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=-0.00861 X(o=-0.0086,f=-0.072) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 15:sc= -0.538 USER MOD Single : A 25 HIS : no HE2:sc= -7.86! C(o=-7.9!,f=-3.2!) USER MOD Single : A 27 THR OG1 : rot 167:sc= -0.777! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -5.05! C(o=-5!,f=-15!) USER MOD Single : A 33 ASN : amide:sc= -2.3! C(o=-2.3!,f=-4.4!) 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= -2.73! K(o=-2.7!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.424 -2.988 6.737 1.00 0.00 N ATOM 130 CA GLN A 10 4.847 -3.420 5.476 1.00 0.00 C ATOM 131 C GLN A 10 4.817 -2.259 4.480 1.00 0.00 C ATOM 132 O GLN A 10 5.286 -2.392 3.351 1.00 0.00 O ATOM 133 CB GLN A 10 3.446 -4.000 5.684 1.00 0.00 C ATOM 134 CG GLN A 10 3.186 -5.163 4.724 1.00 0.00 C ATOM 135 CD GLN A 10 3.254 -6.504 5.456 1.00 0.00 C ATOM 136 OE1 GLN A 10 4.145 -6.764 6.247 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.266 -7.339 5.148 1.00 0.00 N ATOM 0 HA GLN A 10 5.474 -4.210 5.064 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.339 -4.343 6.713 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.699 -3.221 5.528 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.205 -5.046 4.263 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.921 -5.146 3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.551 -7.058 4.477 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.223 -8.261 5.583 1.00 0.00 H new ATOM 146 N CYS A 11 4.261 -1.146 4.935 1.00 0.00 N ATOM 147 CA CYS A 11 4.163 0.038 4.098 1.00 0.00 C ATOM 148 C CYS A 11 5.193 1.058 4.588 1.00 0.00 C ATOM 149 O CYS A 11 4.875 2.234 4.757 1.00 0.00 O ATOM 150 CB CYS A 11 2.746 0.614 4.095 1.00 0.00 C ATOM 151 SG CYS A 11 1.421 -0.606 4.420 1.00 0.00 S ATOM 0 H CYS A 11 3.874 -1.039 5.872 1.00 0.00 H new ATOM 0 HA CYS A 11 4.378 -0.227 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.688 1.402 4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.561 1.081 3.128 1.00 0.00 H new ATOM 156 N ALA A 12 6.406 0.571 4.801 1.00 0.00 N ATOM 157 CA ALA A 12 7.485 1.426 5.268 1.00 0.00 C ATOM 158 C ALA A 12 8.491 1.635 4.134 1.00 0.00 C ATOM 159 O ALA A 12 9.700 1.573 4.353 1.00 0.00 O ATOM 160 CB ALA A 12 8.127 0.806 6.510 1.00 0.00 C ATOM 0 H ALA A 12 6.666 -0.405 4.659 1.00 0.00 H new ATOM 0 HA ALA A 12 7.102 2.406 5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.936 1.447 6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.378 0.706 7.295 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.525 -0.178 6.261 1.00 0.00 H new ATOM 166 N VAL A 13 7.955 1.879 2.947 1.00 0.00 N ATOM 167 CA VAL A 13 8.791 2.097 1.779 1.00 0.00 C ATOM 168 C VAL A 13 9.196 3.571 1.716 1.00 0.00 C ATOM 169 O VAL A 13 8.428 4.447 2.111 1.00 0.00 O ATOM 170 CB VAL A 13 8.064 1.622 0.519 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.042 0.988 -0.472 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.934 0.652 0.871 1.00 0.00 C ATOM 0 H VAL A 13 6.952 1.931 2.769 1.00 0.00 H new ATOM 0 HA VAL A 13 9.707 1.511 1.850 1.00 0.00 H new ATOM 0 HB VAL A 13 7.620 2.494 0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.500 0.659 -1.358 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.796 1.721 -0.759 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.528 0.131 -0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.434 0.330 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.347 -0.216 1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.216 1.151 1.522 1.00 0.00 H new ATOM 182 N PRO A 14 10.433 3.806 1.202 1.00 0.00 N ATOM 183 CA PRO A 14 10.949 5.159 1.082 1.00 0.00 C ATOM 184 C PRO A 14 10.287 5.897 -0.084 1.00 0.00 C ATOM 185 O PRO A 14 10.624 7.045 -0.368 1.00 0.00 O ATOM 186 CB PRO A 14 12.450 4.993 0.904 1.00 0.00 C ATOM 187 CG PRO A 14 12.661 3.553 0.467 1.00 0.00 C ATOM 188 CD PRO A 14 11.370 2.793 0.724 1.00 0.00 C ATOM 0 HA PRO A 14 10.730 5.772 1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.834 5.688 0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.979 5.200 1.834 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.925 3.510 -0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.485 3.103 1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.005 2.313 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.514 2.006 1.464 1.00 0.00 H new ATOM 196 N ALA A 15 9.358 5.206 -0.728 1.00 0.00 N ATOM 197 CA ALA A 15 8.646 5.781 -1.857 1.00 0.00 C ATOM 198 C ALA A 15 9.419 5.490 -3.144 1.00 0.00 C ATOM 199 O ALA A 15 8.863 5.569 -4.238 1.00 0.00 O ATOM 200 CB ALA A 15 8.445 7.280 -1.624 1.00 0.00 C ATOM 0 H ALA A 15 9.082 4.253 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 15 7.658 5.331 -1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.911 7.711 -2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.865 7.432 -0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.415 7.766 -1.522 1.00 0.00 H new ATOM 206 N LYS A 16 10.691 5.160 -2.971 1.00 0.00 N ATOM 207 CA LYS A 16 11.547 4.857 -4.106 1.00 0.00 C ATOM 208 C LYS A 16 11.553 3.346 -4.344 1.00 