USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 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= -0.0214 X(o=-0.021,f=-0.018) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 25 HIS : no HD1:sc= -7.67! C(o=-7.7!,f=-5.8!) USER MOD Single : A 27 THR OG1 : rot 107:sc= -0.351 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.91! C(o=-0.91!,f=-0.3!) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.62) 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= -1.07 K(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.899 -3.327 6.427 1.00 0.00 N ATOM 130 CA GLN A 10 4.536 -3.675 5.064 1.00 0.00 C ATOM 131 C GLN A 10 4.602 -2.438 4.166 1.00 0.00 C ATOM 132 O GLN A 10 5.008 -2.528 3.008 1.00 0.00 O ATOM 133 CB GLN A 10 3.148 -4.316 5.012 1.00 0.00 C ATOM 134 CG GLN A 10 2.174 -3.592 5.944 1.00 0.00 C ATOM 135 CD GLN A 10 1.888 -4.426 7.194 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.381 -5.534 7.130 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.241 -3.835 8.332 1.00 0.00 N ATOM 0 HA GLN A 10 5.252 -4.408 4.694 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.769 -4.288 3.991 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.217 -5.366 5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.591 -2.628 6.234 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.242 -3.390 5.416 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.661 -2.906 8.315 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.092 -4.311 9.222 1.00 0.00 H new ATOM 146 N CYS A 11 4.196 -1.311 4.733 1.00 0.00 N ATOM 147 CA CYS A 11 4.204 -0.058 3.998 1.00 0.00 C ATOM 148 C CYS A 11 5.309 0.830 4.575 1.00 0.00 C ATOM 149 O CYS A 11 5.095 2.017 4.815 1.00 0.00 O ATOM 150 CB CYS A 11 2.839 0.631 4.040 1.00 0.00 C ATOM 151 SG CYS A 11 1.449 -0.448 4.544 1.00 0.00 S ATOM 0 H CYS A 11 3.859 -1.240 5.693 1.00 0.00 H new ATOM 0 HA CYS A 11 4.407 -0.252 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.894 1.474 4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.624 1.040 3.053 1.00 0.00 H new ATOM 156 N ALA A 12 6.467 0.220 4.780 1.00 0.00 N ATOM 157 CA ALA A 12 7.606 0.940 5.323 1.00 0.00 C ATOM 158 C ALA A 12 8.598 1.242 4.197 1.00 0.00 C ATOM 159 O ALA A 12 9.803 1.058 4.361 1.00 0.00 O ATOM 160 CB ALA A 12 8.237 0.122 6.452 1.00 0.00 C ATOM 0 H ALA A 12 6.641 -0.765 4.580 1.00 0.00 H new ATOM 0 HA ALA A 12 7.290 1.893 5.748 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.092 0.662 6.859 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.501 -0.039 7.240 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.569 -0.841 6.062 1.00 0.00 H new ATOM 166 N VAL A 13 8.053 1.699 3.079 1.00 0.00 N ATOM 167 CA VAL A 13 8.875 2.028 1.927 1.00 0.00 C ATOM 168 C VAL A 13 9.104 3.540 1.884 1.00 0.00 C ATOM 169 O VAL A 13 8.311 4.307 2.427 1.00 0.00 O ATOM 170 CB VAL A 13 8.229 1.485 0.651 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.259 0.766 -0.222 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.052 0.564 0.982 1.00 0.00 C ATOM 0 H VAL A 13 7.053 1.849 2.947 1.00 0.00 H new ATOM 0 HA VAL A 13 9.853 1.553 2.008 1.00 0.00 H new ATOM 0 HB VAL A 13 7.843 2.332 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.774 0.390 -1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.050 1.463 -0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.689 -0.067 0.334 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.610 0.191 0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.405 -0.276 1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.302 1.120 1.544 1.00 0.00 H new ATOM 182 N PRO A 14 10.222 3.934 1.216 1.00 0.00 N ATOM 183 CA PRO A 14 10.565 5.340 1.095 1.00 0.00 C ATOM 184 C PRO A 14 9.666 6.038 0.073 1.00 0.00 C ATOM 185 O PRO A 14 8.970 6.996 0.404 1.00 0.00 O ATOM 186 CB PRO A 14 12.033 5.354 0.703 1.00 0.00 C ATOM 187 CG PRO A 14 12.335 3.964 0.167 1.00 0.00 C ATOM 188 CD PRO A 14 11.184 3.053 0.561 1.00 0.00 C ATOM 0 HA PRO A 14 10.409 5.893 2.021 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.228 6.115 -0.053 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.664 5.587 1.561 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.448 3.989 -0.917 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.274 3.592 0.577 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.746 2.568 -0.311 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.517 2.262 1.232 1.00 0.00 H new ATOM 196 N ALA A 15 9.710 5.531 -1.150 1.00 0.00 N ATOM 197 CA ALA A 15 8.909 6.093 -2.224 1.00 0.00 C ATOM 198 C ALA A 15 9.495 5.665 -3.570 1.00 0.00 C ATOM 199 O ALA A 15 8.782 5.608 -4.572 1.00 0.00 O ATOM 200 CB ALA A 15 8.847 7.614 -2.072 1.00 0.00 C ATOM 0 H ALA A 15 10.289 4.736 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 15 7.886 5.718 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.246 8.036 -2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.395 7.866 -1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.855 8.026 -2.118 1.00 0.00 H new ATOM 206 N LYS A 16 10.787 5.375 -3.552 1.00 0.00 N ATOM 207 CA LYS A 16 11.477 4.953 -4.759 