USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 414 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 CYS SG : rot 50:sc= -0.329 USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= -0.75 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -4.13! K(o=-6.5!,f=-3.8) USER MOD Set 1.4: A 70 CYS SG : rot 113:sc= -1.3 USER MOD Set 2.1: A 36 LYS NZ :NH3+ -131:sc= -0.928 (180deg=-1.84) USER MOD Set 2.2: A 42 ASN : amide:sc= -0.051 X(o=-0.98,f=-1) USER MOD Set 3.1: A 18 CYS SG : rot 177:sc= 0.358 USER MOD Set 3.2: A 21 CYS SG : rot -48:sc= -0.928 USER MOD Set 3.3: A 34 HIS : no HD1:sc= -1.4 K(o=-8.4,f=-12!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -6.42! C(o=-8.4!,f=-6.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-2.4) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 28 LYS NZ :NH3+ 124:sc= -0.0876 (180deg=-0.564) USER MOD Single : A 29 GLN : amide:sc= -0.265 X(o=-0.26,f=-0.26) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00784) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -56:sc= 0.738 USER MOD Single : A 61 ASN : amide:sc= 0.479 K(o=0.48,f=-2.8!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 ASN : amide:sc= 0.0734 K(o=0.073,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.543 4.647 3.301 1.00 0.00 N ATOM 194 CA TYR A 16 -16.502 5.203 2.445 1.00 0.00 C ATOM 195 C TYR A 16 -16.917 5.152 0.978 1.00 0.00 C ATOM 196 O TYR A 16 -16.865 4.100 0.343 1.00 0.00 O ATOM 197 CB TYR A 16 -15.190 4.441 2.642 1.00 0.00 C ATOM 198 CG TYR A 16 -14.720 4.406 4.079 1.00 0.00 C ATOM 199 CD1 TYR A 16 -15.241 3.486 4.979 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.753 5.293 4.535 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.815 3.451 6.293 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.319 5.265 5.847 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.854 4.342 6.722 1.00 0.00 C ATOM 204 OH TYR A 16 -13.425 4.310 8.029 1.00 0.00 O ATOM 0 HA TYR A 16 -16.355 6.246 2.726 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.316 3.419 2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.417 4.901 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.992 2.785 4.646 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.333 6.017 3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -15.232 2.730 6.980 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.566 5.961 6.185 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.745 5.002 8.167 1.00 0.00 H new ATOM 214 N ALA A 17 -17.328 6.299 0.447 1.00 0.00 N ATOM 215 CA ALA A 17 -17.750 6.388 -0.946 1.00 0.00 C ATOM 216 C ALA A 17 -16.792 7.256 -1.755 1.00 0.00 C ATOM 217 O ALA A 17 -16.720 8.469 -1.557 1.00 0.00 O ATOM 218 CB ALA A 17 -19.166 6.937 -1.034 1.00 0.00 C ATOM 0 H ALA A 17 -17.378 7.179 0.960 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.735 5.384 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.468 6.998 -2.079 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.847 6.276 -0.498 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.199 7.931 -0.588 1.00 0.00 H new ATOM 224 N CYS A 18 -16.059 6.627 -2.668 1.00 0.00 N ATOM 225 CA CYS A 18 -15.104 7.342 -3.507 1.00 0.00 C ATOM 226 C CYS A 18 -15.747 8.577 -4.131 1.00 0.00 C ATOM 227 O CYS A 18 -16.939 8.582 -4.437 1.00 0.00 O ATOM 228 CB CYS A 18 -14.570 6.421 -4.605 1.00 0.00 C ATOM 229 SG CYS A 18 -13.043 7.018 -5.399 1.00 0.00 S ATOM 0 H CYS A 18 -16.108 5.624 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.275 7.665 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.384 5.435 -4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.339 6.298 -5.367 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.634 6.141 -6.267 1.00 0.00 H new ATOM 234 N SER A 19 -14.948 9.622 -4.318 1.00 0.00 N ATOM 235 CA SER A 19 -15.439 10.865 -4.902 1.00 0.00 C ATOM 236 C SER A 19 -15.303 10.841 -6.422 1.00 0.00 C ATOM 237 O SER A 19 -16.197 11.285 -7.144 1.00 0.00 O ATOM 238 CB SER A 19 -14.674 12.060 -4.330 1.00 0.00 C ATOM 239 OG SER A 19 -15.140 12.389 -3.032 1.00 0.00 O ATOM 0 H SER A 19 -13.958 9.633 -4.074 1.00 0.00 H new ATOM 0 HA SER A 19 -16.495 10.964 -4.649 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.609 11.829 -4.290 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.789 12.920 -4.990 1.00 0.00 H new ATOM 0 HG SER A 19 -14.635 13.155 -2.687 1.00 0.00 H new ATOM 245 N HIS A 20 -14.179 10.319 -6.901 1.00 0.00 N ATOM 246 CA HIS A 20 -13.925 10.236 -8.335 1.00 0.00 C ATOM 247 C HIS A 20 -14.983 9.380 -9.026 1.00 0.00 C ATOM 248 O HIS A 20 -15.478 9.730 -10.097 1.00 0.00 O ATOM 249 CB HIS A 20 -12.534 9.657 -8.596 1.00 0.00 C ATOM 250 CG HIS A 20 -11.438 10.676 -8.522 1.00 0.00 C ATOM 251 ND1 HIS A 20 -11.376 11.645 -7.543 1.00 0.00 N ATOM 252 CD2 HIS A 20 -10.357 10.872 -9.311 1.00 0.00 C ATOM 253 CE1 HIS A 20 -10.305 12.394 -7.734 1.00 0.00 C ATOM 254 NE2 HIS A 20 -9.669 11.945 -8.801 1.00 0.00 N ATOM 0 H HIS A 20 -13.429 9.947 -6.318 1.00 0.00 H new ATOM 0 HA HIS A 20 -13.973 11.244 -8.746 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.336 8.868 -7.870 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -12.522 9.193 -9.582 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.086 10.292 -10.181 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.001 13.231 -7.122 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.807 12.333 -9.184 1.00 0.00 H new ATOM 262 N CYS A 21 -15.324 8.255 -8.405 1.00 0.00 N ATOM 263 CA CYS A 21 -16.321 7.348 -8.959 1.00 0.00 C ATOM 264 C CYS A 21 -17.450 7.105 -7.961 1.00 0.00 C ATOM 265 O CYS A 21 -17.447 7.655 -6.860 1.00 0.00 O ATOM 266 CB CYS A 21 -15.672 6.017 -9.345 1.00 0.00 C ATOM 267 SG CYS A 21 -15.022 5.070 -7.931 1.00 0.00 S ATOM 0 H CYS A 21 -14.924 7.950 -7.518 1.00 0.00 H new ATOM 0 HA CYS A 21 -16.742 7.812 -9.851 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.406 5.406 -9.871 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -14.858 6.211 -10.044 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.309 5.852 -7.176 1.00 0.00 H new ATOM 272 N ASP A 22 -18.412 6.279 -8.355 1.00 0.00 N ATOM 273 CA ASP A 22 -19.547 5.962 -7.495 1.00 0.00 C ATOM 274 C ASP A 22 -19.341 4.621 -6.796 1.00 0.00 C ATOM 275 O ASP A 22 -20.259 3.804 -6.714 1.00 0.00 O ATOM 276 CB ASP A 22 -20.840 5.932 -8.312 1.00 0.00 C ATOM 277 CG ASP A 22 -22.058 6.287 -7.481 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.314 7.494 -7.288 