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= -0.0902 X(o=-0.09,f=-0.031) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 30:sc= -0.208 USER MOD Single : A 25 HIS : no HE2:sc= -8.08! C(o=-8.1!,f=-3.3!) USER MOD Single : A 27 THR OG1 : rot 140:sc= -2.09! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.64 X(o=-1.6,f=-1.8) USER MOD Single : A 33 ASN : amide:sc=-0.000989 K(o=-0.00099,f=-1.1) 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= -0.441 X(o=-0.44,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.760 -2.956 6.916 1.00 0.00 N ATOM 130 CA GLN A 10 4.417 -3.486 5.607 1.00 0.00 C ATOM 131 C GLN A 10 4.465 -2.375 4.556 1.00 0.00 C ATOM 132 O GLN A 10 4.871 -2.609 3.419 1.00 0.00 O ATOM 133 CB GLN A 10 3.043 -4.159 5.631 1.00 0.00 C ATOM 134 CG GLN A 10 3.037 -5.423 4.770 1.00 0.00 C ATOM 135 CD GLN A 10 1.615 -5.962 4.597 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.317 -7.107 4.895 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.757 -5.075 4.101 1.00 0.00 N ATOM 0 HA GLN A 10 5.152 -4.245 5.339 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.776 -4.412 6.657 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.287 -3.463 5.267 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.468 -5.204 3.793 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.665 -6.185 5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.073 -4.132 3.873 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.217 -5.337 3.949 1.00 0.00 H new ATOM 146 N CYS A 11 4.044 -1.190 4.973 1.00 0.00 N ATOM 147 CA CYS A 11 4.034 -0.043 4.082 1.00 0.00 C ATOM 148 C CYS A 11 5.060 0.971 4.592 1.00 0.00 C ATOM 149 O CYS A 11 4.768 2.162 4.685 1.00 0.00 O ATOM 150 CB CYS A 11 2.637 0.570 3.964 1.00 0.00 C ATOM 151 SG CYS A 11 1.260 -0.590 4.294 1.00 0.00 S ATOM 0 H CYS A 11 3.707 -1.000 5.917 1.00 0.00 H new ATOM 0 HA CYS A 11 4.307 -0.360 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.563 1.407 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.518 0.977 2.960 1.00 0.00 H new ATOM 156 N ALA A 12 6.241 0.461 4.909 1.00 0.00 N ATOM 157 CA ALA A 12 7.313 1.307 5.407 1.00 0.00 C ATOM 158 C ALA A 12 8.303 1.588 4.275 1.00 0.00 C ATOM 159 O ALA A 12 9.515 1.563 4.485 1.00 0.00 O ATOM 160 CB ALA A 12 7.977 0.634 6.610 1.00 0.00 C ATOM 0 H ALA A 12 6.479 -0.528 4.831 1.00 0.00 H new ATOM 0 HA ALA A 12 6.920 2.266 5.746 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.781 1.268 6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.238 0.484 7.397 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.386 -0.330 6.308 1.00 0.00 H new ATOM 166 N VAL A 13 7.751 1.848 3.099 1.00 0.00 N ATOM 167 CA VAL A 13 8.571 2.133 1.934 1.00 0.00 C ATOM 168 C VAL A 13 8.827 3.639 1.852 1.00 0.00 C ATOM 169 O VAL A 13 8.031 4.435 2.346 1.00 0.00 O ATOM 170 CB VAL A 13 7.906 1.570 0.676 1.00 0.00 C ATOM 171 CG1 VAL A 13 8.930 0.869 -0.219 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.757 0.627 1.038 1.00 0.00 C ATOM 0 H VAL A 13 6.746 1.867 2.928 1.00 0.00 H new ATOM 0 HA VAL A 13 9.541 1.643 2.020 1.00 0.00 H new ATOM 0 HB VAL A 13 7.488 2.406 0.115 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.431 0.478 -1.106 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.699 1.581 -0.519 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.391 0.048 0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.302 0.241 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.141 -0.203 1.631 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.009 1.170 1.615 1.00 0.00 H new ATOM 182 N PRO A 14 9.971 3.993 1.207 1.00 0.00 N ATOM 183 CA PRO A 14 10.342 5.389 1.054 1.00 0.00 C ATOM 184 C PRO A 14 9.487 6.070 -0.016 1.00 0.00 C ATOM 185 O PRO A 14 8.794 7.046 0.266 1.00 0.00 O ATOM 186 CB PRO A 14 11.822 5.367 0.707 1.00 0.00 C ATOM 187 CG PRO A 14 12.116 3.957 0.223 1.00 0.00 C ATOM 188 CD PRO A 14 10.938 3.077 0.609 1.00 0.00 C ATOM 0 HA PRO A 14 10.167 5.972 1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.053 6.101 -0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.431 5.616 1.576 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.262 3.947 -0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.036 3.583 0.673 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.519 2.572 -0.261 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.237 2.302 1.314 1.00 0.00 H new ATOM 196 N ALA A 15 9.565 5.528 -1.223 1.00 0.00 N ATOM 197 CA ALA A 15 8.807 6.071 -2.337 1.00 0.00 C ATOM 198 C ALA A 15 9.427 5.593 -3.652 1.00 0.00 C ATOM 199 O ALA A 15 8.755 5.553 -4.681 1.00 0.00 O ATOM 200 CB ALA A 15 8.767 7.597 -2.232 1.00 0.00 C ATOM 0 H ALA A 15 10.141 4.719 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 15 7.777 5.715 -2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.198 8.004 -3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.291 7.885 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.783 7.990 -2.259 1.00 0.00 H new ATOM 206 N LYS A 16 10.703 5.242 -3.574 1.00 0.00 N ATOM 207 CA LYS A 16 11.421 4.769 -4.744 1.00 0.00 C ATOM 208 C LYS A 16 