0.00 C ATOM 209 O LYS A 16 12.353 2.842 -5.131 1.00 0.00 O ATOM 210 CB LYS A 16 12.940 5.454 -3.900 1.00 0.00 C ATOM 211 CG LYS A 16 13.599 4.887 -2.641 1.00 0.00 C ATOM 212 CD LYS A 16 13.846 3.383 -2.781 1.00 0.00 C ATOM 213 CE LYS A 16 15.001 2.932 -1.884 1.00 0.00 C ATOM 214 NZ LYS A 16 15.996 2.166 -2.667 1.00 0.00 N ATOM 0 H LYS A 16 11.149 5.096 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 16 11.158 5.321 -5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.563 5.240 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.866 6.539 -3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.544 5.399 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.962 5.076 -1.777 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.941 2.836 -2.517 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.072 3.143 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.477 3.801 -1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.618 2.317 -1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.773 1.867 -2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.541 1.327 -3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.374 2.765 -3.429 1.00 0.00 H new ATOM 228 N ASP A 17 10.653 2.665 -3.651 1.00 0.00 N ATOM 229 CA ASP A 17 10.545 1.222 -3.777 1.00 0.00 C ATOM 230 C ASP A 17 9.070 0.833 -3.892 1.00 0.00 C ATOM 231 O ASP A 17 8.709 -0.321 -3.665 1.00 0.00 O ATOM 232 CB ASP A 17 11.126 0.516 -2.550 1.00 0.00 C ATOM 233 CG ASP A 17 12.355 -0.352 -2.824 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.357 0.219 -3.307 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.266 -1.567 -2.546 1.00 0.00 O ATOM 0 H ASP A 17 9.991 3.087 -3.000 1.00 0.00 H new ATOM 0 HA ASP A 17 11.101 0.919 -4.664 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.390 1.269 -1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.350 -0.109 -2.108 1.00 0.00 H new ATOM 240 N ARG A 18 8.257 1.818 -4.244 1.00 0.00 N ATOM 241 CA ARG A 18 6.829 1.593 -4.391 1.00 0.00 C ATOM 242 C ARG A 18 6.541 0.852 -5.698 1.00 0.00 C ATOM 243 O ARG A 18 6.785 1.380 -6.782 1.00 0.00 O ATOM 244 CB ARG A 18 6.059 2.915 -4.382 1.00 0.00 C ATOM 245 CG ARG A 18 6.546 3.825 -3.253 1.00 0.00 C ATOM 246 CD ARG A 18 6.257 3.205 -1.885 1.00 0.00 C ATOM 247 NE ARG A 18 6.278 4.252 -0.839 1.00 0.00 N ATOM 248 CZ ARG A 18 5.426 5.284 -0.792 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.479 5.415 -1.732 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.519 6.187 0.194 1.00 0.00 N ATOM 0 H ARG A 18 8.560 2.774 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 18 6.500 0.988 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.184 3.419 -5.340 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.994 2.719 -4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.617 3.999 -3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.056 4.796 -3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.285 2.712 -1.898 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.999 2.439 -1.660 1.00 0.00 H new ATOM 0 HE ARG A 18 6.986 4.183 -0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.407 4.729 -2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.830 6.201 -1.696 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.239 6.089 0.909 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.870 6.973 0.229 1.00 0.00 H new ATOM 264 N VAL A 19 6.025 -0.360 -5.553 1.00 0.00 N ATOM 265 CA VAL A 19 5.701 -1.179 -6.709 1.00 0.00 C ATOM 266 C VAL A 19 4.424 -0.648 -7.362 1.00 0.00 C ATOM 267 O VAL A 19 4.076 -1.051 -8.471 1.00 0.00 O ATOM 268 CB VAL A 19 5.595 -2.648 -6.296 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.336 -3.542 -7.510 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.848 -3.098 -5.542 1.00 0.00 C ATOM 0 H VAL A 19 5.823 -0.795 -4.652 1.00 0.00 H new ATOM 0 HA VAL A 19 6.495 -1.121 -7.453 1.00 0.00 H new ATOM 0 HB VAL A 19 4.745 -2.745 -5.621 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.265 -4.581 -7.188 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.402 -3.245 -7.988 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.156 -3.437 -8.220 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.746 -4.146 -5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.721 -2.978 -6.183 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.970 -2.491 -4.645 1.00 0.00 H new ATOM 280 N ASP A 20 3.759 0.248 -6.647 1.00 0.00 N ATOM 281 CA ASP A 20 2.528 0.838 -7.144 1.00 0.00 C ATOM 282 C ASP A 20 1.517 -0.272 -7.435 1.00 0.00 C ATOM 283 O ASP A 20 1.678 -1.029 -8.391 1.00 0.00 O ATOM 284 CB ASP A 20 2.771 1.609 -8.443 1.00 0.00 C ATOM 285 CG ASP A 20 1.510 1.943 -9.242 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.642 2.636 -8.669 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.443 1.497 -10.408 1.00 0.00 O ATOM 0 H ASP A 20 4.050 0.580 -5.727 1.00 0.00 H new ATOM 0 HA ASP A 20 2.152 1.523 -6.384 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.289 2.538 -8.205 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.439 1.024 -9.075 1.00 0.00 H new ATOM 292 N CYS A 21 