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.755 5.357 -7.025 1.00 0.00 O ATOM 0 H ASP A 22 -18.429 5.817 -9.264 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.624 6.740 -6.735 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.756 6.630 -9.145 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.973 4.939 -8.740 1.00 0.00 H new ATOM 284 N LYS A 23 -18.131 4.401 -6.295 1.00 0.00 N ATOM 285 CA LYS A 23 -17.803 3.161 -5.602 1.00 0.00 C ATOM 286 C LYS A 23 -17.779 3.371 -4.091 1.00 0.00 C ATOM 287 O LYS A 23 -17.591 4.490 -3.612 1.00 0.00 O ATOM 288 CB LYS A 23 -16.448 2.631 -6.076 1.00 0.00 C ATOM 289 CG LYS A 23 -16.471 2.078 -7.490 1.00 0.00 C ATOM 290 CD LYS A 23 -16.799 0.595 -7.504 1.00 0.00 C ATOM 291 CE LYS A 23 -16.926 0.065 -8.924 1.00 0.00 C ATOM 292 NZ LYS A 23 -18.321 0.175 -9.434 1.00 0.00 N ATOM 0 H LYS A 23 -17.360 5.066 -6.356 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.575 2.428 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.714 3.435 -6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.115 1.848 -5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.209 2.620 -8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.502 2.242 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.020 0.044 -6.977 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.731 0.422 -6.965 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.255 0.619 -9.580 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.610 -0.978 -8.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.366 -0.196 -10.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.958 -0.374 -8.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.614 1.173 -9.431 1.00 0.00 H new ATOM 306 N THR A 24 -17.969 2.288 -3.345 1.00 0.00 N ATOM 307 CA THR A 24 -17.968 2.353 -1.889 1.00 0.00 C ATOM 308 C THR A 24 -17.168 1.204 -1.287 1.00 0.00 C ATOM 309 O THR A 24 -17.033 0.143 -1.895 1.00 0.00 O ATOM 310 CB THR A 24 -19.401 2.317 -1.324 1.00 0.00 C ATOM 311 OG1 THR A 24 -20.021 1.066 -1.640 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.234 3.458 -1.889 1.00 0.00 C ATOM 0 H THR A 24 -18.126 1.355 -3.725 1.00 0.00 H new ATOM 0 HA THR A 24 -17.501 3.299 -1.616 1.00 0.00 H new ATOM 0 HB THR A 24 -19.344 2.431 -0.241 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.931 1.051 -1.276 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.242 3.412 -1.476 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.775 4.410 -1.622 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.283 3.370 -2.974 1.00 0.00 H new ATOM 320 N PHE A 25 -16.639 1.422 -0.087 1.00 0.00 N ATOM 321 CA PHE A 25 -15.852 0.404 0.598 1.00 0.00 C ATOM 322 C PHE A 25 -16.061 0.478 2.107 1.00 0.00 C ATOM 323 O PHE A 25 -16.419 1.527 2.644 1.00 0.00 O ATOM 324 CB PHE A 25 -14.367 0.571 0.269 1.00 0.00 C ATOM 325 CG PHE A 25 -14.103 0.870 -1.179 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.400 2.115 -1.709 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.560 -0.096 -2.012 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.159 2.394 -3.041 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.316 0.177 -3.344 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.617 1.423 -3.860 1.00 0.00 C ATOM 0 H PHE A 25 -16.741 2.295 0.431 1.00 0.00 H new ATOM 0 HA PHE A 25 -16.187 -0.573 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.956 1.376 0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.837 -0.340 0.546 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.825 2.877 -1.073 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.325 -1.073 -1.615 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.394 3.369 -3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.890 -0.583 -3.982 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.429 1.637 -4.902 1.00 0.00 H new ATOM 340 N ARG A 26 -15.837 -0.643 2.786 1.00 0.00 N ATOM 341 CA ARG A 26 -16.002 -0.706 4.233 1.00 0.00 C ATOM 342 C ARG A 26 -14.853 0.003 4.943 1.00 0.00 C ATOM 343 O ARG A 26 -15.071 0.929 5.723 1.00 0.00 O ATOM 344 CB ARG A 26 -16.081 -2.162 4.695 1.00 0.00 C ATOM 345 CG ARG A 26 -17.252 -2.928 4.100 1.00 0.00 C ATOM 346 CD ARG A 26 -17.055 -4.431 4.223 1.00 0.00 C ATOM 347 NE ARG A 26 -17.564 -4.947 5.491 1.00 0.00 N ATOM 348 CZ ARG A 26 -16.873 -4.924 6.625 1.00 0.00 C ATOM 349 NH1 ARG A 26 -15.651 -4.411 6.650 1.00 0.00 N ATOM 350 NH2 ARG A 26 -17.405 -5.413 7.738 1.00 0.00 N ATOM 0 H ARG A 26 -15.541 -1.520 2.357 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.932 -0.199 4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -15.154 -2.669 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -16.157 -2.186 5.782 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.173 -2.638 4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -17.368 -2.660 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -17.562 -4.932 3.398 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -15.994 -4.666 4.135 1.00 0.00 H new ATOM 0 HE ARG A 26 -18.502 -5.347 5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.239 -4.033 5.797 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.123 -4.395 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.346 -5.807 7.723 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -16.873 -5.395 8.608 1.00 0.00 H new ATOM 364 N GLN A 27 -13.631 -0.440 4.667 1.00 0.00 N ATOM 365 CA GLN A 27 -12.448 0.152 5.281 1.00 0.00 C ATOM 366 C GLN A 27 -11.792 1.158 4.341 1.00 0.00 C ATOM 367 O GLN A 27 -11.698 0.927 3.135 1.00 0.00 O ATOM 368 CB GLN A 27 -11.445 -0.938 5.661 1.00 0.00 C ATOM 369 CG GLN A 27 -11.755 -1.616 6.986 1.00 0.00 C ATOM 370 CD GLN A 27 -10.634 -2.524 7.453 1.00 0.00 C ATOM 371 OE1 GLN A 27 -9.497 -2.085 7.631 1.00 0.00 O ATOM 372 NE2 GLN A 27 -10.949 -3.797 7.656 1.00 0.00 N ATOM 0 H GLN A 27 -13.434 -1.206 4.023 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.762 0.677 6.183 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.424 -1.691 4.873 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.448 -0.501 5.711 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.941 -0.855 7.744 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.671 -2.198 6.886 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.904 -4.118 7.496 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.236 -4.455 7.972 1.00 0.00 H new ATOM 381 N LYS A 28 -11.340 2.275 4.900 1.00 0.00 N ATOM 382 CA LYS