USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot 152:sc= -0.295 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -5.34! C(o=-4.1!,f=-9.9!) USER MOD Set 1.3: A 51 CYS SG : rot -34:sc= 1.39 USER MOD Set 1.4: A 53 THR OG1 : rot 113:sc= 1.38 USER MOD Set 1.5: A 64 HIS : no HE2:sc= -1.17 X(o=-4.1,f=-4.5) USER MOD Set 1.6: A 69 HIS : no HD1:sc= -0.0215 X(o=-4.1,f=-4.1) USER MOD Set 2.1: A 45 LYS NZ :NH3+ -132:sc= -0.219 (180deg=0) USER MOD Set 2.2: A 47 HIS : no HE2:sc= -6.72! C(o=-6.9!,f=-11!) USER MOD Set 3.1: A 18 CYS SG : rot 174:sc= -2.18 USER MOD Set 3.2: A 21 CYS SG : rot -53:sc= -1.75! USER MOD Set 3.3: A 34 HIS : no HD1:sc= -0.811 K(o=-9.5,f=-14!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -4.79 K(o=-9.5,f=-8.4!) USER MOD Set 4.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 28 SER OG : rot 69:sc= 0.24! USER MOD Set 4.3: A 32 LYS NZ :NH3+ -103:sc= 0.0366 (180deg=-0.59) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -2.75! K(o=-2.7!,f=-1.3) USER MOD Single : A 26 THR OG1 : rot -11:sc= 0.377! USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0.056) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 159:sc= -0.668 (180deg=-2.1!) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -1.04 K(o=-1,f=-0.0082) USER MOD Single : A 58 LYS NZ :NH3+ 132:sc= -0.91 (180deg=-4.02!) USER MOD Single : A 59 SER OG : rot 180:sc= -0.718 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.477 K(o=-0.48,f=-1.9) USER MOD Single : A 70 SER OG : rot 38:sc= 1.05 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.545 -4.766 -7.659 1.00 0.00 N ATOM 155 CA LYS A 14 -9.298 -4.258 -7.098 1.00 0.00 C ATOM 156 C LYS A 14 -9.225 -4.530 -5.599 1.00 0.00 C ATOM 157 O LYS A 14 -9.883 -3.872 -4.792 1.00 0.00 O ATOM 158 CB LYS A 14 -9.171 -2.756 -7.363 1.00 0.00 C ATOM 159 CG LYS A 14 -9.384 -2.374 -8.817 1.00 0.00 C ATOM 160 CD LYS A 14 -9.373 -0.867 -9.005 1.00 0.00 C ATOM 161 CE LYS A 14 -9.204 -0.489 -10.469 1.00 0.00 C ATOM 162 NZ LYS A 14 -10.487 -0.586 -11.218 1.00 0.00 N ATOM 0 HA LYS A 14 -8.471 -4.777 -7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.896 -2.224 -6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.181 -2.423 -7.050 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.603 -2.824 -9.430 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.335 -2.778 -9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.303 -0.445 -8.624 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.563 -0.432 -8.420 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.818 0.528 -10.539 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.464 -1.143 -10.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.330 -0.321 -12.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.843 -1.562 -11.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.186 0.057 -10.794 1.00 0.00 H new ATOM 176 N PRO A 15 -8.405 -5.519 -5.215 1.00 0.00 N ATOM 177 CA PRO A 15 -8.225 -5.898 -3.811 1.00 0.00 C ATOM 178 C PRO A 15 -7.475 -4.836 -3.015 1.00 0.00 C ATOM 179 O PRO A 15 -7.223 -5.002 -1.822 1.00 0.00 O ATOM 180 CB PRO A 15 -7.402 -7.186 -3.893 1.00 0.00 C ATOM 181 CG PRO A 15 -6.675 -7.088 -5.190 1.00 0.00 C ATOM 182 CD PRO A 15 -7.591 -6.345 -6.123 1.00 0.00 C ATOM 0 HA PRO A 15 -9.178 -6.018 -3.296 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.709 -7.267 -3.056 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -8.042 -8.068 -3.863 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.729 -6.560 -5.068 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.439 -8.078 -5.581 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.033 -5.733 -6.831 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.208 -7.027 -6.708 1.00 0.00 H new ATOM 190 N TYR A 16 -7.120 -3.744 -3.683 1.00 0.00 N ATOM 191 CA TYR A 16 -6.396 -2.655 -3.039 1.00 0.00 C ATOM 192 C TYR A 16 -7.072 -1.314 -3.313 1.00 0.00 C ATOM 193 O TYR A 16 -7.817 -1.170 -4.281 1.00 0.00 O ATOM 194 CB TYR A 16 -4.947 -2.618 -3.528 1.00 0.00 C ATOM 195 CG TYR A 16 -4.084 -3.713 -2.945 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.495 -3.570 -1.694 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.855 -4.892 -3.645 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.704 -4.568 -1.158 1.00 0.00 C ATOM 199 CE2 TYR A 16 -3.067 -5.895 -3.116 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.494 -5.729 -1.872 1.00 0.00 C ATOM 201 OH TYR A 16 -1.707 -6.726 -1.343 1.00 0.00 O ATOM 0 H TYR A 16 -7.322 -3.590 -4.671 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.405 -2.833 -1.964 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.937 -2.699 -4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.512 -1.651 -3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.659 -2.663 -1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.301 -5.026 -4.619 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.253 -4.440 -0.185 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.900 -6.805 -3.673 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.662 -7.476 -1.972 1.00 0.00 H new ATOM 211 N GLU A 17 -6.803 -0.337 -2.452 1.00 0.00 N ATOM 212 CA GLU A 17 -7.385 0.992 -2.601 1.00 0.00 C ATOM 213 C GLU A 17 -6.716 1.987 -1.657 1.00 0.00 C ATOM 214 O GLU A 17 -6.328 1.638 -0.542 1.00 0.00 O ATOM 215 CB GLU A 17 -8.890 0.947 -2.330 1.00 0.00 C ATOM 216 CG GLU A 17 -9.552 2.315 -2.346 1.00 0.00 C ATOM 217 CD GLU A 17 -10.887 2.325 -1.626 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.893 1.908 -2.237 1.00 0.00 O ATOM 219 OE2 GLU A 17 -10.925 2.750 -0.453 1.00 0.00 O ATOM 0 H GLU A 17 -6.187 -0.441 -1.646 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.218 1.322 -3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.367 0.313 -3.078 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.062 0.480 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.887 3.042 -1.880 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.698 2.632 -3.379 1.00 0.00 H new ATOM 226 N CYS A 18 -6.585 3.229 -2.112 1.00 0.00 N ATOM 227 CA CYS A 18 -5.963 4.276 -1.311 1.00 0.00 C ATOM 228 C CYS A 18 -6.867 4.681 -0.150 1.00 0.00 C ATOM 229 O CYS A 18 -8.058 4.934 -0.335 1.00 0.00 O ATOM 230 CB CYS A 18 -5.653 5.496 -2.180 1.00 0.00 C ATOM 231 SG CYS A 18 -4.684 6.785 -1.333 1.00 0.00 S ATOM 0 H CYS A 18 -6.902 3.535 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.032 3.883 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.107 5.169 -3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.591 5.930 -2.526 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.370 7.719 -2.181 1.00 0.00 H new ATOM 236 N TYR A 19 -6.293 4.742 1.046 1.00 0.00 N ATOM 237 CA TYR A 19 -7.046 5.115 2.238 1.00 0.00 C ATOM 238 C TYR A 19 -7.043 6.628 2.433 1.00 0.00 C ATOM 239 O TYR A 19 -7.371 7.126 3.510 1.00 0.00 O ATOM 240 CB TYR A 19 -6.460 4.429 3.473 1.00 0.00 C ATOM 241 CG TYR A 19 -4.948 4.438 3.510 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.245 5.623 3.689 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.223 3.261 3.368 1.00 0.00 C ATOM 244 CE1 TYR A 19 -2.864 5.636 3.723 1.00 0.00 C ATOM 245 CE2 TYR A 19 -2.842 3.264 3.402 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.167 4.454 3.579 1.00 0.00 C ATOM 247 OH TYR A 19 -0.791 4.463 3.613 