0.496 -0.335 -6.592 1.00 0.00 N ATOM 293 CA CYS A 21 -0.542 -1.340 -6.747 1.00 0.00 C ATOM 294 C CYS A 21 -1.441 -0.927 -7.915 1.00 0.00 C ATOM 295 O CYS A 21 -2.298 -1.697 -8.346 1.00 0.00 O ATOM 296 CB CYS A 21 -1.338 -1.535 -5.455 1.00 0.00 C ATOM 297 SG CYS A 21 -1.453 -3.268 -4.880 1.00 0.00 S ATOM 0 H CYS A 21 0.366 0.294 -5.800 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.087 -2.306 -6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.880 -0.935 -4.668 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.346 -1.149 -5.604 1.00 0.00 H new ATOM 302 N GLY A 22 -1.215 0.288 -8.393 1.00 0.00 N ATOM 303 CA GLY A 22 -1.993 0.813 -9.501 1.00 0.00 C ATOM 304 C GLY A 22 -3.492 0.737 -9.203 1.00 0.00 C ATOM 305 O GLY A 22 -4.176 -0.172 -9.670 1.00 0.00 O ATOM 0 H GLY A 22 -0.504 0.924 -8.033 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.709 1.848 -9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.770 0.249 -10.407 1.00 0.00 H new ATOM 309 N TYR A 23 -3.959 1.704 -8.427 1.00 0.00 N ATOM 310 CA TYR A 23 -5.364 1.758 -8.061 1.00 0.00 C ATOM 311 C TYR A 23 -5.833 3.205 -7.901 1.00 0.00 C ATOM 312 O TYR A 23 -5.087 4.054 -7.416 1.00 0.00 O ATOM 313 CB TYR A 23 -5.475 1.046 -6.711 1.00 0.00 C ATOM 314 CG TYR A 23 -6.759 0.231 -6.542 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.113 -0.705 -7.493 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.564 0.431 -5.439 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.321 -1.472 -7.334 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.772 -0.336 -5.280 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.091 -1.250 -6.236 1.00 0.00 C ATOM 320 OH TYR A 23 -10.232 -1.974 -6.085 1.00 0.00 O ATOM 0 H TYR A 23 -3.389 2.457 -8.041 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.980 1.293 -8.831 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.618 0.384 -6.589 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.420 1.788 -5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.484 -0.862 -8.356 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.288 1.163 -4.695 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.609 -2.207 -8.071 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.410 -0.189 -4.421 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.217 -2.739 -6.697 1.00 0.00 H new ATOM 330 N PRO A 24 -7.101 3.449 -8.328 1.00 0.00 N ATOM 331 CA PRO A 24 -7.680 4.778 -8.237 1.00 0.00 C ATOM 332 C PRO A 24 -8.065 5.111 -6.795 1.00 0.00 C ATOM 333 O PRO A 24 -7.338 5.822 -6.102 1.00 0.00 O ATOM 334 CB PRO A 24 -8.872 4.754 -9.180 1.00 0.00 C ATOM 335 CG PRO A 24 -9.193 3.286 -9.408 1.00 0.00 C ATOM 336 CD PRO A 24 -8.015 2.468 -8.907 1.00 0.00 C ATOM 0 HA PRO A 24 -6.979 5.562 -8.523 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.724 5.277 -8.746 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.637 5.253 -10.120 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.104 3.008 -8.878 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.369 3.094 -10.466 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.330 1.734 -8.165 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.541 1.917 -9.720 1.00 0.00 H new ATOM 344 N HIS A 25 -9.208 4.581 -6.384 1.00 0.00 N ATOM 345 CA HIS A 25 -9.699 4.813 -5.036 1.00 0.00 C ATOM 346 C HIS A 25 -8.717 4.221 -4.024 1.00 0.00 C ATOM 347 O HIS A 25 -8.797 3.038 -3.695 1.00 0.00 O ATOM 348 CB HIS A 25 -11.119 4.268 -4.874 1.00 0.00 C ATOM 349 CG HIS A 25 -11.201 3.003 -4.054 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.743 2.968 -2.781 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.805 1.729 -4.338 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.671 1.725 -2.329 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.089 0.958 -3.295 1.00 0.00 N ATOM 0 H HIS A 25 -9.808 3.992 -6.961 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.760 5.885 -4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.740 5.033 -4.407 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.539 4.077 -5.862 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.132 3.764 -2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.339 1.403 -5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.013 1.379 -1.365 1.00 0.00 H new ATOM 362 N VAL A 26 -7.813 5.070 -3.557 1.00 0.00 N ATOM 363 CA VAL A 26 -6.817 4.646 -2.589 1.00 0.00 C ATOM 364 C VAL A 26 -6.867 5.573 -1.373 1.00 0.00 C ATOM 365 O VAL A 26 -6.805 6.793 -1.515 1.00 0.00 O ATOM 366 CB VAL A 26 -5.436 4.596 -3.246 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.380 3.508 -4.321 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.055 5.959 -3.825 1.00 0.00 C ATOM 0 H VAL A 26 -7.750 6.050 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.032 3.637 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.707 4.344 -2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.388 3.493 -4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.587 2.538 -3.868 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.125 3.716 -5.089 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.069 5.896 -4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.788 6.253 -4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.035 6.701 -3.027 1.00 0.00 H new ATOM 378 N THR A 27 -6.978 4.958 -0.204 1.00 0.00 N ATOM 379 CA THR A 27 -7.037 5.713 1.036 1.00 0.00 C ATOM 380 C THR A 27 -6.230 5.008 2.128 1.00 0.00 C ATOM 381 O THR A 27 -5.709 3.915 1.913 1.00 0.00 O ATOM 382 CB THR A 27 -8.510 5.910 1.400 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.802 4.820 2.270 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.443 5.694 0.206 1.00 0.00 C ATOM 0 H THR A 27 -7.029 3.946 -0.090 1.00 0.00 H new ATOM 0 HA THR A 27 -6.581 6.697 0.923 1.00 0.00 H new ATOM 0 HB THR A 27 -8.654 6.915 1.796 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.660 4.979 2.717 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.476 5.846 0.519 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.195 6.404 -0.583 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.324 4.678 -0.170 1.00 0.00 H new ATOM 392 N PRO A 28 -6.150 5.681 3.308 1.00 0.00 N ATOM 393 CA PRO A 28 -5.415 5.131 4.434 1.00 0.00 C ATOM 394 C PRO A 28 -6.197 3.994 5.096 1.00 0.00 C ATOM 395 O PRO A 28 -6.149 3.829 6.314 1.00 0.00 O ATOM 396 CB PRO A 28 -5.181 6.310 5.364 1.00 0.00 C ATOM 397 CG PRO A 28 -6.188 7.372 4.953 1.00 0.00 C ATOM 398 CD PRO A 28 -6.754 6.977 3.599 1.00 0.00 C ATOM 0 HA PRO A 28 -4.468 4.679 4.138 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.322 6.020 6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.161 6.683 5.273 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.985 7.449 5.692 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.710 8.350 4.897 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.841 6.909 3.629 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.502 7.712 2.835 1.00 0.00 H new ATOM 406 N LYS A 29 -6.898 3.238 4.264 1.00 0.00 N ATOM 407 CA LYS A 29 -7.689 2.121 4.752 1.00 0.00 C ATOM 408 C LYS A 29 -8.314 1.386 3.565 1.00 0.00 C ATOM 409 O LYS A 29 -8.265 0.159 3.494 1.00 0.00 O ATOM 410 CB LYS A 29 -8.710 2.600 5.787 1.00 0.00 C ATOM 411 CG LYS A 29 -9.091 1.469 6.744 1.00 0.00 C ATOM 412 CD LYS A 29 -10.561 1.080 6.576 1.00 0.00 C ATOM 413 CE LYS A 29 -11.390 1.538 7.779 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.457 0.557 8.076 1.00 0.00 N ATOM 0 H LYS A 29 -6.935 3.377 3.254 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.055 1.403 5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.296 3.435 6.352 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.602 2.968 5.280 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.458 0.601 6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.909 1.781 7.772 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.958 1.528 5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.644 -0.001 6.463 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.744 1.657 8.649 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.831 2.513 7.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.010 0.883 8.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.083 0.464 7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.030 -0.366 8.292 1.00 0.00 H new ATOM 428 N GLU A 30 -8.889 2.168 2.662 1.00 0.00 N ATOM 429 CA GLU A 30 -9.523 1.607 1.482 1.00 0.00 C ATOM 430 C GLU A 30 -8.472 0.986 0.559 1.00 0.00 C ATOM 431 O GLU A 30 -8.746 0.002 -0.126 1.00 0.00 O ATOM 432 CB GLU A 30 -10.343 2.667 0.744 1.00 0.00 C ATOM 433 CG GLU A 30 -11.837 2.339 0.797 1.00 0.00 C ATOM 434 CD GLU A 30 -12.449 2.783 2.127 1.00 0.00 C ATOM 435 OE1 GLU A 30 -11.712 2.734 3.135 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.640 3.161 2.105 1.00 0.00 O ATOM 0 H GLU A 30 -8.929 3.185 2.725 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.208 0.821 1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.166 3.645 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.017 2.727 -0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.351 2.834 -0.027 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.982 1.267 0.666 1.00 0.00 H new ATOM 443 N CYS A 31 -7.292 1.587 0.570 1.00 0.00 N ATOM 444 CA CYS A 31 -6.199 1.106 -0.257 1.00 0.00 C ATOM 445 C CYS A 31 -5.526 -0.062 0.467 1.00 0.00 C ATOM 446 O CYS A 31 -4.937 -0.935 -0.168 1.00 0.00 O ATOM 447 CB CYS A 31 -5.205 2.222 -0.587 1.00 0.00 C ATOM 448 SG CYS A 31 -3.507 1.651 -0.963 1.00 0.00 S ATOM 0 H CYS A 31 -7.069 2.404 1.139 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.589 0.762 -1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.582 2.784 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.163 2.913 0.255 1.00 0.00 H new ATOM 453 N ASN A 32 -5.635 -0.039 1.787 1.00 0.00 N ATOM 454 CA ASN A 32 -5.045 -1.085 2.605 1.00 0.00 C ATOM 455 C ASN A 32 -6.098 -2.156 2.894 1.00 0.00 C ATOM 456 O ASN A 32 -5.820 -3.135 3.585 1.00 0.00 O ATOM 457 CB ASN A 32 -4.557 -0.528 3.944 1.00 0.00 C ATOM 458 CG ASN A 32 -3.920 0.851 3.764 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.493 1.757 3.181 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.707 0.961 