A 28 -10.692 3.318 4.113 1.00 0.00 C ATOM 383 C LYS A 28 -9.551 2.741 3.281 1.00 0.00 C ATOM 384 O LYS A 28 -9.216 3.268 2.221 1.00 0.00 O ATOM 385 CB LYS A 28 -10.161 4.422 5.029 1.00 0.00 C ATOM 386 CG LYS A 28 -9.185 3.924 6.080 1.00 0.00 C ATOM 387 CD LYS A 28 -8.382 5.065 6.681 1.00 0.00 C ATOM 388 CE LYS A 28 -9.167 5.790 7.763 1.00 0.00 C ATOM 389 NZ LYS A 28 -9.457 4.905 8.925 1.00 0.00 N ATOM 0 H LYS A 28 -11.410 2.482 5.896 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.434 3.742 3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.670 5.182 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -11.002 4.905 5.526 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.731 3.407 6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.507 3.197 5.633 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.454 4.676 7.102 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.106 5.770 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.603 6.659 8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.103 6.160 7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.091 5.342 9.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.485 4.771 9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.998 3.983 8.782 1.00 0.00 H new ATOM 403 N GLN A 29 -8.959 1.655 3.769 1.00 0.00 N ATOM 404 CA GLN A 29 -7.856 1.007 3.069 1.00 0.00 C ATOM 405 C GLN A 29 -8.272 0.596 1.661 1.00 0.00 C ATOM 406 O GLN A 29 -7.572 0.880 0.688 1.00 0.00 O ATOM 407 CB GLN A 29 -7.377 -0.218 3.851 1.00 0.00 C ATOM 408 CG GLN A 29 -6.035 -0.754 3.380 1.00 0.00 C ATOM 409 CD GLN A 29 -4.954 0.309 3.369 1.00 0.00 C ATOM 410 OE1 GLN A 29 -4.487 0.748 4.421 1.00 0.00 O ATOM 411 NE2 GLN A 29 -4.549 0.730 2.176 1.00 0.00 N ATOM 0 H GLN A 29 -9.225 1.206 4.645 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.037 1.722 2.992 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.305 0.041 4.907 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.124 -1.007 3.767 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.727 -1.573 4.029 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.144 -1.166 2.377 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.963 0.339 1.330 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.824 1.444 2.106 1.00 0.00 H new ATOM 420 N LEU A 30 -9.413 -0.076 1.559 1.00 0.00 N ATOM 421 CA LEU A 30 -9.923 -0.528 0.269 1.00 0.00 C ATOM 422 C LEU A 30 -10.156 0.653 -0.668 1.00 0.00 C ATOM 423 O LEU A 30 -9.738 0.632 -1.827 1.00 0.00 O ATOM 424 CB LEU A 30 -11.224 -1.309 0.457 1.00 0.00 C ATOM 425 CG LEU A 30 -11.091 -2.690 1.100 1.00 0.00 C ATOM 426 CD1 LEU A 30 -10.071 -3.532 0.349 1.00 0.00 C ATOM 427 CD2 LEU A 30 -10.705 -2.561 2.566 1.00 0.00 C ATOM 0 H LEU A 30 -10.003 -0.320 2.354 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.176 -1.183 -0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.899 -0.710 1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.697 -1.428 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.057 -3.191 1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.990 -4.511 0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.391 -3.653 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.101 -3.036 0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.615 -3.554 3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.751 -2.040 2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -11.472 -1.997 3.096 1.00 0.00 H new ATOM 439 N LEU A 31 -10.823 1.683 -0.159 1.00 0.00 N ATOM 440 CA LEU A 31 -11.110 2.875 -0.950 1.00 0.00 C ATOM 441 C LEU A 31 -9.827 3.628 -1.284 1.00 0.00 C ATOM 442 O LEU A 31 -9.777 4.392 -2.249 1.00 0.00 O ATOM 443 CB LEU A 31 -12.072 3.793 -0.193 1.00 0.00 C ATOM 444 CG LEU A 31 -12.195 5.221 -0.726 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.507 5.210 -2.214 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.265 5.985 0.040 1.00 0.00 C ATOM 0 H LEU A 31 -11.175 1.717 0.798 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.577 2.559 -1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.062 3.336 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.753 3.841 0.848 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.241 5.727 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.591 6.235 -2.576 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.706 4.700 -2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.448 4.687 -2.385 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.339 6.999 -0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.224 5.481 -0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.999 6.023 1.096 1.00 0.00 H new ATOM 458 N ASP A 32 -8.791 3.406 -0.483 1.00 0.00 N ATOM 459 CA ASP A 32 -7.506 4.062 -0.696 1.00 0.00 C ATOM 460 C ASP A 32 -6.730 3.384 -1.821 1.00 0.00 C ATOM 461 O ASP A 32 -6.200 4.048 -2.710 1.00 0.00 O ATOM 462 CB ASP A 32 -6.681 4.045 0.592 1.00 0.00 C ATOM 463 CG ASP A 32 -5.555 5.060 0.572 1.00 0.00 C ATOM 464 OD1 ASP A 32 -4.646 4.923 -0.273 1.00 0.00 O ATOM 465 OD2 ASP A 32 -5.584 5.993 1.402 1.00 0.00 O ATOM 0 H ASP A 32 -8.816 2.777 0.320 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.697 5.096 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.334 4.248 1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.265 3.048 0.741 1.00 0.00 H new ATOM 470 N MET A 33 -6.666 2.057 -1.773 1.00 0.00 N ATOM 471 CA MET A 33 -5.955 1.289 -2.788 1.00 0.00 C ATOM 472 C MET A 33 -6.715 1.301 -4.111 1.00 0.00 C ATOM 473 O MET A 33 -6.112 1.322 -5.184 1.00 0.00 O ATOM 474 CB MET A 33 -5.750 -0.152 -2.318 1.00 0.00 C ATOM 475 CG MET A 33 -7.046 -0.876 -1.995 1.00 0.00 C ATOM 476 SD MET A 33 -6.789 -2.615 -1.594 1.00 0.00 S ATOM 477 CE MET A 33 -7.598 -3.406 -2.983 1.00 0.00 C ATOM 0 H MET A 33 -7.098 1.492 -1.042 1.00 0.00 H new ATOM 0 HA MET A 33 -4.982 1.755 -2.944 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.217 -0.705 -3.091 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.114 -0.150 -1.433 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.534 -0.382 -1.155 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.722 -0.800 -2.846 1.00 0.00 H new ATOM 0 HE1 MET A 33 -7.524 -4.488 -2.879 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.648 -3.115 -3.006 1.00 0.00 H new ATOM 0 HE3 MET A 33 -7.115 -3.097 -3.910 1.00 0.00 H new ATOM 487 N HIS A 34 -8.042 1.287 -4.026 1.00 0.00 N ATOM 488 CA HIS A 34 -8.884 1.297 -5.217 