1.00 0.00 O ATOM 0 H TYR A 19 -5.308 4.538 1.216 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.076 4.786 2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.840 4.923 4.367 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.810 3.397 3.506 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.787 6.550 3.804 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.748 2.328 3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.333 6.566 3.862 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.294 2.340 3.291 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.455 3.550 3.498 1.00 0.00 H new ATOM 257 N ILE A 20 -6.670 7.352 1.383 1.00 0.00 N ATOM 258 CA ILE A 20 -6.626 8.808 1.438 1.00 0.00 C ATOM 259 C ILE A 20 -7.685 9.425 0.530 1.00 0.00 C ATOM 260 O ILE A 20 -8.495 10.242 0.968 1.00 0.00 O ATOM 261 CB ILE A 20 -5.241 9.345 1.031 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.164 8.808 1.976 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.242 10.866 1.030 1.00 0.00 C ATOM 264 CD1 ILE A 20 -2.755 9.138 1.535 1.00 0.00 C ATOM 0 H ILE A 20 -6.394 6.955 0.485 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.827 9.091 2.471 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.016 9.001 0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.330 9.217 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.268 7.726 2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.256 11.230 0.740 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.986 11.229 0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.485 11.230 2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.044 8.727 2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.571 8.706 0.552 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.634 10.220 1.484 1.00 0.00 H new ATOM 276 N CYS A 21 -7.674 9.026 -0.738 1.00 0.00 N ATOM 277 CA CYS A 21 -8.633 9.538 -1.709 1.00 0.00 C ATOM 278 C CYS A 21 -9.661 8.470 -2.073 1.00 0.00 C ATOM 279 O CYS A 21 -10.640 8.745 -2.767 1.00 0.00 O ATOM 280 CB CYS A 21 -7.910 10.016 -2.969 1.00 0.00 C ATOM 281 SG CYS A 21 -7.047 8.693 -3.878 1.00 0.00 S ATOM 0 H CYS A 21 -7.011 8.349 -1.117 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.155 10.381 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.634 10.487 -3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.187 10.783 -2.691 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.262 8.050 -3.066 1.00 0.00 H new ATOM 286 N HIS A 22 -9.430 7.249 -1.599 1.00 0.00 N ATOM 287 CA HIS A 22 -10.336 6.139 -1.874 1.00 0.00 C ATOM 288 C HIS A 22 -10.177 5.651 -3.311 1.00 0.00 C ATOM 289 O HIS A 22 -11.123 5.142 -3.911 1.00 0.00 O ATOM 290 CB HIS A 22 -11.784 6.561 -1.623 1.00 0.00 C ATOM 291 CG HIS A 22 -11.966 7.366 -0.373 1.00 0.00 C ATOM 292 ND1 HIS A 22 -12.287 6.805 0.844 1.00 0.00 N ATOM 293 CD2 HIS A 22 -11.867 8.699 -0.157 1.00 0.00 C ATOM 294 CE1 HIS A 22 -12.380 7.757 1.755 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.129 8.916 1.173 1.00 0.00 N ATOM 0 H HIS A 22 -8.624 7.004 -1.024 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.083 5.320 -1.201 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.137 7.143 -2.474 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.409 5.670 -1.565 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.627 9.451 -0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.620 7.612 2.798 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.130 9.825 1.637 1.00 0.00 H new ATOM 303 N ALA A 23 -8.976 5.811 -3.855 1.00 0.00 N ATOM 304 CA ALA A 23 -8.693 5.385 -5.221 1.00 0.00 C ATOM 305 C ALA A 23 -8.325 3.907 -5.270 1.00 0.00 C ATOM 306 O ALA A 23 -7.243 3.512 -4.834 1.00 0.00 O ATOM 307 CB ALA A 23 -7.576 6.230 -5.816 1.00 0.00 C ATOM 0 H ALA A 23 -8.183 6.232 -3.372 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.596 5.527 -5.814 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.375 5.901 -6.836 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.878 7.277 -5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.674 6.117 -5.214 1.00 0.00 H new ATOM 313 N ARG A 24 -9.231 3.093 -5.802 1.00 0.00 N ATOM 314 CA ARG A 24 -9.001 1.657 -5.906 1.00 0.00 C ATOM 315 C ARG A 24 -7.768 1.364 -6.755 1.00 0.00 C ATOM 316 O ARG A 24 -7.327 2.205 -7.538 1.00 0.00 O ATOM 317 CB ARG A 24 -10.225 0.966 -6.509 1.00 0.00 C ATOM 318 CG ARG A 24 -11.451 1.004 -5.610 1.00 0.00 C ATOM 319 CD ARG A 24 -11.522 -0.221 -4.712 1.00 0.00 C ATOM 320 NE ARG A 24 -12.228 -1.328 -5.352 1.00 0.00 N ATOM 321 CZ ARG A 24 -12.788 -2.328 -4.681 1.00 0.00 C ATOM 322 NH1 ARG A 24 -12.725 -2.360 -3.357 1.00 0.00 N ATOM 323 NH2 ARG A 24 -13.413 -3.300 -5.334 1.00 0.00 N ATOM 0 H ARG A 24 -10.131 3.404 -6.168 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.830 1.268 -4.902 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.468 1.440 -7.460 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.975 -0.073 -6.725 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.426 1.905 -4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.351 1.060 -6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.512 -0.538 -4.450 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.025 0.040 -3.781 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.295 -1.333 -6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.246 -1.615 -2.851 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.156 -3.129 -2.844 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.464 -3.280 -6.353 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.843 -4.067 -4.817 1.00 0.00 H new ATOM 337 N PHE A 25 -7.216 0.166 -6.594 1.00 0.00 N ATOM 338 CA PHE A 25 -6.033 -0.238 -7.345 1.00 0.00 C ATOM 339 C PHE A 25 -5.980 -1.755 -7.501 1.00 0.00 C ATOM 340 O PHE A 25 -5.990 -2.494 -6.516 1.00 0.00 O ATOM 341 CB PHE A 25 -4.766 0.258 -6.646 1.00 0.00 C ATOM 342 CG PHE A 25 -4.588 1.748 -6.714 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.970 2.335 -7.806 1.00 0.00 C ATOM 344 CD2 PHE A 25 -5.038 2.560 -5.686 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.804 3.706 -7.871 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.876 3.932 -5.746 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.259 4.505 -6.840 1.00 0.00 C ATOM 0 H PHE A 25 -7.569 -0.542 -5.950 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.092 0.210 -8.337 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.793 -0.049 -5.601 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.899 -0.224 -7.097 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.614 1.715 -8.615 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.521 2.117 -4.828 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.319 4.152 -8.727 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.232 4.554 -4.938 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.132 5.576 -6.890 1.00 0.00 H new ATOM 357 N THR A 26 -5.925 -2.214 -8.748 1.00 0.00 N ATOM 358 CA THR A 26 -5.873 -3.642 -9.036 1.00 0.00 C ATOM 359 C THR A 26 -4.579 -4.260 -8.519 1.00 0.00 C ATOM 360 O THR A 26 -4.467 -5.479 -8.402 1.00 0.00 O ATOM 361 CB THR A 26 -5.991 -3.915 -10.547 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.769 -5.304 -10.813 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.989 -3.078 -11.328 