11.347 3.241 -4.800 1.00 0.00 C ATOM 209 O LYS A 16 11.916 2.621 -5.697 1.00 0.00 O ATOM 210 CB LYS A 16 12.850 5.316 -4.754 1.00 0.00 C ATOM 211 CG LYS A 16 13.669 4.729 -3.602 1.00 0.00 C ATOM 212 CD LYS A 16 14.156 3.318 -3.939 1.00 0.00 C ATOM 213 CE LYS A 16 15.470 3.005 -3.221 1.00 0.00 C ATOM 214 NZ LYS A 16 15.884 1.609 -3.483 1.00 0.00 N ATOM 0 H LYS A 16 11.257 5.276 -2.718 1.00 0.00 H new ATOM 0 HA LYS A 16 10.954 5.145 -5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.328 5.077 -5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.828 6.403 -4.673 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.524 5.373 -3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.062 4.702 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.398 2.590 -3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.295 3.225 -5.016 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.248 3.690 -3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.351 3.160 -2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.778 1.413 -2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.149 0.959 -3.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.017 1.472 -4.505 1.00 0.00 H new ATOM 228 N ASP A 17 10.642 2.679 -3.829 1.00 0.00 N ATOM 229 CA ASP A 17 10.486 1.237 -3.756 1.00 0.00 C ATOM 230 C ASP A 17 9.000 0.883 -3.845 1.00 0.00 C ATOM 231 O ASP A 17 8.610 -0.249 -3.565 1.00 0.00 O ATOM 232 CB ASP A 17 11.023 0.691 -2.431 1.00 0.00 C ATOM 233 CG ASP A 17 12.307 -0.134 -2.543 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.854 -0.181 -3.666 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.712 -0.698 -1.504 1.00 0.00 O ATOM 0 H ASP A 17 10.172 3.197 -3.086 1.00 0.00 H new ATOM 0 HA ASP A 17 11.045 0.796 -4.581 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.205 1.529 -1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.252 0.074 -1.971 1.00 0.00 H new ATOM 240 N ARG A 18 8.212 1.873 -4.237 1.00 0.00 N ATOM 241 CA ARG A 18 6.778 1.681 -4.367 1.00 0.00 C ATOM 242 C ARG A 18 6.459 0.917 -5.653 1.00 0.00 C ATOM 243 O ARG A 18 6.506 1.483 -6.744 1.00 0.00 O ATOM 244 CB ARG A 18 6.041 3.022 -4.383 1.00 0.00 C ATOM 245 CG ARG A 18 6.595 3.964 -3.312 1.00 0.00 C ATOM 246 CD ARG A 18 6.428 3.364 -1.915 1.00 0.00 C ATOM 247 NE ARG A 18 6.630 4.410 -0.887 1.00 0.00 N ATOM 248 CZ ARG A 18 5.845 5.487 -0.747 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.801 5.666 -1.568 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.104 6.384 0.214 1.00 0.00 N ATOM 0 H ARG A 18 8.540 2.811 -4.469 1.00 0.00 H new ATOM 0 HA ARG A 18 6.442 1.105 -3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.140 3.484 -5.365 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.977 2.858 -4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.650 4.159 -3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.079 4.923 -3.364 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.433 2.930 -1.813 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.145 2.556 -1.769 1.00 0.00 H new ATOM 0 HE ARG A 18 7.416 4.304 -0.245 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.604 4.983 -2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.203 6.486 -1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.899 6.247 0.839 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.507 7.204 0.321 1.00 0.00 H new ATOM 264 N VAL A 19 6.142 -0.359 -5.483 1.00 0.00 N ATOM 265 CA VAL A 19 5.816 -1.207 -6.617 1.00 0.00 C ATOM 266 C VAL A 19 4.552 -0.677 -7.297 1.00 0.00 C ATOM 267 O VAL A 19 4.258 -1.038 -8.435 1.00 0.00 O ATOM 268 CB VAL A 19 5.686 -2.662 -6.162 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.796 -3.619 -7.350 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.725 -2.996 -5.090 1.00 0.00 C ATOM 0 H VAL A 19 6.104 -0.826 -4.577 1.00 0.00 H new ATOM 0 HA VAL A 19 6.617 -1.183 -7.356 1.00 0.00 H new ATOM 0 HB VAL A 19 4.697 -2.788 -5.721 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.700 -4.647 -6.999 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.002 -3.404 -8.065 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.764 -3.489 -7.833 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.611 -4.036 -4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.726 -2.844 -5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.580 -2.346 -4.227 1.00 0.00 H new ATOM 280 N ASP A 20 3.837 0.169 -6.570 1.00 0.00 N ATOM 281 CA ASP A 20 2.611 0.751 -7.088 1.00 0.00 C ATOM 282 C ASP A 20 1.638 -0.368 -7.462 1.00 0.00 C ATOM 283 O ASP A 20 1.906 -1.150 -8.373 1.00 0.00 O ATOM 284 CB ASP A 20 2.884 1.580 -8.346 1.00 0.00 C ATOM 285 CG ASP A 20 1.666 2.308 -8.917 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.642 2.349 -8.201 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.786 2.808 -10.056 1.00 0.00 O ATOM 0 H ASP A 20 4.084 0.465 -5.626 1.00 0.00 H new ATOM 0 HA ASP A 20 2.191 1.395 -6.315 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.655 2.316 -8.118 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.289 0.923 -9.115 1.00 0.00 H new ATOM 292 N CYS A 21 0.529 -0.410 -6.738 1.00 0.00 N ATOM 293 CA CYS A 21 -0.486 -1.422 -6.982 1.00 0.00 C ATOM 294 C CYS A 21 -1.316 -0.987 -8.191 1.00 0.00 C ATOM 295 O CYS A 21 -1.892 -1.823 -8.886 1.00 0.00 O ATOM 296 CB CYS A 21 -1.357 -1.658 -5.747 1.00 0.00 C ATOM 297 SG CYS A 21 -0.649 -1.037 -4.178 1.00 0.00 S ATOM 0 H CYS A 21 0.311 0.240 -5.983 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.007 -2.378 -7.196 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.325 -1.182 -5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.540 -2.728 -5.648 1.00 0.00 H new ATOM 302 N GLY A 22 -1.352 0.320 -8.405 1.00 0.00 N ATOM 303 CA GLY A 22 -2.103 0.876 -9.518 1.00 0.00 C ATOM 304 C GLY A 22 -3.607 0.830 -9.243 1.00 0.00 C ATOM 305 O GLY A 22 -4.318 -0.009 -9.794 1.00 0.00 O ATOM 0 H GLY A 22 -0.873 1.010 -7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.793 1.906 -9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.879 0.318 -10.427 1.00 0.00 H new ATOM 309 N TYR A 23 -4.048 1.743 -8.389 1.00 0.00 N ATOM 310 CA TYR A 23 -5.455 1.818 -8.034 1.00 0.00 C ATOM 311 C TYR A 23 -5.905 3.272 -7.881 1.00 0.00 C ATOM 312 O TYR A 23 -5.143 4.115 -7.412 1.00 0.00 O ATOM 313 CB TYR A 23 -5.586 1.111 -6.683 1.00 0.00 C ATOM 314 CG TYR A 23 -6.881 0.311 -6.522 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.247 -0.609 -7.484 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.682 0.510 -5.416 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.466 -1.361 -7.332 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.900 -0.242 -5.265 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.232 -1.141 -6.231 1.00 0.00 C ATOM 320 OH TYR A 23 -10.383 -1.851 -6.088 1.00 0.00 O ATOM 0 H TYR A 23 -3.455 2.437 -7.933 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.072 1.360 -8.808 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.737 0.439 -6.552 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.529 1.855 -5.888 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.620 -0.765 -8.350 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.395 1.230 -4.664 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.765 -2.084 -8.077 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.536 -0.096 -4.404 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.284 -2.725 -6.520 1.00 0.00 H new ATOM 330 N PRO A 24 -7.175 3.527 -8.297 1.00 0.00 N ATOM 331 CA PRO A 24 -7.736 4.864 -8.211 1.00 0.00 C ATOM 332 C PRO A 24 -8.102 5.214 -6.767 1.00 0.00 C ATOM 333 O PRO A 24 -7.371 5.940 -6.096 1.00 0.00 O ATOM 334 CB PRO A 24 -8.938 4.847 -9.141 1.00 0.00 C ATOM 335 CG PRO A 24 -9.280 3.381 -9.353 1.00 0.00 C ATOM 336 CD PRO A 24 -8.106 2.552 -8.858 1.00 0.00 C ATOM 0 HA PRO A 24 -7.028 5.637 -8.511 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.779 5.385 -8.703 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.706 5.335 -10.088 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.188 3.119 -8.810 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.470 3.182 -10.408 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.421 1.828 -8.107 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.648 1.989 -9.671 1.00 0.00 H new ATOM 344 N HIS A 25 -9.234 4.679 -6.332 1.00 0.00 N ATOM 345 CA HIS A 25 -9.706 4.926 -4.980 1.00 0.00 C ATOM 346 C HIS A 25 -8.740 4.293 -3.976 1.00 0.00 C ATOM 347 O HIS A 25 -8.829 3.099 -3.691 1.00 0.00 O ATOM 348 CB HIS A 25 -11.145 4.435 -4.809 1.00 0.00 C ATOM 349 CG HIS A 25 -11.268 3.161 -4.007 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.861 3.116 -2.758 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.870 1.888 -4.291 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.816 1.867 -2.318 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.200 1.107 -3.269 1.00 0.00 N ATOM 0 H HIS A 25 -9.837 4.076 -6.891 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.724 5.999 -4.787 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.729 5.216 -4.323 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.583 4.276 -5.794 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.264 3.910 -2.260 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.371 1.569 -5.194 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.200 1.513 -1.373 1.00 0.00 H new ATOM 362 N VAL A 26 -7.840 5.120 -3.467 1.00 0.00 N ATOM 363 CA VAL A 26 -6.859 4.656 -2.500 1.00 0.00 C ATOM 364 C VAL A 26 -6.922 5.538 -1.252 1.00 0.00 C ATOM 365 O VAL A 26 -6.808 6.760 -1.343 1.00 0.00 O ATOM 366 CB VAL A 26 -5.469 4.625 -3.140 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.381 3.532 -4.207 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.102 5.991 -3.723 1.00 0.00 C ATOM 0 H VAL A 26 -7.769 6.109 -3.706 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.083 3.636 -2.188 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.746 4.390 -2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.383 3.532 -4.646 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.577 2.562 -3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.120 3.723 -4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.110 