1.00 0.00 C ATOM 489 C HIS A 34 -8.564 2.500 -6.099 1.00 0.00 C ATOM 490 O HIS A 34 -8.435 2.373 -7.316 1.00 0.00 O ATOM 491 CB HIS A 34 -10.361 1.317 -4.822 1.00 0.00 C ATOM 492 CG HIS A 34 -11.237 2.015 -5.816 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.887 1.359 -6.840 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.570 3.322 -5.937 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.580 2.231 -7.549 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.406 3.430 -7.022 1.00 0.00 N ATOM 0 H HIS A 34 -8.557 1.269 -3.146 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.680 0.389 -5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.710 0.292 -4.700 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.463 1.806 -3.853 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.240 4.129 -5.300 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.186 2.003 -8.413 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.824 4.295 -7.365 1.00 0.00 H new ATOM 504 N PHE A 35 -8.439 3.667 -5.476 1.00 0.00 N ATOM 505 CA PHE A 35 -8.137 4.894 -6.204 1.00 0.00 C ATOM 506 C PHE A 35 -6.760 4.813 -6.857 1.00 0.00 C ATOM 507 O PHE A 35 -6.624 4.984 -8.069 1.00 0.00 O ATOM 508 CB PHE A 35 -8.197 6.099 -5.264 1.00 0.00 C ATOM 509 CG PHE A 35 -8.017 7.415 -5.964 1.00 0.00 C ATOM 510 CD1 PHE A 35 -6.788 7.768 -6.499 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.076 8.301 -6.087 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.619 8.979 -7.143 1.00 0.00 C ATOM 513 CE2 PHE A 35 -8.913 9.513 -6.730 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.683 9.852 -7.260 1.00 0.00 C ATOM 0 H PHE A 35 -8.542 3.789 -4.469 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.886 5.016 -6.987 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.157 6.100 -4.748 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.425 5.994 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.953 7.089 -6.412 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.040 8.041 -5.675 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.656 9.243 -7.554 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.746 10.195 -6.818 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.554 10.798 -7.765 1.00 0.00 H new ATOM 524 N LYS A 36 -5.741 4.552 -6.046 1.00 0.00 N ATOM 525 CA LYS A 36 -4.374 4.447 -6.542 1.00 0.00 C ATOM 526 C LYS A 36 -4.228 3.259 -7.487 1.00 0.00 C ATOM 527 O LYS A 36 -3.186 3.080 -8.118 1.00 0.00 O ATOM 528 CB LYS A 36 -3.395 4.307 -5.374 1.00 0.00 C ATOM 529 CG LYS A 36 -2.994 5.634 -4.753 1.00 0.00 C ATOM 530 CD LYS A 36 -2.113 6.443 -5.689 1.00 0.00 C ATOM 531 CE LYS A 36 -0.644 6.088 -5.518 1.00 0.00 C ATOM 532 NZ LYS A 36 -0.193 5.091 -6.528 1.00 0.00 N ATOM 0 H LYS A 36 -5.836 4.409 -5.041 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.143 5.358 -7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.846 3.678 -4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.499 3.793 -5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.888 6.207 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.464 5.454 -3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.414 6.262 -6.721 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.256 7.506 -5.497 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.040 6.991 -5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.481 5.690 -4.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.317 4.320 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.020 4.703 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.439 5.552 -7.213 1.00 0.00 H new ATOM 546 N ARG A 37 -5.279 2.451 -7.582 1.00 0.00 N ATOM 547 CA ARG A 37 -5.267 1.281 -8.451 1.00 0.00 C ATOM 548 C ARG A 37 -5.920 1.594 -9.794 1.00 0.00 C ATOM 549 O ARG A 37 -5.282 1.500 -10.843 1.00 0.00 O ATOM 550 CB ARG A 37 -5.992 0.113 -7.779 1.00 0.00 C ATOM 551 CG ARG A 37 -6.164 -1.098 -8.682 1.00 0.00 C ATOM 552 CD ARG A 37 -7.050 -2.152 -8.038 1.00 0.00 C ATOM 553 NE ARG A 37 -7.447 -3.188 -8.987 1.00 0.00 N ATOM 554 CZ ARG A 37 -8.394 -4.086 -8.741 1.00 0.00 C ATOM 555 NH1 ARG A 37 -9.038 -4.075 -7.582 1.00 0.00 N ATOM 556 NH2 ARG A 37 -8.699 -4.998 -9.656 1.00 0.00 N ATOM 0 H ARG A 37 -6.150 2.585 -7.068 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.228 1.002 -8.628 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.437 -0.184 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.974 0.449 -7.446 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.599 -0.786 -9.632 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.188 -1.529 -8.905 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.520 -2.610 -7.203 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.941 -1.676 -7.628 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.971 -3.224 -9.888 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.807 -3.376 -6.877 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.765 -4.766 -7.396 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.206 -5.009 -10.549 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.426 -5.687 -9.466 1.00 0.00 H new ATOM 570 N TYR A 38 -7.194 1.965 -9.753 1.00 0.00 N ATOM 571 CA TYR A 38 -7.935 2.290 -10.967 1.00 0.00 C ATOM 572 C TYR A 38 -7.566 3.680 -11.475 1.00 0.00 C ATOM 573 O TYR A 38 -6.985 3.826 -12.551 1.00 0.00 O ATOM 574 CB TYR A 38 -9.440 2.213 -10.707 1.00 0.00 C ATOM 575 CG TYR A 38 -9.984 0.802 -10.708 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.608 -0.109 -9.729 1.00 0.00 C ATOM 577 CD2 TYR A 38 -10.872 0.379 -11.689 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.101 -1.400 -9.726 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.371 -0.909 -11.694 1.00 0.00 C ATOM 580 CZ TYR A 38 -10.983 -1.795 -10.711 1.00 0.00 C ATOM 581 OH TYR A 38 -11.477 -3.079 -10.712 1.00 0.00 O ATOM 0 H TYR A 38 -7.736 2.048 -8.893 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.667 1.561 -11.732 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.658 2.677 -9.745 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.962 2.795 -11.467 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.918 0.197 -8.956 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.178 1.069 -12.461 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.798 -2.096 -8.957 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.061 -1.221 -12.464 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.086 -3.195 -11.471 