1.00 0.00 C ATOM 0 H THR A 26 -5.915 -1.617 -9.575 1.00 0.00 H new ATOM 0 HA THR A 26 -6.720 -4.099 -8.525 1.00 0.00 H new ATOM 0 HB THR A 26 -6.997 -3.641 -10.866 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.420 -5.740 -10.008 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.091 -3.288 -12.393 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.179 -2.020 -11.147 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.978 -3.326 -11.005 1.00 0.00 H new ATOM 371 N GLN A 27 -3.605 -3.410 -8.209 1.00 0.00 N ATOM 372 CA GLN A 27 -2.319 -3.874 -7.704 1.00 0.00 C ATOM 373 C GLN A 27 -1.908 -3.092 -6.461 1.00 0.00 C ATOM 374 O GLN A 27 -2.251 -1.920 -6.311 1.00 0.00 O ATOM 375 CB GLN A 27 -1.244 -3.739 -8.784 1.00 0.00 C ATOM 376 CG GLN A 27 -1.444 -4.678 -9.962 1.00 0.00 C ATOM 377 CD GLN A 27 -0.927 -6.077 -9.688 1.00 0.00 C ATOM 378 OE1 GLN A 27 -1.622 -6.902 -9.095 1.00 0.00 O ATOM 379 NE2 GLN A 27 0.299 -6.350 -10.119 1.00 0.00 N ATOM 0 H GLN A 27 -3.682 -2.397 -8.299 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.422 -4.925 -7.433 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.233 -2.711 -9.147 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.268 -3.931 -8.339 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.505 -4.728 -10.206 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.935 -4.272 -10.836 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.839 -5.635 -10.606 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.700 -7.275 -9.963 1.00 0.00 H new ATOM 388 N SER A 28 -1.171 -3.750 -5.571 1.00 0.00 N ATOM 389 CA SER A 28 -0.717 -3.118 -4.338 1.00 0.00 C ATOM 390 C SER A 28 0.386 -2.102 -4.622 1.00 0.00 C ATOM 391 O SER A 28 0.453 -1.049 -3.990 1.00 0.00 O ATOM 392 CB SER A 28 -0.212 -4.175 -3.354 1.00 0.00 C ATOM 393 OG SER A 28 -0.389 -3.750 -2.013 1.00 0.00 O ATOM 0 H SER A 28 -0.876 -4.720 -5.681 1.00 0.00 H new ATOM 0 HA SER A 28 -1.564 -2.594 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.746 -5.111 -3.515 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.844 -4.374 -3.539 1.00 0.00 H new ATOM 0 HG SER A 28 -1.346 -3.725 -1.801 1.00 0.00 H new ATOM 399 N GLY A 29 1.250 -2.429 -5.578 1.00 0.00 N ATOM 400 CA GLY A 29 2.339 -1.536 -5.931 1.00 0.00 C ATOM 401 C GLY A 29 1.848 -0.213 -6.484 1.00 0.00 C ATOM 402 O GLY A 29 2.266 0.852 -6.029 1.00 0.00 O ATOM 0 H GLY A 29 1.216 -3.296 -6.114 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.954 -1.352 -5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.977 -2.021 -6.670 1.00 0.00 H new ATOM 406 N THR A 30 0.958 -0.279 -7.469 1.00 0.00 N ATOM 407 CA THR A 30 0.412 0.923 -8.087 1.00 0.00 C ATOM 408 C THR A 30 -0.171 1.864 -7.039 1.00 0.00 C ATOM 409 O THR A 30 0.016 3.078 -7.109 1.00 0.00 O ATOM 410 CB THR A 30 -0.681 0.578 -9.116 1.00 0.00 C ATOM 411 OG1 THR A 30 -0.132 -0.232 -10.162 1.00 0.00 O ATOM 412 CG2 THR A 30 -1.282 1.843 -9.711 1.00 0.00 C ATOM 0 H THR A 30 0.600 -1.152 -7.856 1.00 0.00 H new ATOM 0 HA THR A 30 1.238 1.419 -8.597 1.00 0.00 H new ATOM 0 HB THR A 30 -1.469 0.025 -8.604 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.834 -0.448 -10.811 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.051 1.575 -10.435 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.725 2.444 -8.917 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.501 2.418 -10.208 1.00 0.00 H new ATOM 420 N MET A 31 -0.877 1.295 -6.068 1.00 0.00 N ATOM 421 CA MET A 31 -1.486 2.084 -5.003 1.00 0.00 C ATOM 422 C MET A 31 -0.418 2.715 -4.115 1.00 0.00 C ATOM 423 O MET A 31 -0.417 3.926 -3.892 1.00 0.00 O ATOM 424 CB MET A 31 -2.417 1.211 -4.160 1.00 0.00 C ATOM 425 CG MET A 31 -3.142 1.976 -3.065 1.00 0.00 C ATOM 426 SD MET A 31 -3.768 0.898 -1.762 1.00 0.00 S ATOM 427 CE MET A 31 -2.315 -0.088 -1.411 1.00 0.00 C ATOM 0 H MET A 31 -1.042 0.291 -5.996 1.00 0.00 H new ATOM 0 HA MET A 31 -2.068 2.882 -5.464 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.153 0.743 -4.813 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.837 0.407 -3.707 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.464 2.710 -2.630 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.972 2.530 -3.503 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.404 -0.525 -0.416 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.228 -0.884 -2.151 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.428 0.544 -1.452 1.00 0.00 H new ATOM 437 N LYS A 32 0.490 1.886 -3.610 1.00 0.00 N ATOM 438 CA LYS A 32 1.564 2.362 -2.747 1.00 0.00 C ATOM 439 C LYS A 32 2.253 3.579 -3.356 1.00 0.00 C ATOM 440 O LYS A 32 2.514 4.566 -2.668 1.00 0.00 O ATOM 441 CB LYS A 32 2.587 1.249 -2.510 1.00 0.00 C ATOM 442 CG LYS A 32 2.208 0.305 -1.381 1.00 0.00 C ATOM 443 CD LYS A 32 3.029 -0.973 -1.424 1.00 0.00 C ATOM 444 CE LYS A 32 2.300 -2.079 -2.170 1.00 0.00 C ATOM 445 NZ LYS A 32 2.659 -3.428 -1.651 1.00 0.00 N ATOM 0 H LYS A 32 0.503 0.881 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 32 1.126 2.654 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.706 0.674 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.555 1.698 -2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.358 0.803 -0.423 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.148 0.060 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.986 -0.776 -1.908 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.247 -1.301 -0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.224 -1.930 -2.080 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.542 -2.022 -3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.326 -3.885 -2.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.102 -3.333 -0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.800 -4.009 -1.570 1.00 0.00 H new ATOM 459 N MET A 33 2.545 3.502 -4.651 1.00 0.00 N ATOM 460 CA MET A 33 3.201 4.598 -5.353 1.00 0.00 C ATOM 461 C MET A 33 2.289 5.819 -5.428 1.00 0.00 C ATOM 462 O MET A 33 2.742 6.954 -5.276 1.00 0.00 O ATOM 463 CB MET A 33 3.605 4.161 -6.762 1.00 0.00 C ATOM 464 CG MET A 33 5.007 3.579 -6.839 1.00 0.00 C ATOM 465 SD MET A 33 5.189 2.074 -5.863 1.00 0.00 S ATOM 466 CE MET A 33 5.759 0.925 -7.114 1.00 0.00 C ATOM 0 H MET A 33 2.337 2.692 -5.235 1.00 0.00 H new ATOM 0 HA MET A 33 4.097 4.869 -4.794 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.892 3.419 -7.122 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.539 5.018 -7.432 1.00 0.00 H new ATOM 0 HG2 MET A 33 5.250 3.364 -7.880 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.724 4.322 -6.491 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.917 -0.055 -6.663 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.011 0.845 -7.903 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.696 1.285 -7.538 1.00 0.00 H new ATOM 476 N HIS A 34 1.004 5.578 -5.663 1.00 0.00 N ATOM 477 CA HIS A 34 0.028 6.658 -5.758 1.00 0.00 C ATOM 478 C HIS A 34 -0.024 7.459 -4.461 1.00 0.00 C ATOM 479 O HIS A 34 -0.168 8.682 -4.480 1.00 0.00 O ATOM 480 CB HIS A 34 -1.357 6.096 -6.081 1.00 0.00 C ATOM 481 CG HIS A 34 -2.471 7.062 -5.818 1.00 0.00 C ATOM 482 ND1 HIS A 34 -3.012 7.871 -6.795 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.147 7.345 -4.680 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.972 8.611 -6.269 1.00 0.00 