5.941 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.831 6.269 -4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.104 6.738 -2.929 1.00 0.00 H new ATOM 378 N THR A 27 -7.104 4.885 -0.113 1.00 0.00 N ATOM 379 CA THR A 27 -7.184 5.594 1.152 1.00 0.00 C ATOM 380 C THR A 27 -6.207 4.993 2.164 1.00 0.00 C ATOM 381 O THR A 27 -5.630 3.934 1.921 1.00 0.00 O ATOM 382 CB THR A 27 -8.640 5.562 1.621 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.781 4.281 2.229 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.630 5.531 0.455 1.00 0.00 C ATOM 0 H THR A 27 -7.198 3.872 -0.041 1.00 0.00 H new ATOM 0 HA THR A 27 -6.886 6.636 1.040 1.00 0.00 H new ATOM 0 HB THR A 27 -8.840 6.434 2.244 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.326 4.362 3.040 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.648 5.509 0.843 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.495 6.420 -0.160 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.453 4.641 -0.149 1.00 0.00 H new ATOM 392 N PRO A 28 -6.047 5.713 3.306 1.00 0.00 N ATOM 393 CA PRO A 28 -5.149 5.261 4.356 1.00 0.00 C ATOM 394 C PRO A 28 -5.759 4.095 5.135 1.00 0.00 C ATOM 395 O PRO A 28 -5.622 4.019 6.355 1.00 0.00 O ATOM 396 CB PRO A 28 -4.903 6.488 5.218 1.00 0.00 C ATOM 397 CG PRO A 28 -6.029 7.457 4.896 1.00 0.00 C ATOM 398 CD PRO A 28 -6.713 6.971 3.628 1.00 0.00 C ATOM 0 HA PRO A 28 -4.209 4.870 3.966 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.903 6.228 6.276 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.932 6.931 4.998 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.741 7.503 5.720 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.637 8.465 4.757 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.781 6.824 3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.607 7.694 2.819 1.00 0.00 H new ATOM 406 N LYS A 29 -6.421 3.214 4.399 1.00 0.00 N ATOM 407 CA LYS A 29 -7.054 2.056 5.006 1.00 0.00 C ATOM 408 C LYS A 29 -7.706 1.205 3.914 1.00 0.00 C ATOM 409 O LYS A 29 -7.450 0.006 3.821 1.00 0.00 O ATOM 410 CB LYS A 29 -8.022 2.490 6.108 1.00 0.00 C ATOM 411 CG LYS A 29 -8.130 1.419 7.196 1.00 0.00 C ATOM 412 CD LYS A 29 -9.155 0.350 6.814 1.00 0.00 C ATOM 413 CE LYS A 29 -9.279 -0.708 7.912 1.00 0.00 C ATOM 414 NZ LYS A 29 -10.137 -0.214 9.013 1.00 0.00 N ATOM 0 H LYS A 29 -6.533 3.279 3.387 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.310 1.429 5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.681 3.427 6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.006 2.678 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.156 0.955 7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.417 1.882 8.140 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.125 0.816 6.642 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.859 -0.125 5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.701 -1.624 7.497 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.291 -0.958 8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.211 -0.944 9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.719 0.647 9.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.085 0.002 8.644 1.00 0.00 H new ATOM 428 N GLU A 30 -8.535 1.860 3.115 1.00 0.00 N ATOM 429 CA GLU A 30 -9.226 1.179 2.033 1.00 0.00 C ATOM 430 C GLU A 30 -8.219 0.647 1.012 1.00 0.00 C ATOM 431 O GLU A 30 -8.387 -0.450 0.482 1.00 0.00 O ATOM 432 CB GLU A 30 -10.247 2.103 1.367 1.00 0.00 C ATOM 433 CG GLU A 30 -11.565 1.370 1.109 1.00 0.00 C ATOM 434 CD GLU A 30 -12.692 2.359 0.806 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.407 3.344 0.092 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.815 2.107 1.296 1.00 0.00 O ATOM 0 H GLU A 30 -8.744 2.855 3.195 1.00 0.00 H new ATOM 0 HA GLU A 30 -9.771 0.333 2.451 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.427 2.970 2.003 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.844 2.477 0.426 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.445 0.682 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.828 0.769 1.980 1.00 0.00 H new ATOM 443 N CYS A 31 -7.194 1.450 0.766 1.00 0.00 N ATOM 444 CA CYS A 31 -6.159 1.074 -0.182 1.00 0.00 C ATOM 445 C CYS A 31 -5.426 -0.151 0.367 1.00 0.00 C ATOM 446 O CYS A 31 -5.073 -1.057 -0.386 1.00 0.00 O ATOM 447 CB CYS A 31 -5.201 2.234 -0.464 1.00 0.00 C ATOM 448 SG CYS A 31 -3.507 1.732 -0.939 1.00 0.00 S ATOM 0 H CYS A 31 -7.058 2.360 1.207 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.614 0.824 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.620 2.847 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.143 2.863 0.424 1.00 0.00 H new ATOM 453 N ASN A 32 -5.218 -0.139 1.676 1.00 0.00 N ATOM 454 CA ASN A 32 -4.533 -1.238 2.335 1.00 0.00 C ATOM 455 C ASN A 32 -5.546 -2.334 2.675 1.00 0.00 C ATOM 456 O ASN A 32 -5.185 -3.362 3.246 1.00 0.00 O ATOM 457 CB ASN A 32 -3.880 -0.777 3.639 1.00 0.00 C ATOM 458 CG ASN A 32 -4.480 -1.508 4.841 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.895 -2.421 5.401 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.677 -1.057 5.206 