4.298 1.00 0.00 N ATOM 0 H ASN A 32 -6.123 0.688 2.311 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.200 -1.503 2.059 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.393 -0.458 4.640 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.832 -1.213 4.384 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.199 1.843 4.233 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.284 0.163 4.773 1.00 0.00 H new ATOM 467 N ASN A 33 -7.287 -1.934 2.351 1.00 0.00 N ATOM 468 CA ASN A 33 -8.383 -2.868 2.543 1.00 0.00 C ATOM 469 C ASN A 33 -8.538 -3.730 1.288 1.00 0.00 C ATOM 470 O ASN A 33 -8.801 -4.928 1.382 1.00 0.00 O ATOM 471 CB ASN A 33 -9.702 -2.129 2.774 1.00 0.00 C ATOM 472 CG ASN A 33 -10.862 -3.114 2.936 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.976 -4.100 2.227 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.713 -2.793 3.906 1.00 0.00 N ATOM 0 H ASN A 33 -7.515 -1.121 1.778 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.155 -3.481 3.415 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.623 -1.506 3.665 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.901 -1.462 1.935 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.520 -3.387 4.093 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.558 -1.952 4.463 1.00 0.00 H new ATOM 481 N ARG A 34 -8.367 -3.087 0.142 1.00 0.00 N ATOM 482 CA ARG A 34 -8.484 -3.780 -1.129 1.00 0.00 C ATOM 483 C ARG A 34 -7.449 -4.902 -1.220 1.00 0.00 C ATOM 484 O ARG A 34 -7.630 -5.861 -1.969 1.00 0.00 O ATOM 485 CB ARG A 34 -8.287 -2.817 -2.302 1.00 0.00 C ATOM 486 CG ARG A 34 -9.191 -3.192 -3.478 1.00 0.00 C ATOM 487 CD ARG A 34 -10.637 -3.385 -3.018 1.00 0.00 C ATOM 488 NE ARG A 34 -10.941 -4.828 -2.893 1.00 0.00 N ATOM 489 CZ ARG A 34 -11.113 -5.652 -3.935 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.014 -5.181 -5.186 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.386 -6.947 -3.727 1.00 0.00 N ATOM 0 H ARG A 34 -8.148 -2.093 0.068 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.487 -4.202 -1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.505 -1.798 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.245 -2.834 -2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.148 -2.411 -4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.828 -4.109 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.792 -2.888 -2.060 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.319 -2.922 -3.731 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.025 -5.220 -1.955 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.808 -4.195 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.145 -5.809 -5.979 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.463 -7.306 -2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.517 -7.574 -4.520 1.00 0.00 H new ATOM 505 N GLY A 35 -6.385 -4.746 -0.446 1.00 0.00 N ATOM 506 CA GLY A 35 -5.320 -5.735 -0.430 1.00 0.00 C ATOM 507 C GLY A 35 -4.012 -5.141 -0.958 1.00 0.00 C ATOM 508 O GLY A 35 -3.610 -5.422 -2.086 1.00 0.00 O ATOM 0 H GLY A 35 -6.237 -3.950 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.173 -6.100 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.606 -6.593 -1.039 1.00 0.00 H new ATOM 512 N CYS A 36 -3.385 -4.331 -0.118 1.00 0.00 N ATOM 513 CA CYS A 36 -2.132 -3.695 -0.486 1.00 0.00 C ATOM 514 C CYS A 36 -1.749 -2.711 0.621 1.00 0.00 C ATOM 515 O CYS A 36 -2.153 -2.877 1.771 1.00 0.00 O ATOM 516 CB CYS A 36 -2.225 -3.010 -1.851 1.00 0.00 C ATOM 517 SG CYS A 36 -0.857 -3.402 -3.002 1.00 0.00 S ATOM 0 H CYS A 36 -3.722 -4.101 0.817 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.353 -4.451 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.168 -3.292 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.255 -1.931 -1.699 1.00 0.00 H new ATOM 522 N CYS A 37 -0.973 -1.708 0.236 1.00 0.00 N ATOM 523 CA CYS A 37 -0.530 -0.698 1.181 1.00 0.00 C ATOM 524 C CYS A 37 -0.891 0.678 0.618 1.00 0.00 C ATOM 525 O CYS A 37 -0.939 0.862 -0.597 1.00 0.00 O ATOM 526 CB CYS A 37 0.965 -0.819 1.480 1.00 0.00 C ATOM 527 SG CYS A 37 1.384 -1.935 2.868 1.00 0.00 S ATOM 0 H CYS A 37 -0.640 -1.574 -0.719 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.036 -0.843 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.473 -1.172 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.359 0.174 1.699 1.00 0.00 H new ATOM 532 N PHE A 38 -1.135 1.610 1.528 1.00 0.00 N ATOM 533 CA PHE A 38 -1.489 2.963 1.137 1.00 0.00 C ATOM 534 C PHE A 38 -0.445 3.967 1.630 1.00 0.00 C ATOM 535 O PHE A 38 0.485 3.600 2.346 1.00 0.00 O ATOM 536 CB PHE A 38 -2.834 3.281 1.794 1.00 0.00 C ATOM 537 CG PHE A 38 -3.281 4.734 1.626 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.905 5.126 0.483 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.054 5.634 2.620 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.320 6.476 0.327 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.469 6.984 2.464 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.093 7.376 1.321 1.00 0.00 C ATOM 0 H PHE A 38 -1.094 1.454 2.535 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.539 