C ATOM 485 NE2 HIS A 34 -4.074 8.311 -4.987 1.00 0.00 N ATOM 0 H HIS A 34 0.614 4.644 -5.791 1.00 0.00 H new ATOM 0 HA HIS A 34 0.338 7.324 -6.563 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.384 5.799 -7.129 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.521 5.195 -5.490 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.987 6.895 -3.711 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.571 9.338 -6.798 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.734 8.729 -4.331 1.00 0.00 H new ATOM 493 N ILE A 35 0.093 6.761 -3.336 1.00 0.00 N ATOM 494 CA ILE A 35 0.059 7.408 -2.030 1.00 0.00 C ATOM 495 C ILE A 35 1.321 8.229 -1.790 1.00 0.00 C ATOM 496 O ILE A 35 1.286 9.262 -1.120 1.00 0.00 O ATOM 497 CB ILE A 35 -0.092 6.377 -0.895 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.294 5.469 -1.159 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.238 7.082 0.445 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.518 4.434 -0.079 1.00 0.00 C ATOM 0 H ILE A 35 0.212 5.749 -3.303 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.808 8.069 -2.028 1.00 0.00 H new ATOM 0 HB ILE A 35 0.806 5.760 -0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.189 6.083 -1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.153 4.962 -2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.344 6.340 1.237 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.646 7.691 0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.121 7.721 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.386 3.826 -0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.638 3.795 0.001 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.691 4.934 0.874 1.00 0.00 H new ATOM 512 N LEU A 36 2.436 7.765 -2.344 1.00 0.00 N ATOM 513 CA LEU A 36 3.711 8.458 -2.192 1.00 0.00 C ATOM 514 C LEU A 36 3.945 9.426 -3.347 1.00 0.00 C ATOM 515 O LEU A 36 4.892 10.213 -3.327 1.00 0.00 O ATOM 516 CB LEU A 36 4.858 7.447 -2.119 1.00 0.00 C ATOM 517 CG LEU A 36 5.433 6.987 -3.458 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.424 8.009 -3.993 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.096 5.624 -3.314 1.00 0.00 C ATOM 0 H LEU A 36 2.483 6.913 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 36 3.678 9.029 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.665 7.885 -1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.508 6.569 -1.576 1.00 0.00 H new ATOM 0 HG LEU A 36 4.614 6.897 -4.171 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.823 7.664 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.920 8.965 -4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.240 8.131 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.500 5.312 -4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.904 5.688 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.359 4.895 -2.976 1.00 0.00 H new ATOM 531 N GLN A 37 3.076 9.364 -4.350 1.00 0.00 N ATOM 532 CA GLN A 37 3.188 10.237 -5.513 1.00 0.00 C ATOM 533 C GLN A 37 2.232 11.420 -5.399 1.00 0.00 C ATOM 534 O GLN A 37 2.594 12.556 -5.705 1.00 0.00 O ATOM 535 CB GLN A 37 2.899 9.454 -6.795 1.00 0.00 C ATOM 536 CG GLN A 37 4.085 8.645 -7.295 1.00 0.00 C ATOM 537 CD GLN A 37 4.114 8.525 -8.805 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.398 7.711 -9.389 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.945 9.338 -9.448 1.00 0.00 N ATOM 0 H GLN A 37 2.287 8.719 -4.381 1.00 0.00 H new ATOM 0 HA GLN A 37 4.208 10.620 -5.552 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.060 8.781 -6.618 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.591 10.151 -7.575 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.009 9.112 -6.954 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.051 7.648 -6.856 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.520 9.998 -8.924 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.008 9.303 -10.465 1.00 0.00 H new ATOM 548 N LYS A 38 1.009 11.146 -4.958 1.00 0.00 N ATOM 549 CA LYS A 38 0.000 12.187 -4.802 1.00 0.00 C ATOM 550 C LYS A 38 -0.055 12.681 -3.360 1.00 0.00 C ATOM 551 O LYS A 38 -0.285 13.864 -3.107 1.00 0.00 O ATOM 552 CB LYS A 38 -1.374 11.662 -5.225 1.00 0.00 C ATOM 553 CG LYS A 38 -1.433 11.214 -6.676 1.00 0.00 C ATOM 554 CD LYS A 38 -1.424 12.399 -7.626 1.00 0.00 C ATOM 555 CE LYS A 38 -0.797 12.037 -8.963 1.00 0.00 C ATOM 556 NZ LYS A 38 -1.282 12.918 -10.061 1.00 0.00 N ATOM 0 H LYS A 38 0.692 10.211 -4.702 1.00 0.00 H new ATOM 0 HA LYS A 38 0.276 13.024 -5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.647 10.824 -4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.117 12.443 -5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.583 10.566 -6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.334 10.623 -6.839 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.445 12.748 -7.784 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.872 13.224 -7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.288 12.114 -8.888 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.027 10.999 -9.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.831 12.638 -10.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.314 12.826 -10.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.040 13.906 -9.846 1.00 0.00 H new ATOM 570 N HIS A 39 0.159 11.767 -2.418 1.00 0.00 N ATOM 571 CA HIS A 39 0.136 12.111 -1.001 1.00 0.00 C ATOM 572 C HIS A 39 1.521 11.949 -0.380 1.00 0.00 C ATOM 573 O HIS A 39 1.676 11.306 0.659 1.00 0.00 O ATOM 574 CB HIS A 39 -0.874 11.236 -0.259 1.00 0.00 C ATOM 575 CG HIS A 39 -2.202 11.142 -0.944 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.047 12.221 -1.100 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.830 10.089 -1.518 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.137 11.835 -1.738 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.030 10.545 -2.004 1.00 0.00 N ATOM 0 H HIS A 39 0.350 10.784 -2.611 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.164 13.155 -0.910 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.461 10.234 -0.147 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.020 11.635 0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.456 9.078 -1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.974 12.466 -1.998 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.726 9.980 -2.491 1.00 0.00 H new ATOM 587 N THR A 40 2.525 12.536 -1.023 1.00 0.00 N ATOM 588 CA THR A 40 3.896 12.455 -0.536 1.00 0.00 C ATOM 589 C THR A 40 4.077 13.277 0.736 1.00 0.00 C ATOM 590 O THR A 40 4.894 12.939 1.592 1.00 0.00 O ATOM 591 CB THR A 40 4.899 12.945 -1.597 1.00 0.00 C ATOM 592 OG1 THR A 40 6.184 13.152 -0.998 1.00 0.00 O ATOM 593 CG2 THR A 40 4.420 14.238 -2.239 1.00 0.00 C ATOM 0 H THR A 40 2.414 13.073 -1.883 1.00 0.00 H new ATOM 0 HA THR A 40 4.093 11.405 -0.318 1.00 0.00 H new ATOM 0 HB THR A 40 4.977 12.181 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.816 13.462 -1.679 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.145 14.564 -2.985 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.456 14.070 -2.719 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.316 15.007 -1.474 1.00 0.00 H new ATOM 601 N GLU A 41 3.309 14.355 0.852 1.00 0.00 N ATOM 602 CA GLU A 41 3.386 15.225 2.020 1.00 0.00 