USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 Single : A 10 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.093) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -158:sc= 0.648 USER MOD Single : A 25 HIS : no HE2:sc= -9.7! C(o=-9.7!,f=-6.8!) USER MOD Single : A 27 THR OG1 : rot 140:sc= -0.519 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.47! C(o=-3.5!,f=-6.8!) USER MOD Single : A 33 ASN : amide:sc= -0.0935 K(o=-0.093,f=-0.97) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.03 X(o=-1,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.457 -3.156 6.585 1.00 0.00 N ATOM 130 CA GLN A 10 5.371 -3.613 5.208 1.00 0.00 C ATOM 131 C GLN A 10 5.151 -2.427 4.267 1.00 0.00 C ATOM 132 O GLN A 10 5.492 -2.494 3.088 1.00 0.00 O ATOM 133 CB GLN A 10 4.262 -4.655 5.045 1.00 0.00 C ATOM 134 CG GLN A 10 2.895 -4.058 5.383 1.00 0.00 C ATOM 135 CD GLN A 10 1.914 -5.148 5.821 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.831 -5.298 5.280 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.352 -5.897 6.829 1.00 0.00 N ATOM 0 HA GLN A 10 6.315 -4.090 4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.257 -5.028 4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.461 -5.508 5.694 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.003 -3.320 6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.498 -3.534 4.514 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.270 -5.718 7.236 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.770 -6.651 7.195 1.00 0.00 H new ATOM 146 N CYS A 11 4.582 -1.368 4.825 1.00 0.00 N ATOM 147 CA CYS A 11 4.312 -0.169 4.050 1.00 0.00 C ATOM 148 C CYS A 11 5.276 0.927 4.511 1.00 0.00 C ATOM 149 O CYS A 11 4.880 2.081 4.668 1.00 0.00 O ATOM 150 CB CYS A 11 2.851 0.268 4.173 1.00 0.00 C ATOM 151 SG CYS A 11 1.677 -1.081 4.561 1.00 0.00 S ATOM 0 H CYS A 11 4.301 -1.316 5.804 1.00 0.00 H new ATOM 0 HA CYS A 11 4.473 -0.373 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.778 1.029 4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.547 0.738 3.238 1.00 0.00 H new ATOM 156 N ALA A 12 6.522 0.527 4.714 1.00 0.00 N ATOM 157 CA ALA A 12 7.546 1.461 5.153 1.00 0.00 C ATOM 158 C ALA A 12 8.590 1.623 4.047 1.00 0.00 C ATOM 159 O ALA A 12 9.788 1.496 4.296 1.00 0.00 O ATOM 160 CB ALA A 12 8.158 0.967 6.466 1.00 0.00 C ATOM 0 H ALA A 12 6.846 -0.431 4.583 1.00 0.00 H new ATOM 0 HA ALA A 12 7.114 2.443 5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.926 1.667 6.796 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.380 0.897 7.226 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.604 -0.015 6.312 1.00 0.00 H new ATOM 166 N VAL A 13 8.098 1.903 2.849 1.00 0.00 N ATOM 167 CA VAL A 13 8.974 2.084 1.704 1.00 0.00 C ATOM 168 C VAL A 13 9.374 3.557 1.602 1.00 0.00 C ATOM 169 O VAL A 13 8.614 4.440 1.999 1.00 0.00 O ATOM 170 CB VAL A 13 8.295 1.560 0.437 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.301 0.848 -0.469 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.122 0.641 0.784 1.00 0.00 C ATOM 0 H VAL A 13 7.104 2.009 2.647 1.00 0.00 H new ATOM 0 HA VAL A 13 9.890 1.506 1.828 1.00 0.00 H new ATOM 0 HB VAL A 13 7.899 2.416 -0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.793 0.485 -1.362 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.088 1.545 -0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.740 0.006 0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.657 0.282 -0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.484 -0.208 1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.388 1.194 1.371 1.00 0.00 H new ATOM 182 N PRO A 14 10.598 3.784 1.054 1.00 0.00 N ATOM 183 CA PRO A 14 11.109 5.135 0.895 1.00 0.00 C ATOM 184 C PRO A 14 10.417 5.849 -0.268 1.00 0.00 C ATOM 185 O PRO A 14 10.735 6.997 -0.574 1.00 0.00 O ATOM 186 CB PRO A 14 12.605 4.968 0.685 1.00 0.00 C ATOM 187 CG PRO A 14 12.809 3.520 0.271 1.00 0.00 C ATOM 188 CD PRO A 14 11.525 2.764 0.573 1.00 0.00 C ATOM 0 HA PRO A 14 10.911 5.765 1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.970 5.649 -0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.155 5.194 1.598 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.049 3.457 -0.790 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.647 3.082 0.814 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.140 2.267 -0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.688 1.991 1.324 1.00 0.00 H new ATOM 196 N ALA A 15 9.485 5.139 -0.886 1.00 0.00 N ATOM 197 CA ALA A 15 8.746 5.690 -2.010 1.00 0.00 C ATOM 198 C ALA A 15 9.500 5.390 -3.307 1.00 0.00 C ATOM 199 O ALA A 15 8.893 5.282 -4.371 1.00 0.00 O ATOM 200 CB ALA A 15 8.531 7.189 -1.793 1.00 0.00 C ATOM 0 H ALA A 15 9.224 4.187 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 15 7.762 5.227 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.977 7.603 -2.636 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.966 7.346 -0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.497 7.687 -1.714 1.00 0.00 H new ATOM 206 N LYS A 16 10.813 5.264 -3.176 1.00 0.00 N ATOM 207 CA LYS A 16 11.656 4.979 -4.324 1.00 0.00 C ATOM 208 C LYS A 16 11.751 3.465 -4.518 1.00 0.00 C ATOM 209 O LYS A 16 12.558 2.986 -5.313 1.00 0.00 O ATOM 210 CB LYS A 16 13.014 5.667 -4.175 1.00 0.00 C ATOM 211 CG LYS A 16 13.782 5.109 -2.974 1.00 0.00 C ATOM 212 CD LYS A 16 14.781 4.037 -3.412 1.00 0.00 C ATOM 213 CE LYS A 16 15.898 4.643 -4.264 1.00 0.00 C ATOM 214 NZ LYS A 16 17.215 4.427 -3.623 1.00 0.00 N ATOM 0 H LYS A 16 11.313 5.354 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 16 11.215 5.390 -5.232 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.599 5.525 -5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.870 6.741 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.309 5.917 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.081 4.686 -2.254 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.210 3.554 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.264 3.264 -3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.892 4.192 -5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.723 5.710 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.962 4.844 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.223 4.878 -2.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.387 3.407 -3.518 1.00 0.00 H new ATOM 228 N ASP A 17 10.914 2.752 -3.778 1.00 0.00 N ATOM 229 CA ASP A 17 10.894 1.301 -3.859 1.00 0.00 C ATOM 230 C ASP A 17 9.445 0.821 -3.966 1.00 0.00 C ATOM 231 O ASP A 17 9.152 -0.344 -3.700 1.00 0.00 O ATOM 232 CB ASP A 17 11.510 0.671 -2.608 1.00 0.00 C ATOM 233 CG ASP A 17 12.744 -0.196 -2.861 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.582 0.235 -3.682 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.822 -1.271 -2.228 1.00 0.00 O ATOM 0 H ASP A 17 10.245 3.152 -3.120 1.00 0.00 H new ATOM 0 HA ASP A 17 11.472 1.004 -4.734 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.780 1.467 -1.914 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.752 0.062 -2.115 1.00 0.00 H new ATOM 240 N ARG A 18 8.577 1.743 -4.356 1.00 0.00 N ATOM 241 CA ARG A 18 7.166 1.428 -4.501 1.00 0.00 C ATOM 242 C ARG A 18 6.931 0.621 -5.779 1.00 0.00 C ATOM 243 O ARG A 18 7.543 0.894 -6.811 1.00 0.00 O ATOM 244 CB ARG A 18 6.320 2.702 -4.548 1.00 0.00 C ATOM 245 CG ARG A 18 6.796 3.715 -3.505 1.00 0.00 C ATOM 246 CD ARG A 18 6.123 3.468 -2.153 1.00 0.00 C ATOM 247 NE ARG A 18 5.754 4.758 -1.528 1.00 0.00 N ATOM 248 CZ ARG A 18 5.678 4.957 -0.206 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.946 3.952 0.640 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.335 6.161 0.272 1.00 0.00 N ATOM 0 H ARG A 18 8.824 2.708 -4.576 1.00 0.00 H new ATOM 0 HA ARG A 18 6.867 0.838 -3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.377 3.144 -5.543 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.274 2.455 -4.369 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.878 3.647 -3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.573 4.726 -3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.234 2.852 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.797 2.916 -1.497 1.00 0.00 H new ATOM 0 HE ARG A 18 5.545 5.545 -2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.208 3.036 0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.888 4.104 1.647 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.132 6.926 -0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.277 6.312 1.279 1.00 0.00 H new ATOM 264 N VAL A 19 6.044 -0.357 -5.669 1.00 0.00 N ATOM 265 CA VAL A 19 5.721 -1.206 -6.803 1.00 0.00 C ATOM 266 C VAL A 19 4.413 -0.728 -7.436 1.00 0.00 C ATOM 267 O VAL A 19 3.907 -1.350 -8.369 1.00 0.00 O ATOM 268 CB VAL A 19 5.672 -2.671 -6.364 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.266 -3.579 -7.526 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.011 -3.109 -5.767 1.00 0.00 C ATOM 0 H VAL A 19 5.539 -0.580 -4.812 1.00 0.00 H new ATOM 0 HA VAL A 19 6.497 -1.135 -7.566 1.00 0.00 H new ATOM 0 HB VAL A 19 4.913 -2.763 -5.587 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.239 -4.614 -7.186 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.279 -3.289 -7.886 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.990 -3.481 -8.335 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.949 -4.154 -5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.797 -2.994 -6.513 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.242 -2.492 -4.899 1.00 0.00 H new ATOM 280 N ASP A 20 3.903 0.373 -6.904 1.00 0.00 N ATOM 281 CA ASP A 20 2.663 0.941 -7.405 1.00 0.00 C ATOM 282 C ASP A 20 1.650 -0.181 -7.639 1.00 0.00 C ATOM 283 O ASP A 20 1.666 -0.829 -8.684 1.00 0.00 O ATOM 284 CB ASP A 20 2.886 1.662 -8.737 1.00 0.00 C ATOM 285 CG ASP A 20 1.614 1.952 -9.536 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.224 1.064 -10.324 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.061 3.056 -9.340 1.00 0.00 O ATOM 0 H ASP A 20 4.326 0.887 -6.131 1.00 0.00 H new ATOM 0 HA ASP A 20 2.296 1.653 -6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.397 2.605 -8.542 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.554 1.059 -9.352 1.00 0.00 