USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= -0.0659 USER MOD Set 1.2: A 63 ASN : amide:sc= -0.139 X(o=-0.21,f=-0.066) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.27 K(o=-1.3,f=-2.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -117:sc= 1.31 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 51 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-2!) USER MOD Single : A 54 ASN : amide:sc=-0.00191 X(o=-0.0019,f=0) USER MOD Single : A 55 CYS SG : rot 69:sc= 0.179 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= 0.886 K(o=0.89,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.829 -5.779 10.837 1.00 0.00 N ATOM 162 CA GLU A 15 -8.789 -4.589 10.005 1.00 0.00 C ATOM 163 C GLU A 15 -7.423 -3.908 10.118 1.00 0.00 C ATOM 164 O GLU A 15 -6.924 -3.688 11.221 1.00 0.00 O ATOM 165 CB GLU A 15 -9.915 -3.622 10.375 1.00 0.00 C ATOM 166 CG GLU A 15 -9.640 -2.222 9.823 1.00 0.00 C ATOM 167 CD GLU A 15 -10.892 -1.636 9.167 1.00 0.00 C ATOM 168 OE1 GLU A 15 -11.265 -2.154 8.092 1.00 0.00 O ATOM 169 OE2 GLU A 15 -11.447 -0.683 9.755 1.00 0.00 O ATOM 0 HA GLU A 15 -8.939 -4.890 8.968 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.861 -3.993 9.981 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.017 -3.576 11.459 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.307 -1.568 10.629 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.830 -2.267 9.095 1.00 0.00 H new ATOM 174 N VAL A 16 -6.857 -3.594 8.962 1.00 0.00 N ATOM 175 CA VAL A 16 -5.558 -2.943 8.918 1.00 0.00 C ATOM 176 C VAL A 16 -5.605 -1.664 9.758 1.00 0.00 C ATOM 177 O VAL A 16 -6.431 -0.786 9.514 1.00 0.00 O ATOM 178 CB VAL A 16 -5.150 -2.689 7.466 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.103 -1.576 7.377 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.643 -3.972 6.806 1.00 0.00 C ATOM 0 H VAL A 16 -7.273 -3.778 8.049 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.792 -3.588 9.349 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.036 -2.360 6.922 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.830 -1.416 6.334 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.515 -0.655 7.790 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.217 -1.864 7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.360 -3.763 5.774 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.776 -4.344 7.352 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.431 -4.725 6.820 1.00 0.00 H new ATOM 190 N GLU A 17 -4.707 -1.601 10.730 1.00 0.00 N ATOM 191 CA GLU A 17 -4.635 -0.445 11.607 1.00 0.00 C ATOM 192 C GLU A 17 -3.853 0.685 10.934 1.00 0.00 C ATOM 193 O GLU A 17 -4.313 1.825 10.895 1.00 0.00 O ATOM 194 CB GLU A 17 -4.011 -0.816 12.955 1.00 0.00 C ATOM 195 CG GLU A 17 -3.435 0.418 13.651 1.00 0.00 C ATOM 196 CD GLU A 17 -2.982 0.083 15.074 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.739 -0.643 15.754 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.889 0.560 15.448 1.00 0.00 O ATOM 0 H GLU A 17 -4.024 -2.331 10.929 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.650 -0.095 11.797 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.764 -1.279 13.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.223 -1.554 12.804 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.591 0.803 13.078 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.186 1.207 13.681 1.00 0.00 H new ATOM 203 N ARG A 18 -2.685 0.329 10.422 1.00 0.00 N ATOM 204 CA ARG A 18 -1.835 1.298 9.751 1.00 0.00 C ATOM 205 C ARG A 18 -0.529 0.639 9.303 1.00 0.00 C ATOM 206 O ARG A 18 -0.195 -0.455 9.755 1.00 0.00 O ATOM 207 CB ARG A 18 -1.512 2.477 10.672 1.00 0.00 C ATOM 208 CG ARG A 18 -0.293 2.174 11.545 1.00 0.00 C ATOM 209 CD ARG A 18 0.001 3.333 12.498 1.00 0.00 C ATOM 210 NE ARG A 18 -1.137 3.528 13.426 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.254 4.566 14.265 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.304 5.510 14.298 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.320 4.658 15.071 1.00 0.00 N ATOM 0 H ARG A 18 -2.307 -0.617 10.458 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.377 1.668 8.880 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.323 3.369 10.074 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.372 2.694 11.305 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.469 1.263 12.118 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.575 1.990 10.912 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.910 3.128 13.063 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.178 4.246 11.929 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.879 2.828 13.426 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.508 5.438 13.685 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.393 6.300 14.936 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.042 3.938 15.046 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.410 5.448 15.710 1.00 0.00 H new ATOM 224 N ILE A 19 0.175 1.333 8.420 1.00 0.00 N ATOM 225 CA ILE A 19 1.436 0.828 7.905 1.00 0.00 C ATOM 226 C ILE A 19 2.585 1.383 8.750 1.00 0.00 C ATOM 227 O ILE A 19 2.665 2.589 8.980 1.00 0.00 O ATOM 228 CB ILE A 19 1.567 1.135 6.412 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.227 0.955 5.696 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.676 0.296 5.775 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.116 -0.529 5.542 1.00 0.00 C ATOM 0 H ILE A 19 -0.104 2.241 8.048 1.00 0.00 H new ATOM 0 HA ILE A 19 1.474 -0.258 7.988 1.00 0.00 H new ATOM 0 HB ILE A 19 1.852 2.181 6.302 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.560 1.458 6.258 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.269 1.426 4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.748 0.534 4.714 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.626 0.518 6.262 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.446 -0.763 5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.073 -0.630 5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.661 -1.024 4.959 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.181 -0.992 6.527 1.00 0.00 H new ATOM 242 N VAL A 20 3.445 0.476 9.191 1.00 0.00 N ATOM 243 CA VAL A 20 4.585 0.860 10.005 1.00 0.00 C ATOM 244 C VAL A 20 5.863 0.745 9.172 1.00 0.00 C ATOM 245 O VAL A 20 6.919 1.229 9.577 1.00 0.00 O ATOM 246 CB VAL A 20 4.625 0.016 11.280 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.533 0.900 12.526 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.518 -1.041 11.274 1.00 0.00 C ATOM 0 H VAL A 20 3.375 -0.523 9.000 1.00 0.00 H new ATOM 0 HA VAL A 20 4.496 1.899 10.321 1.00 0.00 H new ATOM 0 HB VAL A 20 5.583 -0.503 11.308 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.564 