C ATOM 603 C GLU A 41 2.213 14.973 2.964 1.00 0.00 C ATOM 604 O GLU A 41 2.319 15.180 4.172 1.00 0.00 O ATOM 605 CB GLU A 41 3.404 16.693 1.591 1.00 0.00 C ATOM 606 CG GLU A 41 2.067 17.190 1.066 1.00 0.00 C ATOM 607 CD GLU A 41 2.118 18.638 0.620 1.00 0.00 C ATOM 608 OE1 GLU A 41 3.010 19.374 1.090 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.264 19.036 -0.200 1.00 0.00 O ATOM 0 H GLU A 41 2.627 14.647 0.152 1.00 0.00 H new ATOM 0 HA GLU A 41 4.311 14.998 2.549 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.702 17.307 2.440 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.161 16.828 0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.755 16.566 0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.312 17.080 1.844 1.00 0.00 H new ATOM 616 N ASN A 42 1.094 14.526 2.401 1.00 0.00 N ATOM 617 CA ASN A 42 -0.100 14.248 3.191 1.00 0.00 C ATOM 618 C ASN A 42 0.047 12.935 3.954 1.00 0.00 C ATOM 619 O ASN A 42 -0.850 12.092 3.939 1.00 0.00 O ATOM 620 CB ASN A 42 -1.333 14.190 2.287 1.00 0.00 C ATOM 621 CG ASN A 42 -1.774 15.564 1.823 1.00 0.00 C ATOM 622 OD1 ASN A 42 -2.856 16.033 2.177 1.00 0.00 O ATOM 623 ND2 ASN A 42 -0.936 16.218 1.027 1.00 0.00 N ATOM 0 H ASN A 42 0.990 14.349 1.402 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.225 15.056 3.912 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.114 13.569 1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.152 13.711 2.824 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.179 17.147 0.684 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.049 15.791 0.759 1.00 0.00 H new ATOM 630 N VAL A 43 1.185 12.768 4.622 1.00 0.00 N ATOM 631 CA VAL A 43 1.449 11.560 5.393 1.00 0.00 C ATOM 632 C VAL A 43 2.656 11.743 6.306 1.00 0.00 C ATOM 633 O VAL A 43 3.588 12.476 5.980 1.00 0.00 O ATOM 634 CB VAL A 43 1.695 10.349 4.472 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.904 10.593 3.582 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.874 9.082 5.295 1.00 0.00 C ATOM 0 H VAL A 43 1.939 13.455 4.644 1.00 0.00 H new ATOM 0 HA VAL A 43 0.563 11.372 6.000 1.00 0.00 H new ATOM 0 HB VAL A 43 0.823 10.218 3.831 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.063 9.728 2.939 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.731 11.476 2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.786 10.751 4.202 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.047 8.237 4.629 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.728 9.199 5.962 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.975 8.901 5.885 1.00 0.00 H new ATOM 646 N ALA A 44 2.631 11.071 7.453 1.00 0.00 N ATOM 647 CA ALA A 44 3.724 11.158 8.413 1.00 0.00 C ATOM 648 C ALA A 44 4.764 10.071 8.160 1.00 0.00 C ATOM 649 O ALA A 44 5.930 10.362 7.893 1.00 0.00 O ATOM 650 CB ALA A 44 3.188 11.058 9.833 1.00 0.00 C ATOM 0 H ALA A 44 1.866 10.461 7.739 1.00 0.00 H new ATOM 0 HA ALA A 44 4.210 12.126 8.287 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.015 11.124 10.540 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.488 11.873 10.016 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.676 10.104 9.962 1.00 0.00 H new ATOM 656 N LYS A 45 4.335 8.816 8.248 1.00 0.00 N ATOM 657 CA LYS A 45 5.228 7.685 8.029 1.00 0.00 C ATOM 658 C LYS A 45 5.255 7.291 6.556 1.00 0.00 C ATOM 659 O LYS A 45 4.210 7.166 5.917 1.00 0.00 O ATOM 660 CB LYS A 45 4.789 6.490 8.879 1.00 0.00 C ATOM 661 CG LYS A 45 3.366 6.037 8.603 1.00 0.00 C ATOM 662 CD LYS A 45 2.865 5.087 9.678 1.00 0.00 C ATOM 663 CE LYS A 45 3.107 3.635 9.295 1.00 0.00 C ATOM 664 NZ LYS A 45 1.956 3.059 8.546 1.00 0.00 N ATOM 0 H LYS A 45 3.374 8.557 8.470 1.00 0.00 H new ATOM 0 HA LYS A 45 6.233 7.985 8.326 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.468 5.657 8.698 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.880 6.752 9.933 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.710 6.906 8.550 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.322 5.545 7.632 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.368 5.305 10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.799 5.249 9.840 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.008 3.566 8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.285 3.047 10.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.703 2.136 8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.141 3.702 8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.218 2.936 7.547 1.00 0.00 H new ATOM 678 N PHE A 46 6.456 7.094 6.023 1.00 0.00 N ATOM 679 CA PHE A 46 6.619 6.713 4.625 1.00 0.00 C ATOM 680 C PHE A 46 6.890 5.217 4.496 1.00 0.00 C ATOM 681 O PHE A 46 7.974 4.739 4.833 1.00 0.00 O ATOM 682 CB PHE A 46 7.763 7.506 3.988 1.00 0.00 C ATOM 683 CG PHE A 46 7.440 8.957 3.774 1.00 0.00 C ATOM 684 CD1 PHE A 46 7.338 9.824 4.850 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.239 9.454 2.497 1.00 0.00 C ATOM 686 CE1 PHE A 46 7.041 11.159 4.656 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.941 10.789 2.296 1.00 0.00 C ATOM 688 CZ PHE A 46 6.843 11.643 3.377 1.00 0.00 C ATOM 0 H PHE A 46 7.331 7.192 6.538 1.00 0.00 H new ATOM 0 HA PHE A 46 5.691 6.943 4.102 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.646 7.428 4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 46 8.019 7.054 3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.492 9.452 5.852 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.316 8.791 1.648 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.964 11.824 5.503 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.785 11.164 1.295 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.612 12.687 3.223 1.00 0.00 H new ATOM 698 N HIS A 47 5.896 4.482 4.008 1.00 0.00 N ATOM 699 CA HIS A 47 6.025 3.039 3.835 1.00 0.00 C ATOM 700 C HIS A 47 6.602 2.707 2.462 1.00 0.00 C ATOM 701 O HIS A 47 6.146 3.227 1.443 1.00 0.00 O ATOM 702 CB HIS A 47 4.667 2.360 4.009 1.00 0.00 C ATOM 703 CG HIS A 47 4.403 1.899 5.409 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.581 0.832 5.708 1.00 0.00 N ATOM 705 CD2 HIS A 47 4.858 2.365 6.596 1.00 0.00 C ATOM 706 CE1 HIS A 47 3.542 0.664 7.018 1.00 0.00 C ATOM 707 NE2 HIS A 47 4.308 1.581 7.580 1.00 0.00 N ATOM 0 H HIS A 47 4.992 4.861 3.725 1.00 0.00 H new ATOM 0 HA HIS A 47 6.709 2.665 4.597 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.882 3.054 3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.609 1.504 3.336 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.082 0.262 5.025 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.529 3.199 6.742 1.00 0.00 H new ATOM 0 HE1 HIS A 47 2.979 -0.095 7.541 1.00 0.00 H new ATOM 715 N CYS A 48 7.606 1.837 2.443 1.00 0.00 N ATOM 716 CA CYS A 48 8.246 1.435 1.196 1.00 0.00 C ATOM 717 C CYS A 48 7.248 0.747 0.269 1.00 0.00 C ATOM 718 O CYS A 48 6.434 -0.074 0.692 1.00 0.00 O ATOM 719 CB CYS A 48 9.423 0.500 1.481 1.00 0.00 C ATOM 720 SG CYS A 48 10.191 -0.205 -0.013 1.00 0.00 S ATOM 0 H CYS A 48 7.994 1.397 3.277 1.00 0.00 H new ATOM 0 HA CYS A 48 8.615 2.333 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.180 1.047 2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.080 -0.314 2.119 1.00 0.00 H new ATOM 0 HG CYS A 48 11.442 -0.468 0.225 1.00 0.00 H new ATOM 725 N PRO A 49 7.311 