM 781 O GLN A 48 4.715 -7.027 -3.094 1.00 0.00 O ATOM 782 CB GLN A 48 4.732 -5.954 -6.002 1.00 0.00 C ATOM 783 CG GLN A 48 3.569 -4.961 -6.057 1.00 0.00 C ATOM 784 CD GLN A 48 2.370 -5.618 -6.731 1.00 0.00 C ATOM 785 OE1 GLN A 48 2.312 -5.707 -7.958 1.00 0.00 O ATOM 786 NE2 GLN A 48 1.400 -6.087 -5.995 1.00 0.00 N ATOM 0 H GLN A 48 6.752 -7.341 -5.286 1.00 0.00 H new ATOM 0 HA GLN A 48 5.928 -4.573 -4.851 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.304 -5.911 -6.929 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.351 -6.971 -5.909 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.303 -4.640 -5.050 1.00 0.00 H new ATOM 0 HG3 GLN A 48 3.865 -4.068 -6.608 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.449 -6.013 -4.979 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.593 -6.528 -6.436 1.00 0.00 H new ATOM 795 N VAL A 49 4.378 -4.806 -2.895 1.00 0.00 N ATOM 796 CA VAL A 49 3.620 -4.956 -1.647 1.00 0.00 C ATOM 797 C VAL A 49 2.514 -3.915 -1.541 1.00 0.00 C ATOM 798 O VAL A 49 2.580 -2.852 -2.150 1.00 0.00 O ATOM 799 CB VAL A 49 4.529 -4.796 -0.426 1.00 0.00 C ATOM 800 CG1 VAL A 49 5.456 -6.003 -0.306 1.00 0.00 C ATOM 801 CG2 VAL A 49 5.361 -3.520 -0.574 1.00 0.00 C ATOM 0 H VAL A 49 4.488 -3.846 -3.222 1.00 0.00 H new ATOM 0 HA VAL A 49 3.189 -5.957 -1.666 1.00 0.00 H new ATOM 0 HB VAL A 49 3.916 -4.728 0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.100 -5.882 0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.861 -6.909 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.070 -6.081 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 49 6.009 -3.405 0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.971 -3.586 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.697 -2.659 -0.648 1.00 0.00 H new ATOM 811 N CYS A 50 1.508 -4.226 -0.727 1.00 0.00 N ATOM 812 CA CYS A 50 0.403 -3.301 -0.511 1.00 0.00 C ATOM 813 C CYS A 50 0.735 -2.420 0.685 1.00 0.00 C ATOM 814 O CYS A 50 0.915 -2.917 1.796 1.00 0.00 O ATOM 815 CB CYS A 50 -0.893 -4.065 -0.226 1.00 0.00 C ATOM 816 SG CYS A 50 -1.350 -5.049 -1.677 1.00 0.00 S ATOM 0 H CYS A 50 1.437 -5.103 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 50 0.261 -2.697 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.761 -4.714 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.693 -3.366 0.019 1.00 0.00 H new ATOM 821 N ILE A 51 0.836 -1.113 0.456 1.00 0.00 N ATOM 822 CA ILE A 51 1.173 -0.210 1.555 1.00 0.00 C ATOM 823 C ILE A 51 -0.070 0.178 2.328 1.00 0.00 C ATOM 824 O ILE A 51 -1.185 0.145 1.807 1.00 0.00 O ATOM 825 CB ILE A 51 1.874 1.061 1.070 1.00 0.00 C ATOM 826 CG1 ILE A 51 2.928 0.713 0.017 1.00 0.00 C ATOM 827 CG2 ILE A 51 2.566 1.720 2.264 1.00 0.00 C ATOM 828 CD1 ILE A 51 3.563 1.998 -0.514 1.00 0.00 C ATOM 0 H ILE A 51 0.695 -0.665 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 51 1.861 -0.754 2.202 1.00 0.00 H new ATOM 0 HB ILE A 51 1.139 1.735 0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.693 0.070 0.452 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.470 0.156 -0.801 1.00 0.00 H new ATOM 0 HG21 ILE A 51 3.071 2.628 1.936 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.824 1.971 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.297 1.031 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 51 4.314 1.750 -1.264 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.793 2.625 -0.964 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.035 2.537 0.307 1.00 0.00 H new ATOM 840 N ASP A 52 0.137 0.534 3.589 1.00 0.00 N ATOM 841 CA ASP A 52 -0.968 0.912 4.453 1.00 0.00 C ATOM 842 C ASP A 52 -1.415 2.345 4.148 1.00 0.00 C ATOM 843 O ASP A 52 -0.584 3.209 3.871 1.00 0.00 O ATOM 844 CB ASP A 52 -0.539 0.821 5.923 1.00 0.00 C ATOM 845 CG ASP A 52 -1.702 0.311 6.769 1.00 0.00 C ATOM 846 OD1 ASP A 52 -2.050 -0.848 6.623 1.00 0.00 O ATOM 847 OD2 ASP A 52 -2.227 1.089 7.550 1.00 0.00 O ATOM 0 H ASP A 52 1.055 0.568 4.032 1.00 0.00 H new ATOM 0 HA ASP A 52 -1.798 0.229 4.271 1.00 0.00 H new ATOM 0 HB2 ASP A 52 0.316 0.152 6.021 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.220 1.800 6.280 1.00 0.00 H new ATOM 852 N PRO A 53 -2.729 2.623 4.195 1.00 0.00 N ATOM 853 CA PRO A 53 -3.253 3.977 3.918 1.00 0.00 C ATOM 854 C PRO A 53 -3.020 4.941 5.078 1.00 0.00 C ATOM 855 O PRO A 53 -3.060 6.160 4.908 1.00 0.00 O ATOM 856 CB PRO A 53 -4.742 3.732 3.704 1.00 0.00 C ATOM 857 CG PRO A 53 -5.084 2.439 4.421 1.00 0.00 C ATOM 858 CD PRO A 53 -3.788 1.634 4.531 1.00 0.00 C ATOM 0 HA PRO A 53 -2.758 4.446 3.068 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.330 4.560 4.100 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.972 3.657 2.641 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.497 2.643 5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -5.840 1.880 3.869 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.653 1.228 5.533 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.781 0.790 3.841 1.00 0.00 H new ATOM 866 N LYS A 54 -2.769 4.383 6.262 1.00 0.00 N ATOM 867 CA LYS A 54 -2.527 5.206 7.440 1.00 0.00 C ATOM 868 C LYS A 54 -1.027 5.424 7.670 1.00 0.00 C ATOM 869 O LYS A 54 -0.629 5.959 8.705 1.00 0.00 O ATOM 870 CB LYS A 54 -3.126 4.546 8.683 1.00 0.00 C ATOM 871 CG LYS A 54 -3.467 5.619 9.718 1.00 0.00 C ATOM 872 CD LYS A 54 -3.384 5.018 11.123 1.00 0.00 C ATOM 873 CE LYS A 54 -2.892 6.083 12.105 1.00 0.00 C ATOM 874 NZ LYS A 54 -1.406 6.023 12.197 1.00 0.00 N ATOM 0 H LYS A 54 -2.729 3.377 6.427 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.002 6.171 7.266 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.022 3.987 8.414 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.419 3.831 9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.777 6.458 9.629 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.468 6.009 9.536 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.362 4.649 11.431 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.706 4.165 11.126 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.207 7.072 11.773 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.335 5.920 13.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.070 6.746 12.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.117 5.082 12.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.993 6.199 11.259 1.00 0.00 H new ATOM 888 N LEU A 55 -0.190 5.015 6.706 1.00 0.00 N ATOM 889 CA LEU A 55 1.253 5.195 6.857 1.00 0.00 C ATOM 890 C LEU A 55 1.588 6.672 6.968 1.00 0.00 C ATOM 891 O LEU A 55 0.903 7.525 6.414 1.00 0.00 O ATOM 892 CB LEU A 55 2.023 4.580 5.681 1.00 0.00 C ATOM 893 CG LEU A 55 2.656 3.242 6.103 1.00 0.00 C ATOM 894 CD1 LEU A 55 3.470 2.674 4.940 1.00 0.00 C ATOM 895 CD2 LEU A 55 3.581 3.446 7.316 1.00 0.00 C ATOM 0 H LEU A 55 -0.481 4.569 5.836 1.00 0.00 H new ATOM 0 HA LEU A 55 1.556 4.681 7.769 1.00 0.00 H new ATOM 0 HB2 LEU A 55 1.350 4.423 4.838 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.799 5.268 5.345 1.00 0.00 H new ATOM 0 HG LEU A 55 1.861 2.548 6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.919 1.726 5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 55 2.816 2.512 4.083 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.257 3.378 4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.021 2.491 7.603 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.374 