1.00 0.00 C ATOM 208 C LYS A 16 11.405 3.429 -4.877 1.00 0.00 C ATOM 209 O LYS A 16 11.853 2.858 -5.870 1.00 0.00 O ATOM 210 CB LYS A 16 12.904 5.505 -4.781 1.00 0.00 C ATOM 211 CG LYS A 16 13.754 4.871 -3.679 1.00 0.00 C ATOM 212 CD LYS A 16 14.393 3.566 -4.161 1.00 0.00 C ATOM 213 CE LYS A 16 15.916 3.691 -4.222 1.00 0.00 C ATOM 214 NZ LYS A 16 16.556 2.390 -3.924 1.00 0.00 N ATOM 0 H LYS A 16 11.375 5.424 -2.720 1.00 0.00 H new ATOM 0 HA LYS A 16 10.987 5.364 -5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.358 5.310 -5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.881 6.587 -4.651 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.532 5.568 -3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.134 4.675 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.118 2.753 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.006 3.310 -5.147 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.219 4.034 -5.211 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.254 4.441 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.590 2.493 -3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.281 2.078 -2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.247 1.683 -4.622 1.00 0.00 H new ATOM 228 N ASP A 17 10.839 2.814 -3.849 1.00 0.00 N ATOM 229 CA ASP A 17 10.702 1.368 -3.825 1.00 0.00 C ATOM 230 C ASP A 17 9.219 0.999 -3.889 1.00 0.00 C ATOM 231 O ASP A 17 8.847 -0.141 -3.614 1.00 0.00 O ATOM 232 CB ASP A 17 11.281 0.782 -2.536 1.00 0.00 C ATOM 233 CG ASP A 17 12.611 0.043 -2.701 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.674 -0.817 -3.606 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.534 0.356 -1.919 1.00 0.00 O ATOM 0 H ASP A 17 10.470 3.291 -3.026 1.00 0.00 H new ATOM 0 HA ASP A 17 11.244 0.963 -4.680 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.418 1.590 -1.817 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.552 0.095 -2.108 1.00 0.00 H new ATOM 240 N ARG A 18 8.412 1.984 -4.253 1.00 0.00 N ATOM 241 CA ARG A 18 6.977 1.777 -4.356 1.00 0.00 C ATOM 242 C ARG A 18 6.641 1.022 -5.644 1.00 0.00 C ATOM 243 O ARG A 18 6.642 1.605 -6.727 1.00 0.00 O ATOM 244 CB ARG A 18 6.226 3.110 -4.343 1.00 0.00 C ATOM 245 CG ARG A 18 6.825 4.067 -3.311 1.00 0.00 C ATOM 246 CD ARG A 18 6.379 3.695 -1.895 1.00 0.00 C ATOM 247 NE ARG A 18 6.084 4.920 -1.119 1.00 0.00 N ATOM 248 CZ ARG A 18 5.921 4.946 0.211 1.00 0.00 C ATOM 249 NH1 ARG A 18 6.022 3.813 0.920 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.655 6.103 0.831 1.00 0.00 N ATOM 0 H ARG A 18 8.724 2.928 -4.480 1.00 0.00 H new ATOM 0 HA ARG A 18 6.664 1.188 -3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.268 3.565 -5.333 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.174 2.937 -4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.913 4.040 -3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.519 5.089 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.494 3.060 -1.939 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.160 3.119 -1.398 1.00 0.00 H new ATOM 0 HE ARG A 18 5.999 5.800 -1.628 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.223 2.932 0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.898 3.832 1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.576 6.965 0.291 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.531 6.122 1.843 1.00 0.00 H new ATOM 264 N VAL A 19 6.361 -0.263 -5.483 1.00 0.00 N ATOM 265 CA VAL A 19 6.023 -1.103 -6.619 1.00 0.00 C ATOM 266 C VAL A 19 4.708 -0.620 -7.233 1.00 0.00 C ATOM 267 O VAL A 19 4.364 -0.999 -8.351 1.00 0.00 O ATOM 268 CB VAL A 19 5.979 -2.571 -6.189 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.742 -3.487 -7.392 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.256 -2.963 -5.444 1.00 0.00 C ATOM 0 H VAL A 19 6.361 -0.743 -4.583 1.00 0.00 H new ATOM 0 HA VAL A 19 6.789 -1.027 -7.391 1.00 0.00 H new ATOM 0 HB VAL A 19 5.141 -2.695 -5.503 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.715 -4.525 -7.059 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.792 -3.232 -7.862 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.550 -3.358 -8.112 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.198 -4.011 -5.150 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.117 -2.816 -6.096 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.364 -2.342 -4.555 1.00 0.00 H new ATOM 280 N ASP A 20 4.008 0.211 -6.474 1.00 0.00 N ATOM 281 CA ASP A 20 2.738 0.750 -6.929 1.00 0.00 C ATOM 282 C ASP A 20 1.769 -0.401 -7.205 1.00 0.00 C ATOM 283 O ASP A 20 2.023 -1.237 -8.071 1.00 0.00 O ATOM 284 CB ASP A 20 2.909 1.545 -8.225 1.00 0.00 C ATOM 285 CG ASP A 20 1.614 1.820 -8.992 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.223 0.934 -9.782 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.044 2.909 -8.770 1.00 0.00 O ATOM 0 H ASP A 20 4.297 0.524 -5.547 1.00 0.00 H new ATOM 0 HA ASP A 20 2.354 1.408 -6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.383 2.498 -7.989 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.592 1.003 -8.879 1.00 0.00 H new ATOM 292 N CYS