1.00 0.00 H new ATOM 591 N HIS A 39 -7.907 4.699 -10.693 1.00 0.00 N ATOM 592 CA HIS A 39 -7.611 6.079 -11.062 1.00 0.00 C ATOM 593 C HIS A 39 -6.119 6.263 -11.322 1.00 0.00 C ATOM 594 O HIS A 39 -5.699 7.269 -11.895 1.00 0.00 O ATOM 595 CB HIS A 39 -8.071 7.033 -9.960 1.00 0.00 C ATOM 596 CG HIS A 39 -9.548 6.996 -9.712 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.483 7.155 -10.713 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.249 6.814 -8.569 1.00 0.00 C ATOM 599 CE1 HIS A 39 -11.696 7.075 -10.196 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.582 6.867 -8.896 1.00 0.00 N ATOM 0 H HIS A 39 -8.389 4.595 -9.800 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.152 6.309 -11.980 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.550 6.785 -9.035 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.781 8.049 -10.227 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.837 6.656 -7.583 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.623 7.164 -10.743 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.358 6.763 -8.242 1.00 0.00 H new ATOM 608 N ASP A 40 -5.324 5.288 -10.896 1.00 0.00 N ATOM 609 CA ASP A 40 -3.879 5.343 -11.083 1.00 0.00 C ATOM 610 C ASP A 40 -3.313 3.952 -11.353 1.00 0.00 C ATOM 611 O ASP A 40 -3.454 3.031 -10.549 1.00 0.00 O ATOM 612 CB ASP A 40 -3.207 5.950 -9.851 1.00 0.00 C ATOM 613 CG ASP A 40 -3.577 7.406 -9.648 1.00 0.00 C ATOM 614 OD1 ASP A 40 -3.276 8.225 -10.542 1.00 0.00 O ATOM 615 OD2 ASP A 40 -4.167 7.728 -8.595 1.00 0.00 O ATOM 0 H ASP A 40 -5.656 4.450 -10.419 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.673 5.974 -11.948 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.492 5.379 -8.967 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.125 5.864 -9.951 1.00 0.00 H new ATOM 620 N PRO A 41 -2.657 3.795 -12.513 1.00 0.00 N ATOM 621 CA PRO A 41 -2.057 2.520 -12.916 1.00 0.00 C ATOM 622 C PRO A 41 -0.843 2.156 -12.068 1.00 0.00 C ATOM 623 O PRO A 41 -0.235 1.104 -12.257 1.00 0.00 O ATOM 624 CB PRO A 41 -1.640 2.767 -14.368 1.00 0.00 C ATOM 625 CG PRO A 41 -1.449 4.242 -14.461 1.00 0.00 C ATOM 626 CD PRO A 41 -2.451 4.850 -13.519 1.00 0.00 C ATOM 0 HA PRO A 41 -2.749 1.687 -12.793 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.722 2.233 -14.613 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.405 2.422 -15.064 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.433 4.522 -14.184 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.609 4.593 -15.481 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.073 5.767 -13.068 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.380 5.105 -14.030 1.00 0.00 H new ATOM 634 N ASN A 42 -0.497 3.034 -11.132 1.00 0.00 N ATOM 635 CA ASN A 42 0.645 2.805 -10.254 1.00 0.00 C ATOM 636 C ASN A 42 0.421 1.574 -9.381 1.00 0.00 C ATOM 637 O ASN A 42 1.179 0.606 -9.448 1.00 0.00 O ATOM 638 CB ASN A 42 0.892 4.031 -9.374 1.00 0.00 C ATOM 639 CG ASN A 42 1.198 5.274 -10.187 1.00 0.00 C ATOM 640 OD1 ASN A 42 2.058 5.258 -11.067 1.00 0.00 O ATOM 641 ND2 ASN A 42 0.493 6.361 -9.894 1.00 0.00 N ATOM 0 H ASN A 42 -0.991 3.910 -10.962 1.00 0.00 H new ATOM 0 HA ASN A 42 1.522 2.632 -10.877 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.014 4.213 -8.754 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.723 3.828 -8.698 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.655 7.228 -10.407 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.211 6.329 -9.156 1.00 0.00 H new ATOM 708 N ALA A 47 -1.618 -10.797 -8.402 1.00 0.00 N ATOM 709 CA ALA A 47 -2.502 -11.937 -8.606 1.00 0.00 C ATOM 710 C ALA A 47 -1.747 -13.115 -9.214 1.00 0.00 C ATOM 711 O ALA A 47 -1.426 -13.113 -10.403 1.00 0.00 O ATOM 712 CB ALA A 47 -3.674 -11.545 -9.493 1.00 0.00 C ATOM 0 HA ALA A 47 -2.885 -12.247 -7.634 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.326 -12.407 -9.637 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.236 -10.740 -9.019 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.301 -11.207 -10.460 1.00 0.00 H new ATOM 718 N PHE A 48 -1.465 -14.119 -8.391 1.00 0.00 N ATOM 719 CA PHE A 48 -0.746 -15.303 -8.847 1.00 0.00 C ATOM 720 C PHE A 48 -1.508 -16.575 -8.487 1.00 0.00 C ATOM 721 O PHE A 48 -1.528 -16.993 -7.329 1.00 0.00 O ATOM 722 CB PHE A 48 0.655 -15.343 -8.233 1.00 0.00 C ATOM 723 CG PHE A 48 1.543 -14.223 -8.694 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.362 -12.936 -8.215 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.560 -14.458 -9.606 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.178 -11.903 -8.638 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.379 -13.429 -10.032 1.00 0.00 C ATOM 728 CZ PHE A 48 3.188 -12.150 -9.547 1.00 0.00 C ATOM 0 H PHE A 48 -1.723 -14.137 -7.404 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.658 -15.248 -9.932 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.568 -15.304 -7.147 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.125 -16.295 -8.481 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.575 -12.737 -7.503 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.714 -15.456 -9.988 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.026 -10.904 -8.258 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.168 -13.625 -10.743 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.827 -11.345 -9.878 1.00 0.00 H new ATOM 738 N VAL A 49 -2.135 -17.186 -9.487 1.00 0.00 N ATOM 739 CA VAL A 49 -2.898 -18.410 -9.277 1.00 0.00 C ATOM 740 C VAL A 49 -2.048 -19.643 -9.563 1.00 0.00 C ATOM 741 O VAL A 49 -1.329 -19.698 -10.561 1.00 0.00 O ATOM 742 CB VAL A 49 -4.154 -18.448 -10.167 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.774 -19.837 -10.158 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.162 -17.403 -9.711 1.00 0.00 C ATOM 0 H VAL A 49 -2.129 -16.853 -10.451 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.203 -18.417 -8.231 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.860 -18.214 -11.190 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.660 -19.844 -10.792 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.052 -20.560 -10.536 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.055 -20.103 -9.139 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.043 -17.444 -10.351 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.453 -17.604 -8.680 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.713 -16.412 -9.775 1.00 0.00 