1.00 0.00 N ATOM 0 H ASN A 32 -5.512 0.614 2.298 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.764 -1.610 1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.806 -0.960 3.597 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.016 0.298 3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.161 -1.479 5.998 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.111 -0.289 4.694 1.00 0.00 H new ATOM 467 N ASN A 33 -6.793 -2.077 2.309 1.00 0.00 N ATOM 468 CA ASN A 33 -7.860 -3.028 2.569 1.00 0.00 C ATOM 469 C ASN A 33 -8.168 -3.804 1.287 1.00 0.00 C ATOM 470 O ASN A 33 -8.473 -4.995 1.336 1.00 0.00 O ATOM 471 CB ASN A 33 -9.140 -2.314 3.008 1.00 0.00 C ATOM 472 CG ASN A 33 -10.194 -3.318 3.479 1.00 0.00 C ATOM 473 OD1 ASN A 33 -9.897 -4.444 3.844 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.438 -2.849 3.451 1.00 0.00 N ATOM 0 H ASN A 33 -7.088 -1.224 1.834 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.530 -3.697 3.364 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.913 -1.615 3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.536 -1.728 2.179 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.213 -3.442 3.746 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.617 -1.896 3.134 1.00 0.00 H new ATOM 481 N ARG A 34 -8.078 -3.098 0.169 1.00 0.00 N ATOM 482 CA ARG A 34 -8.343 -3.706 -1.124 1.00 0.00 C ATOM 483 C ARG A 34 -7.332 -4.819 -1.405 1.00 0.00 C ATOM 484 O ARG A 34 -7.581 -5.695 -2.231 1.00 0.00 O ATOM 485 CB ARG A 34 -8.273 -2.667 -2.245 1.00 0.00 C ATOM 486 CG ARG A 34 -9.303 -2.968 -3.336 1.00 0.00 C ATOM 487 CD ARG A 34 -10.724 -2.939 -2.771 1.00 0.00 C ATOM 488 NE ARG A 34 -11.403 -4.227 -3.042 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.468 -4.672 -2.362 1.00 0.00 C ATOM 490 NH1 ARG A 34 -12.983 -3.937 -1.366 1.00 0.00 N ATOM 491 NH2 ARG A 34 -13.019 -5.852 -2.677 1.00 0.00 N ATOM 0 H ARG A 34 -7.825 -2.111 0.132 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.349 -4.124 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.451 -1.673 -1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.272 -2.659 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.212 -2.236 -4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.101 -3.946 -3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.694 -2.753 -1.697 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.286 -2.120 -3.220 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.037 -4.812 -3.793 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.564 -3.039 -1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -13.794 -4.276 -0.849 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.628 -6.412 -3.435 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.830 -6.191 -2.159 1.00 0.00 H new ATOM 505 N GLY A 35 -6.212 -4.748 -0.700 1.00 0.00 N ATOM 506 CA GLY A 35 -5.161 -5.739 -0.863 1.00 0.00 C ATOM 507 C GLY A 35 -3.868 -5.090 -1.359 1.00 0.00 C ATOM 508 O GLY A 35 -3.463 -5.298 -2.502 1.00 0.00 O ATOM 0 H GLY A 35 -6.009 -4.020 -0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.979 -6.241 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.483 -6.503 -1.570 1.00 0.00 H new ATOM 512 N CYS A 36 -3.254 -4.317 -0.475 1.00 0.00 N ATOM 513 CA CYS A 36 -2.014 -3.637 -0.809 1.00 0.00 C ATOM 514 C CYS A 36 -1.652 -2.704 0.349 1.00 0.00 C ATOM 515 O CYS A 36 -2.040 -2.946 1.490 1.00 0.00 O ATOM 516 CB CYS A 36 -2.122 -2.884 -2.136 1.00 0.00 C ATOM 517 SG CYS A 36 -0.716 -3.138 -3.279 1.00 0.00 S ATOM 0 H CYS A 36 -3.592 -4.147 0.472 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.219 -4.370 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.040 -3.190 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.214 -1.818 -1.926 1.00 0.00 H new ATOM 522 N CYS A 37 -0.912 -1.658 0.013 1.00 0.00 N ATOM 523 CA CYS A 37 -0.492 -0.688 1.011 1.00 0.00 C ATOM 524 C CYS A 37 -0.830 0.711 0.492 1.00 0.00 C ATOM 525 O CYS A 37 -0.904 0.928 -0.717 1.00 0.00 O ATOM 526 CB CYS A 37 0.994 -0.828 1.347 1.00 0.00 C ATOM 527 SG CYS A 37 1.358 -1.912 2.776 1.00 0.00 S ATOM 0 H CYS A 37 -0.592 -1.461 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.026 -0.868 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.515 -1.217 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.402 0.163 1.547 1.00 0.00 H new ATOM 532 N PHE A 38 -1.026 1.625 1.432 1.00 0.00 N ATOM 533 CA PHE A 38 -1.354 2.997 1.085 1.00 0.00 C ATOM 534 C PHE A 38 -0.267 3.960 1.567 1.00 0.00 C ATOM 535 O PHE A 38 0.673 3.550 2.245 1.00 0.00 O ATOM 536 CB PHE A 38 -2.668 3.335 1.791 1.00 0.00 C ATOM 537 CG PHE A 38 -3.088 4.800 1.657 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.863 5.192 0.611 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.686 5.710 2.584 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.253 6.552 0.486 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.076 7.070 2.460 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.851 7.463 1.413 1.00 0.00 C ATOM 0 H PHE A 38 -0.964 1.442 2.433 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.436 3.097 