A 21 0.678 -0.408 -6.453 1.00 0.00 N ATOM 293 CA CYS A 21 -0.330 -1.443 -6.605 1.00 0.00 C ATOM 294 C CYS A 21 -1.301 -1.010 -7.705 1.00 0.00 C ATOM 295 O CYS A 21 -1.982 -1.843 -8.300 1.00 0.00 O ATOM 296 CB CYS A 21 -1.051 -1.729 -5.287 1.00 0.00 C ATOM 297 SG CYS A 21 -1.326 -3.503 -4.930 1.00 0.00 S ATOM 0 H CYS A 21 0.470 0.287 -5.736 1.00 0.00 H new ATOM 0 HA CYS A 21 0.148 -2.380 -6.892 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.473 -1.294 -4.471 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.016 -1.222 -5.300 1.00 0.00 H new ATOM 302 N GLY A 22 -1.333 0.293 -7.942 1.00 0.00 N ATOM 303 CA GLY A 22 -2.209 0.848 -8.960 1.00 0.00 C ATOM 304 C GLY A 22 -3.679 0.681 -8.568 1.00 0.00 C ATOM 305 O GLY A 22 -4.302 -0.327 -8.897 1.00 0.00 O ATOM 0 H GLY A 22 -0.766 0.981 -7.446 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.984 1.905 -9.101 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.024 0.353 -9.913 1.00 0.00 H new ATOM 309 N TYR A 23 -4.190 1.685 -7.871 1.00 0.00 N ATOM 310 CA TYR A 23 -5.575 1.662 -7.431 1.00 0.00 C ATOM 311 C TYR A 23 -6.251 3.011 -7.680 1.00 0.00 C ATOM 312 O TYR A 23 -5.600 4.054 -7.638 1.00 0.00 O ATOM 313 CB TYR A 23 -5.534 1.396 -5.925 1.00 0.00 C ATOM 314 CG TYR A 23 -5.569 -0.088 -5.554 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.712 -0.829 -5.781 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.459 -0.686 -4.994 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.745 -2.226 -5.432 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.492 -2.083 -4.645 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.634 -2.784 -4.881 1.00 0.00 C ATOM 320 OH TYR A 23 -5.665 -4.103 -4.552 1.00 0.00 O ATOM 0 H TYR A 23 -3.670 2.520 -7.600 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.138 0.903 -7.975 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.629 1.842 -5.512 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.380 1.898 -5.455 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.581 -0.361 -6.220 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.565 -0.106 -4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.632 -2.817 -5.604 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.630 -2.563 -4.206 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.802 -4.365 -4.169 1.00 0.00 H new ATOM 330 N PRO A 24 -7.585 2.946 -7.940 1.00 0.00 N ATOM 331 CA PRO A 24 -8.357 4.150 -8.196 1.00 0.00 C ATOM 332 C PRO A 24 -8.612 4.924 -6.900 1.00 0.00 C ATOM 333 O PRO A 24 -8.002 5.965 -6.664 1.00 0.00 O ATOM 334 CB PRO A 24 -9.635 3.664 -8.859 1.00 0.00 C ATOM 335 CG PRO A 24 -9.738 2.184 -8.530 1.00 0.00 C ATOM 336 CD PRO A 24 -8.389 1.730 -7.997 1.00 0.00 C ATOM 0 HA PRO A 24 -7.834 4.856 -8.840 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.501 4.209 -8.484 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.601 3.823 -9.937 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.519 2.011 -7.789 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.009 1.613 -9.418 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.486 1.273 -7.012 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.935 0.985 -8.651 1.00 0.00 H new ATOM 344 N HIS A 25 -9.515 4.384 -6.094 1.00 0.00 N ATOM 345 CA HIS A 25 -9.858 5.010 -4.829 1.00 0.00 C ATOM 346 C HIS A 25 -8.936 4.482 -3.728 1.00 0.00 C ATOM 347 O HIS A 25 -9.288 3.544 -3.015 1.00 0.00 O ATOM 348 CB HIS A 25 -11.340 4.809 -4.508 1.00 0.00 C ATOM 349 CG HIS A 25 -11.717 3.376 -4.217 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.972 3.007 -3.767 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.990 2.225 -4.317 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.990 1.692 -3.607 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.760 1.209 -3.948 1.00 0.00 N ATOM 0 H HIS A 25 -10.019 3.520 -6.293 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.704 6.087 -4.898 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.601 5.425 -3.647 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.935 5.167 -5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.962 2.153 -4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.830 1.105 -3.267 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.479 0.229 -3.923 1.00 0.00 H new ATOM 362 N VAL A 26 -7.773 5.108 -3.624 1.00 0.00 N ATOM 363 CA VAL A 26 -6.797 4.714 -2.622 1.00 0.00 C ATOM 364 C VAL A 26 -6.940 5.615 -1.395 1.00 0.00 C ATOM 365 O VAL A 26 -7.139 6.822 -1.526 1.00 0.00 O ATOM 366 CB VAL A 26 -5.390 4.740 -3.223 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.231 3.658 -4.293 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.061 6.123 -3.788 1.00 0.00 C ATOM 0 H VAL A 26 -7.484 5.886 -4.217 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.977 3.690 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.680 4.527 -2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.222 3.698 -4.704 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.403 2.678 -3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.955 3.826 -5.091 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.056 