3.035 0.051 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.596 2.626 1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.770 3.052 2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.085 4.411 -0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.558 5.323 3.528 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.816 6.787 -0.581 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.289 7.699 3.253 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.408 8.402 1.203 1.00 0.00 H new ATOM 552 N ASP A 39 -0.635 5.215 1.227 1.00 0.00 N ATOM 553 CA ASP A 39 0.279 6.275 1.618 1.00 0.00 C ATOM 554 C ASP A 39 -0.205 7.603 1.032 1.00 0.00 C ATOM 555 O ASP A 39 -0.716 7.642 -0.087 1.00 0.00 O ATOM 556 CB ASP A 39 1.689 6.010 1.088 1.00 0.00 C ATOM 557 CG ASP A 39 2.645 7.202 1.169 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.064 7.518 2.303 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.935 7.772 0.094 1.00 0.00 O ATOM 0 H ASP A 39 -1.408 5.516 0.634 1.00 0.00 H new ATOM 0 HA ASP A 39 0.304 6.313 2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.120 5.179 1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.616 5.692 0.048 1.00 0.00 H new ATOM 564 N SER A 40 -0.028 8.658 1.813 1.00 0.00 N ATOM 565 CA SER A 40 -0.441 9.984 1.385 1.00 0.00 C ATOM 566 C SER A 40 0.652 11.003 1.713 1.00 0.00 C ATOM 567 O SER A 40 0.399 12.207 1.728 1.00 0.00 O ATOM 568 CB SER A 40 -1.760 10.390 2.044 1.00 0.00 C ATOM 569 OG SER A 40 -1.644 10.477 3.462 1.00 0.00 O ATOM 0 H SER A 40 0.396 8.622 2.740 1.00 0.00 H new ATOM 0 HA SER A 40 -0.597 9.962 0.306 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.082 11.353 1.647 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.532 9.665 1.787 1.00 0.00 H new ATOM 0 HG SER A 40 -2.507 10.740 3.845 1.00 0.00 H new ATOM 575 N ARG A 41 1.844 10.484 1.967 1.00 0.00 N ATOM 576 CA ARG A 41 2.976 11.334 2.294 1.00 0.00 C ATOM 577 C ARG A 41 3.357 12.197 1.090 1.00 0.00 C ATOM 578 O ARG A 41 3.525 13.409 1.218 1.00 0.00 O ATOM 579 CB ARG A 41 4.187 10.500 2.718 1.00 0.00 C ATOM 580 CG ARG A 41 4.997 11.219 3.799 1.00 0.00 C ATOM 581 CD ARG A 41 5.824 10.225 4.617 1.00 0.00 C ATOM 582 NE ARG A 41 6.798 10.951 5.462 1.00 0.00 N ATOM 583 CZ ARG A 41 7.746 10.355 6.197 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.855 9.020 6.195 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.587 11.094 6.934 1.00 0.00 N ATOM 0 H ARG A 41 2.051 9.485 1.953 1.00 0.00 H new ATOM 0 HA ARG A 41 2.680 11.974 3.125 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.853 9.532 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.821 10.306 1.852 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.657 11.953 3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.324 11.767 4.458 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.167 9.621 5.242 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.348 9.540 3.950 1.00 0.00 H new ATOM 0 HE ARG A 41 6.744 11.969 5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.216 8.457 5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.577 8.566 6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.505 12.111 6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.309 10.640 7.494 1.00 0.00 H new ATOM 599 N ILE A 42 3.482 11.539 -0.054 1.00 0.00 N ATOM 600 CA ILE A 42 3.840 12.231 -1.280 1.00 0.00 C ATOM 601 C ILE A 42 3.043 11.640 -2.445 1.00 0.00 C ATOM 602 O ILE A 42 2.964 10.422 -2.594 1.00 0.00 O ATOM 603 CB ILE A 42 5.355 12.197 -1.492 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.993 11.051 -0.705 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.986 13.549 -1.151 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.466 9.697 -1.183 1.00 0.00 C ATOM 0 H ILE A 42 3.342 10.534 -0.157 1.00 0.00 H new ATOM 0 HA ILE A 42 3.574 13.286 -1.213 1.00 0.00 H new ATOM 0 HB ILE A 42 5.549 12.008 -2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.076 11.085 -0.820 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.782 11.173 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.063 13.498 -1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.561 14.321 -1.792 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.784 13.792 -0.108 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.936 8.900 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.386 9.657 -1.044 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.700 9.568 -2.240 1.00 0.00 H new ATOM 618 N PRO A 43 2.456 12.556 -3.262 1.00 0.00 N ATOM 619 CA PRO A 43 1.668 12.138 -4.409 1.00 0.00 C ATOM 620 C PRO A 43 2.569 11.649 -5.545 1.00 0.00 C ATOM 621 O PRO A 43 2.222 10.708 -6.257 1.00 0.00 O ATOM 622 CB PRO A 43 0.845 13.359 -4.787 1.00 0.00 C ATOM 623 CG PRO A 43 1.538 14.546 -4.137 1.00 0.00 C ATOM 624 CD PRO A 43 2.528 14.006 -3.117 1.00 0.00 C ATOM 0 HA PRO A 43 1.020 11.290 -4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.798 13.479 -5.869 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.181 13.263 -4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.052 15.146 -4.888 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.809 15.196 -3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.536 14.374 -3.310 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.264 14.316 -2.106 1.00 0.00 H new ATOM 632 N GLY A 44 3.708 12.312 -5.681 1.00 0.00 N ATOM 633 CA GLY A 44 4.662 11.957 -6.718 1.00 0.00 C ATOM 634 C GLY A 44 4.759 10.438 -6.878 1.00 0.00 C ATOM 635 O GLY A 44 4.792 9.929 -7.997 1.00 0.00 O ATOM 0 H GLY A 44 3.992 13.093 -5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.361 12.407 -7.664 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.642 12.363 -6.470 1.00 0.00 H new ATOM 639 N VAL A 45 4.801 9.757 -5.742 1.00 0.00 N ATOM 640 CA VAL A 45 4.893 8.307 -5.741 1.00 0.00 C ATOM 641 C VAL A 45 3.484 7.711 -5.750 1.00 0.00 C ATOM 642 O VAL A 45 2.501 8.429 -5.575 1.00 0.00 O ATOM 643 CB VAL A 45 5.734 7.837 -4.553 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.785 8.883 -4.176 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.847 7.494 -3.355 1.00 0.00 C ATOM 0 H VAL A 45 4.773 10.183 -4.816 1.00 0.00 H new ATOM 0 HA VAL A 45 5.400 7.956 -6.640 1.00 0.00 H new ATOM 0 HB VAL A 45 6.258 6.929 -4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.369 8.523 -3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.446 9.057 -5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.290 9.815 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.470 7.163 -2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.282 8.377 -3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.156 6.698 -3.630 1.00 0.00 H new ATOM 655 N PRO A 46 3.429 6.369 -5.961 1.00 0.00 N ATOM 656 CA PRO A 46 2.157 5.668 -5.995 1.00 0.00 C ATOM 657 C PRO A 46 1.583 5.505 -4.586 1.00 0.00 C ATOM 658 O PRO A 46 1.852 4.510 -3.913 1.00 0.00 O ATOM 659 CB PRO A 46 2.457 4.340 -6.671 1.00 0.00 C ATOM 660 CG PRO A 46 3.962 4.152 -6.572 1.00 0.00 C ATOM 661 CD PRO A 46 4.573 5.486 -6.172 1.00 0.00 C ATOM 0 HA PRO A 46 1.390 6.215 -6.544 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.928 3.523 -6.179 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.132 4.349 -7.711 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.203 3.385 -5.836 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.368 3.817 -7.526 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.173 5.391 -5.267 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.231 5.870 -6.952 1.00 0.00 H new ATOM 669 N TRP A 47 0.804 6.496 -4.180 1.00 0.00 N ATOM 670 CA TRP A 47 0.190 6.475 -2.863 1.00 0.00 C ATOM 671 C TRP A 47 -0.033 5.014 -2.469 1.00 0.00 C ATOM 672 O TRP A 47 0.464 4.562 -1.439 1.00 0.00 O ATOM 673 CB TRP A 47 -1.096 7.303 -2.845 1.00 0.00 C ATOM 674 CG TRP A 47 -0.886 8.773 -2.477 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.210 9.522 -2.666 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.845 9.648 -1.846 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.028 10.810 -2.204 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.261 10.888 -1.689 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.162 9.398 -1.421 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.921 11.978 -1.107 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.807 10.497 -0.840 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.234 11.752 -0.676 1.00 0.00 C ATOM 0 H TRP A 47 0.583 7.320 -4.740 1.00 0.00 H new ATOM 0 HA TRP A 47 0.844 6.938 -2.124 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.564 7.249 -3.828 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.793 6.857 -2.135 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.121 9.163 -3.122 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.713 11.565 -2.235 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.638 8.435 -1.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.443 12.940 -0.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.821 10.359 -0.495 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.799 12.550 -0.218 1.00 0.00 H new ATOM 693 N CYS A 48 -0.782 4.316 -3.310 1.00 0.00 N ATOM 694 CA CYS A 48 -1.077 2.915 -3.062 1.00 0.00 C ATOM 695 C CYS A 48 0.016 2.070 -3.719 1.00 0.00 C ATOM 696 O CYS A 48 0.203 2.125 -4.933 1.00 0.00 O ATOM 697 CB CYS A 48 -2.472 2.533 -3.563 1.00 0.00 C ATOM 698 SG CYS A 48 -3.202 1.062 -2.756 1.00 0.00 S ATOM 0 H CYS A 48 -1.193 4.694 -4.163 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.084 2.727 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.141 3.381 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.420 2.353 -4.637 1.00 0.00 H new ATOM 703 N PHE A 49 0.710 1.307 -2.887 1.00 0.00 N ATOM 704 CA PHE A 49 1.780 0.451 -3.372 1.00 0.00 C ATOM 705 C PHE A 49 1.790 -0.887 -2.630 1.00 0.00 C ATOM 706 O PHE A 49 1.132 -1.036 -1.602 1.00 0.00 O ATOM 707 CB PHE A 49 3.096 1.182 -3.098 1.00 0.00 C ATOM 708 CG PHE A 49 3.205 1.759 -1.685 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.389 0.929 -0.624 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.119 3.102 -1.490 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.491 1.464 0.687 