H new ATOM 754 N CYS A 50 -2.136 -20.633 -8.681 1.00 0.00 N ATOM 755 CA CYS A 50 -1.376 -21.867 -8.837 1.00 0.00 C ATOM 756 C CYS A 50 -1.636 -22.497 -10.203 1.00 0.00 C ATOM 757 O CYS A 50 -2.508 -22.050 -10.948 1.00 0.00 O ATOM 758 CB CYS A 50 -1.738 -22.858 -7.729 1.00 0.00 C ATOM 759 SG CYS A 50 -0.381 -23.979 -7.261 1.00 0.00 S ATOM 0 H CYS A 50 -2.727 -20.604 -7.850 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.316 -21.623 -8.764 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.055 -22.301 -6.847 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.591 -23.454 -8.054 1.00 0.00 H new ATOM 0 HG CYS A 50 0.697 -23.287 -7.040 1.00 0.00 H new ATOM 764 N SER A 51 -0.874 -23.537 -10.524 1.00 0.00 N ATOM 765 CA SER A 51 -1.019 -24.227 -11.800 1.00 0.00 C ATOM 766 C SER A 51 -1.227 -25.723 -11.589 1.00 0.00 C ATOM 767 O SER A 51 -1.676 -26.433 -12.489 1.00 0.00 O ATOM 768 CB SER A 51 0.214 -23.991 -12.675 1.00 0.00 C ATOM 769 OG SER A 51 0.226 -24.869 -13.787 1.00 0.00 O ATOM 0 H SER A 51 -0.149 -23.921 -9.917 1.00 0.00 H new ATOM 0 HA SER A 51 -1.897 -23.823 -12.304 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.224 -22.958 -13.023 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.117 -24.137 -12.083 1.00 0.00 H new ATOM 0 HG SER A 51 1.023 -24.697 -14.331 1.00 0.00 H new ATOM 775 N LYS A 52 -0.897 -26.197 -10.392 1.00 0.00 N ATOM 776 CA LYS A 52 -1.048 -27.608 -10.059 1.00 0.00 C ATOM 777 C LYS A 52 -2.474 -27.912 -9.610 1.00 0.00 C ATOM 778 O LYS A 52 -3.038 -28.950 -9.959 1.00 0.00 O ATOM 779 CB LYS A 52 -0.061 -28.002 -8.958 1.00 0.00 C ATOM 780 CG LYS A 52 1.394 -27.907 -9.383 1.00 0.00 C ATOM 781 CD LYS A 52 2.320 -28.507 -8.338 1.00 0.00 C ATOM 782 CE LYS A 52 3.625 -28.982 -8.958 1.00 0.00 C ATOM 783 NZ LYS A 52 3.462 -30.281 -9.667 1.00 0.00 N ATOM 0 H LYS A 52 -0.523 -25.624 -9.636 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.836 -28.191 -10.955 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.220 -27.360 -8.092 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.272 -29.023 -8.641 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.531 -28.425 -10.332 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.658 -26.863 -9.548 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.531 -27.765 -7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.823 -29.344 -7.847 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.990 -28.230 -9.658 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.380 -29.086 -8.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.389 -30.612 -10.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.058 -30.984 -9.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.825 -30.156 -10.479 1.00 0.00 H new ATOM 797 N CYS A 53 -3.053 -27.000 -8.836 1.00 0.00 N ATOM 798 CA CYS A 53 -4.414 -27.169 -8.341 1.00 0.00 C ATOM 799 C CYS A 53 -5.328 -26.070 -8.874 1.00 0.00 C ATOM 800 O CYS A 53 -6.424 -26.342 -9.362 1.00 0.00 O ATOM 801 CB CYS A 53 -4.426 -27.160 -6.811 1.00 0.00 C ATOM 802 SG CYS A 53 -3.840 -25.601 -6.072 1.00 0.00 S ATOM 0 H CYS A 53 -2.600 -26.136 -8.538 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.786 -28.130 -8.696 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.441 -27.355 -6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.803 -27.978 -6.449 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.889 -25.690 -4.776 1.00 0.00 H new ATOM 807 N GLY A 54 -4.867 -24.826 -8.778 1.00 0.00 N ATOM 808 CA GLY A 54 -5.655 -23.705 -9.255 1.00 0.00 C ATOM 809 C GLY A 54 -6.084 -22.779 -8.134 1.00 0.00 C ATOM 810 O GLY A 54 -7.169 -22.200 -8.177 1.00 0.00 O ATOM 0 H GLY A 54 -3.963 -24.575 -8.379 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.074 -23.142 -9.985 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.539 -24.080 -9.771 1.00 0.00 H new ATOM 814 N LYS A 55 -5.230 -22.639 -7.126 1.00 0.00 N ATOM 815 CA LYS A 55 -5.525 -21.777 -5.987 1.00 0.00 C ATOM 816 C LYS A 55 -5.156 -20.329 -6.290 1.00 0.00 C ATOM 817 O LYS A 55 -4.724 -20.006 -7.397 1.00 0.00 O ATOM 818 CB LYS A 55 -4.768 -22.259 -4.747 1.00 0.00 C ATOM 819 CG LYS A 55 -5.539 -23.272 -3.918 1.00 0.00 C ATOM 820 CD LYS A 55 -4.748 -23.712 -2.698 1.00 0.00 C ATOM 821 CE LYS A 55 -4.913 -22.734 -1.545 1.00 0.00 C ATOM 822 NZ LYS A 55 -6.163 -22.987 -0.777 1.00 0.00 N ATOM 0 H LYS A 55 -4.328 -23.111 -7.074 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.597 -21.827 -5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.822 -22.702 -5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.527 -21.399 -4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.487 -22.838 -3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.776 -24.141 -4.532 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.079 -24.703 -2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.693 -23.795 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.055 -22.812 -0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.925 -21.715 -1.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.238 -22.300 -0.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.984 -22.888 -1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.141 -23.950 -0.386 1.00 0.00 H new ATOM 836 N THR A 56 -5.328 -19.459 -5.299 1.00 0.00 N ATOM 837 CA THR A 56 -5.013 -18.045 -5.460 1.00 0.00 C ATOM 838 C THR A 56 -3.946 -17.603 -4.465 1.00 0.00 C ATOM 839 O THR A 56 -3.930 -18.049 -3.318 1.00 0.00 O ATOM 840 CB THR A 56 -6.265 -17.166 -5.278 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.064 -17.669 -4.201 1.00 0.00 O ATOM 842 CG2 THR A 56 -7.091 -17.129 -6.555 1.00 0.00 C ATOM 0 H THR A 56 -5.684 -19.709 -4.376 1.00 0.00 H new ATOM 0 HA THR A 56 -4.634 -17.919 -6.474 1.00 0.00 H new ATOM 0 HB THR A 56 -5.939 -16.152 -5.046 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.857 -17.104 -4.090 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.970 -16.502 -6.402 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.489 -16.718 -7.366 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.407 -18.140 -6.813 1.00 0.00 H new ATOM 850 N PHE A 57 -3.056 -16.723 -4.911 1.00 0.00 N ATOM 851 CA PHE A 57 -1.985 -16.220 -4.059 1.00 0.00 C ATOM 852 C PHE A 57 -1.701 -14.750 -4.353 1.00 0.00 C ATOM 853 O PHE A 57 -1.569 -14.349 -5.510 1.00 0.00 O ATOM 854 CB PHE A 57 -0.713 -17.047 -4.261 1.00 0.00 C ATOM 855 CG PHE A 57 -0.858 -18.481 -3.840 