H new ATOM 292 N CYS A 21 0.792 -0.376 -6.648 1.00 0.00 N ATOM 293 CA CYS A 21 -0.226 -1.409 -6.732 1.00 0.00 C ATOM 294 C CYS A 21 -1.251 -0.988 -7.787 1.00 0.00 C ATOM 295 O CYS A 21 -1.933 -1.832 -8.367 1.00 0.00 O ATOM 296 CB CYS A 21 -0.879 -1.672 -5.374 1.00 0.00 C ATOM 297 SG CYS A 21 -0.955 -3.434 -4.886 1.00 0.00 S ATOM 0 H CYS A 21 0.781 0.164 -5.783 1.00 0.00 H new ATOM 0 HA CYS A 21 0.233 -2.352 -7.029 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.330 -1.122 -4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.892 -1.270 -5.390 1.00 0.00 H new ATOM 302 N GLY A 22 -1.328 0.317 -8.003 1.00 0.00 N ATOM 303 CA GLY A 22 -2.259 0.861 -8.977 1.00 0.00 C ATOM 304 C GLY A 22 -3.705 0.689 -8.509 1.00 0.00 C ATOM 305 O GLY A 22 -4.304 -0.367 -8.707 1.00 0.00 O ATOM 0 H GLY A 22 -0.761 1.014 -7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.048 1.918 -9.136 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.121 0.361 -9.936 1.00 0.00 H new ATOM 309 N TYR A 23 -4.225 1.743 -7.898 1.00 0.00 N ATOM 310 CA TYR A 23 -5.590 1.723 -7.400 1.00 0.00 C ATOM 311 C TYR A 23 -6.289 3.058 -7.662 1.00 0.00 C ATOM 312 O TYR A 23 -5.654 4.111 -7.640 1.00 0.00 O ATOM 313 CB TYR A 23 -5.485 1.503 -5.890 1.00 0.00 C ATOM 314 CG TYR A 23 -5.422 0.031 -5.477 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.560 -0.748 -5.525 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.227 -0.517 -5.058 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.501 -2.133 -5.137 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.168 -1.903 -4.670 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.308 -2.642 -4.729 1.00 0.00 C ATOM 320 OH TYR A 23 -5.252 -3.951 -4.362 1.00 0.00 O ATOM 0 H TYR A 23 -3.725 2.617 -7.736 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.168 0.944 -7.897 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.595 2.012 -5.520 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.343 1.969 -5.405 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.495 -0.319 -5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.336 0.093 -5.021 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.384 -2.754 -5.169 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.240 -2.345 -4.340 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.480 -4.093 -3.775 1.00 0.00 H new ATOM 330 N PRO A 24 -7.624 2.969 -7.910 1.00 0.00 N ATOM 331 CA PRO A 24 -8.416 4.157 -8.176 1.00 0.00 C ATOM 332 C PRO A 24 -8.673 4.944 -6.889 1.00 0.00 C ATOM 333 O PRO A 24 -8.011 5.947 -6.628 1.00 0.00 O ATOM 334 CB PRO A 24 -9.692 3.642 -8.822 1.00 0.00 C ATOM 335 CG PRO A 24 -9.770 2.165 -8.472 1.00 0.00 C ATOM 336 CD PRO A 24 -8.410 1.739 -7.944 1.00 0.00 C ATOM 0 HA PRO A 24 -7.909 4.863 -8.834 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.564 4.179 -8.447 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.669 3.787 -9.902 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.542 1.990 -7.723 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.040 1.578 -9.350 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.492 1.294 -6.952 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.950 0.993 -8.592 1.00 0.00 H new ATOM 344 N HIS A 25 -9.636 4.460 -6.119 1.00 0.00 N ATOM 345 CA HIS A 25 -9.988 5.105 -4.866 1.00 0.00 C ATOM 346 C HIS A 25 -9.089 4.578 -3.746 1.00 0.00 C ATOM 347 O HIS A 25 -9.463 3.653 -3.028 1.00 0.00 O ATOM 348 CB HIS A 25 -11.478 4.928 -4.563 1.00 0.00 C ATOM 349 CG HIS A 25 -11.842 3.551 -4.062 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.947 3.313 -3.262 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.239 2.343 -4.255 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.995 2.017 -2.992 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.936 1.417 -3.608 1.00 0.00 N ATOM 0 H HIS A 25 -10.184 3.628 -6.339 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.818 6.179 -4.946 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.777 5.666 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.050 5.138 -5.467 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.611 4.016 -2.936 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.345 2.169 -4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.742 1.522 -2.389 1.00 0.00 H new ATOM 362 N VAL A 26 -7.919 5.190 -3.633 1.00 0.00 N ATOM 363 CA VAL A 26 -6.963 4.794 -2.613 1.00 0.00 C ATOM 364 C VAL A 26 -7.150 5.675 -1.376 1.00 0.00 C ATOM 365 O VAL A 26 -7.399 6.874 -1.494 1.00 0.00 O ATOM 366 CB VAL A 26 -5.542 4.850 -3.178 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.338 3.783 -4.255 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.222 6.245 -3.720 1.00 0.00 C ATOM 0 H VAL A 26 -7.612 5.957 -4.231 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.136 3.762 -2.307 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.849 4.640 -2.363 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.320 3.845 -4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.504 2.795 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.044 3.948 -5.069 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.206 