4.147 7.055 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.004 3.845 8.151 1.00 0.00 H new ATOM 907 N LYS A 56 2.639 6.957 7.713 1.00 0.00 N ATOM 908 CA LYS A 56 3.049 8.334 7.933 1.00 0.00 C ATOM 909 C LYS A 56 3.472 9.013 6.643 1.00 0.00 C ATOM 910 O LYS A 56 2.968 10.083 6.300 1.00 0.00 O ATOM 911 CB LYS A 56 4.204 8.397 8.939 1.00 0.00 C ATOM 912 CG LYS A 56 3.647 8.544 10.362 1.00 0.00 C ATOM 913 CD LYS A 56 3.885 9.969 10.870 1.00 0.00 C ATOM 914 CE LYS A 56 3.070 10.955 10.031 1.00 0.00 C ATOM 915 NZ LYS A 56 1.714 11.112 10.627 1.00 0.00 N ATOM 0 H LYS A 56 3.223 6.259 8.174 1.00 0.00 H new ATOM 0 HA LYS A 56 2.183 8.864 8.331 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.810 7.494 8.867 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.856 9.238 8.705 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.580 8.319 10.369 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.129 7.827 11.026 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.598 10.045 11.919 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.945 10.215 10.811 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.575 11.920 9.992 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.989 10.596 9.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.233 11.922 10.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.159 10.248 10.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.801 11.275 11.650 1.00 0.00 H new ATOM 929 N TRP A 57 4.415 8.403 5.943 1.00 0.00 N ATOM 930 CA TRP A 57 4.900 8.994 4.707 1.00 0.00 C ATOM 931 C TRP A 57 3.847 8.934 3.608 1.00 0.00 C ATOM 932 O TRP A 57 3.863 9.750 2.683 1.00 0.00 O ATOM 933 CB TRP A 57 6.197 8.324 4.242 1.00 0.00 C ATOM 934 CG TRP A 57 5.979 6.892 3.853 1.00 0.00 C ATOM 935 CD1 TRP A 57 6.013 5.827 4.693 1.00 0.00 C ATOM 936 CD2 TRP A 57 5.717 6.357 2.529 1.00 0.00 C ATOM 937 NE1 TRP A 57 5.824 4.673 3.951 1.00 0.00 N ATOM 938 CE2 TRP A 57 5.629 4.952 2.615 1.00 0.00 C ATOM 939 CE3 TRP A 57 5.556 6.955 1.270 1.00 0.00 C ATOM 940 CZ2 TRP A 57 5.395 4.166 1.491 1.00 0.00 C ATOM 941 CZ3 TRP A 57 5.313 6.168 0.134 1.00 0.00 C ATOM 942 CH2 TRP A 57 5.235 4.774 0.246 1.00 0.00 C ATOM 0 H TRP A 57 4.852 7.518 6.202 1.00 0.00 H new ATOM 0 HA TRP A 57 5.112 10.043 4.914 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.605 8.873 3.393 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.938 8.375 5.040 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.162 5.872 5.762 1.00 0.00 H new ATOM 0 HE1 TRP A 57 5.829 3.732 4.345 1.00 0.00 H new ATOM 0 HE3 TRP A 57 5.620 8.029 1.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.338 3.091 1.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 5.186 6.639 -0.830 1.00 0.00 H new ATOM 0 HH2 TRP A 57 5.051 4.171 -0.631 1.00 0.00 H new ATOM 953 N ILE A 58 2.926 7.976 3.707 1.00 0.00 N ATOM 954 CA ILE A 58 1.893 7.874 2.694 1.00 0.00 C ATOM 955 C ILE A 58 0.848 8.980 2.883 1.00 0.00 C ATOM 956 O ILE A 58 0.120 9.296 1.948 1.00 0.00 O ATOM 957 CB ILE A 58 1.263 6.460 2.653 1.00 0.00 C ATOM 958 CG1 ILE A 58 2.248 5.560 1.862 1.00 0.00 C ATOM 959 CG2 ILE A 58 -0.130 6.486 1.966 1.00 0.00 C ATOM 960 CD1 ILE A 58 1.550 4.335 1.247 1.00 0.00 C ATOM 0 H ILE A 58 2.878 7.284 4.454 1.00 0.00 H new ATOM 0 HA ILE A 58 2.355 8.023 1.718 1.00 0.00 H new ATOM 0 HB ILE A 58 1.105 6.079 3.662 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.716 6.145 1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.046 5.226 2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -0.548 5.479 1.952 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.796 7.148 2.520 