0.275 13.419 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.372 1.596 12.541 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.598 1.460 12.507 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.569 -1.627 12.192 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.547 -0.550 11.211 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.648 -1.700 10.415 1.00 0.00 H new ATOM 258 N ASP A 21 5.726 0.100 8.023 1.00 0.00 N ATOM 259 CA ASP A 21 6.857 -0.086 7.129 1.00 0.00 C ATOM 260 C ASP A 21 6.374 -0.731 5.829 1.00 0.00 C ATOM 261 O ASP A 21 5.187 -1.023 5.680 1.00 0.00 O ATOM 262 CB ASP A 21 7.907 -1.008 7.753 1.00 0.00 C ATOM 263 CG ASP A 21 9.316 -0.870 7.173 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.462 -0.072 6.222 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.215 -1.564 7.694 1.00 0.00 O ATOM 0 H ASP A 21 4.849 -0.301 7.690 1.00 0.00 H new ATOM 0 HA ASP A 21 7.302 0.891 6.941 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.951 -0.811 8.824 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.580 -2.041 7.632 1.00 0.00 H new ATOM 269 N LYS A 22 7.316 -0.936 4.921 1.00 0.00 N ATOM 270 CA LYS A 22 7.002 -1.542 3.638 1.00 0.00 C ATOM 271 C LYS A 22 8.301 -1.894 2.913 1.00 0.00 C ATOM 272 O LYS A 22 9.184 -1.050 2.767 1.00 0.00 O ATOM 273 CB LYS A 22 6.073 -0.633 2.830 1.00 0.00 C ATOM 274 CG LYS A 22 5.898 -1.157 1.403 1.00 0.00 C ATOM 275 CD LYS A 22 6.105 -0.038 0.379 1.00 0.00 C ATOM 276 CE LYS A 22 6.870 -0.548 -0.844 1.00 0.00 C ATOM 277 NZ LYS A 22 7.243 0.577 -1.729 1.00 0.00 N ATOM 0 H LYS A 22 8.298 -0.693 5.048 1.00 0.00 H new ATOM 0 HA LYS A 22 6.454 -2.474 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.101 -0.572 3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.481 0.378 2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.610 -1.961 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.901 -1.581 1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.138 0.359 0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.654 0.784 0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.766 -1.079 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.256 -1.262 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.761 0.213 -2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.383 1.067 -2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.847 1.244 -1.207 1.00 0.00 H new ATOM 287 N ARG A 23 8.378 -3.143 2.476 1.00 0.00 N ATOM 288 CA ARG A 23 9.555 -3.618 1.769 1.00 0.00 C ATOM 289 C ARG A 23 9.173 -4.723 0.782 1.00 0.00 C ATOM 290 O ARG A 23 8.000 -5.074 0.663 1.00 0.00 O ATOM 291 CB ARG A 23 10.604 -4.155 2.745 1.00 0.00 C ATOM 292 CG ARG A 23 11.702 -3.120 2.996 1.00 0.00 C ATOM 293 CD ARG A 23 12.673 -3.601 4.076 1.00 0.00 C ATOM 294 NE ARG A 23 13.728 -4.443 3.469 1.00 0.00 N ATOM 295 CZ ARG A 23 13.605 -5.758 3.248 1.00 0.00 C ATOM 296 NH1 ARG A 23 12.472 -6.391 3.581 1.00 0.00 N ATOM 297 NH2 ARG A 23 14.615 -6.441 2.692 1.00 0.00 N ATOM 0 H ARG A 23 7.644 -3.840 2.598 1.00 0.00 H new ATOM 0 HA ARG A 23 9.979 -2.773 1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.126 -4.419 3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.045 -5.068 2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.246 -2.931 2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.253 -2.175 3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.124 -2.745 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.134 -4.169 4.834 1.00 0.00 H new ATOM 0 HE ARG A 23 14.604 -3.993 3.202 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.703 -5.871 4.003 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.379 -7.393 3.412 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.477 -5.959 2.437 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.522 -7.443 2.524 1.00 0.00 H new ATOM 308 N LYS A 24 10.185 -5.239 0.101 1.00 0.00 N ATOM 309 CA LYS A 24 9.968 -6.297 -0.872 1.00 0.00 C ATOM 310 C LYS A 24 10.435 -7.629 -0.282 1.00 0.00 C ATOM 311 O LYS A 24 11.366 -7.664 0.519 1.00 0.00 O ATOM 312 CB LYS A 24 10.637 -5.945 -2.203 1.00 0.00 C ATOM 313 CG LYS A 24 10.234 -6.937 -3.297 1.00 0.00 C ATOM 314 CD LYS A 24 9.785 -6.205 -4.563 1.00 0.00 C ATOM 315 CE LYS A 24 10.884 -6.223 -5.627 1.00 0.00 C ATOM 316 NZ LYS A 24 11.985 -5.308 -5.251 1.00 0.00 N ATOM 0 H LYS A 24 11.156 -4.945 0.203 1.00 0.00 H new ATOM 0 HA LYS A 24 8.906 -6.401 -1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.355 -4.935 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.720 -5.951 -2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.076 -7.589 -3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.427 -7.574 -2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.884 -6.674 -4.958 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.527 -5.174 -4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.269 -7.236 -5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.470 -5.927 -6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.722 -5.332 -5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.617 -4.339 -5.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.391 -5.608 -4.342 1.00 0.00 H new ATOM 326 N ASN A 25 9.767 -8.692 -0.704 1.00 0.00 N ATOM 327 CA ASN A 25 10.102 -10.023 -0.227 1.00 0.00 C ATOM 328 C ASN A 25 11.375 -10.506 -0.926 1.00 0.00 C ATOM 329 O ASN A 25 11.945 -9.789 -1.747 1.00 0.00 O ATOM 330 CB ASN A 25 8.983 -11.020 -0.543 1.00 0.00 C ATOM 331 CG ASN A 25 8.538 -11.762 0.719 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.277 -11.904 1.680 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.293 -12.227 0.662 1.00 0.00 N ATOM 0 H ASN A 25 8.996 -8.659 -1.371 1.00 0.00 H new ATOM 0 HA ASN A 25 10.243 -9.968 0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.134 -10.493 -0.978 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.329 -11.737 -1.288 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.903 -12.738 1.454 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.729 -12.073 -0.174 1.00 0.00 H new ATOM 339 N LYS A 26 11.782 -11.716 -0.574 1.00 0.00 N ATOM 340 CA LYS A 26 12.977 -12.302 -1.158 1.00 0.00 C ATOM 341 C LYS A 26 12.700 -12.667 -2.617 1.00 0.00 C ATOM 342 O LYS A 26 13.576 -12.532 -3.471 1.00 0.00 O ATOM 343 CB LYS A 26 13.465 -13.480 -0.311 1.00 0.00 C ATOM 344 CG LYS A 26 14.956 -13.735 -0.532 1.00 0.00 C ATOM 345 CD LYS A 26 15.183 -14.645 -1.741 1.00 0.00 C ATOM 346 CE LYS A 26 14.720 -16.073 -1.445 1.00 0.00 C ATOM 347 NZ LYS A 26 15.882 -16.950 -1.176 1.00 0.00 N ATOM 0 H LYS A 26 11.306 -12.307 0.108 1.00 0.00 H new ATOM 0 HA LYS A 26 13.794 -11.580 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 26 13.280 -13.275 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.898 -14.375 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.472 -12.787 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.386 -14.193 0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.641 -14.254 -2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.241 -14.649 -2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.050 -16.073 -0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.153 -16.460 -2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.550 -17.915 -0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.507 -16.963 -2.