6.258 -4.116 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.924 6.496 -4.515 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.307 6.976 -2.916 1.00 0.00 H new ATOM 378 N THR A 27 -7.023 5.046 -0.216 1.00 0.00 N ATOM 379 CA THR A 27 -7.174 5.758 1.041 1.00 0.00 C ATOM 380 C THR A 27 -6.363 5.072 2.143 1.00 0.00 C ATOM 381 O THR A 27 -5.812 3.993 1.933 1.00 0.00 O ATOM 382 CB THR A 27 -8.669 5.850 1.355 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.969 4.607 1.984 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.533 5.847 0.093 1.00 0.00 C ATOM 0 H THR A 27 -6.817 4.051 -0.121 1.00 0.00 H new ATOM 0 HA THR A 27 -6.778 6.771 0.972 1.00 0.00 H new ATOM 0 HB THR A 27 -8.865 6.757 1.927 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.586 4.758 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.585 5.914 0.372 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.268 6.700 -0.531 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.363 4.925 -0.462 1.00 0.00 H new ATOM 392 N PRO A 28 -6.314 5.745 3.324 1.00 0.00 N ATOM 393 CA PRO A 28 -5.580 5.212 4.459 1.00 0.00 C ATOM 394 C PRO A 28 -6.340 4.055 5.110 1.00 0.00 C ATOM 395 O PRO A 28 -6.340 3.917 6.332 1.00 0.00 O ATOM 396 CB PRO A 28 -5.386 6.395 5.393 1.00 0.00 C ATOM 397 CG PRO A 28 -6.414 7.432 4.970 1.00 0.00 C ATOM 398 CD PRO A 28 -6.955 7.026 3.609 1.00 0.00 C ATOM 0 HA PRO A 28 -4.619 4.784 4.174 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.533 6.101 6.432 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.374 6.793 5.314 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.221 7.489 5.700 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.959 8.421 4.920 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.041 6.931 3.627 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.712 7.768 2.849 1.00 0.00 H new ATOM 406 N LYS A 29 -6.971 3.253 4.264 1.00 0.00 N ATOM 407 CA LYS A 29 -7.734 2.112 4.742 1.00 0.00 C ATOM 408 C LYS A 29 -8.293 1.341 3.544 1.00 0.00 C ATOM 409 O LYS A 29 -8.063 0.140 3.414 1.00 0.00 O ATOM 410 CB LYS A 29 -8.805 2.563 5.737 1.00 0.00 C ATOM 411 CG LYS A 29 -9.140 1.444 6.725 1.00 0.00 C ATOM 412 CD LYS A 29 -10.552 0.905 6.484 1.00 0.00 C ATOM 413 CE LYS A 29 -11.494 1.307 7.621 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.586 0.318 7.764 1.00 0.00 N ATOM 0 H LYS A 29 -6.969 3.371 3.251 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.090 1.426 5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.455 3.441 6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.705 2.859 5.199 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.416 0.636 6.624 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.059 1.818 7.745 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.934 1.287 5.538 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.521 -0.181 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.936 1.379 8.555 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.913 2.294 7.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.216 0.606 8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.128 0.269 6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.182 -0.617 7.975 1.00 0.00 H new ATOM 428 N GLU A 30 -9.016 2.063 2.701 1.00 0.00 N ATOM 429 CA GLU A 30 -9.609 1.461 1.519 1.00 0.00 C ATOM 430 C GLU A 30 -8.522 0.852 0.631 1.00 0.00 C ATOM 431 O GLU A 30 -8.665 -0.272 0.152 1.00 0.00 O ATOM 432 CB GLU A 30 -10.442 2.483 0.743 1.00 0.00 C ATOM 433 CG GLU A 30 -11.181 1.818 -0.420 1.00 0.00 C ATOM 434 CD GLU A 30 -12.695 1.983 -0.273 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.162 3.128 -0.457 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.352 0.961 0.019 1.00 0.00 O ATOM 0 H GLU A 30 -9.205 3.059 2.813 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.279 0.663 1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.161 2.955 1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.794 3.273 0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.853 2.257 -1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.929 0.758 -0.457 1.00 0.00 H new ATOM 443 N CYS A 31 -7.460 1.620 0.439 1.00 0.00 N ATOM 444 CA CYS A 31 -6.350 1.170 -0.383 1.00 0.00 C ATOM 445 C CYS A 31 -5.731 -0.064 0.279 1.00 0.00 C ATOM 446 O CYS A 31 -5.395 -1.033 -0.400 1.00 0.00 O ATOM 447 CB CYS A 31 -5.318 2.279 -0.598 1.00 0.00 C ATOM 448 SG CYS A 31 -3.611 1.693 -0.896 1.00 0.00 S ATOM 0 H CYS A 31 -7.345 2.551 0.839 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.714 0.905 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.631 2.888 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.316 2.929 0.277 1.00 0.00 H new ATOM 453 N ASN A 32 -5.601 0.013 1.595 1.00 0.00 N ATOM 454 CA ASN A 32 -5.029 -1.085 2.356 1.00 0.00 C ATOM 455 C ASN A 32 -6.096 -2.160 2.572 1.00 0.00 C ATOM 456 O ASN A 32 -5.813 -3.216 3.135 1.00 0.00 O ATOM 457 CB ASN A 32 -4.549 -0.612 3.729 1.00 0.00 C ATOM 458 CG ASN A 32 -5.453 -1.149 4.841 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.540 -0.654 5.086 