0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.459 2.703 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.573 3.090 2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.182 4.469 -0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.070 5.399 3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.869 6.863 -0.345 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.757 7.792 3.197 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.147 8.497 1.318 1.00 0.00 H new ATOM 552 N ASP A 39 -0.433 5.221 1.197 1.00 0.00 N ATOM 553 CA ASP A 39 0.523 6.245 1.584 1.00 0.00 C ATOM 554 C ASP A 39 0.072 7.595 1.022 1.00 0.00 C ATOM 555 O ASP A 39 -0.451 7.666 -0.089 1.00 0.00 O ATOM 556 CB ASP A 39 1.914 5.941 1.023 1.00 0.00 C ATOM 557 CG ASP A 39 2.920 7.089 1.131 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.860 7.979 0.256 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.726 7.050 2.085 1.00 0.00 O ATOM 0 H ASP A 39 -1.214 5.557 0.634 1.00 0.00 H new ATOM 0 HA ASP A 39 0.570 6.268 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.318 5.074 1.545 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.813 5.664 -0.026 1.00 0.00 H new ATOM 564 N SER A 40 0.291 8.633 1.816 1.00 0.00 N ATOM 565 CA SER A 40 -0.086 9.977 1.412 1.00 0.00 C ATOM 566 C SER A 40 1.035 10.960 1.753 1.00 0.00 C ATOM 567 O SER A 40 0.817 12.170 1.784 1.00 0.00 O ATOM 568 CB SER A 40 -1.392 10.408 2.084 1.00 0.00 C ATOM 569 OG SER A 40 -1.254 10.517 3.498 1.00 0.00 O ATOM 0 H SER A 40 0.725 8.570 2.737 1.00 0.00 H new ATOM 0 HA SER A 40 -0.246 9.978 0.334 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.710 11.367 1.676 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.175 9.687 1.851 1.00 0.00 H new ATOM 0 HG SER A 40 -2.108 10.796 3.890 1.00 0.00 H new ATOM 575 N ARG A 41 2.212 10.404 1.999 1.00 0.00 N ATOM 576 CA ARG A 41 3.369 11.216 2.336 1.00 0.00 C ATOM 577 C ARG A 41 3.810 12.040 1.124 1.00 0.00 C ATOM 578 O ARG A 41 4.304 13.156 1.274 1.00 0.00 O ATOM 579 CB ARG A 41 4.536 10.346 2.805 1.00 0.00 C ATOM 580 CG ARG A 41 5.264 10.993 3.985 1.00 0.00 C ATOM 581 CD ARG A 41 6.715 11.316 3.623 1.00 0.00 C ATOM 582 NE ARG A 41 7.556 10.107 3.776 1.00 0.00 N ATOM 583 CZ ARG A 41 8.847 10.042 3.427 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.455 11.114 2.902 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.532 8.903 3.602 1.00 0.00 N ATOM 0 H ARG A 41 2.390 9.400 1.972 1.00 0.00 H new ATOM 0 HA ARG A 41 3.080 11.883 3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.167 9.363 3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.234 10.194 1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.747 11.906 4.280 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.240 10.322 4.844 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.770 11.680 2.597 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.090 12.113 4.265 1.00 0.00 H new ATOM 0 HE ARG A 41 7.125 9.272 4.172 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.934 11.981 2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.439 11.063 2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.070 8.086 4.001 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.515 8.853 3.336 1.00 0.00 H new ATOM 599 N ILE A 42 3.616 11.457 -0.050 1.00 0.00 N ATOM 600 CA ILE A 42 3.988 12.122 -1.286 1.00 0.00 C ATOM 601 C ILE A 42 3.147 11.562 -2.435 1.00 0.00 C ATOM 602 O ILE A 42 3.109 10.351 -2.648 1.00 0.00 O ATOM 603 CB ILE A 42 5.496 12.016 -1.520 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.083 10.816 -0.774 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.202 13.322 -1.149 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.475 9.506 -1.280 1.00 0.00 C ATOM 0 H ILE A 42 3.206 10.531 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 42 3.773 13.189 -1.223 1.00 0.00 H new ATOM 0 HB ILE A 42 5.666 11.849 -2.584 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.165 10.794 -0.907 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.895 10.920 0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.273 13.219 -1.325 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.810 14.134 -1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.027 13.544 -0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.909 8.669 -0.734 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.396 9.521 -1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.686 9.394 -2.343 1.00 0.00 H new ATOM 618 N PRO A 43 2.476 12.493 -3.164 1.00 0.00 N ATOM 619 CA PRO A 43 1.638 12.105 -4.286 1.00 0.00 C ATOM 620 C PRO A 43 2.489 11.718 -5.498 1.00 0.00 C ATOM 621 O PRO A 43 2.102 10.853 -6.282 1.00 0.00 O ATOM 622 CB PRO A 43 0.746 13.308 -4.546 1.00 0.00 C ATOM 623 CG PRO A 43 1.428 14.486 -3.871 1.00 0.00 C ATOM 624 CD PRO A 43 2.498 13.936 -2.941 1.00 0.00 C ATOM 0 HA PRO A 43 1.038 11.219 -4.076 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.630 13.484 -5.615 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.253 13.149 -4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.872 15.147 -4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.703 