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.025 6.849 0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.280 3.735 0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.105 3.734 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.770 4.667 0.562 1.00 0.00 H new ATOM 972 N GLN A 59 0.780 9.587 4.074 1.00 0.00 N ATOM 973 CA GLN A 59 -0.182 10.671 4.278 1.00 0.00 C ATOM 974 C GLN A 59 0.169 11.823 3.357 1.00 0.00 C ATOM 975 O GLN A 59 -0.691 12.424 2.716 1.00 0.00 O ATOM 976 CB GLN A 59 -0.160 11.181 5.724 1.00 0.00 C ATOM 977 CG GLN A 59 -0.257 9.997 6.681 1.00 0.00 C ATOM 978 CD GLN A 59 -1.333 10.259 7.732 1.00 0.00 C ATOM 979 OE1 GLN A 59 -2.439 9.727 7.643 1.00 0.00 O ATOM 980 NE2 GLN A 59 -1.072 11.055 8.731 1.00 0.00 N ATOM 0 H GLN A 59 1.357 9.356 4.883 1.00 0.00 H new ATOM 0 HA GLN A 59 -1.178 10.283 4.062 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.758 11.739 5.910 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -0.990 11.867 5.892 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -0.493 9.089 6.126 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.705 9.832 7.167 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.155 11.496 8.805 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -1.784 11.236 9.438 1.00 0.00 H new ATOM 989 N GLU A 60 1.462 12.100 3.294 1.00 0.00 N ATOM 990 CA GLU A 60 1.959 13.169 2.434 1.00 0.00 C ATOM 991 C GLU A 60 1.731 12.801 0.972 1.00 0.00 C ATOM 992 O GLU A 60 1.401 13.648 0.142 1.00 0.00 O ATOM 993 CB GLU A 60 3.455 13.398 2.667 1.00 0.00 C ATOM 994 CG GLU A 60 3.650 14.298 3.889 1.00 0.00 C ATOM 995 CD GLU A 60 3.192 15.714 3.556 1.00 0.00 C ATOM 996 OE1 GLU A 60 3.815 16.334 2.709 1.00 0.00 O ATOM 997 OE2 GLU A 60 2.225 16.159 4.152 1.00 0.00 O ATOM 0 H GLU A 60 2.182 11.606 3.821 1.00 0.00 H new ATOM 0 HA GLU A 60 1.418 14.084 2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.960 12.444 2.820 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.904 13.859 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.082 13.910 4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.699 14.304 4.186 1.00 0.00 H new ATOM 1004 N TYR A 61 1.900 11.515 0.672 1.00 0.00 N ATOM 1005 CA TYR A 61 1.702 11.017 -0.686 1.00 0.00 C ATOM 1006 C TYR A 61 0.221 11.127 -1.060 1.00 0.00 C ATOM 1007 O TYR A 61 -0.142 11.748 -2.059 1.00 0.00 O ATOM 1008 CB TYR A 61 2.190 9.547 -0.772 1.00 0.00 C ATOM 1009 CG TYR A 61 1.529 8.785 -1.907 1.00 0.00 C ATOM 1010 CD1 TYR A 61 1.436 9.353 -3.182 1.00 0.00 C ATOM 1011 CD2 TYR A 61 1.000 7.515 -1.665 1.00 0.00 C ATOM 1012 CE1 TYR A 61 0.811 8.646 -4.216 1.00 0.00 C ATOM 1013 CE2 TYR A 61 0.377 6.807 -2.694 1.00 0.00 C ATOM 1014 CZ TYR A 61 0.280 7.372 -3.972 1.00 0.00 C ATOM 1015 OH TYR A 61 -0.336 6.674 -4.991 1.00 0.00 O ATOM 0 H TYR A 61 2.173 10.802 1.348 1.00 0.00 H new ATOM 0 HA TYR A 61 2.280 11.615 -1.391 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.271 9.533 -0.909 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.982 9.042 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.846 10.335 -3.368 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.073 7.080 -0.679 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.738 9.082 -5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -0.030 5.825 -2.505 1.00 0.00 H new ATOM 0 HH TYR A 61 -0.647 5.808 -4.653 1.00 0.00 H new ATOM 1025 N LEU A 62 -0.621 10.511 -0.241 1.00 0.00 N ATOM 1026 CA LEU A 62 -2.057 10.528 -0.475 1.00 0.00 C ATOM 1027 C LEU A 62 -2.582 11.962 -0.476 1.00 0.00 C ATOM 1028 O LEU A 62 -3.578 12.275 -1.128 1.00 0.00 O ATOM 1029 CB LEU A 62 -2.764 9.724 0.617 1.00 0.00 C ATOM 1030 CG LEU A 62 -3.897 8.897 0.003 