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.220 3.638 -0.179 1.00 0.00 C ATOM 713 CZ PHE A 49 3.404 2.807 0.882 1.00 0.00 C ATOM 0 H PHE A 49 0.552 1.264 -1.880 1.00 0.00 H new ATOM 0 HA PHE A 49 1.641 0.247 -4.434 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.924 0.492 -3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.207 1.991 -3.819 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.458 -0.138 -0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.974 3.761 -2.333 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.638 0.804 1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.151 4.705 -0.024 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.481 3.214 1.879 1.00 0.00 H new ATOM 723 N LYS A 50 2.544 -1.827 -3.182 1.00 0.00 N ATOM 724 CA LYS A 50 2.649 -3.148 -2.585 1.00 0.00 C ATOM 725 C LYS A 50 3.456 -3.055 -1.289 1.00 0.00 C ATOM 726 O LYS A 50 4.121 -2.051 -1.038 1.00 0.00 O ATOM 727 CB LYS A 50 3.219 -4.147 -3.594 1.00 0.00 C ATOM 728 CG LYS A 50 2.506 -4.031 -4.943 1.00 0.00 C ATOM 729 CD LYS A 50 2.955 -5.139 -5.898 1.00 0.00 C ATOM 730 CE LYS A 50 2.061 -6.374 -5.765 1.00 0.00 C ATOM 731 NZ LYS A 50 2.100 -7.178 -7.007 1.00 0.00 N ATOM 0 H LYS A 50 3.088 -1.700 -4.036 1.00 0.00 H new ATOM 0 HA LYS A 50 1.662 -3.526 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.286 -3.967 -3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.112 -5.161 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.428 -4.089 -4.795 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.715 -3.057 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.926 -4.773 -6.924 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.989 -5.410 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.391 -6.980 -4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.036 -6.068 -5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.488 -8.012 -6.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.763 -6.602 -7.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.076 -7.486 -7.191 1.00 0.00 H new ATOM 745 N PRO A 51 3.369 -4.144 -0.479 1.00 0.00 N ATOM 746 CA PRO A 51 4.083 -4.195 0.786 1.00 0.00 C ATOM 747 C PRO A 51 5.577 -4.437 0.562 1.00 0.00 C ATOM 748 O PRO A 51 5.960 -5.386 -0.121 1.00 0.00 O ATOM 749 CB PRO A 51 3.411 -5.308 1.572 1.00 0.00 C ATOM 750 CG PRO A 51 2.659 -6.145 0.551 1.00 0.00 C ATOM 751 CD PRO A 51 2.591 -5.350 -0.744 1.00 0.00 C ATOM 0 HA PRO A 51 4.036 -3.254 1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.148 -5.910 2.104 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.731 -4.902 2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.166 -7.096 0.389 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.656 -6.376 0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.008 -5.915 -1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.561 -5.107 -1.006 1.00 0.00 H new ATOM 759 N LEU A 52 6.381 -3.564 1.151 1.00 0.00 N ATOM 760 CA LEU A 52 7.824 -3.672 1.025 1.00 0.00 C ATOM 761 C LEU A 52 8.219 -5.149 0.984 1.00 0.00 C ATOM 762 O LEU A 52 7.714 -5.953 1.766 1.00 0.00 O ATOM 763 CB LEU A 52 8.519 -2.880 2.135 1.00 0.00 C ATOM 764 CG LEU A 52 9.973 -3.262 2.421 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.674 -2.176 3.240 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.057 -4.633 3.095 1.00 0.00 C ATOM 0 H LEU A 52 6.060 -2.778 1.717 1.00 0.00 H new ATOM 0 HA LEU A 52 8.159 -3.226 0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.486 -1.822 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.945 -3.000 3.054 1.00 0.00 H new ATOM 0 HG LEU A 52 10.500 -3.338 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.706 -2.472 3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.662 -1.238 2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.154 -2.044 4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.101 -4.881 3.287 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.510 -4.609 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.620 -5.387 2.441 1.00 0.00 H new ATOM 778 N GLN A 53 9.119 -5.463 0.063 1.00 0.00 N ATOM 779 CA GLN A 53 9.588 -6.829 -0.091 1.00 0.00 C ATOM 780 C GLN A 53 10.372 -7.264 1.149 1.00 0.00 C ATOM 781 O GLN A 53 11.593 -7.409 1.097 1.00 0.00 O ATOM 782 CB GLN A 53 10.435 -6.979 -1.356 1.00 0.00 C ATOM 783 CG GLN A 53 11.497 -5.880 -1.439 1.00 0.00 C ATOM 784 CD GLN A 53 11.047 -4.753 -2.371 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.813 -4.946 -3.553 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.940 -3.569 -1.775 1.00 0.00 N ATOM 0 H GLN A 53 9.536 -4.794 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 53 8.720 -7.481 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.917 -7.957 -1.361 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.792 -6.936 -2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.689 -5.479 -0.444 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.435 -6.302 -1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.151 -3.477 -0.781 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.647 -2.753 -2.312 1.00 0.00 H new