15.077 -3.311 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.477 14.357 -3.170 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.282 14.179 -1.901 1.00 0.00 H new ATOM 632 N GLY A 44 3.631 12.379 -5.613 1.00 0.00 N ATOM 633 CA GLY A 44 4.540 12.115 -6.716 1.00 0.00 C ATOM 634 C GLY A 44 4.739 10.611 -6.915 1.00 0.00 C ATOM 635 O GLY A 44 5.064 10.164 -8.014 1.00 0.00 O ATOM 0 H GLY A 44 3.948 13.097 -4.961 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.146 12.557 -7.631 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.502 12.590 -6.521 1.00 0.00 H new ATOM 639 N VAL A 45 4.535 9.871 -5.835 1.00 0.00 N ATOM 640 CA VAL A 45 4.688 8.427 -5.877 1.00 0.00 C ATOM 641 C VAL A 45 3.306 7.771 -5.833 1.00 0.00 C ATOM 642 O VAL A 45 2.299 8.449 -5.637 1.00 0.00 O ATOM 643 CB VAL A 45 5.605 7.965 -4.743 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.584 9.071 -4.344 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.791 7.491 -3.538 1.00 0.00 C ATOM 0 H VAL A 45 4.265 10.245 -4.925 1.00 0.00 H new ATOM 0 HA VAL A 45 5.165 8.120 -6.808 1.00 0.00 H new ATOM 0 HB VAL A 45 6.187 7.118 -5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.224 8.716 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.199 9.340 -5.203 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.027 9.946 -4.008 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.467 7.168 -2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.170 8.309 -3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.155 6.657 -3.834 1.00 0.00 H new ATOM 655 N PRO A 46 3.303 6.424 -6.024 1.00 0.00 N ATOM 656 CA PRO A 46 2.062 5.669 -6.009 1.00 0.00 C ATOM 657 C PRO A 46 1.540 5.502 -4.580 1.00 0.00 C ATOM 658 O PRO A 46 1.864 4.525 -3.907 1.00 0.00 O ATOM 659 CB PRO A 46 2.398 4.346 -6.677 1.00 0.00 C ATOM 660 CG PRO A 46 3.913 4.224 -6.622 1.00 0.00 C ATOM 661 CD PRO A 46 4.477 5.588 -6.260 1.00 0.00 C ATOM 0 HA PRO A 46 1.255 6.174 -6.540 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.920 3.514 -6.159 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.042 4.327 -7.707 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.210 3.480 -5.883 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.304 3.892 -7.584 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.108 5.533 -5.373 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.093 5.988 -7.065 1.00 0.00 H new ATOM 669 N TRP A 47 0.740 6.471 -4.160 1.00 0.00 N ATOM 670 CA TRP A 47 0.170 6.444 -2.824 1.00 0.00 C ATOM 671 C TRP A 47 -0.057 4.981 -2.436 1.00 0.00 C ATOM 672 O TRP A 47 0.415 4.532 -1.392 1.00 0.00 O ATOM 673 CB TRP A 47 -1.107 7.285 -2.755 1.00 0.00 C ATOM 674 CG TRP A 47 -0.868 8.748 -2.378 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.236 9.482 -2.575 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.805 9.632 -1.726 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.080 10.768 -2.100 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.200 10.862 -1.567 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.119 9.399 -1.284 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.835 11.956 -0.966 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.739 10.502 -0.686 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.145 11.747 -0.519 1.00 0.00 C ATOM 0 H TRP A 47 0.473 7.280 -4.721 1.00 0.00 H new ATOM 0 HA TRP A 47 0.854 6.894 -2.104 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.608 7.247 -3.722 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.785 6.839 -2.027 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.135 9.113 -3.046 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.776 11.513 -2.134 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.611 8.444 -1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.341 12.910 -0.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.751 10.377 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.692 12.550 -0.046 1.00 0.00 H new ATOM 693 N CYS A 48 -0.778 4.279 -3.297 1.00 0.00 N ATOM 694 CA CYS A 48 -1.072 2.876 -3.058 1.00 0.00 C ATOM 695 C CYS A 48 -0.003 2.035 -3.757 1.00 0.00 C ATOM 696 O CYS A 48 0.097 2.046 -4.983 1.00 0.00 O ATOM 697 CB CYS A 48 -2.483 2.507 -3.522 1.00 0.00 C ATOM 698 SG CYS A 48 -3.216 1.060 -2.673 1.00 0.00 S ATOM 0 H CYS A 48 -1.168 4.655 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.048 2.674 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.136 3.367 -3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.458 2.308 -4.593 1.00 0.00 H new ATOM 703 N PHE A 49 0.769 1.325 -2.948 1.00 0.00 N ATOM 704 CA PHE A 49 1.828 0.479 -3.474 1.00 0.00 C ATOM 705 C PHE A 49 1.866 -0.867 -2.747 1.00 0.00 C ATOM 706 O PHE A 49 1.264 -1.020 -1.685 1.00 0.00 O ATOM 707 CB PHE A 49 3.148 1.213 -3.233 1.00 0.00 C ATOM 708 CG PHE A 49 3.301 1.770 -1.816 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.449 0.921 -0.764 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.289 3.114 -1.609 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.591 1.438 0.551 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.431 