6.114 -4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.779 6.378 -4.568 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.114 6.864 -2.990 1.00 0.00 H new ATOM 378 N THR A 27 -6.832 4.995 -0.229 1.00 0.00 N ATOM 379 CA THR A 27 -6.947 5.727 1.022 1.00 0.00 C ATOM 380 C THR A 27 -6.168 5.015 2.129 1.00 0.00 C ATOM 381 O THR A 27 -5.683 3.901 1.935 1.00 0.00 O ATOM 382 CB THR A 27 -8.435 5.895 1.336 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.775 4.708 2.049 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.309 5.839 0.082 1.00 0.00 C ATOM 0 H THR A 27 -6.666 3.994 -0.124 1.00 0.00 H new ATOM 0 HA THR A 27 -6.503 6.719 0.943 1.00 0.00 H new ATOM 0 HB THR A 27 -8.593 6.845 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.900 4.921 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.355 5.963 0.362 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.018 6.638 -0.600 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.177 4.876 -0.411 1.00 0.00 H new ATOM 392 N PRO A 28 -6.070 5.704 3.298 1.00 0.00 N ATOM 393 CA PRO A 28 -5.359 5.150 4.437 1.00 0.00 C ATOM 394 C PRO A 28 -6.180 4.051 5.114 1.00 0.00 C ATOM 395 O PRO A 28 -6.216 3.965 6.340 1.00 0.00 O ATOM 396 CB PRO A 28 -5.089 6.336 5.347 1.00 0.00 C ATOM 397 CG PRO A 28 -6.058 7.424 4.914 1.00 0.00 C ATOM 398 CD PRO A 28 -6.633 7.025 3.564 1.00 0.00 C ATOM 0 HA PRO A 28 -4.426 4.662 4.154 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.244 6.069 6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.057 6.673 5.253 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.855 7.541 5.649 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.547 8.384 4.843 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.722 6.993 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.354 7.738 2.788 1.00 0.00 H new ATOM 406 N LYS A 29 -6.818 3.238 4.285 1.00 0.00 N ATOM 407 CA LYS A 29 -7.636 2.148 4.789 1.00 0.00 C ATOM 408 C LYS A 29 -8.221 1.368 3.610 1.00 0.00 C ATOM 409 O LYS A 29 -8.113 0.143 3.556 1.00 0.00 O ATOM 410 CB LYS A 29 -8.693 2.676 5.761 1.00 0.00 C ATOM 411 CG LYS A 29 -9.054 1.618 6.806 1.00 0.00 C ATOM 412 CD LYS A 29 -10.010 0.575 6.224 1.00 0.00 C ATOM 413 CE LYS A 29 -10.246 -0.567 7.215 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.331 -0.217 8.159 1.00 0.00 N ATOM 0 H LYS A 29 -6.785 3.312 3.268 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.028 1.450 5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.320 3.571 6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.587 2.967 5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.147 1.128 7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.515 2.097 7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.960 1.047 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.599 0.177 5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.505 -1.478 6.675 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.329 -0.774 7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.479 -1.002 8.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.069 0.640 8.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.209 -0.042 7.630 1.00 0.00 H new ATOM 428 N GLU A 30 -8.828 2.108 2.694 1.00 0.00 N ATOM 429 CA GLU A 30 -9.430 1.501 1.519 1.00 0.00 C ATOM 430 C GLU A 30 -8.351 0.872 0.635 1.00 0.00 C ATOM 431 O GLU A 30 -8.510 -0.251 0.160 1.00 0.00 O ATOM 432 CB GLU A 30 -10.254 2.524 0.735 1.00 0.00 C ATOM 433 CG GLU A 30 -10.738 1.937 -0.592 1.00 0.00 C ATOM 434 CD GLU A 30 -12.192 2.327 -0.866 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.405 3.502 -1.235 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.058 1.441 -0.701 1.00 0.00 O ATOM 0 H GLU A 30 -8.916 3.123 2.742 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.108 0.713 1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.110 2.840 1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.652 3.413 0.546 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.103 2.292 -1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.647 0.851 -0.568 1.00 0.00 H new ATOM 443 N CYS A 31 -7.278 1.624 0.441 1.00 0.00 N ATOM 444 CA CYS A 31 -6.173 1.155 -0.378 1.00 0.00 C ATOM 445 C CYS A 31 -5.572 -0.084 0.291 1.00 0.00 C ATOM 446 O CYS A 31 -5.135 -1.011 -0.390 1.00 0.00 O ATOM 447 CB CYS A 31 -5.126 2.249 -0.598 1.00 0.00 C ATOM 448 SG CYS A 31 -3.427 1.637 -0.891 1.00 0.00 S ATOM 0 H CYS A 31 -7.150 2.555 0.837 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.539 0.891 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.430 2.857 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.116 2.903 0.274 1.00 0.00 H new ATOM 453 N ASN A 32 -5.570 -0.059 1.615 1.00 0.00 N ATOM 454 CA ASN A 32 -5.030 -1.168 2.383 1.00 0.00 C ATOM 455 C ASN A 32 -6.138 -2.191 2.642 1.00 0.00 C ATOM 456 O ASN A 32 -5.897 -3.232 3.251 1.00 0.00 O ATOM 457 CB ASN A 32 -4.499 -0.694 3.738 1.00 0.00 C ATOM 458 CG ASN A 32 -4.265 -1.877 4.680 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.417 -2.724 4.454 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.062 -1.886 