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.943 -2.188 5.497 1.00 0.00 N ATOM 0 H ASN A 32 -5.882 0.819 2.154 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.182 -1.480 1.795 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.525 -0.946 3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.538 0.478 3.759 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.469 -2.620 6.257 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.026 -2.553 5.240 1.00 0.00 H new ATOM 467 N ASN A 33 -7.301 -1.853 2.112 1.00 0.00 N ATOM 468 CA ASN A 33 -8.411 -2.780 2.249 1.00 0.00 C ATOM 469 C ASN A 33 -8.619 -3.519 0.925 1.00 0.00 C ATOM 470 O ASN A 33 -8.979 -4.695 0.916 1.00 0.00 O ATOM 471 CB ASN A 33 -9.708 -2.041 2.586 1.00 0.00 C ATOM 472 CG ASN A 33 -10.848 -3.026 2.852 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.394 -3.641 1.950 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.175 -3.141 4.135 1.00 0.00 N ATOM 0 H ASN A 33 -7.532 -0.976 1.645 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.172 -3.475 3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.555 -1.412 3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.979 -1.380 1.762 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.924 -3.774 4.416 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.677 -2.596 4.839 1.00 0.00 H new ATOM 481 N ARG A 34 -8.383 -2.798 -0.162 1.00 0.00 N ATOM 482 CA ARG A 34 -8.540 -3.370 -1.488 1.00 0.00 C ATOM 483 C ARG A 34 -7.581 -4.547 -1.675 1.00 0.00 C ATOM 484 O ARG A 34 -7.840 -5.441 -2.479 1.00 0.00 O ATOM 485 CB ARG A 34 -8.272 -2.325 -2.573 1.00 0.00 C ATOM 486 CG ARG A 34 -9.231 -2.501 -3.752 1.00 0.00 C ATOM 487 CD ARG A 34 -10.687 -2.380 -3.298 1.00 0.00 C ATOM 488 NE ARG A 34 -11.558 -2.097 -4.460 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.076 -3.041 -5.258 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.813 -4.334 -5.024 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.856 -2.692 -6.290 1.00 0.00 N ATOM 0 H ARG A 34 -8.084 -1.823 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.569 -3.717 -1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.384 -1.325 -2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.243 -2.412 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.020 -1.749 -4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.070 -3.475 -4.214 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.003 -3.303 -2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.781 -1.583 -2.560 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.778 -1.123 -4.667 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.219 -4.600 -4.239 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.207 -5.053 -5.631 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.056 -1.708 -6.468 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.250 -3.411 -6.897 1.00 0.00 H new ATOM 505 N GLY A 35 -6.494 -4.510 -0.919 1.00 0.00 N ATOM 506 CA GLY A 35 -5.495 -5.563 -0.991 1.00 0.00 C ATOM 507 C GLY A 35 -4.122 -4.992 -1.352 1.00 0.00 C ATOM 508 O GLY A 35 -3.620 -5.223 -2.451 1.00 0.00 O ATOM 0 H GLY A 35 -6.283 -3.767 -0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.437 -6.081 -0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.793 -6.302 -1.735 1.00 0.00 H new ATOM 512 N CYS A 36 -3.555 -4.257 -0.407 1.00 0.00 N ATOM 513 CA CYS A 36 -2.250 -3.652 -0.612 1.00 0.00 C ATOM 514 C CYS A 36 -1.978 -2.691 0.547 1.00 0.00 C ATOM 515 O CYS A 36 -2.541 -2.845 1.631 1.00 0.00 O ATOM 516 CB CYS A 36 -2.159 -2.950 -1.968 1.00 0.00 C ATOM 517 SG CYS A 36 -0.716 -3.432 -2.986 1.00 0.00 S ATOM 0 H CYS A 36 -3.975 -4.067 0.503 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.485 -4.428 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.069 -3.158 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.126 -1.873 -1.802 1.00 0.00 H new ATOM 522 N CYS A 37 -1.117 -1.721 0.280 1.00 0.00 N ATOM 523 CA CYS A 37 -0.764 -0.735 1.288 1.00 0.00 C ATOM 524 C CYS A 37 -1.064 0.656 0.725 1.00 0.00 C ATOM 525 O CYS A 37 -1.039 0.857 -0.488 1.00 0.00 O ATOM 526 CB CYS A 37 0.696 -0.871 1.726 1.00 0.00 C ATOM 527 SG CYS A 37 0.984 -2.077 3.071 1.00 0.00 S ATOM 0 H CYS A 37 -0.653 -1.596 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.360 -0.899 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.294 -1.161 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.056 0.106 2.049 1.00 0.00 H new ATOM 532 N PHE A 38 -1.341 1.580 1.633 1.00 0.00 N ATOM 533 CA PHE A 38 -1.645 2.946 1.242 1.00 0.00 C ATOM 534 C PHE A 38 -0.579 3.914 1.758 1.00 0.00 C ATOM 535 O PHE A 38 0.322 3.516 2.495 1.00 0.00 O ATOM 536 CB PHE A 38 -2.991 3.303 1.877 1.00 0.00 C ATOM 537 CG PHE A 38 -3.391 4.770 1.702 1.00 0.00 C ATOM 538 CD1 PHE A 38 -4.027 5.171 0.569 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.110 5.672 2.680 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.399 6.532 0.408 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.482 7.033 2.519 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.118 7.434 1.386 1.00 0.00 C ATOM 0 H PHE A 38 -1.361 1.410 2.638 