1.090 -1.026 1.00 0.00 N ATOM 726 CA PRO A 49 6.421 0.517 -2.041 1.00 0.00 C ATOM 727 C PRO A 49 6.723 -0.953 -2.313 1.00 0.00 C ATOM 728 O PRO A 49 5.824 -1.734 -2.625 1.00 0.00 O ATOM 729 CB PRO A 49 6.710 1.361 -3.284 1.00 0.00 C ATOM 730 CG PRO A 49 8.096 1.869 -3.084 1.00 0.00 C ATOM 731 CD PRO A 49 8.256 2.062 -1.601 1.00 0.00 C ATOM 0 HA PRO A 49 5.377 0.540 -1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.634 0.765 -4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.998 2.181 -3.380 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.830 1.160 -3.467 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.249 2.807 -3.618 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.279 1.867 -1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.016 3.082 -1.300 1.00 0.00 H new ATOM 739 N HIS A 50 7.994 -1.324 -2.192 1.00 0.00 N ATOM 740 CA HIS A 50 8.414 -2.701 -2.425 1.00 0.00 C ATOM 741 C HIS A 50 8.108 -3.574 -1.211 1.00 0.00 C ATOM 742 O HIS A 50 7.263 -4.468 -1.273 1.00 0.00 O ATOM 743 CB HIS A 50 9.908 -2.754 -2.743 1.00 0.00 C ATOM 744 CG HIS A 50 10.390 -1.589 -3.550 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.882 -1.271 -4.792 1.00 0.00 N ATOM 746 CD2 HIS A 50 11.340 -0.661 -3.286 1.00 0.00 C ATOM 747 CE1 HIS A 50 10.498 -0.200 -5.257 1.00 0.00 C ATOM 748 NE2 HIS A 50 11.388 0.191 -4.362 1.00 0.00 N ATOM 0 H HIS A 50 8.750 -0.690 -1.934 1.00 0.00 H new ATOM 0 HA HIS A 50 7.856 -3.086 -3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.469 -2.795 -1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.123 -3.675 -3.285 1.00 0.00 H new ATOM 0 HD1 HIS A 50 9.145 -1.784 -5.276 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.947 -0.602 -2.395 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.307 0.276 -6.208 1.00 0.00 H new ATOM 756 N CYS A 51 8.802 -3.310 -0.109 1.00 0.00 N ATOM 757 CA CYS A 51 8.607 -4.072 1.118 1.00 0.00 C ATOM 758 C CYS A 51 7.835 -3.254 2.149 1.00 0.00 C ATOM 759 O CYS A 51 7.585 -2.065 1.952 1.00 0.00 O ATOM 760 CB CYS A 51 9.957 -4.500 1.698 1.00 0.00 C ATOM 761 SG CYS A 51 10.960 -3.123 2.341 1.00 0.00 S ATOM 0 H CYS A 51 9.505 -2.574 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 51 8.025 -4.961 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.785 -5.216 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.524 -5.019 0.925 1.00 0.00 H new ATOM 0 HG CYS A 51 10.756 -2.063 1.617 1.00 0.00 H new ATOM 766 N ASP A 52 7.460 -3.899 3.248 1.00 0.00 N ATOM 767 CA ASP A 52 6.718 -3.232 4.311 1.00 0.00 C ATOM 768 C ASP A 52 7.667 -2.651 5.355 1.00 0.00 C ATOM 769 O ASP A 52 7.875 -3.240 6.417 1.00 0.00 O ATOM 770 CB ASP A 52 5.746 -4.209 4.975 1.00 0.00 C ATOM 771 CG ASP A 52 6.298 -5.619 5.040 1.00 0.00 C ATOM 772 OD1 ASP A 52 7.517 -5.770 5.266 1.00 0.00 O ATOM 773 OD2 ASP A 52 5.510 -6.573 4.866 1.00 0.00 O ATOM 0 H ASP A 52 7.658 -4.884 3.426 1.00 0.00 H new ATOM 0 HA ASP A 52 6.151 -2.414 3.866 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.520 -3.863 5.984 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.807 -4.215 4.422 1.00 0.00 H new ATOM 778 N THR A 53 8.242 -1.493 5.046 1.00 0.00 N ATOM 779 CA THR A 53 9.170 -0.834 5.956 1.00 0.00 C ATOM 780 C THR A 53 8.810 0.636 6.139 1.00 0.00 C ATOM 781 O THR A 53 8.578 1.355 5.167 1.00 0.00 O ATOM 782 CB THR A 53 10.621 -0.936 5.448 1.00 0.00 C ATOM 783 OG1 THR A 53 11.017 -2.310 5.368 1.00 0.00 O ATOM 784 CG2 THR A 53 11.570 -0.182 6.368 1.00 0.00 C ATOM 0 H THR A 53 8.081 -0.992 4.172 1.00 0.00 H new ATOM 0 HA THR A 53 9.091 -1.346 6.915 1.00 0.00 H new ATOM 0 HB THR A 53 10.668 -0.487 4.456 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.148 -2.559 4.429 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.589 -0.268 5.990 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.284 0.869 6.404 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.519 -0.606 7.371 1.00 0.00 H new ATOM 792 N VAL A 54 8.766 1.078 7.392 1.00 0.00 N ATOM 793 CA VAL A 54 8.436 2.464 7.703 1.00 0.00 C ATOM 794 C VAL A 54 9.633 3.379 7.469 1.00 0.00 C ATOM 795 O VAL A 54 10.758 3.055 7.850 1.00 0.00 O ATOM 796 CB VAL A 54 7.964 2.615 9.161 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.625 4.066 9.465 1.00 0.00 C ATOM 798 CG2 VAL A 54 6.771 1.711 9.431 1.00 0.00 C ATOM 0 H VAL A 54 8.955 0.496 8.208 1.00 0.00 H new ATOM 0 HA VAL A 54 7.625 2.754 7.035 1.00 0.00 H new ATOM 0 HB VAL A 54 8.777 2.312 9.821 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.293 4.153 10.500 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.509 4.686 9.314 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.829 4.401 8.800 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.451 1.831 10.466 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.952 1.981 8.764 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.054 0.673 9.257 1.00 0.00 H new ATOM 808 N ILE A 55 9.382 4.524 6.843 1.00 0.00 N ATOM 809 CA ILE A 55 10.438 5.487 6.560 1.00 0.00 C ATOM 810 C ILE A 55 10.077 6.870 7.091 1.00 0.00 C ATOM 811 O ILE A 55 9.023 7.415 6.765 1.00 0.00 O ATOM 812 CB ILE A 55 10.720 5.586 5.050 1.00 0.00 C ATOM 813 CG1 ILE A 55 11.157 4.227 4.500 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.784 6.640 4.778 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.584 3.865 4.845 1.00 0.00 C ATOM 0 H ILE A 55 8.456 4.807 6.522 1.00 0.00 H new ATOM 0 HA ILE A 55 11.335 5.129 7.065 1.00 0.00 H new ATOM 0 HB ILE A 55 9.802 5.884 4.543 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.491 3.456 4.888 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.044 4.230 3.416 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.973 6.698 3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.437 7.608 5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.705 6.369 5.294 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.824 2.889 4.423 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.259 4.615 4.433 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.699 3.829 5.928 1.00 0.00 H new ATOM 827 N ALA A 56 10.960 7.434 7.909 1.00 0.00 N ATOM 828 CA ALA A 56 10.736 8.755 8.481 1.00 0.00 C ATOM 829 C ALA A 56 10.066 9.683 7.474 1.00 0.00 C ATOM 830 O ALA A 56 8.871 9.963 7.574 1.00 0.00 O ATOM 831 CB ALA A 56 12.052 9.353 8.958 1.00 0.00 C ATOM 0 H ALA A 56 11.837 6.996 8.190 1.00 0.00 H new ATOM 0 HA ALA A 56 10.068 8.646 9.335 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.870 10.340 9.383 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.492 8.706 9.717 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.738 9.442 8.116 1.00 0.00 H new ATOM 837 N ARG A 57 10.842 10.158 6.506 1.00 0.00 N ATOM 838 CA ARG A 57 10.323 11.057 5.482 1.00 0.00 C ATOM 839 C ARG A 57 10.782 10.622 4.093 1.00 0.00 C ATOM 840 O ARG A 57 11.502 9.634 3.946 1.00 0.00 O ATOM 841 CB ARG A 57 10.777 12.492 5.755 1.00 0.00 C ATOM 842 CG ARG A 57 12.285 12.643 5.867 1.00 0.00 C ATOM 843 CD ARG A 57 12.663 13.882 6.663 1.00 0.00 C ATOM 844 NE ARG A 57 12.414 13.711 8.092 1.00 0.00 N ATOM 845 CZ ARG A 57 13.251 13.089 8.915 1.00 0.00 C ATOM 846 NH1 ARG A 57 14.386 12.582 8.453 1.00 0.00 N ATOM 847 NH2 ARG A 57 12.954 12.973 10.203 1.00 0.00 N ATOM 0 H ARG A 57 11.833 9.935 6.409 1.00 0.00 H new ATOM 0 HA ARG A 57 9.234 