5.744 1.00 0.00 N ATOM 0 H ASN A 32 -5.934 0.711 2.176 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.214 -1.609 1.810 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.567 -0.148 3.596 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.209 -0.001 4.189 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.985 -2.634 6.433 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.751 -1.145 5.871 1.00 0.00 H new ATOM 467 N ASN A 33 -7.329 -1.859 2.166 1.00 0.00 N ATOM 468 CA ASN A 33 -8.475 -2.736 2.338 1.00 0.00 C ATOM 469 C ASN A 33 -8.647 -3.595 1.084 1.00 0.00 C ATOM 470 O ASN A 33 -8.995 -4.771 1.176 1.00 0.00 O ATOM 471 CB ASN A 33 -9.760 -1.930 2.538 1.00 0.00 C ATOM 472 CG ASN A 33 -10.973 -2.853 2.660 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.890 -3.970 3.144 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.103 -2.327 2.194 1.00 0.00 N ATOM 0 H ASN A 33 -7.525 -0.995 1.661 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.297 -3.355 3.217 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.673 -1.317 3.435 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.900 -1.248 1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.969 -2.865 2.230 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.103 -1.386 1.801 1.00 0.00 H new ATOM 481 N ARG A 34 -8.395 -2.974 -0.060 1.00 0.00 N ATOM 482 CA ARG A 34 -8.518 -3.668 -1.331 1.00 0.00 C ATOM 483 C ARG A 34 -7.514 -4.820 -1.406 1.00 0.00 C ATOM 484 O ARG A 34 -7.754 -5.814 -2.089 1.00 0.00 O ATOM 485 CB ARG A 34 -8.279 -2.715 -2.503 1.00 0.00 C ATOM 486 CG ARG A 34 -9.205 -3.045 -3.676 1.00 0.00 C ATOM 487 CD ARG A 34 -8.876 -4.419 -4.264 1.00 0.00 C ATOM 488 NE ARG A 34 -9.459 -4.542 -5.619 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.039 -5.419 -6.540 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.030 -6.255 -6.259 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.627 -5.460 -7.744 1.00 0.00 N ATOM 0 H ARG A 34 -8.106 -1.998 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.532 -4.061 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.447 -1.687 -2.181 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.240 -2.783 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.242 -3.027 -3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.106 -2.282 -4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.795 -4.555 -4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.268 -5.204 -3.618 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.229 -3.920 -5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.582 -6.224 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.710 -6.923 -6.961 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.394 -4.823 -7.959 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.307 -6.128 -8.445 1.00 0.00 H new ATOM 505 N GLY A 35 -6.409 -4.647 -0.694 1.00 0.00 N ATOM 506 CA GLY A 35 -5.368 -5.660 -0.672 1.00 0.00 C ATOM 507 C GLY A 35 -4.026 -5.076 -1.119 1.00 0.00 C ATOM 508 O GLY A 35 -3.568 -5.343 -2.229 1.00 0.00 O ATOM 0 H GLY A 35 -6.213 -3.821 -0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.274 -6.068 0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.645 -6.486 -1.327 1.00 0.00 H new ATOM 512 N CYS A 36 -3.433 -4.291 -0.231 1.00 0.00 N ATOM 513 CA CYS A 36 -2.153 -3.668 -0.520 1.00 0.00 C ATOM 514 C CYS A 36 -1.833 -2.683 0.606 1.00 0.00 C ATOM 515 O CYS A 36 -2.387 -2.784 1.700 1.00 0.00 O ATOM 516 CB CYS A 36 -2.152 -2.988 -1.891 1.00 0.00 C ATOM 517 SG CYS A 36 -0.857 -3.581 -3.040 1.00 0.00 S ATOM 0 H CYS A 36 -3.816 -4.072 0.689 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.376 -4.431 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.127 -3.137 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.028 -1.915 -1.749 1.00 0.00 H new ATOM 522 N CYS A 37 -0.941 -1.752 0.300 1.00 0.00 N ATOM 523 CA CYS A 37 -0.541 -0.749 1.273 1.00 0.00 C ATOM 524 C CYS A 37 -0.870 0.632 0.702 1.00 0.00 C ATOM 525 O CYS A 37 -0.885 0.817 -0.514 1.00 0.00 O ATOM 526 CB CYS A 37 0.938 -0.877 1.641 1.00 0.00 C ATOM 527 SG CYS A 37 1.280 -1.953 3.081 1.00 0.00 S ATOM 0 H CYS A 37 -0.484 -1.671 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.093 -0.898 2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.480 -1.265 0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.334 0.117 1.846 1.00 0.00 H new ATOM 532 N PHE A 38 -1.126 1.565 1.607 1.00 0.00 N ATOM 533 CA PHE A 38 -1.454 2.923 1.209 1.00 0.00 C ATOM 534 C PHE A 38 -0.388 3.909 1.693 1.00 0.00 C ATOM 535 O PHE A 38 0.515 3.534 2.440 1.00 0.00 O ATOM 536 CB PHE A 38 -2.790 3.272 1.867 1.00 0.00 C ATOM 537 CG PHE A 38 -3.200 4.737 1.704 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.831 5.144 0.570 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.935 5.632 2.693 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.212 6.504 0.418 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.315 6.992 2.541 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.946 7.399 1.407 1.00 0.00 C ATOM 0 H PHE A 38 -1.113 1.407 2.615 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.506 