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.673 3.025 0.155 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.765 2.671 1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.952 3.072 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.249 4.455 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.604 5.353 3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.905 6.851 -0.491 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.260 7.749 3.296 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.400 8.469 1.263 1.00 0.00 H new ATOM 552 N ASP A 39 -0.716 5.167 1.350 1.00 0.00 N ATOM 553 CA ASP A 39 0.225 6.196 1.761 1.00 0.00 C ATOM 554 C ASP A 39 -0.157 7.523 1.103 1.00 0.00 C ATOM 555 O ASP A 39 -0.556 7.551 -0.060 1.00 0.00 O ATOM 556 CB ASP A 39 1.649 5.845 1.326 1.00 0.00 C ATOM 557 CG ASP A 39 2.692 6.932 1.591 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.053 7.095 2.777 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.106 7.576 0.603 1.00 0.00 O ATOM 0 H ASP A 39 -1.465 5.493 0.739 1.00 0.00 H new ATOM 0 HA ASP A 39 0.188 6.272 2.848 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.956 4.935 1.841 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.642 5.621 0.259 1.00 0.00 H new ATOM 564 N SER A 40 -0.023 8.590 1.876 1.00 0.00 N ATOM 565 CA SER A 40 -0.349 9.918 1.383 1.00 0.00 C ATOM 566 C SER A 40 0.799 10.884 1.682 1.00 0.00 C ATOM 567 O SER A 40 0.628 12.100 1.606 1.00 0.00 O ATOM 568 CB SER A 40 -1.650 10.431 2.004 1.00 0.00 C ATOM 569 OG SER A 40 -1.521 10.655 3.405 1.00 0.00 O ATOM 0 H SER A 40 0.307 8.563 2.841 1.00 0.00 H new ATOM 0 HA SER A 40 -0.492 9.857 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.944 11.359 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.447 9.709 1.824 1.00 0.00 H new ATOM 0 HG SER A 40 -2.372 10.983 3.763 1.00 0.00 H new ATOM 575 N ARG A 41 1.944 10.307 2.015 1.00 0.00 N ATOM 576 CA ARG A 41 3.120 11.101 2.325 1.00 0.00 C ATOM 577 C ARG A 41 3.479 12.004 1.142 1.00 0.00 C ATOM 578 O ARG A 41 3.690 13.203 1.314 1.00 0.00 O ATOM 579 CB ARG A 41 4.317 10.208 2.657 1.00 0.00 C ATOM 580 CG ARG A 41 5.161 10.816 3.779 1.00 0.00 C ATOM 581 CD ARG A 41 6.614 11.000 3.334 1.00 0.00 C ATOM 582 NE ARG A 41 6.878 12.428 3.048 1.00 0.00 N ATOM 583 CZ ARG A 41 7.937 12.872 2.358 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.837 12.002 1.878 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.097 14.185 2.147 1.00 0.00 N ATOM 0 H ARG A 41 2.082 9.298 2.077 1.00 0.00 H new ATOM 0 HA ARG A 41 2.885 11.713 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.966 9.220 2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.932 10.073 1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.742 11.778 4.073 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.125 10.171 4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.289 10.646 4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.810 10.400 2.445 1.00 0.00 H new ATOM 0 HE ARG A 41 6.212 13.117 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.715 11.002 2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.643 12.340 1.353 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.412 14.847 2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.903 14.523 1.622 1.00 0.00 H new ATOM 599 N ILE A 42 3.535 11.392 -0.032 1.00 0.00 N ATOM 600 CA ILE A 42 3.864 12.125 -1.242 1.00 0.00 C ATOM 601 C ILE A 42 3.078 11.539 -2.417 1.00 0.00 C ATOM 602 O ILE A 42 2.996 10.321 -2.568 1.00 0.00 O ATOM 603 CB ILE A 42 5.377 12.144 -1.463 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.050 10.971 -0.747 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.976 13.489 -1.048 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.526 9.633 -1.273 1.00 0.00 C ATOM 0 H ILE A 42 3.358 10.397 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 42 3.567 13.169 -1.147 1.00 0.00 H new ATOM 0 HB ILE A 42 5.568 12.023 -2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.129 11.024 -0.890 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.866 11.041 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.053 13.475 -1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.527 14.286 -1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.776 13.666 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.021 8.816 -0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.450 9.573 -1.107 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.733 9.555 -2.340 1.00 0.00 H new ATOM 618 N PRO A 43 2.505 12.458 -3.241 1.00 0.00 N ATOM 619 CA PRO A 43 1.729 12.045 -4.397 1.00 0.00 C ATOM 620 C PRO A 43 2.641 11.554 -5.523 1.00 0.00 C ATOM 621 O PRO A 43 2.299 10.613 -6.238 1.00 0.00 O ATOM 622 CB PRO A 43 0.916 13.270 -4.783 1.00 0.00 C ATOM 623 CG PRO A 43 1.607 14.453 -4.124 1.00 0.00 C ATOM 624 CD PRO A 43 2.581 13.908 -3.093 1.00 0.00 C ATOM 0 HA PRO A 43 1.075 11.200 -4.184 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.882 13.391 -5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.115 13.179 -4.440 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.134 