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.407 -16.588 -0.354 1.00 0.00 H new ATOM 357 N LYS A 27 11.480 -13.122 -2.860 1.00 0.00 N ATOM 358 CA LYS A 27 11.078 -13.507 -4.201 1.00 0.00 C ATOM 359 C LYS A 27 10.927 -12.253 -5.063 1.00 0.00 C ATOM 360 O LYS A 27 11.293 -12.255 -6.237 1.00 0.00 O ATOM 361 CB LYS A 27 9.819 -14.376 -4.155 1.00 0.00 C ATOM 362 CG LYS A 27 10.163 -15.851 -4.373 1.00 0.00 C ATOM 363 CD LYS A 27 9.677 -16.330 -5.742 1.00 0.00 C ATOM 364 CE LYS A 27 10.229 -17.721 -6.065 1.00 0.00 C ATOM 365 NZ LYS A 27 9.128 -18.649 -6.406 1.00 0.00 N ATOM 0 H LYS A 27 10.756 -13.233 -2.150 1.00 0.00 H new ATOM 0 HA LYS A 27 11.847 -14.124 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.323 -14.253 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.117 -14.046 -4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.241 -15.992 -4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.706 -16.455 -3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.587 -16.355 -5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.990 -15.623 -6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.929 -17.656 -6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.785 -18.106 -5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.520 -19.588 -6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.475 -18.724 -5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.615 -18.289 -7.236 1.00 0.00 H new ATOM 375 N GLY A 28 10.386 -11.212 -4.447 1.00 0.00 N ATOM 376 CA GLY A 28 10.182 -9.952 -5.145 1.00 0.00 C ATOM 377 C GLY A 28 8.726 -9.496 -5.037 1.00 0.00 C ATOM 378 O GLY A 28 8.143 -9.034 -6.017 1.00 0.00 O ATOM 0 H GLY A 28 10.083 -11.214 -3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.838 -9.189 -4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.455 -10.065 -6.194 1.00 0.00 H new ATOM 382 N LYS A 29 8.181 -9.642 -3.838 1.00 0.00 N ATOM 383 CA LYS A 29 6.804 -9.249 -3.590 1.00 0.00 C ATOM 384 C LYS A 29 6.781 -8.075 -2.610 1.00 0.00 C ATOM 385 O LYS A 29 7.569 -8.033 -1.667 1.00 0.00 O ATOM 386 CB LYS A 29 5.980 -10.453 -3.128 1.00 0.00 C ATOM 387 CG LYS A 29 5.897 -11.515 -4.225 1.00 0.00 C ATOM 388 CD LYS A 29 4.851 -11.139 -5.277 1.00 0.00 C ATOM 389 CE LYS A 29 4.635 -12.283 -6.270 1.00 0.00 C ATOM 390 NZ LYS A 29 5.237 -11.952 -7.580 1.00 0.00 N ATOM 0 H LYS A 29 8.668 -10.027 -3.028 1.00 0.00 H new ATOM 0 HA LYS A 29 6.334 -8.904 -4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.430 -10.884 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.976 -10.128 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.871 -11.628 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.644 -12.479 -3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.908 -10.896 -4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.173 -10.245 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.079 -13.199 -5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.568 -12.471 -6.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.081 -12.739 -8.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.795 -11.089 -7.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.258 -11.795 -7.463 1.00 0.00 H new ATOM 400 N THR A 30 5.868 -7.150 -2.866 1.00 0.00 N ATOM 401 CA THR A 30 5.733 -5.977 -2.018 1.00 0.00 C ATOM 402 C THR A 30 5.023 -6.343 -0.712 1.00 0.00 C ATOM 403 O THR A 30 3.970 -6.979 -0.731 1.00 0.00 O ATOM 404 CB THR A 30 5.008 -4.894 -2.820 1.00 0.00 C ATOM 405 OG1 THR A 30 5.911 -4.585 -3.878 1.00 0.00 O ATOM 406 CG2 THR A 30 4.877 -3.581 -2.046 1.00 0.00 C ATOM 0 H THR A 30 5.214 -7.189 -3.648 1.00 0.00 H new ATOM 0 HA THR A 30 6.708 -5.587 -1.725 1.00 0.00 H new ATOM 0 HB THR A 30 4.016 -5.251 -3.099 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.520 -3.891 -4.450 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.355 -2.847 -2.660 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.313 -3.754 -1.129 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.869 -3.205 -1.796 1.00 0.00 H new ATOM 414 N GLU A 31 5.629 -5.927 0.390 1.00 0.00 N ATOM 415 CA GLU A 31 5.068 -6.204 1.702 1.00 0.00 C ATOM 416 C GLU A 31 4.982 -4.916 2.524 1.00 0.00 C ATOM 417 O GLU A 31 5.883 -4.080 2.471 1.00 0.00 O ATOM 418 CB GLU A 31 5.887 -7.267 2.435 1.00 0.00 C ATOM 419 CG GLU A 31 5.880 -8.591 1.667 1.00 0.00 C ATOM 420 CD GLU A 31 6.354 -9.743 2.554 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.586 -9.942 2.616 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.473 -10.400 3.151 1.00 0.00 O ATOM 0 H GLU A 31 6.503 -5.400 0.402 1.00 0.00 H new ATOM 0 HA GLU A 31 4.060 -6.597 1.569 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.913 -6.920 2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.480 -7.420 3.434 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.874 -8.798 1.302 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.526 -8.511 0.793 1.00 0.00 H new ATOM 427 N TYR A 32 3.890 -4.796 3.264 1.00 0.00 N ATOM 428 CA TYR A 32 3.674 -3.624 4.096 1.00 0.00 C ATOM 429 C TYR A 32 3.489 -4.020 5.562 1.00 0.00 C ATOM 430 O TYR A 32 2.658 -4.869 5.880 1.00 0.00 O ATOM 431 CB TYR A 32 2.384 -2.978 3.588 1.00 0.00 C ATOM 432 CG TYR A 32 2.561 -2.156 2.309 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.949 -0.834 2.388 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.334 -2.737 1.078 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.116 -0.060 1.184 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.501 -1.964 -0.125 1.00 0.00 C ATOM 437 CZ TYR A 32 2.883 -0.663 -0.012 1.00 0.00 C ATOM 438 OH TYR A 32 3.041 0.068 -1.149 1.00 0.00 O ATOM 0 H TYR A 32 3.145 -5.491 3.305 1.00 0.00 H new ATOM 0 HA TYR A 32 4.529 -2.950 4.040 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.646 -3.759 3.406 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.981 -2.333 4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.127 -0.380 3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.031 -3.772 1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.419 0.975 1.231 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.327 -2.407 -1.095 1.00 0.00 H new ATOM 0 HH TYR A 32 2.842 -0.492 -1.928 1.00 0.00 H new ATOM 447 N LEU A 33 4.278 -3.385 6.417 1.00 0.00 N ATOM 448 CA LEU A 33 4.211 -3.659 7.842 1.00 0.00 C ATOM 449 C LEU A 33 2.938 -3.036 8.419 1.00 0.00 C ATOM 450 O LEU A 33 2.835 -1.815 8.527 1.00 0.00 O ATOM 451 CB LEU A 33 5.492 -3.195 8.538 1.00 0.00 C ATOM 452 CG LEU A 33 5.658 -3.628 9.996 1.00 0.00 C ATOM 453 CD1 LEU A 33 6.045 -5.104 10.089 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.657 -2.726 10.725 1.00 0.00 C ATOM 0 H LEU A 33 4.967 -2.682 6.150 1.00 0.00 H new ATOM 0 HA LEU A 33 4.149 -4.733 8.020 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.345 -3.566 7.970 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.531 -2.106 8.496 1.00 0.00 H new ATOM 0 HG LEU A 33 4.697 -3.516 10.497 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.157 -5.386 11.136 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.267 -5.714 9.630 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.988 -5.266 9.567 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.757 -3.055 11.759 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.627 -2.783 10.231 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.300 -1.696 10.705 1.00 0.00 H new ATOM 465 N VAL A 34 2.001 -3.903 8.774 1.00 0.00 N ATOM 466 CA VAL A 34 0.739 -3.453 9.336 1.00 0.00 C ATOM 467 C VAL A 34 0.517 -4.134 10.688 1.00 0.00 C ATOM 468 O VAL A 34 0.771 -5.329 10.835 1.00 0.00 O ATOM 469 CB VAL A 34 -0.396 -3.708 8.344 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.086 -4.914 7.454 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.729 -3.893 9.072 1.00 0.00 C ATOM 0 H VAL A 34 2.091 -4.915 8.683 1.00 0.00 H new ATOM 0 HA VAL A 34 0.761 -2.378 9.513 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.483 -2.831 7.702 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.909 -5.074 6.758 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.831 -4.728 6.895 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.041 -5.801 8.075 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.520 -4.073 8.343 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.659 -4.744 9.749 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.960 -2.994 9.643 1.00 0.00 H new ATOM 481 N ARG A 35 0.044 -3.345 11.641 1.00 0.00 N ATOM 482 CA ARG A 35 -0.216 -3.857 12.977 1.00 0.00 C ATOM 483 C ARG A 35 -1.600 -4.506 13.036 1.00 0.00 C ATOM 484 O ARG A 35 -2.342 -4.483 12.055 1.00 0.00 O ATOM 485 CB ARG A 35 -0.139 -2.740 14.019 1.00 0.00 C ATOM 486 CG ARG A 35 1.300 -2.253 14.197 1.00 0.00 C ATOM 487 CD ARG A 35 1.798 -2.520 15.619 1.00 0.00 C ATOM 488 NE ARG A 35 1.221 -1.528 16.553 1.00 0.00 N ATOM 489 CZ ARG A 35 1.750 -0.319 16.785 1.00 0.00 C ATOM 490 NH1 ARG A 35 2.872 0.054 16.153 1.00 0.00 N ATOM 491 NH2 ARG A 35 1.159 0.517 17.648 1.00 0.00 N ATOM 0 H ARG A 35 -0.166 -2.355 11.515 1.00 0.00 H new ATOM 0 HA ARG A 35 0.548 -4.601 13.202 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.773 -1.908 13.712 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.525 -3.100 14.973 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.949 -2.756 13.480 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.355 -1.186 13.983 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.519 -3.527 15.928 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.886 -2.468 15.648 1.00 0.00 H new ATOM 0 HE ARG A 35 0.367 -1.780 17.051 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.323 -0.583 15.496 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.275 0.974 16.329 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.306 0.234 18.129 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.562 1.437 17.824 1.00 0.00 H new ATOM 502 N TRP A 36 -1.904 -5.070 14.196 1.00 0.00 N ATOM 503 CA TRP A 36 -3.186 -5.725 14.396 1.00 0.00 C ATOM 504 C TRP A 36 -3.420 -5.856 15.902 1.00 0.00 C ATOM 505 O TRP A 36 -2.471 -5.842 16.685 1.00 0.00 O ATOM 506 CB TRP A 36 -3.236 -7.068 13.664 1.00 0.00 C ATOM 507 CG TRP A 36 -2.453 -7.089 12.350 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.148 -7.337 12.170 1.00 0.00 C ATOM 509 CD2 TRP A 36 -2.983 -6.843 11.030 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.800 -7.268 10.836 1.00 0.00 N ATOM 511 CE2 TRP A 36 -1.950 -6.958 10.121 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.290 -6.531 10.617 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.118 -6.779 8.743 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.441 -6.356 9.236 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.412 -6.468 8.308 1.00 0.00 C ATOM 0 H TRP A 36 -1.285 -5.087 15.007 1.00 0.00 H new ATOM 0 HA TRP A 36 -3.994 -5.131 13.969 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.843 -7.844 14.322 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.276 -7.320 13.459 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.456 -7.562 12.968 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.131 -7.417 10.447 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.113 -6.434 11.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.294 -6.876 8.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.427 -6.117 8.865 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.610 -6.316 7.257 1.00 0.00 H new ATOM 525 N LYS A 37 -4.688 -5.979 16.263 1.00 0.00 N ATOM 526 CA LYS A 37 -5.059 -6.112 17.662 1.00 0.00 C ATOM 527 C LYS A 37 -4.500 -7.426 18.210 1.00 0.00 C ATOM 528 O LYS A 37 -4.233 -8.356 17.451 1.00 0.00 O ATOM 529 CB LYS A 37 -6.574 -5.970 17.831 1.00 0.00 C ATOM 530 CG LYS A 37 -6.938 -4.584 18.367 1.00 0.00 C ATOM 531 CD LYS A 37 -6.424 -4.398 19.796 1.00 0.00 C ATOM 532 CE LYS A 37 -6.064 -2.934 20.063 1.00 0.00 C ATOM 533 NZ LYS A 37 -5.100 -2.832 21.181 1.00 0.00 N ATOM 0 H LYS A 37 -5.472 -5.989 15.611 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.619 -5.307 18.251 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.067 -6.135 16.873 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.941 -6.736 18.514 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.512 -3.817 17.721 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.020 -4.454 18.346 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.185 -4.724 20.505 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.548 -5.027 19.956 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.636 -2.489 19.165 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.966 -2.369 20.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.867 -1.832 21.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.521 -3.238 22.