2.990 0.122 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.569 2.638 1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.732 3.038 2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.042 4.433 -0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.435 5.309 3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.713 6.827 -0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.103 7.703 3.326 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.236 8.433 1.292 1.00 0.00 H new ATOM 552 N ASP A 39 -0.528 5.149 1.248 1.00 0.00 N ATOM 553 CA ASP A 39 0.411 6.190 1.626 1.00 0.00 C ATOM 554 C ASP A 39 -0.008 7.510 0.975 1.00 0.00 C ATOM 555 O ASP A 39 -0.464 7.525 -0.167 1.00 0.00 O ATOM 556 CB ASP A 39 1.826 5.856 1.149 1.00 0.00 C ATOM 557 CG ASP A 39 2.883 6.916 1.466 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.162 7.097 2.671 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.388 7.521 0.496 1.00 0.00 O ATOM 0 H ASP A 39 -1.278 5.456 0.629 1.00 0.00 H new ATOM 0 HA ASP A 39 0.406 6.269 2.713 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.132 4.913 1.601 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.802 5.700 0.071 1.00 0.00 H new ATOM 564 N SER A 40 0.162 8.586 1.730 1.00 0.00 N ATOM 565 CA SER A 40 -0.193 9.907 1.241 1.00 0.00 C ATOM 566 C SER A 40 0.921 10.903 1.570 1.00 0.00 C ATOM 567 O SER A 40 0.705 12.114 1.535 1.00 0.00 O ATOM 568 CB SER A 40 -1.520 10.378 1.839 1.00 0.00 C ATOM 569 OG SER A 40 -1.448 10.518 3.255 1.00 0.00 O ATOM 0 H SER A 40 0.541 8.569 2.677 1.00 0.00 H new ATOM 0 HA SER A 40 -0.314 9.850 0.159 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.799 11.333 1.394 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.305 9.666 1.585 1.00 0.00 H new ATOM 0 HG SER A 40 -2.314 10.822 3.598 1.00 0.00 H new ATOM 575 N ARG A 41 2.087 10.357 1.882 1.00 0.00 N ATOM 576 CA ARG A 41 3.234 11.183 2.217 1.00 0.00 C ATOM 577 C ARG A 41 3.602 12.085 1.037 1.00 0.00 C ATOM 578 O ARG A 41 3.911 13.261 1.223 1.00 0.00 O ATOM 579 CB ARG A 41 4.443 10.322 2.587 1.00 0.00 C ATOM 580 CG ARG A 41 5.273 10.985 3.689 1.00 0.00 C ATOM 581 CD ARG A 41 6.765 10.712 3.492 1.00 0.00 C ATOM 582 NE ARG A 41 7.546 11.938 3.770 1.00 0.00 N ATOM 583 CZ ARG A 41 8.884 11.990 3.780 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.600 10.886 3.526 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.508 13.147 4.042 1.00 0.00 N ATOM 0 H ARG A 41 2.262 9.353 1.910 1.00 0.00 H new ATOM 0 HA ARG A 41 2.961 11.796 3.076 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.106 9.341 2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.064 10.163 1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.093 12.060 3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.957 10.610 4.662 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.086 9.908 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.950 10.377 2.471 1.00 0.00 H new ATOM 0 HE ARG A 41 7.033 12.797 3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.126 10.006 3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.619 10.926 3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.964 13.988 4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.527 13.186 4.050 1.00 0.00 H new ATOM 599 N ILE A 42 3.555 11.500 -0.151 1.00 0.00 N ATOM 600 CA ILE A 42 3.879 12.237 -1.361 1.00 0.00 C ATOM 601 C ILE A 42 3.072 11.668 -2.530 1.00 0.00 C ATOM 602 O ILE A 42 3.013 10.454 -2.716 1.00 0.00 O ATOM 603 CB ILE A 42 5.390 12.238 -1.599 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.058 11.060 -0.887 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.008 13.578 -1.194 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.535 9.727 -1.425 1.00 0.00 C ATOM 0 H ILE A 42 3.298 10.525 -0.302 1.00 0.00 H new ATOM 0 HA ILE A 42 3.596 13.284 -1.257 1.00 0.00 H new ATOM 0 HB ILE A 42 5.568 12.111 -2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.138 11.113 -1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.869 11.123 0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.083 13.552 -1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.561 14.378 -1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.821 13.760 -0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.026 8.906 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.458 9.667 -1.265 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.748 9.657 -2.492 1.00 0.00 H new ATOM 618 N PRO A 43 2.455 12.597 -3.309 1.00 0.00 N ATOM 619 CA PRO A 43 1.655 12.201 -4.455 1.00 0.00 C ATOM 620 C PRO A 43 2.545 11.765 -5.620 1.00 0.00 C ATOM 621 O PRO A 43 2.206 10.834 -6.351 1.00 0.00 O ATOM 622 CB PRO A 43 0.804 13.417 -4.780 1.00 0.00 C ATOM 623 CG PRO A 43 1.487 14.596 -4.105 1.00 0.00 C ATOM 624 CD PRO A 43 2.503 14.044 -3.119 1.00 0.00 C ATOM 0 HA PRO A 43 1.026 11.335 -4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.736 13.569 -5.857 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.214 13.291 -4.411 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.978 15.228 -4.845 