15.051 -4.868 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.875 15.107 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.593 14.272 -3.273 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.305 14.218 -2.085 1.00 0.00 H new ATOM 632 N GLY A 44 3.784 12.213 -5.646 1.00 0.00 N ATOM 633 CA GLY A 44 4.748 11.855 -6.672 1.00 0.00 C ATOM 634 C GLY A 44 4.840 10.336 -6.832 1.00 0.00 C ATOM 635 O GLY A 44 4.914 9.829 -7.950 1.00 0.00 O ATOM 0 H GLY A 44 4.064 12.993 -5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.459 12.307 -7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.727 12.257 -6.412 1.00 0.00 H new ATOM 639 N VAL A 45 4.834 9.653 -5.697 1.00 0.00 N ATOM 640 CA VAL A 45 4.916 8.202 -5.697 1.00 0.00 C ATOM 641 C VAL A 45 3.504 7.615 -5.662 1.00 0.00 C ATOM 642 O VAL A 45 2.529 8.344 -5.487 1.00 0.00 O ATOM 643 CB VAL A 45 5.789 7.728 -4.533 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.890 8.744 -4.224 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.941 7.444 -3.292 1.00 0.00 C ATOM 0 H VAL A 45 4.774 10.077 -4.771 1.00 0.00 H new ATOM 0 HA VAL A 45 5.393 7.847 -6.610 1.00 0.00 H new ATOM 0 HB VAL A 45 6.268 6.796 -4.832 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.496 8.383 -3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.521 8.875 -5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.439 9.699 -3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.586 7.109 -2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.421 8.353 -2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.211 6.667 -3.520 1.00 0.00 H new ATOM 655 N PRO A 46 3.436 6.268 -5.837 1.00 0.00 N ATOM 656 CA PRO A 46 2.159 5.575 -5.828 1.00 0.00 C ATOM 657 C PRO A 46 1.613 5.452 -4.404 1.00 0.00 C ATOM 658 O PRO A 46 1.942 4.508 -3.688 1.00 0.00 O ATOM 659 CB PRO A 46 2.438 4.228 -6.475 1.00 0.00 C ATOM 660 CG PRO A 46 3.944 4.034 -6.401 1.00 0.00 C ATOM 661 CD PRO A 46 4.570 5.373 -6.048 1.00 0.00 C ATOM 0 HA PRO A 46 1.385 6.112 -6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.915 3.428 -5.952 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.092 4.212 -7.509 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.196 3.285 -5.650 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.329 3.672 -7.354 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.187 5.298 -5.153 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.214 5.733 -6.850 1.00 0.00 H new ATOM 669 N TRP A 47 0.786 6.420 -4.036 1.00 0.00 N ATOM 670 CA TRP A 47 0.191 6.432 -2.711 1.00 0.00 C ATOM 671 C TRP A 47 -0.045 4.982 -2.285 1.00 0.00 C ATOM 672 O TRP A 47 0.369 4.575 -1.200 1.00 0.00 O ATOM 673 CB TRP A 47 -1.086 7.276 -2.691 1.00 0.00 C ATOM 674 CG TRP A 47 -0.852 8.751 -2.358 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.251 9.480 -2.573 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.794 9.652 -1.739 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.090 10.780 -2.139 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.193 10.888 -1.616 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.110 9.430 -1.297 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.832 11.999 -1.052 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.736 10.550 -0.737 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.144 11.801 -0.605 1.00 0.00 C ATOM 0 H TRP A 47 0.514 7.201 -4.633 1.00 0.00 H new ATOM 0 HA TRP A 47 0.862 6.901 -1.992 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.570 7.206 -3.665 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.777 6.854 -1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.153 9.098 -3.029 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.785 11.525 -2.192 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.599 8.471 -1.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.340 12.956 -0.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.750 10.434 -0.383 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.694 12.617 -0.159 1.00 0.00 H new ATOM 693 N CYS A 48 -0.708 4.242 -3.161 1.00 0.00 N ATOM 694 CA CYS A 48 -1.003 2.845 -2.889 1.00 0.00 C ATOM 695 C CYS A 48 0.085 1.989 -3.540 1.00 0.00 C ATOM 696 O CYS A 48 0.154 1.891 -4.764 1.00 0.00 O ATOM 697 CB CYS A 48 -2.401 2.457 -3.375 1.00 0.00 C ATOM 698 SG CYS A 48 -3.120 0.990 -2.551 1.00 0.00 S ATOM 0 H CYS A 48 -1.049 4.583 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.004 2.674 -1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.070 3.304 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.358 2.269 -4.448 1.00 0.00 H new ATOM 703 N PHE A 49 0.908 1.390 -2.692 1.00 0.00 N ATOM 704 CA PHE A 49 1.990 0.545 -3.169 1.00 0.00 C ATOM 705 C PHE A 49 1.997 -0.800 -2.440 1.00 0.00 C ATOM 706 O PHE A 49 1.352 -0.953 -1.404 1.00 0.00 O ATOM 707 CB PHE A 49 3.297 1.281 -2.870 1.00 0.00 C ATOM 708 CG PHE A 49 3.384 1.844 -1.451 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.536 1.003 -0.393 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.310 3.187 -1.247 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.616 1.526 0.925 