3.631 -0.294 1.00 0.00 C ATOM 713 CZ PHE A 49 3.579 2.782 0.758 1.00 0.00 C ATOM 0 H PHE A 49 0.683 1.318 -1.932 1.00 0.00 H new ATOM 0 HA PHE A 49 1.658 0.285 -4.533 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.973 0.530 -3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.231 2.033 -3.946 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.459 -0.146 -0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.171 3.788 -2.445 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.709 0.764 1.387 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.421 4.698 -0.129 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.687 3.175 1.758 1.00 0.00 H new ATOM 723 N LYS A 50 2.579 -1.807 -3.349 1.00 0.00 N ATOM 724 CA LYS A 50 2.704 -3.135 -2.772 1.00 0.00 C ATOM 725 C LYS A 50 3.426 -3.037 -1.427 1.00 0.00 C ATOM 726 O LYS A 50 4.073 -2.032 -1.138 1.00 0.00 O ATOM 727 CB LYS A 50 3.376 -4.088 -3.763 1.00 0.00 C ATOM 728 CG LYS A 50 2.564 -4.199 -5.055 1.00 0.00 C ATOM 729 CD LYS A 50 2.881 -5.502 -5.792 1.00 0.00 C ATOM 730 CE LYS A 50 3.062 -5.253 -7.291 1.00 0.00 C ATOM 731 NZ LYS A 50 2.174 -6.141 -8.074 1.00 0.00 N ATOM 0 H LYS A 50 3.076 -1.676 -4.230 1.00 0.00 H new ATOM 0 HA LYS A 50 1.719 -3.559 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.381 -3.732 -3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.482 -5.074 -3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.500 -4.157 -4.824 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.784 -3.349 -5.701 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.788 -5.945 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.076 -6.219 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.840 -4.211 -7.522 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.101 -5.428 -7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.309 -5.959 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.405 -7.134 -7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.183 -5.955 -7.818 1.00 0.00 H new ATOM 745 N PRO A 51 3.288 -4.122 -0.620 1.00 0.00 N ATOM 746 CA PRO A 51 3.919 -4.168 0.688 1.00 0.00 C ATOM 747 C PRO A 51 5.425 -4.411 0.562 1.00 0.00 C ATOM 748 O PRO A 51 5.851 -5.379 -0.065 1.00 0.00 O ATOM 749 CB PRO A 51 3.199 -5.279 1.435 1.00 0.00 C ATOM 750 CG PRO A 51 2.514 -6.120 0.370 1.00 0.00 C ATOM 751 CD PRO A 51 2.529 -5.331 -0.929 1.00 0.00 C ATOM 0 HA PRO A 51 3.836 -3.225 1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.901 -5.879 2.015 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.473 -4.871 2.137 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.031 -7.072 0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.490 -6.350 0.665 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.999 -5.899 -1.732 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.518 -5.091 -1.258 1.00 0.00 H new ATOM 759 N LEU A 52 6.189 -3.514 1.168 1.00 0.00 N ATOM 760 CA LEU A 52 7.638 -3.618 1.131 1.00 0.00 C ATOM 761 C LEU A 52 8.041 -5.091 1.217 1.00 0.00 C ATOM 762 O LEU A 52 7.582 -5.814 2.101 1.00 0.00 O ATOM 763 CB LEU A 52 8.266 -2.744 2.218 1.00 0.00 C ATOM 764 CG LEU A 52 9.684 -3.124 2.649 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.345 -1.985 3.427 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.685 -4.434 3.439 1.00 0.00 C ATOM 0 H LEU A 52 5.832 -2.712 1.687 1.00 0.00 H new ATOM 0 HA LEU A 52 8.023 -3.236 0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.279 -1.713 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.621 -2.772 3.096 1.00 0.00 H new ATOM 0 HG LEU A 52 10.280 -3.289 1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.352 -2.282 3.721 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.398 -1.097 2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.757 -1.764 4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.705 -4.681 3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.068 -4.322 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.283 -5.234 2.817 1.00 0.00 H new ATOM 778 N GLN A 53 8.896 -5.494 0.288 1.00 0.00 N ATOM 779 CA GLN A 53 9.366 -6.868 0.248 1.00 0.00 C ATOM 780 C GLN A 53 10.152 -7.197 1.519 1.00 0.00 C ATOM 781 O GLN A 53 11.381 -7.239 1.499 1.00 0.00 O ATOM 782 CB GLN A 53 10.212 -7.122 -1.001 1.00 0.00 C ATOM 783 CG GLN A 53 11.399 -6.159 -1.065 1.00 0.00 C ATOM 784 CD GLN A 53 11.211 -5.129 -2.181 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.312 -5.427 -3.359 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.933 -3.904 -1.744 1.00 0.00 N ATOM 0 H GLN A 53 9.275 -4.892 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 53 8.499 -7.527 0.199 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.573 -8.150 -0.997 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.595 -7.004 -1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.509 -5.648 -0.109 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.318 -6.720 -1.234 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.863 -3.723 -0.743 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.790 -3.145 -2.410 1.00 0.00 H new