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.755 15.218 -3.590 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.500 14.437 -3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.250 14.318 -2.095 1.00 0.00 H new ATOM 632 N GLY A 44 3.666 12.458 -5.759 1.00 0.00 N ATOM 633 CA GLY A 44 4.607 12.153 -6.823 1.00 0.00 C ATOM 634 C GLY A 44 4.816 10.644 -6.955 1.00 0.00 C ATOM 635 O GLY A 44 5.132 10.149 -8.037 1.00 0.00 O ATOM 0 H GLY A 44 3.943 13.230 -5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.238 12.556 -7.766 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.561 12.639 -6.620 1.00 0.00 H new ATOM 639 N VAL A 45 4.632 9.953 -5.840 1.00 0.00 N ATOM 640 CA VAL A 45 4.797 8.509 -5.817 1.00 0.00 C ATOM 641 C VAL A 45 3.419 7.844 -5.777 1.00 0.00 C ATOM 642 O VAL A 45 2.406 8.517 -5.598 1.00 0.00 O ATOM 643 CB VAL A 45 5.691 8.103 -4.645 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.639 9.240 -4.258 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.854 7.655 -3.446 1.00 0.00 C ATOM 0 H VAL A 45 4.370 10.366 -4.945 1.00 0.00 H new ATOM 0 HA VAL A 45 5.297 8.167 -6.723 1.00 0.00 H new ATOM 0 HB VAL A 45 6.298 7.256 -4.965 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.263 8.925 -3.422 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.272 9.492 -5.109 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.058 10.115 -3.967 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.515 7.372 -2.627 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.209 8.474 -3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.241 6.800 -3.730 1.00 0.00 H new ATOM 655 N PRO A 46 3.427 6.495 -5.953 1.00 0.00 N ATOM 656 CA PRO A 46 2.191 5.732 -5.938 1.00 0.00 C ATOM 657 C PRO A 46 1.658 5.578 -4.512 1.00 0.00 C ATOM 658 O PRO A 46 1.993 4.617 -3.821 1.00 0.00 O ATOM 659 CB PRO A 46 2.543 4.403 -6.587 1.00 0.00 C ATOM 660 CG PRO A 46 4.057 4.293 -6.519 1.00 0.00 C ATOM 661 CD PRO A 46 4.609 5.665 -6.168 1.00 0.00 C ATOM 0 HA PRO A 46 1.385 6.226 -6.481 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.067 3.574 -6.062 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.195 4.368 -7.619 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.353 3.559 -5.769 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.458 3.953 -7.474 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.232 5.625 -5.275 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.230 6.060 -6.972 1.00 0.00 H new ATOM 669 N TRP A 47 0.838 6.539 -4.115 1.00 0.00 N ATOM 670 CA TRP A 47 0.255 6.523 -2.784 1.00 0.00 C ATOM 671 C TRP A 47 0.052 5.063 -2.374 1.00 0.00 C ATOM 672 O TRP A 47 0.517 4.640 -1.317 1.00 0.00 O ATOM 673 CB TRP A 47 -1.036 7.342 -2.740 1.00 0.00 C ATOM 674 CG TRP A 47 -0.825 8.821 -2.411 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.249 9.579 -2.671 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.761 9.696 -1.746 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.075 10.873 -2.224 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.186 10.946 -1.643 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.050 9.439 -1.247 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.827 12.038 -1.047 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.677 10.541 -0.654 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.112 11.806 -0.543 1.00 0.00 C ATOM 0 H TRP A 47 0.563 7.334 -4.692 1.00 0.00 H new ATOM 0 HA TRP A 47 0.923 6.997 -2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.537 7.263 -3.705 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.705 6.907 -1.997 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.139 9.222 -3.168 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.748 11.635 -2.305 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.519 8.469 -1.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.356 13.007 -0.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.670 10.398 -0.254 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.662 12.606 -0.070 1.00 0.00 H new ATOM 693 N CYS A 48 -0.644 4.333 -3.233 1.00 0.00 N ATOM 694 CA CYS A 48 -0.915 2.929 -2.974 1.00 0.00 C ATOM 695 C CYS A 48 0.160 2.095 -3.673 1.00 0.00 C ATOM 696 O CYS A 48 0.246 2.088 -4.900 1.00 0.00 O ATOM 697 CB CYS A 48 -2.324 2.533 -3.422 1.00 0.00 C ATOM 698 SG CYS A 48 -2.999 1.043 -2.601 1.00 0.00 S ATOM 0 H CYS A 48 -1.028 4.687 -4.109 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.879 2.741 -1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.998 3.370 -3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.314 2.364 -4.499 1.00 0.00 H new ATOM 703 N PHE A 49 0.955 1.412 -2.861 1.00 0.00 N ATOM 704 CA PHE A 49 2.022 0.577 -3.386 1.00 0.00 C ATOM 705 C PHE A 49 2.048 -0.783 -2.686 1.00 0.00 C ATOM 706 O PHE A 49 1.433 -0.956 -1.635 1.00 0.00 O ATOM 707 CB PHE A 49 3.338 1.306 -3.109 1.00 0.00 C ATOM 708 CG PHE A 49 3.447 1.876 -1.693 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.565 1.037 -0.629 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.426 3.222 -1.499 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.667 1.566 