11.015 5.516 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.414 13.137 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.316 12.840 6.679 1.00 0.00 H new ATOM 0 HG2 ARG A 57 12.706 11.759 6.346 1.00 0.00 H new ATOM 0 HG3 ARG A 57 12.721 12.703 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.717 14.108 6.503 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.095 14.736 6.296 1.00 0.00 H new ATOM 0 HE ARG A 57 11.550 14.090 8.479 1.00 0.00 H new ATOM 0 HH11 ARG A 57 14.618 12.669 7.464 1.00 0.00 H new ATOM 0 HH12 ARG A 57 15.027 12.105 9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 57 12.082 13.362 10.562 1.00 0.00 H new ATOM 0 HH22 ARG A 57 13.598 12.495 10.834 1.00 0.00 H new ATOM 861 N LYS A 58 10.361 11.367 3.076 1.00 0.00 N ATOM 862 CA LYS A 58 10.729 11.060 1.699 1.00 0.00 C ATOM 863 C LYS A 58 12.243 10.949 1.552 1.00 0.00 C ATOM 864 O LYS A 58 12.767 9.892 1.200 1.00 0.00 O ATOM 865 CB LYS A 58 10.192 12.137 0.754 1.00 0.00 C ATOM 866 CG LYS A 58 10.161 11.708 -0.703 1.00 0.00 C ATOM 867 CD LYS A 58 9.129 10.619 -0.941 1.00 0.00 C ATOM 868 CE LYS A 58 9.147 10.141 -2.385 1.00 0.00 C ATOM 869 NZ LYS A 58 10.486 9.622 -2.780 1.00 0.00 N ATOM 0 H LYS A 58 9.765 12.188 3.180 1.00 0.00 H new ATOM 0 HA LYS A 58 10.285 10.100 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.184 12.411 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.809 13.031 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.935 12.569 -1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.146 11.348 -0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.325 9.778 -0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.137 10.996 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.400 9.358 -2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.867 10.963 -3.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.376 8.703 -3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.941 10.295 -3.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.077 9.505 -1.932 1.00 0.00 H new ATOM 883 N SER A 59 12.942 12.047 1.826 1.00 0.00 N ATOM 884 CA SER A 59 14.396 12.073 1.722 1.00 0.00 C ATOM 885 C SER A 59 15.005 10.800 2.301 1.00 0.00 C ATOM 886 O SER A 59 16.011 10.296 1.801 1.00 0.00 O ATOM 887 CB SER A 59 14.959 13.297 2.447 1.00 0.00 C ATOM 888 OG SER A 59 14.690 13.234 3.837 1.00 0.00 O ATOM 0 H SER A 59 12.524 12.929 2.121 1.00 0.00 H new ATOM 0 HA SER A 59 14.659 12.133 0.666 1.00 0.00 H new ATOM 0 HB2 SER A 59 16.035 13.357 2.284 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.522 14.204 2.029 1.00 0.00 H new ATOM 0 HG SER A 59 15.061 14.026 4.278 1.00 0.00 H new ATOM 894 N ASP A 60 14.388 10.285 3.359 1.00 0.00 N ATOM 895 CA ASP A 60 14.868 9.070 4.008 1.00 0.00 C ATOM 896 C ASP A 60 14.573 7.843 3.150 1.00 0.00 C ATOM 897 O ASP A 60 15.383 6.918 3.072 1.00 0.00 O ATOM 898 CB ASP A 60 14.220 8.912 5.384 1.00 0.00 C ATOM 899 CG ASP A 60 15.027 9.575 6.483 1.00 0.00 C ATOM 900 OD1 ASP A 60 15.590 10.661 6.233 1.00 0.00 O ATOM 901 OD2 ASP A 60 15.095 9.008 7.594 1.00 0.00 O ATOM 0 H ASP A 60 13.555 10.690 3.785 1.00 0.00 H new ATOM 0 HA ASP A 60 15.948 9.155 4.130 1.00 0.00 H new ATOM 0 HB2 ASP A 60 13.219 9.342 5.362 1.00 0.00 H new ATOM 0 HB3 ASP A 60 14.107 7.852 5.610 1.00 0.00 H new ATOM 906 N LEU A 61 13.410 7.842 2.508 1.00 0.00 N ATOM 907 CA LEU A 61 13.008 6.729 1.655 1.00 0.00 C ATOM 908 C LEU A 61 14.153 6.300 0.743 1.00 0.00 C ATOM 909 O LEU A 61 14.622 5.165 0.811 1.00 0.00 O ATOM 910 CB LEU A 61 11.790 7.117 0.816 1.00 0.00 C ATOM 911 CG LEU A 61 11.338 6.093 -0.226 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.974 4.777 0.442 1.00 0.00 C ATOM 913 CD2 LEU A 61 10.161 6.631 -1.026 1.00 0.00 C ATOM 0 H LEU A 61 12.729 8.599 2.562 1.00 0.00 H new ATOM 0 HA LEU A 61 12.746 5.888 2.297 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.956 7.311 1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.010 8.054 0.304 1.00 0.00 H new ATOM 0 HG LEU A 61 12.165 5.911 -0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.655 4.061 -0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.843 4.384 0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.163 4.941 1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.852 5.889 -1.763 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.330 6.842 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.456 7.548 -1.536 1.00 0.00 H new ATOM 925 N GLY A 62 14.599 7.218 -0.109 1.00 0.00 N ATOM 926 CA GLY A 62 15.687 6.917 -1.022 1.00 0.00 C ATOM 927 C GLY A 62 16.747 6.038 -0.389 1.00 0.00 C ATOM 928 O GLY A 62 16.972 4.910 -0.828 1.00 0.00 O ATOM 0 H GLY A 62 14.227 8.165 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.288 6.421 -1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.144 7.848 -1.358 1.00 0.00 H new ATOM 932 N VAL A 63 17.404 6.556 0.644 1.00 0.00 N ATOM 933 CA VAL A 63 18.448 5.811 1.338 1.00 0.00 C ATOM 934 C VAL A 63 18.065 4.343 1.492 1.00 0.00 C ATOM 935 O VAL A 63 18.879 3.450 1.253 1.00 0.00 O ATOM 936 CB VAL A 63 18.730 6.406 2.731 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.797 5.596 3.451 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.145 7.864 2.613 1.00 0.00 C ATOM 0 H VAL A 63 17.232 7.489 1.019 1.00 0.00 H new ATOM 0 HA VAL A 63 19.349 5.886 0.730 1.00 0.00 H new ATOM 0 HB VAL A 63 17.814 6.360 3.319 1.00 0.00 H new ATOM 0 HG11 VAL A 63 19.983 6.031 4.433 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.456 4.568 3.568 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.718 5.608 2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.340 8.268 3.606 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.048 7.937 2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.344 8.433 2.141 1.00 0.00 H new ATOM 948 N HIS A 64 16.822 4.100 1.893 1.00 0.00 N ATOM 949 CA HIS A 64 16.330 2.739 2.079 1.00 0.00 C ATOM 950 C HIS A 64 16.255 2.003 0.745 1.00 0.00 C ATOM 951 O HIS A 64 16.467 0.791 0.680 1.00 0.00 O ATOM 952 CB HIS A 64 14.953 2.758 2.742 1.00 0.00 C ATOM 953 CG HIS A 64 14.223 1.453 2.645 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.499 0.375 3.458 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.222 1.058 1.824 1.00 0.00 C ATOM 956 CE1 HIS A 64 13.700 -0.629 3.141 1.00 0.00 C ATOM 957 NE2 HIS A 64 12.915 -0.239 2.152 1.00 0.00 N ATOM 0 H HIS A 64 16.136 4.827 2.096 1.00 0.00 H new ATOM 0 HA HIS A 64 17.029 2.211 2.727 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.069 3.023 3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.348 3.539 2.281 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.209 0.355 4.190 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.752 1.653 1.054 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.690 -1.602 3.610 1.00 0.00 H new ATOM 965 N LEU A 65 15.952 2.741 -0.317 1.00 0.00 N ATOM 966 CA LEU A 65 15.849 2.158 -1.650 1.00 0.00 C ATOM 967 C LEU A 65 17.222 1.748 -2.173 1.00 0.00 C ATOM 968 O LEU A 65 17.377 0.681 -2.769 1.00 0.00 O ATOM 969 CB LEU A 65 15.199 3.152 -2.615 1.00 0.00 C ATOM 970 CG LEU A 65 13.671 3.207 -2.593 1.00 0.00 C ATOM 971 CD1 LEU A 65 13.172 4.457 -3.301 1.00 0.00 C ATOM 972 CD2 LEU A 65 13.083 1.958 -3.232 1.00 0.00 C ATOM 0 H LEU A 65 15.773 3.745 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 