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.364 -19.427 -4.716 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.488 -18.884 -2.566 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.498 -20.748 -4.332 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.619 -20.203 -2.176 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.126 -21.136 -3.060 1.00 0.00 C ATOM 0 H PHE A 57 -3.055 -16.343 -5.858 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.308 -16.309 -3.022 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.430 -17.012 -5.313 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.101 -16.591 -3.697 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.658 -19.129 -5.712 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.093 -18.158 -1.870 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.893 -21.476 -5.026 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.325 -20.504 -1.181 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.231 -22.167 -2.757 1.00 0.00 H new ATOM 870 N THR A 58 -1.609 -13.948 -3.296 1.00 0.00 N ATOM 871 CA THR A 58 -1.342 -12.522 -3.439 1.00 0.00 C ATOM 872 C THR A 58 0.156 -12.242 -3.454 1.00 0.00 C ATOM 873 O THR A 58 0.607 -11.202 -2.974 1.00 0.00 O ATOM 874 CB THR A 58 -1.994 -11.713 -2.302 1.00 0.00 C ATOM 875 OG1 THR A 58 -1.874 -10.311 -2.568 1.00 0.00 O ATOM 876 CG2 THR A 58 -1.344 -12.037 -0.965 1.00 0.00 C ATOM 0 H THR A 58 -1.716 -14.262 -2.331 1.00 0.00 H new ATOM 0 HA THR A 58 -1.775 -12.212 -4.390 1.00 0.00 H new ATOM 0 HB THR A 58 -3.048 -11.985 -2.251 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.930 -10.083 -2.701 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.821 -11.454 -0.178 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.461 -13.099 -0.751 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.283 -11.790 -1.007 1.00 0.00 H new ATOM 884 N ARG A 59 0.923 -13.175 -4.009 1.00 0.00 N ATOM 885 CA ARG A 59 2.371 -13.027 -4.085 1.00 0.00 C ATOM 886 C ARG A 59 2.963 -13.996 -5.105 1.00 0.00 C ATOM 887 O ARG A 59 2.396 -15.056 -5.370 1.00 0.00 O ATOM 888 CB ARG A 59 3.003 -13.266 -2.713 1.00 0.00 C ATOM 889 CG ARG A 59 3.131 -12.005 -1.874 1.00 0.00 C ATOM 890 CD ARG A 59 4.210 -12.150 -0.812 1.00 0.00 C ATOM 891 NE ARG A 59 5.542 -12.275 -1.400 1.00 0.00 N ATOM 892 CZ ARG A 59 6.665 -12.031 -0.733 1.00 0.00 C ATOM 893 NH1 ARG A 59 6.617 -11.652 0.536 1.00 0.00 N ATOM 894 NH2 ARG A 59 7.839 -12.168 -1.336 1.00 0.00 N ATOM 0 H ARG A 59 0.566 -14.041 -4.412 1.00 0.00 H new ATOM 0 HA ARG A 59 2.590 -12.009 -4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.404 -13.995 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.992 -13.704 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.366 -11.159 -2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.176 -11.786 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.186 -11.285 -0.150 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.000 -13.027 -0.199 1.00 0.00 H new ATOM 0 HE ARG A 59 5.614 -12.565 -2.375 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.716 -11.547 1.003 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.481 -11.465 1.046 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.880 -12.461 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.701 -11.980 -0.823 1.00 0.00 H new ATOM 908 N ARG A 60 4.105 -13.623 -5.674 1.00 0.00 N ATOM 909 CA ARG A 60 4.772 -14.458 -6.666 1.00 0.00 C ATOM 910 C ARG A 60 5.639 -15.517 -5.990 1.00 0.00 C ATOM 911 O ARG A 60 5.630 -16.683 -6.383 1.00 0.00 O ATOM 912 CB ARG A 60 5.631 -13.597 -7.593 1.00 0.00 C ATOM 913 CG ARG A 60 5.975 -14.275 -8.909 1.00 0.00 C ATOM 914 CD ARG A 60 7.184 -15.186 -8.767 1.00 0.00 C ATOM 915 NE ARG A 60 8.431 -14.430 -8.673 1.00 0.00 N ATOM 916 CZ ARG A 60 9.050 -13.900 -9.722 1.00 0.00 C ATOM 917 NH1 ARG A 60 8.541 -14.043 -10.938 1.00 0.00 N ATOM 918 NH2 ARG A 60 10.180 -13.226 -9.556 1.00 0.00 N ATOM 0 H ARG A 60 4.587 -12.749 -5.465 1.00 0.00 H new ATOM 0 HA ARG A 60 4.006 -14.962 -7.255 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.105 -12.665 -7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.555 -13.333 -7.078 1.00 0.00 H new ATOM 0 HG2 ARG A 60 5.120 -14.855 -9.255 1.00 0.00 H new ATOM 0 HG3 ARG A 60 6.175 -13.519 -9.668 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.068 -15.806 -7.878 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.232 -15.860 -9.622 1.00 0.00 H new ATOM 0 HE ARG A 60 8.849 -14.302 -7.751 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.672 -14.561 -11.070 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.018 -13.635 -11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.575 -13.114 -8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.654 -12.819 -10.362 1.00 0.00 H new ATOM 932 N ASN A 61 6.386 -15.102 -4.973 1.00 0.00 N ATOM 933 CA ASN A 61 7.259 -16.015 -4.244 1.00 0.00 C ATOM 934 C ASN A 61 6.444 -17.060 -3.488 1.00 0.00 C ATOM 935 O ASN A 61 6.600 -18.262 -3.706 1.00 0.00 O ATOM 936 CB ASN A 61 8.143 -15.237 -3.267 1.00 0.00 C ATOM 937 CG ASN A 61 8.933 -14.137 -3.950 1.00 0.00 C ATOM 938 OD1 ASN A 61 8.441 -13.023 -4.128 1.00 0.00 O ATOM 939 ND2 ASN A 61 10.164 -14.447 -4.338 1.00 0.00 N ATOM 0 H ASN A 61 6.405 -14.140 -4.635 1.00 0.00 H new ATOM 0 HA ASN A 61 7.892 -16.528 -4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.520 -14.801 -2.486 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.832 -15.925 -2.778 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.743 -13.749 -4.804 1.00 0.00 H new ATOM 0 HD22 ASN A 61 10.531 -15.384 -4.170 1.00 0.00 H new ATOM 946 N THR A 62 5.573 -16.594 -2.599 1.00 0.00 N ATOM 947 CA THR A 62 4.734 -17.487 -1.810 1.00 0.00 C ATOM 948 C THR A 62 4.106 -18.566 -2.685 1.00 0.00 C ATOM 949 O THR A 62 4.190 -19.755 -2.377 1.00 0.00 O ATOM 950 CB THR A 62 3.616 -16.714 -1.086 1.00 0.00 C ATOM 951 OG1 THR A 62 4.173 -15.616 -0.355 1.00 0.00 O ATOM 952 CG2 THR A 62 2.853 -17.627 -0.138 1.00 0.00 C ATOM 0 H THR A 62 5.430 -15.602 -2.407 1.00 0.00 H new ATOM 0 HA THR A 62 5.381 -17.955 -1.068 1.00 0.00 H new ATOM 0 HB THR A 62 2.922 -16.335 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.455 -15.129 0.101 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.069 -17.059 0.362 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.405 -18.445 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.538 -18.032 0.607 1.00 0.00 H new ATOM 