1.00 0.00 C ATOM 1031 CD1 LEU A 62 -3.310 7.698 -0.743 1.00 0.00 C ATOM 1032 CD2 LEU A 62 -4.825 8.401 1.115 1.00 0.00 C ATOM 0 H LEU A 62 -0.334 9.994 0.590 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.258 10.081 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.052 9.067 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.163 10.397 1.376 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.461 9.516 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.117 7.110 -1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.649 8.050 -1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.745 7.078 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.632 7.812 0.680 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -4.260 7.782 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.245 9.255 1.646 1.00 0.00 H new ATOM 1044 N GLU A 63 -1.890 12.832 0.258 1.00 0.00 N ATOM 1045 CA GLU A 63 -2.286 14.236 0.329 1.00 0.00 C ATOM 1046 C GLU A 63 -1.888 14.961 -0.954 1.00 0.00 C ATOM 1047 O GLU A 63 -2.552 15.905 -1.383 1.00 0.00 O ATOM 1048 CB GLU A 63 -1.617 14.924 1.522 1.00 0.00 C ATOM 1049 CG GLU A 63 -2.198 16.330 1.693 1.00 0.00 C ATOM 1050 CD GLU A 63 -3.501 16.249 2.482 1.00 0.00 C ATOM 1051 OE1 GLU A 63 -3.437 15.952 3.664 1.00 0.00 O ATOM 1052 OE2 GLU A 63 -4.543 16.485 1.892 1.00 0.00 O ATOM 0 H GLU A 63 -1.063 12.593 0.805 1.00 0.00 H new ATOM 0 HA GLU A 63 -3.368 14.277 0.452 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.777 14.340 2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -0.540 14.981 1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.485 16.969 2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.378 16.782 0.718 1.00 0.00 H new ATOM 1059 N LYS A 64 -0.795 14.505 -1.564 1.00 0.00 N ATOM 1060 CA LYS A 64 -0.313 15.110 -2.802 1.00 0.00 C ATOM 1061 C LYS A 64 -1.129 14.605 -3.987 1.00 0.00 C ATOM 1062 O LYS A 64 -1.400 15.342 -4.934 1.00 0.00 O ATOM 1063 CB LYS A 64 1.162 14.765 -3.026 1.00 0.00 C ATOM 1064 CG LYS A 64 1.699 15.544 -4.229 1.00 0.00 C ATOM 1065 CD LYS A 64 2.694 14.674 -5.001 1.00 0.00 C ATOM 1066 CE LYS A 64 3.766 15.564 -5.634 1.00 0.00 C ATOM 1067 NZ LYS A 64 4.718 14.719 -6.409 1.00 0.00 N ATOM 0 H LYS A 64 -0.232 13.726 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.422 16.191 -2.718 1.00 0.00 H new ATOM 0 HB2 LYS A 64 1.741 15.008 -2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.273 13.694 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.877 15.839 -4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.185 16.460 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.157 13.950 -4.331 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.175 14.107 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.302 16.302 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.300 16.116 -4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.447 15.323 -6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.170 14.032 -5.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.203 14.212 -7.157 1.00 0.00 H new ATOM 1081 N ALA A 65 -1.519 13.334 -3.919 1.00 0.00 N ATOM 1082 CA ALA A 65 -2.308 12.732 -4.989 1.00 0.00 C ATOM 1083 C ALA A 65 -3.790 12.720 -4.625 1.00 0.00 C ATOM 1084 O ALA A 65 -4.546 11.858 -5.073 1.00 0.00 O ATOM 1085 CB ALA A 65 -1.849 11.295 -5.247 1.00 0.00 C ATOM 0 H ALA A 65 -1.304 12.708 -3.143 1.00 0.00 H new ATOM 0 HA ALA A 65 -2.162 13.330 -5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -2.447 10.860 -6.048 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -0.799 11.295 -5.538 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.974 10.705 -4.339 1.00 0.00 H new