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.233 -3.354 20.941 1.00 0.00 H new ATOM 543 N GLY A 38 -4.339 -7.461 19.525 1.00 0.00 N ATOM 544 CA GLY A 38 -3.816 -8.645 20.183 1.00 0.00 C ATOM 545 C GLY A 38 -2.290 -8.698 20.088 1.00 0.00 C ATOM 546 O GLY A 38 -1.607 -8.872 21.096 1.00 0.00 O ATOM 0 H GLY A 38 -4.562 -6.688 20.152 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.119 -8.647 21.230 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.243 -9.538 19.726 1.00 0.00 H new ATOM 550 N TYR A 39 -1.799 -8.542 18.867 1.00 0.00 N ATOM 551 CA TYR A 39 -0.367 -8.569 18.627 1.00 0.00 C ATOM 552 C TYR A 39 0.238 -7.169 18.756 1.00 0.00 C ATOM 553 O TYR A 39 -0.365 -6.188 18.325 1.00 0.00 O ATOM 554 CB TYR A 39 -0.190 -9.058 17.188 1.00 0.00 C ATOM 555 CG TYR A 39 -0.953 -10.345 16.870 1.00 0.00 C ATOM 556 CD1 TYR A 39 -0.630 -11.518 17.521 1.00 0.00 C ATOM 557 CD2 TYR A 39 -1.964 -10.333 15.930 1.00 0.00 C ATOM 558 CE1 TYR A 39 -1.349 -12.729 17.221 1.00 0.00 C ATOM 559 CE2 TYR A 39 -2.682 -11.544 15.630 1.00 0.00 C ATOM 560 CZ TYR A 39 -2.340 -12.682 16.291 1.00 0.00 C ATOM 561 OH TYR A 39 -3.018 -13.826 16.008 1.00 0.00 O ATOM 0 H TYR A 39 -2.368 -8.396 18.033 1.00 0.00 H new ATOM 0 HA TYR A 39 0.131 -9.213 19.352 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.520 -8.274 16.506 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.871 -9.220 16.998 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.162 -11.528 18.255 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.216 -9.415 15.420 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.107 -13.654 17.723 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.475 -11.549 14.896 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.698 -13.643 15.326 1.00 0.00 H new ATOM 570 N ASP A 40 1.420 -7.122 19.350 1.00 0.00 N ATOM 571 CA ASP A 40 2.112 -5.860 19.541 1.00 0.00 C ATOM 572 C ASP A 40 3.086 -5.636 18.382 1.00 0.00 C ATOM 573 O ASP A 40 3.305 -6.533 17.569 1.00 0.00 O ATOM 574 CB ASP A 40 2.918 -5.864 20.841 1.00 0.00 C ATOM 575 CG ASP A 40 2.083 -5.953 22.120 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.565 -7.060 22.383 1.00 0.00 O ATOM 577 OD2 ASP A 40 1.981 -4.914 22.805 1.00 0.00 O ATOM 0 H ASP A 40 1.917 -7.939 19.706 1.00 0.00 H new ATOM 0 HA ASP A 40 1.363 -5.069 19.583 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.611 -6.705 20.818 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.520 -4.956 20.880 1.00 0.00 H new ATOM 581 N SER A 41 3.644 -4.435 18.343 1.00 0.00 N ATOM 582 CA SER A 41 4.589 -4.083 17.298 1.00 0.00 C ATOM 583 C SER A 41 5.607 -5.208 17.111 1.00 0.00 C ATOM 584 O SER A 41 5.755 -5.742 16.012 1.00 0.00 O ATOM 585 CB SER A 41 5.304 -2.769 17.621 1.00 0.00 C ATOM 586 OG SER A 41 6.168 -2.358 16.565 1.00 0.00 O ATOM 0 H SER A 41 3.459 -3.693 19.019 1.00 0.00 H new ATOM 0 HA SER A 41 4.035 -3.945 16.369 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.565 -1.990 17.808 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.882 -2.887 18.538 1.00 0.00 H new ATOM 0 HG SER A 41 6.604 -1.515 16.809 1.00 0.00 H new ATOM 591 N GLU A 42 6.283 -5.539 18.201 1.00 0.00 N ATOM 592 CA GLU A 42 7.283 -6.592 18.171 1.00 0.00 C ATOM 593 C GLU A 42 6.696 -7.865 17.557 1.00 0.00 C ATOM 594 O GLU A 42 7.434 -8.729 17.086 1.00 0.00 O ATOM 595 CB GLU A 42 7.835 -6.865 19.572 1.00 0.00 C ATOM 596 CG GLU A 42 8.731 -5.716 20.042 1.00 0.00 C ATOM 597 CD GLU A 42 9.560 -6.130 21.259 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.442 -6.996 21.077 1.00 0.00 O ATOM 599 OE2 GLU A 42 9.293 -5.569 22.344 1.00 0.00 O ATOM 0 H GLU A 42 6.158 -5.096 19.111 1.00 0.00 H new ATOM 0 HA GLU A 42 8.113 -6.259 17.547 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.010 -6.998 20.272 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.403 -7.795 19.568 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.394 -5.412 19.232 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.117 -4.851 20.293 1.00 0.00 H new ATOM 604 N ASP A 43 5.374 -7.940 17.582 1.00 0.00 N ATOM 605 CA ASP A 43 4.679 -9.092 17.034 1.00 0.00 C ATOM 606 C ASP A 43 3.878 -8.660 15.804 1.00 0.00 C ATOM 607 O ASP A 43 2.736 -9.082 15.622 1.00 0.00 O ATOM 608 CB ASP A 43 3.701 -9.682 18.051 1.00 0.00 C ATOM 609 CG ASP A 43 4.348 -10.504 19.168 1.00 0.00 C ATOM 610 OD1 ASP A 43 5.589 -10.412 19.294 1.00 0.00 O ATOM 611 OD2 ASP A 43 3.588 -11.204 19.871 1.00 0.00 O ATOM 0 H ASP A 43 4.765 -7.221 17.973 1.00 0.00 H new ATOM 0 HA ASP A 43 5.425 -9.843 16.774 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.133 -8.868 18.502 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.987 -10.314 17.522 1.00 0.00 H new ATOM 615 N ASP A 44 4.506 -7.826 14.990 1.00 0.00 N ATOM 616 CA ASP A 44 3.867 -7.333 13.782 1.00 0.00 C ATOM 617 C ASP A 44 4.044 -8.358 12.661 1.00 0.00 C ATOM 618 O ASP A 44 4.714 -9.374 12.843 1.00 0.00 O ATOM 619 CB ASP A 44 4.497 -6.017 13.322 1.00 0.00 C ATOM 620 CG ASP A 44 6.027 -6.007 13.297 1.00 0.00 C ATOM 621 OD1 ASP A 44 6.597 -7.082 13.013 1.00 0.00 O ATOM 622 OD2 ASP A 44 6.591 -4.923 13.562 1.00 0.00 O ATOM 0 H ASP A 44 5.453 -7.478 15.143 1.00 0.00 H new ATOM 0 HA ASP A 44 2.812 -7.170 14.003 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.131 -5.786 12.322 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.154 -5.218 13.979 1.00 0.00 H new ATOM 626 N THR A 45 3.432 -8.058 11.525 1.00 0.00 N ATOM 627 CA THR A 45 3.514 -8.941 10.374 1.00 0.00 C ATOM 628 C THR A 45 3.763 -8.133 9.099 1.00 0.00 C ATOM 629 O THR A 45 3.662 -6.908 9.106 1.00 0.00 O ATOM 630 CB THR A 45 2.232 -9.774 10.325 1.00 0.00 C ATOM 631 OG1 THR A 45 1.197 -8.810 10.153 1.00 0.00 O ATOM 632 CG2 THR A 45 1.908 -10.431 11.669 1.00 0.00 C ATOM 0 H THR A 45 2.877 -7.215 11.377 1.00 0.00 H new ATOM 0 HA THR A 45 4.359 -9.624 10.459 1.00 0.00 H new ATOM 0 HB THR A 45 2.329 -10.543 9.559 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.597 -8.832 10.928 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.989 -11.010 11.579 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.726 -11.091 11.958 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.778 -9.660 12.429 1.00 0.00 H new ATOM 640 N TRP A 46 4.084 -8.855 8.034 1.00 0.00 N ATOM 641 CA TRP A 46 4.348 -8.220 6.753 1.00 0.00 C ATOM 642 C TRP A 46 3.315 -8.735 5.749 1.00 0.00 C ATOM 643 O TRP A 46 3.439 -9.848 5.241 1.00 0.00 O ATOM 644 CB TRP A 46 5.790 -8.466 6.307 1.00 0.00 C ATOM 645 CG TRP A 46 6.830 -7.662 7.090 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.382 -7.958 8.275 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.425 -6.408 6.693 1.00 0.00 C ATOM 648 NE1 TRP A 46 8.284 -6.991 8.669 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.311 -6.019 7.677 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.220 -5.629 5.541 1.00 0.00 C ATOM 651 CZ2 TRP A 46 9.064 -4.840 7.607 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.980 -4.454 5.487 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.876 -4.048 6.468 1.00 0.00 C ATOM 0 H TRP A 46 4.167 -9.872 8.032 1.00 0.00 H new ATOM 0 HA TRP A 46 4.248 -7.137 6.830 1.00 0.00 H new ATOM 0 HB2 TRP A 46 6.015 -9.528 6.409 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.879 -8.222 5.248 1.00 0.00 H new ATOM 0 HD1 TRP A 46 7.150 -8.843 8.849 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.830 -6.990 9.530 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.531 -5.914 4.