0.684 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.528 3.751 -0.185 1.00 0.00 C ATOM 713 CZ PHE A 49 3.646 2.912 0.879 1.00 0.00 C ATOM 0 H PHE A 49 0.881 1.420 -1.844 1.00 0.00 H new ATOM 0 HA PHE A 49 1.870 0.404 -4.451 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.166 0.617 -3.277 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.449 2.119 -3.827 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.581 -0.032 -0.783 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.332 3.888 -2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.761 0.900 1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.512 4.820 -0.031 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.723 3.314 1.878 1.00 0.00 H new ATOM 723 N LYS A 50 2.767 -1.713 -3.297 1.00 0.00 N ATOM 724 CA LYS A 50 2.882 -3.053 -2.745 1.00 0.00 C ATOM 725 C LYS A 50 3.616 -2.986 -1.404 1.00 0.00 C ATOM 726 O LYS A 50 4.274 -1.992 -1.101 1.00 0.00 O ATOM 727 CB LYS A 50 3.535 -3.995 -3.758 1.00 0.00 C ATOM 728 CG LYS A 50 2.826 -3.922 -5.112 1.00 0.00 C ATOM 729 CD LYS A 50 3.121 -5.166 -5.953 1.00 0.00 C ATOM 730 CE LYS A 50 2.265 -6.350 -5.499 1.00 0.00 C ATOM 731 NZ LYS A 50 2.119 -7.334 -6.595 1.00 0.00 N ATOM 0 H LYS A 50 3.276 -1.566 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 50 1.895 -3.470 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.586 -3.732 -3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.504 -5.018 -3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.751 -3.829 -4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.150 -3.030 -5.649 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.926 -4.953 -7.004 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.177 -5.423 -5.870 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.724 -6.827 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.282 -5.997 -5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.535 -8.131 -6.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.661 -6.880 -7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.058 -7.684 -6.875 1.00 0.00 H new ATOM 745 N PRO A 51 3.475 -4.086 -0.617 1.00 0.00 N ATOM 746 CA PRO A 51 4.117 -4.161 0.685 1.00 0.00 C ATOM 747 C PRO A 51 5.619 -4.414 0.541 1.00 0.00 C ATOM 748 O PRO A 51 6.031 -5.372 -0.112 1.00 0.00 O ATOM 749 CB PRO A 51 3.393 -5.280 1.416 1.00 0.00 C ATOM 750 CG PRO A 51 2.692 -6.095 0.341 1.00 0.00 C ATOM 751 CD PRO A 51 2.703 -5.282 -0.943 1.00 0.00 C ATOM 0 HA PRO A 51 4.047 -3.228 1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.094 -5.897 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.676 -4.879 2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.199 -7.048 0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.669 -6.322 0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.161 -5.839 -1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.692 -5.027 -1.259 1.00 0.00 H new ATOM 759 N LEU A 52 6.396 -3.539 1.162 1.00 0.00 N ATOM 760 CA LEU A 52 7.843 -3.655 1.112 1.00 0.00 C ATOM 761 C LEU A 52 8.234 -5.134 1.162 1.00 0.00 C ATOM 762 O LEU A 52 7.663 -5.905 1.931 1.00 0.00 O ATOM 763 CB LEU A 52 8.487 -2.812 2.214 1.00 0.00 C ATOM 764 CG LEU A 52 9.908 -3.210 2.620 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.588 -2.088 3.406 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.909 -4.532 3.390 1.00 0.00 C ATOM 0 H LEU A 52 6.050 -2.746 1.703 1.00 0.00 H new ATOM 0 HA LEU A 52 8.224 -3.255 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.502 -1.772 1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.851 -2.859 3.098 1.00 0.00 H new ATOM 0 HG LEU A 52 10.491 -3.366 1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.596 -2.397 3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.639 -1.191 2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.014 -1.876 4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.931 -4.791 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.305 -4.429 4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.492 -5.319 2.762 1.00 0.00 H new ATOM 778 N GLN A 53 9.205 -5.485 0.331 1.00 0.00 N ATOM 779 CA GLN A 53 9.678 -6.857 0.270 1.00 0.00 C ATOM 780 C GLN A 53 10.380 -7.235 1.576 1.00 0.00 C ATOM 781 O GLN A 53 11.605 -7.333 1.621 1.00 0.00 O ATOM 782 CB GLN A 53 10.604 -7.065 -0.930 1.00 0.00 C ATOM 783 CG GLN A 53 9.835 -7.632 -2.125 1.00 0.00 C ATOM 784 CD GLN A 53 9.631 -6.564 -3.202 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.034 -6.713 -4.344 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.985 -5.483 -2.776 1.00 0.00 N ATOM 0 H GLN A 53 9.677 -4.843 -0.305 1.00 0.00 H new ATOM 0 HA GLN A 53 8.817 -7.512 0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.065 -6.117 -1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.411 -7.744 -0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.380 -8.478 -2.545 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.867 -8.009 -1.794 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.675 -5.423 -1.806 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.799 -4.713 -3.419 1.00 0.00 H new