65 15.225 1.267 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.582 4.148 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 65 15.519 2.907 -3.628 1.00 0.00 H new ATOM 0 HG LEU A 65 13.343 3.247 -1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 65 12.083 4.479 -3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.565 5.341 -2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.511 4.448 -4.337 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.995 2.015 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.419 1.886 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.413 1.077 -2.681 1.00 0.00 H new ATOM 984 N ARG A 66 18.215 2.600 -1.945 1.00 0.00 N ATOM 985 CA ARG A 66 19.575 2.326 -2.392 1.00 0.00 C ATOM 986 C ARG A 66 20.250 1.302 -1.484 1.00 0.00 C ATOM 987 O ARG A 66 21.079 0.509 -1.933 1.00 0.00 O ATOM 988 CB ARG A 66 20.396 3.617 -2.421 1.00 0.00 C ATOM 989 CG ARG A 66 20.070 4.520 -3.599 1.00 0.00 C ATOM 990 CD ARG A 66 18.621 4.979 -3.566 1.00 0.00 C ATOM 991 NE ARG A 66 18.416 6.200 -4.340 1.00 0.00 N ATOM 992 CZ ARG A 66 17.221 6.636 -4.723 1.00 0.00 C ATOM 993 NH1 ARG A 66 16.130 5.953 -4.404 1.00 0.00 N ATOM 994 NH2 ARG A 66 17.115 7.757 -5.425 1.00 0.00 N ATOM 0 H ARG A 66 18.103 3.487 -1.453 1.00 0.00 H new ATOM 0 HA ARG A 66 19.523 1.914 -3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.226 4.166 -1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 66 21.456 3.363 -2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 66 20.728 5.389 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 66 20.263 3.988 -4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 66 17.981 4.189 -3.959 1.00 0.00 H new ATOM 0 HD3 ARG A 66 18.318 5.150 -2.533 1.00 0.00 H new ATOM 0 HE ARG A 66 19.235 6.748 -4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 66 16.208 5.091 -3.864 1.00 0.00 H new ATOM 0 HH12 ARG A 66 15.213 6.289 -4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 66 17.952 8.285 -5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 66 16.197 8.090 -5.718 1.00 0.00 H new ATOM 1008 N LYS A 67 19.890 1.324 -0.206 1.00 0.00 N ATOM 1009 CA LYS A 67 20.459 0.398 0.766 1.00 0.00 C ATOM 1010 C LYS A 67 19.856 -0.994 0.609 1.00 0.00 C ATOM 1011 O LYS A 67 20.498 -1.902 0.082 1.00 0.00 O ATOM 1012 CB LYS A 67 20.222 0.910 2.189 1.00 0.00 C ATOM 1013 CG LYS A 67 21.060 2.126 2.545 1.00 0.00 C ATOM 1014 CD LYS A 67 22.450 1.728 3.012 1.00 0.00 C ATOM 1015 CE LYS A 67 23.463 2.833 2.752 1.00 0.00 C ATOM 1016 NZ LYS A 67 23.481 3.838 3.850 1.00 0.00 N ATOM 0 H LYS A 67 19.206 1.974 0.182 1.00 0.00 H new ATOM 0 HA LYS A 67 21.532 0.333 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.167 1.159 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.440 0.109 2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.140 2.780 1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 67 20.561 2.696 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 67 22.425 1.499 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 67 22.761 0.819 2.498 1.00 0.00 H new ATOM 0 HE2 LYS A 67 24.456 2.397 2.642 1.00 0.00 H new ATOM 0 HE3 LYS A 67 23.227 3.328 1.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 24.184 4.574 3.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 22.540 4.273 3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 23.732 3.370 4.745 1.00 0.00 H new ATOM 1030 N GLN A 68 18.619 -1.153 1.068 1.00 0.00 N ATOM 1031 CA GLN A 68 17.930 -2.435 0.976 1.00 0.00 C ATOM 1032 C GLN A 68 17.841 -2.904 -0.472 1.00 0.00 C ATOM 1033 O GLN A 68 18.170 -4.048 -0.787 1.00 0.00 O ATOM 1034 CB GLN A 68 16.527 -2.328 1.577 1.00 0.00 C ATOM 1035 CG GLN A 68 16.483 -2.601 3.072 1.00 0.00 C ATOM 1036 CD GLN A 68 16.980 -3.989 3.427 1.00 0.00 C ATOM 1037 OE1 GLN A 68 17.129 -4.848 2.558 1.00 0.00 O ATOM 1038 NE2 GLN A 68 17.239 -4.215 4.709 1.00 0.00 N ATOM 0 H GLN A 68 18.074 -0.411 1.507 1.00 0.00 H new ATOM 0 HA GLN A 68 18.505 -3.169 1.541 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.135 -1.329 1.387 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.868 -3.032 1.068 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.089 -1.858 3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.460 -2.483 3.429 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.101 -3.473 5.396 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.576 -5.130 5.008 1.00 0.00 H new ATOM 1047 N HIS A 69 17.394 -2.012 -1.351 1.00 0.00 N ATOM 1048 CA HIS A 69 17.263 -2.334 -2.768 1.00 0.00 C ATOM 1049 C HIS A 69 18.364 -1.663 -3.582 1.00 0.00 C ATOM 1050 O HIS A 69 19.194 -0.933 -3.040 1.00 0.00 O ATOM 1051 CB HIS A 69 15.892 -1.899 -3.286 1.00 0.00 C ATOM 1052 CG HIS A 69 14.752 -2.382 -2.443 1.00 0.00 C ATOM 1053 ND1 HIS A 69 14.150 -3.610 -2.623 1.00 0.00 N ATOM 1054 CD2 HIS A 69 14.104 -1.796 -1.409 1.00 0.00 C ATOM 1055 CE1 HIS A 69 13.181 -3.757 -1.738 1.00 0.00 C ATOM 1056 NE2 HIS A 69 13.133 -2.670 -0.989 1.00 0.00 N ATOM 0 H HIS A 69 17.117 -1.061 -1.107 1.00 0.00 H new ATOM 0 HA HIS A 69 17.360 -3.414 -2.881 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.860 -0.811 -3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.763 -2.269 -4.303 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.312 -0.822 -0.992 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.537 -4.619 -1.643 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.480 -2.507 -0.223 1.00 0.00 H new ATOM 1064 N SER A 70 18.366 -1.916 -4.887 1.00 0.00 N ATOM 1065 CA SER A 70 19.369 -1.340 -5.776 1.00 0.00 C ATOM 1066 C SER A 70 18.721 -0.402 -6.790 1.00 0.00 C ATOM 1067 O SER A 70 18.154 -0.846 -7.789 1.00 0.00 O ATOM 1068 CB SER A 70 20.132 -2.448 -6.504 1.00 0.00 C ATOM 1069 OG SER A 70 19.265 -3.209 -7.327 1.00 0.00 O ATOM 0 H SER A 70 17.685 -2.516 -5.352 1.00 0.00 H new ATOM 0 HA SER A 70 20.069 -0.765 -5.170 1.00 0.00 H new ATOM 0 HB2 SER A 70 20.924 -2.010 -7.112 1.00 0.00 H new ATOM 0 HB3 SER A 70 20.613 -3.101 -5.776 1.00 0.00 H new ATOM 0 HG SER A 70 18.605 -2.616 -7.743 1.00 0.00 H new ATOM 1075 N TYR A 71 18.809 0.897 -6.526 1.00 0.00 N ATOM 1076 CA TYR A 71 18.230 1.898 -7.413 1.00 0.00 C ATOM 1077 C TYR A 71 19.205 3.047 -7.648 1.00 0.00 C ATOM 1078 O TYR A 71 19.190 4.046 -6.929 1.00 0.00 O ATOM 1079 CB TYR A 71 16.923 2.436 -6.826 1.00 0.00 C ATOM 1080 CG TYR A 71 15.695 1.695 -7.303 1.00 0.00 C ATOM 1081 CD1 TYR A 71 15.506 1.420 -8.652 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.722 1.271 -6.406 1.00 0.00 C ATOM 1083 CE1 TYR A 71 14.385 0.745 -9.094 1.00 0.00 C ATOM 1084 CE2 TYR A 71 13.599 0.594 -6.838 1.00 0.00 C ATOM 1085 CZ TYR A 71 13.434 0.333 -8.183 1.00 0.00 C ATOM 1086 OH TYR A 71 12.316 -0.340 -8.618 1.00 0.00 O ATOM 0 H TYR A 71 19.276 1.281 -5.705 1.00 0.00 H new ATOM 0 HA TYR A 71 18.021 1.420 -8.370 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.972 2.379 -5.739 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.825 3.490 -7.086 1.00 0.00 H new ATOM 0 HD1 TYR A 71 16.249 1.740 -9.368 1.00 0.00 H new ATOM 0 HD2 TYR A 71 14.846 1.475 -5.353 1.00 0.00 H new ATOM 0 HE1 TYR A 71 14.254 0.541 -10.146 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.853 0.270 -6.127 1.00 0.00 H new ATOM 0 HH TYR A 71 11.747 -0.560 -7.851 1.00 0.00 H new