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.390 3.710 0.071 1.00 0.00 C ATOM 713 CZ PHE A 49 3.542 2.869 1.129 1.00 0.00 C ATOM 0 H PHE A 49 0.847 1.473 -1.677 1.00 0.00 H new ATOM 0 HA PHE A 49 1.868 0.350 -4.234 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.131 0.598 -3.031 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.413 2.098 -3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.596 -0.063 -0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.190 3.855 -2.087 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.736 0.858 1.765 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.330 4.776 0.233 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.604 3.267 2.131 1.00 0.00 H new ATOM 723 N LYS A 50 2.735 -1.742 -3.009 1.00 0.00 N ATOM 724 CA LYS A 50 2.835 -3.069 -2.426 1.00 0.00 C ATOM 725 C LYS A 50 3.670 -2.997 -1.146 1.00 0.00 C ATOM 726 O LYS A 50 4.356 -2.006 -0.903 1.00 0.00 O ATOM 727 CB LYS A 50 3.372 -4.067 -3.455 1.00 0.00 C ATOM 728 CG LYS A 50 2.665 -3.900 -4.801 1.00 0.00 C ATOM 729 CD LYS A 50 3.028 -5.039 -5.756 1.00 0.00 C ATOM 730 CE LYS A 50 2.142 -6.262 -5.512 1.00 0.00 C ATOM 731 NZ LYS A 50 2.068 -7.100 -6.730 1.00 0.00 N ATOM 0 H LYS A 50 3.270 -1.612 -3.868 1.00 0.00 H new ATOM 0 HA LYS A 50 1.848 -3.437 -2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.445 -3.921 -3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.230 -5.084 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.586 -3.878 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.943 -2.945 -5.246 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.915 -4.704 -6.787 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.075 -5.311 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.541 -6.848 -4.684 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.141 -5.941 -5.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.463 -7.926 -6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.667 -6.543 -7.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.023 -7.421 -6.989 1.00 0.00 H new ATOM 745 N PRO A 51 3.580 -4.089 -0.339 1.00 0.00 N ATOM 746 CA PRO A 51 4.318 -4.159 0.910 1.00 0.00 C ATOM 747 C PRO A 51 5.803 -4.426 0.656 1.00 0.00 C ATOM 748 O PRO A 51 6.163 -5.452 0.081 1.00 0.00 O ATOM 749 CB PRO A 51 3.643 -5.266 1.704 1.00 0.00 C ATOM 750 CG PRO A 51 2.856 -6.083 0.693 1.00 0.00 C ATOM 751 CD PRO A 51 2.776 -5.281 -0.595 1.00 0.00 C ATOM 0 HA PRO A 51 4.298 -3.220 1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.380 -5.884 2.217 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.986 -4.853 2.469 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.343 -7.042 0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.857 -6.298 1.071 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.167 -5.848 -1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.746 -5.020 -0.836 1.00 0.00 H new ATOM 759 N LEU A 52 6.625 -3.484 1.095 1.00 0.00 N ATOM 760 CA LEU A 52 8.062 -3.605 0.922 1.00 0.00 C ATOM 761 C LEU A 52 8.463 -5.078 1.029 1.00 0.00 C ATOM 762 O LEU A 52 8.014 -5.783 1.932 1.00 0.00 O ATOM 763 CB LEU A 52 8.799 -2.695 1.907 1.00 0.00 C ATOM 764 CG LEU A 52 10.325 -2.800 1.905 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.950 -1.730 2.802 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.778 -4.209 2.293 1.00 0.00 C ATOM 0 H LEU A 52 6.323 -2.634 1.570 1.00 0.00 H new ATOM 0 HA LEU A 52 8.355 -3.266 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.526 -1.662 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.441 -2.916 2.913 1.00 0.00 H new ATOM 0 HG LEU A 52 10.678 -2.616 0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 52 12.035 -1.827 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.668 -0.741 2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.593 -1.858 3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.867 -4.257 2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.413 -4.446 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.377 -4.929 1.580 1.00 0.00 H new ATOM 778 N GLN A 53 9.302 -5.499 0.095 1.00 0.00 N ATOM 779 CA GLN A 53 9.768 -6.875 0.072 1.00 0.00 C ATOM 780 C GLN A 53 10.546 -7.193 1.351 1.00 0.00 C ATOM 781 O GLN A 53 11.776 -7.186 1.351 1.00 0.00 O ATOM 782 CB GLN A 53 10.620 -7.146 -1.170 1.00 0.00 C ATOM 783 CG GLN A 53 11.653 -6.037 -1.378 1.00 0.00 C ATOM 784 CD GLN A 53 11.178 -5.036 -2.433 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.796 -5.391 -3.536 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.223 -3.768 -2.034 1.00 0.00 N ATOM 0 H GLN A 53 9.672 -4.911 -0.652 1.00 0.00 H new ATOM 0 HA GLN A 53 8.899 -7.531 0.025 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.127 -8.105 -1.066 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.978 -7.219 -2.047 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.831 -5.520 -0.435 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.603 -6.473 -1.687 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.554 -3.540 -1.096 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.927 -3.024 -2.666 1.00 0.00 H new