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.753 -4.557 8.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.861 -3.819 4.622 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.425 -3.125 6.352 1.00 0.00 H new ATOM 663 N GLU A 47 2.319 -7.900 5.491 1.00 0.00 N ATOM 664 CA GLU A 47 1.266 -8.256 4.556 1.00 0.00 C ATOM 665 C GLU A 47 1.519 -7.602 3.196 1.00 0.00 C ATOM 666 O GLU A 47 1.848 -6.419 3.124 1.00 0.00 O ATOM 667 CB GLU A 47 -0.108 -7.868 5.105 1.00 0.00 C ATOM 668 CG GLU A 47 -0.583 -8.871 6.156 1.00 0.00 C ATOM 669 CD GLU A 47 -1.134 -10.137 5.498 1.00 0.00 C ATOM 670 OE1 GLU A 47 -0.422 -10.677 4.622 1.00 0.00 O ATOM 671 OE2 GLU A 47 -2.253 -10.538 5.884 1.00 0.00 O ATOM 0 H GLU A 47 2.219 -6.977 5.914 1.00 0.00 H new ATOM 0 HA GLU A 47 1.275 -9.338 4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.060 -6.872 5.544 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.829 -7.822 4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.245 -9.131 6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.354 -8.415 6.777 1.00 0.00 H new ATOM 676 N PRO A 48 1.353 -8.423 2.124 1.00 0.00 N ATOM 677 CA PRO A 48 1.559 -7.936 0.771 1.00 0.00 C ATOM 678 C PRO A 48 0.393 -7.054 0.321 1.00 0.00 C ATOM 679 O PRO A 48 -0.760 -7.329 0.649 1.00 0.00 O ATOM 680 CB PRO A 48 1.719 -9.187 -0.077 1.00 0.00 C ATOM 681 CG PRO A 48 1.135 -10.325 0.745 1.00 0.00 C ATOM 682 CD PRO A 48 0.964 -9.829 2.173 1.00 0.00 C ATOM 0 HA PRO A 48 2.437 -7.296 0.684 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.196 -9.084 -1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.768 -9.371 -0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.176 -10.641 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.794 -11.193 0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.066 -9.944 2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.592 -10.390 2.865 1.00 0.00 H new ATOM 687 N GLU A 49 0.734 -6.012 -0.423 1.00 0.00 N ATOM 688 CA GLU A 49 -0.270 -5.087 -0.921 1.00 0.00 C ATOM 689 C GLU A 49 -1.451 -5.857 -1.517 1.00 0.00 C ATOM 690 O GLU A 49 -2.604 -5.589 -1.182 1.00 0.00 O ATOM 691 CB GLU A 49 0.330 -4.124 -1.947 1.00 0.00 C ATOM 692 CG GLU A 49 -0.319 -2.743 -1.849 1.00 0.00 C ATOM 693 CD GLU A 49 -0.937 -2.332 -3.188 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.510 -3.227 -3.848 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.822 -1.133 -3.522 1.00 0.00 O ATOM 0 H GLU A 49 1.692 -5.788 -0.693 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.634 -4.492 -0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.404 -4.037 -1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.191 -4.524 -2.951 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.088 -2.753 -1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.426 -2.007 -1.547 1.00 0.00 H new ATOM 700 N GLN A 50 -1.122 -6.798 -2.391 1.00 0.00 N ATOM 701 CA GLN A 50 -2.141 -7.607 -3.037 1.00 0.00 C ATOM 702 C GLN A 50 -3.091 -8.198 -1.993 1.00 0.00 C ATOM 703 O GLN A 50 -4.241 -8.509 -2.300 1.00 0.00 O ATOM 704 CB GLN A 50 -1.506 -8.710 -3.887 1.00 0.00 C ATOM 705 CG GLN A 50 -2.578 -9.562 -4.570 1.00 0.00 C ATOM 706 CD GLN A 50 -2.113 -10.024 -5.952 1.00 0.00 C ATOM 707 OE1 GLN A 50 -0.988 -10.454 -6.145 1.00 0.00 O ATOM 708 NE2 GLN A 50 -3.039 -9.913 -6.900 1.00 0.00 N ATOM 0 H GLN A 50 -0.165 -7.018 -2.666 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.719 -6.966 -3.703 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.856 -8.265 -4.640 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.879 -9.343 -3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.807 -10.429 -3.951 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.499 -8.986 -4.666 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.962 -9.545 -6.671 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.826 -10.196 -7.856 1.00 0.00 H new ATOM 715 N HIS A 51 -2.576 -8.333 -0.780 1.00 0.00 N ATOM 716 CA HIS A 51 -3.364 -8.880 0.311 1.00 0.00 C ATOM 717 C HIS A 51 -4.073 -7.744 1.051 1.00 0.00 C ATOM 718 O HIS A 51 -5.120 -7.954 1.662 1.00 0.00 O ATOM 719 CB HIS A 51 -2.495 -9.736 1.234 1.00 0.00 C ATOM 720 CG HIS A 51 -2.152 -11.094 0.668 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.771 -12.162 1.462 1.00 0.00 N ATOM 722 CD2 HIS A 51 -2.137 -11.546 -0.619 1.00 0.00 C ATOM 723 CE1 HIS A 51 -1.539 -13.204 0.677 1.00 0.00 C ATOM 724 NE2 HIS A 51 -1.766 -12.820 -0.612 1.00 0.00 N ATOM 0 H HIS A 51 -1.622 -8.073 -0.529 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.131 -9.543 -0.088 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.571 -9.199 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.013 -9.870 2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.385 -10.965 -1.495 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.225 -14.185 1.001 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.667 -13.414 -1.435 1.00 0.00 H new ATOM 731 N LEU A 52 -3.475 -6.564 0.972 1.00 0.00 N ATOM 732 CA LEU A 52 -4.037 -5.395 1.627 1.00 0.00 C ATOM 733 C LEU A 52 -5.077 -4.751 0.708 1.00 0.00 C ATOM 734 O LEU A 52 -5.001 -3.558 0.417 1.00 0.00 O ATOM 735 CB LEU A 52 -2.925 -4.439 2.062 1.00 0.00 C ATOM 736 CG LEU A 52 -1.952 -4.976 3.114 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.728 -4.067 3.243 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.656 -5.184 4.456 1.00 0.00 C ATOM 0 H LEU A 52 -2.607 -6.393 0.464 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.555 -5.683 2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.353 -4.153 1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.385 -3.531 2.452 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.595 -5.951 2.783 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.053 -4.471 3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.212 -4.014 2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.047 -3.068 3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.942 -5.566 5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.060 -4.234 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.468 -5.900 4.334 1.00 0.00 H new ATOM 749 N VAL A 53 -6.024 -5.569 0.274 1.00 0.00 N ATOM 750 CA VAL A 53 -7.078 -5.095 -0.607 1.00 0.00 C ATOM 751 C VAL A 53 -8.000 -4.153 0.171 1.00 0.00 C ATOM 752 O VAL A 53 -8.273 -4.378 1.349 1.00 0.00 O ATOM 753 CB VAL A 53 -7.819 -6.282 -1.224 1.00 0.00 C ATOM 754 CG1 VAL A 53 -6.865 -7.452 -1.476 1.00 0.00 C ATOM 755 CG2 VAL A 53 -8.994 -6.712 -0.345 1.00 0.00 C ATOM 0 H VAL A 53 -6.084 -6.558 0.516 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.656 -4.527 -1.436 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.220 -5.963 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.417 -8.283 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -6.077 -7.138 -2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.421 -7.769 -0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -9.504 -7.558 -0.807 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.625 -7.004 0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -9.692 -5.882 -0.239 1.00 0.00 H new ATOM 765 N ASN A 54 -8.456 -3.118 -0.521 1.00 0.00 N ATOM 766 CA ASN A 54 -9.342 -2.143 0.090 1.00 0.00 C ATOM 767 C ASN A 54 -8.642 -1.506 1.293 1.00 0.00 C ATOM 768 O ASN A 54 -9.293 -0.916 2.153 1.00 0.00 O ATOM 769 CB ASN A 54 -10.630 -2.803 0.588 1.00 0.00 C ATOM 770 CG ASN A 54 -11.783 -2.560 -0.388 1.00 0.00 C ATOM 771 OD1 ASN A 54 -12.341 -1.478 -0.475 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.108 -3.624 -1.117 1.00 0.00 N ATOM 0 H ASN A 54 -8.228 -2.934 -1.498 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.588 -1.394 -0.663 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.471 -3.875 0.709 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.890 -2.407 1.570 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -12.865 -3.564 -1.798 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.601 -4.500 -0.995 1.00 0.00 H new ATOM 778 N CYS A 55 -7.325 -1.649 1.313 1.00 0.00 N ATOM 779 CA CYS A 55 -6.530 -1.095 2.396 1.00 0.00 C ATOM 780 C CYS A 55 -5.529 -0.104 1.799 1.00 0.00 C ATOM 781 O CYS A 55 -4.622 0.360 2.490 1.00 0.00 O ATOM 782 CB CYS A 55 -5.834 -2.193 3.205 1.00 0.00 C ATOM 783 SG CYS A 55 -7.065 -3.120 4.191 1.00 0.00 S ATOM 0 H CYS A 55 -6.789 -2.140 0.597 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.180 -0.574 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.307 -2.872 2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.086 -1.752 3.864 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.823 -3.816 3.396 1.00 0.00 H new ATOM 788 N GLU A 56 -5.726 0.191 0.523 1.00 0.00 N ATOM 789 CA GLU A 56 -4.852 1.118 -0.175 1.00 0.00 C ATOM 790 C GLU A 56 -4.808 2.460 0.558 1.00 0.00 C ATOM 791 O GLU A 56 -3.779 3.134 0.565 1.00 0.00 O ATOM 792 CB GLU A 56 -5.294 1.301 -1.628 1.00 0.00 C ATOM 793 CG GLU A 56 -4.276 0.692 -2.593 1.00 0.00 C ATOM 794 CD GLU A 56 -4.716 0.880 -4.046 1.00 0.00 C ATOM 795 OE1 GLU A 56 -4.359 1.934 -4.615 1.00 0.00 O ATOM 796 OE2 GLU A 56 -5.400 -0.034 -4.556 1.00 0.00 O ATOM 0 H GLU A 56 -6.479 -0.196 -0.046 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.846 0.699 -0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.267 0.833 -1.777 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.415 2.363 -1.844 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.302 1.158 -2.441 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.158 -0.370 -2.380 1.00 0.00 H new ATOM 801 N GLU A 57 -5.938 2.808 1.158 1.00 0.00 N ATOM 802 CA GLU A 57 -6.041 4.057 1.892 1.00 0.00 C ATOM 803 C GLU A 57 -4.811 4.253 2.782 1.00 0.00 C ATOM 804 O GLU A 57 -3.993 5.135 2.530 1.00 0.00 O ATOM 805 CB GLU A 57 -7.328 4.103 2.718 1.00 0.00 C ATOM 806 CG GLU A 57 -7.420 5.404 3.518 1.00 0.00 C ATOM 807 CD GLU A 57 -8.253 6.448 2.773 1.00 0.00 C ATOM 808 OE1 GLU A 57 -7.938 6.683 1.586 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.184 6.989 3.407 1.00 0.00 O ATOM 0 H GLU A 57 -6.789 2.246 1.150 1.00 0.00 H new ATOM 0 HA GLU A 57 -6.080 4.876 1.174 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.191 4.016 2.058 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.359 3.251 3.397 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.866 5.205 4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.419 5.795 3.700 1.00 0.00 H new ATOM 814 N TYR A 58 -4.721 3.416 3.805 1.00 0.00 N ATOM 815 CA TYR A 58 -3.605 3.486 4.733 1.00 0.00 C ATOM 816 C TYR A 58 -2.271 3.522 3.986 1.00 0.00 C ATOM 817 O TYR A 58 -1.424 4.369 4.261 1.00 0.00 O ATOM 818 CB TYR A 58 -3.673 2.207 5.571 1.00 0.00 C ATOM 819 CG TYR A 58 -5.045 1.945 6.197 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.570 2.838 7.108 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.757 0.815 5.849 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.861 2.591 7.697 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.048 0.568 6.438 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.536 1.468 7.332 1.00 0.00 C ATOM 825 OH TYR A 58 -8.754 1.235 7.889 1.00 0.00 O ATOM 0 H TYR A 58 -5.403 2.686 4.012 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.668 4.388 5.341 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.404 1.358 4.942 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.928 2.265 6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.013 3.722 7.380 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.346 0.116 5.135 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.283 3.282 8.412 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.615 -0.313 6.175 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.121 0.398 7.535 1.00 0.00 H new ATOM 834 N ILE A 59 -2.126 2.591 3.054 1.00 0.00 N ATOM 835 CA ILE A 59 -0.910 2.506 2.265 1.00 0.00 C ATOM 836 C ILE A 59 -0.612 3.872 1.645 1.00 0.00 C ATOM 837 O ILE A 59 0.444 4.453 1.892 1.00 0.00 O ATOM 838 CB ILE A 59 -1.015 1.375 1.239 1.00 0.00 C ATOM 839 CG1 ILE A 59 -1.212 0.023 1.930 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.196 1.369 0.304 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.642 -1.047 0.926 1.00 0.00 C ATOM 0 H ILE A 59 -2.831 1.889 2.828 1.00 0.00 H new ATOM 0 HA ILE A 59 -0.061 2.252 2.900 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.897 1.553 0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.284 -0.280 2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.965 0.117 2.712 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.096 0.556 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.250 2.319 -0.228 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.106 1.228 0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.775 -1.998 1.442 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.582 -0.752 0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.875 -1.155 0.159 1.00 0.00 H new ATOM 852 N HIS A 60 -1.561 4.346 0.852 1.00 0.00 N ATOM 853 CA HIS A 60 -1.413 5.634 0.195 1.00 0.00 C ATOM 854 C HIS A 60 -0.888 6.663 1.197 1.00 0.00 C ATOM 855 O HIS A 60 0.097 7.352 0.928 1.00 0.00 O ATOM 856 CB HIS A 60 -2.727 6.063 -0.462 1.00 0.00 C ATOM 857 CG HIS A 60 -2.913 5.534 -1.863 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.599 6.272 -2.991 1.00 0.00 N ATOM 859 CD2 HIS A 60 -3.386 4.333 -2.307 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.874 5.539 -4.061 1.00 0.00 C ATOM 861 NE2 HIS A 60 -3.362 4.338 -3.635 1.00 0.00 N ATOM 0 H HIS A 60 -2.435 3.862 0.649 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.681 5.555 -0.609 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.558 5.725 0.157 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.771 7.152 -0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.723 3.517 -1.684 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.736 5.840 -5.089 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.659 3.570 -4.237 1.00 0.00 H new ATOM 868 N ASP A 61 -1.567 6.738 2.332 1.00 0.00 N ATOM 869 CA ASP A 61 -1.180 7.672 3.376 1.00 0.00 C ATOM 870 C ASP A 61 0.260 7.384 3.805 1.00 0.00 C ATOM 871 O ASP A 61 1.096 8.286 3.829 1.00 0.00 O ATOM 872 CB ASP A 61 -2.078 7.526 4.606 1.00 0.00 C ATOM 873 CG ASP A 61 -2.331 8.822 5.379 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.643 9.816 5.062 1.00 0.00 O ATOM 875 OD2 ASP A 61 -3.205 8.788 6.272 1.00 0.00 O ATOM 0 H ASP A 61 -2.383 6.167 2.552 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.276 8.682 2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.037 7.116 4.290 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.627 6.799 5.282 1.00 0.00 H new ATOM 879 N PHE A 62 0.505 6.124 4.133 1.00 0.00 N ATOM 880 CA PHE A 62 1.829 5.705 4.559 1.00 0.00 C ATOM 881 C PHE A 62 2.879 6.040 3.497 1.00 0.00 C ATOM 882 O PHE A 62 3.988 6.459 3.825 1.00 0.00 O ATOM 883 CB PHE A 62 1.780 4.188 4.750 1.00 0.00 C ATOM 884 CG PHE A 62 3.154 3.514 4.739 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.690 3.081 3.566 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.839 3.348 5.902 1.00 0.00 C ATOM 887 CE1 PHE A 62 4.964 2.456 3.557 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.114 2.723 5.892 1.00 0.00 C ATOM 889 CZ PHE A 62 5.649 2.290 4.720 1.00 0.00 C ATOM 0 H PHE A 62 -0.192 5.379 4.112 1.00 0.00 H new ATOM 0 HA PHE A 62 2.104 6.222 5.479 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.286 3.967 5.696 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.167 3.752 3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.146 3.213 2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.413 3.692 6.833 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.390 2.112 2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.658 2.592 6.815 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.618 1.814 4.712 1.00 0.00 H new ATOM 898 N ASN A 63 2.491 5.841 2.245 1.00 0.00 N ATOM 899 CA ASN A 63 3.385 6.117 1.133 1.00 0.00 C ATOM 900 C ASN A 63 3.736 7.606 1.123 1.00 0.00 C ATOM 901 O ASN A 63 4.907 7.970 1.029 1.00 0.00 O ATOM 902 CB ASN A 63 2.721 5.779 -0.203 1.00 0.00 C ATOM 903 CG ASN A 63 3.453 4.634 -0.905 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.490 4.811 -1.524 1.00 0.00 O ATOM 905 ND2 ASN A 63 2.859 3.451 -0.775 1.00 0.00 N ATOM 0 H ASN A 63 1.571 5.492 1.977 1.00 0.00 H new ATOM 0 HA ASN A 63 4.278 5.504 1.258 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.680 5.502 -0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.717 6.660 -0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.270 2.624 -1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.992 3.371 -0.243 1.00 0.00 H new ATOM 911 N ARG A 64 2.701 8.426 1.223 1.00 0.00 N ATOM 912 CA ARG A 64 2.886 9.868 1.227 1.00 0.00 C ATOM 913 C ARG A 64 3.895 10.271 2.303 1.00 0.00 C ATOM 914 O ARG A 64 4.798 11.065 2.046 1.00 0.00 O ATOM 915 CB ARG A 64 1.562 10.592 1.481 1.00 0.00 C ATOM 916 CG ARG A 64 0.496 10.157 0.474 1.00 0.00 C ATOM 917 CD ARG A 64 0.110 11.314 -0.450 1.00 0.00 C ATOM 918 NE ARG A 64 -1.360 11.482 -0.462 1.00 0.00 N ATOM 919 CZ ARG A 64 -2.035 12.132 -1.420 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.375 12.678 -2.450 1.00 0.00 N ATOM 921 NH2 ARG A 64 -3.369 12.235 -1.349 1.00 0.00 N ATOM 0 H ARG A 64 1.731 8.120 1.302 1.00 0.00 H new ATOM 0 HA ARG A 64 3.263 10.157 0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.217 10.382 2.494 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.714 11.669 1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 64 0.870 9.322 -0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.387 9.801 1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.587 12.234 -0.113 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.471 11.120 -1.460 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.893 11.077 0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.360 12.599 -2.505 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.888 13.173 -3.180 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.872 11.818 -0.565 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -3.882 12.730 -2.079 1.00 0.00 H new ATOM 932 N ARG A 65 3.708 9.705 3.486 1.00 0.00 N ATOM 933 CA ARG A 65 4.591 9.995 4.603 1.00 0.00 C ATOM 934 C ARG A 65 6.048 9.749 4.206 1.00 0.00 C ATOM 935 O ARG A 65 6.885 10.643 4.315 1.00 0.00 O ATOM 936 CB ARG A 65 4.246 9.130 5.818 1.00 0.00 C ATOM 937 CG ARG A 65 3.398 9.909 6.823 1.00 0.00 C ATOM 938 CD ARG A 65 4.224 10.998 7.511 1.00 0.00 C ATOM 939 NE ARG A 65 4.978 10.419 8.645 1.00 0.00 N ATOM 940 CZ ARG A 65 5.595 11.146 9.588 1.00 0.00 C ATOM 941 NH1 ARG A 65 5.549 12.484 9.537 1.00 0.00 N ATOM 942 NH2 ARG A 65 6.255 10.535 10.580 1.00 0.00 N ATOM 0 H ARG A 65 2.958 9.047 3.696 1.00 0.00 H new ATOM 0 HA ARG A 65 4.456 11.043 4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.706 8.240 5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.163 8.789 6.298 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.547 10.361 6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.995 9.226 7.571 1.00 0.00 H new ATOM 0 HD2 ARG A 65 4.913 11.449 6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.569 11.793 7.867 1.00 0.00 H new ATOM 0 HE ARG A 65 5.032 9.403 8.714 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.045 12.949 8.782 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.018 13.038 10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.289 9.516 10.619 1.00 0.00 H new ATOM 0 HH22 ARG A 65 6.724 11.088 11.297 1.00 0.00 H new