960 N MET A 63 3.478 -18.144 -3.777 1.00 0.00 N ATOM 961 CA MET A 63 2.837 -19.077 -4.698 1.00 0.00 C ATOM 962 C MET A 63 3.829 -20.129 -5.184 1.00 0.00 C ATOM 963 O MET A 63 3.571 -21.328 -5.090 1.00 0.00 O ATOM 964 CB MET A 63 2.249 -18.324 -5.893 1.00 0.00 C ATOM 965 CG MET A 63 1.255 -19.144 -6.699 1.00 0.00 C ATOM 966 SD MET A 63 2.054 -20.172 -7.946 1.00 0.00 S ATOM 967 CE MET A 63 2.028 -19.071 -9.359 1.00 0.00 C ATOM 0 H MET A 63 3.399 -17.163 -4.046 1.00 0.00 H new ATOM 0 HA MET A 63 2.032 -19.581 -4.163 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.756 -17.420 -5.535 1.00 0.00 H new ATOM 0 HB3 MET A 63 3.061 -18.007 -6.547 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.681 -19.779 -6.024 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.547 -18.474 -7.186 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.489 -19.565 -10.214 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.997 -18.814 -9.601 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.582 -18.163 -9.123 1.00 0.00 H new ATOM 977 N ALA A 64 4.964 -19.671 -5.703 1.00 0.00 N ATOM 978 CA ALA A 64 5.994 -20.573 -6.201 1.00 0.00 C ATOM 979 C ALA A 64 6.355 -21.625 -5.158 1.00 0.00 C ATOM 980 O ALA A 64 6.470 -22.810 -5.471 1.00 0.00 O ATOM 981 CB ALA A 64 7.231 -19.787 -6.610 1.00 0.00 C ATOM 0 H ALA A 64 5.193 -18.681 -5.789 1.00 0.00 H new ATOM 0 HA ALA A 64 5.598 -21.088 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.992 -20.474 -6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.969 -19.078 -7.396 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.619 -19.245 -5.748 1.00 0.00 H new ATOM 987 N ARG A 65 6.532 -21.184 -3.917 1.00 0.00 N ATOM 988 CA ARG A 65 6.882 -22.088 -2.828 1.00 0.00 C ATOM 989 C ARG A 65 5.772 -23.109 -2.591 1.00 0.00 C ATOM 990 O ARG A 65 6.038 -24.294 -2.388 1.00 0.00 O ATOM 991 CB ARG A 65 7.144 -21.298 -1.545 1.00 0.00 C ATOM 992 CG ARG A 65 8.432 -20.492 -1.578 1.00 0.00 C ATOM 993 CD ARG A 65 8.927 -20.174 -0.176 1.00 0.00 C ATOM 994 NE ARG A 65 9.657 -21.294 0.414 1.00 0.00 N ATOM 995 CZ ARG A 65 9.834 -21.449 1.721 1.00 0.00 C ATOM 996 NH1 ARG A 65 9.337 -20.561 2.571 1.00 0.00 N ATOM 997 NH2 ARG A 65 10.510 -22.494 2.181 1.00 0.00 N ATOM 0 H ARG A 65 6.439 -20.207 -3.641 1.00 0.00 H new ATOM 0 HA ARG A 65 7.790 -22.622 -3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.307 -20.623 -1.367 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.180 -21.990 -0.703 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.198 -21.050 -2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.268 -19.564 -2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.574 -19.297 -0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.078 -19.920 0.459 1.00 0.00 H new ATOM 0 HE ARG A 65 10.052 -21.995 -0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.817 -19.756 2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.475 -20.683 3.574 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.894 -23.179 1.531 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.645 -22.612 3.185 1.00 0.00 H new ATOM 1011 N HIS A 66 4.528 -22.641 -2.618 1.00 0.00 N ATOM 1012 CA HIS A 66 3.378 -23.512 -2.406 1.00 0.00 C ATOM 1013 C HIS A 66 3.323 -24.606 -3.469 1.00 0.00 C ATOM 1014 O HIS A 66 3.030 -25.763 -3.168 1.00 0.00 O ATOM 1015 CB HIS A 66 2.084 -22.699 -2.427 1.00 0.00 C ATOM 1016 CG HIS A 66 0.876 -23.504 -2.794 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.206 -24.308 -1.896 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.216 -23.626 -3.970 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.812 -24.891 -2.503 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.829 -24.493 -3.762 1.00 0.00 N ATOM 0 H HIS A 66 4.291 -21.663 -2.785 1.00 0.00 H new ATOM 0 HA HIS A 66 3.485 -23.983 -1.429 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.929 -22.254 -1.444 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.192 -21.878 -3.136 1.00 0.00 H new ATOM 0 HD1 HIS A 66 0.457 -24.433 -0.915 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.465 -23.133 -4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.511 -25.576 -2.047 1.00 0.00 H new ATOM 1028 N ALA A 67 3.606 -24.231 -4.712 1.00 0.00 N ATOM 1029 CA ALA A 67 3.590 -25.180 -5.819 1.00 0.00 C ATOM 1030 C ALA A 67 4.452 -26.399 -5.509 1.00 0.00 C ATOM 1031 O ALA A 67 4.092 -27.527 -5.847 1.00 0.00 O ATOM 1032 CB ALA A 67 4.064 -24.507 -7.098 1.00 0.00 C ATOM 0 H ALA A 67 3.849 -23.277 -4.978 1.00 0.00 H new ATOM 0 HA ALA A 67 2.564 -25.520 -5.960 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.047 -25.227 -7.916 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.405 -23.672 -7.336 1.00 0.00 H new ATOM 0 HB3 ALA A 67 5.081 -24.139 -6.960 1.00 0.00 H new ATOM 1038 N ASP A 68 5.590 -26.165 -4.866 1.00 0.00 N ATOM 1039 CA ASP A 68 6.504 -27.245 -4.511 1.00 0.00 C ATOM 1040 C ASP A 68 5.805 -28.282 -3.638 1.00 0.00 C ATOM 1041 O ASP A 68 5.823 -29.475 -3.939 1.00 0.00 O ATOM 1042 CB ASP A 68 7.727 -26.687 -3.782 1.00 0.00 C ATOM 1043 CG ASP A 68 8.482 -25.668 -4.613 1.00 0.00 C ATOM 1044 OD1 ASP A 68 7.824 -24.846 -5.285 1.00 0.00 O ATOM 1045 OD2 ASP A 68 9.730 -25.691 -4.589 1.00 0.00 O ATOM 0 H ASP A 68 5.902 -25.237 -4.580 1.00 0.00 H new ATOM 0 HA ASP A 68 6.830 -27.731 -5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.410 -26.225 -2.847 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.396 -27.507 -3.522 1.00 0.00 H new ATOM 1050 N ASN A 69 5.191 -27.819 -2.553 1.00 0.00 N ATOM 1051 CA ASN A 69 4.488 -28.708 -1.635 1.00 0.00 C ATOM 1052 C ASN A 69 3.079 -29.006 -2.138 1.00 0.00 C ATOM 1053 O ASN A 69 2.312 -29.715 -1.487 1.00 0.00 O ATOM 1054 CB ASN A 69 4.422 -28.085 -0.239 1.00 0.00 C ATOM 1055 CG ASN A 69 5.698 -27.353 0.128 1.00 0.00 C ATOM 1056 OD1 ASN A 69 5.907 -26.207 -0.272 1.00 0.00 O ATOM 1057 ND2 ASN A 69 6.560 -28.013 0.893 1.00 0.00 N ATOM 0 H ASN A 69 5.166 -26.834 -2.289 1.00 0.00 H new ATOM 0 HA ASN A 69 5.041 -29.646 -1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.582 -27.391 -0.193 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.230 -28.867 0.496 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.436 -27.572 1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 69 6.346 -28.961 1.202 1.00 0.00 H new ATOM 1064 N CYS A 70 2.745 -28.460 -3.303 1.00 0.00 N ATOM 1065 CA CYS A 70 1.429 -28.666 -3.895 1.00 0.00 C ATOM 1066 C CYS A 70 1.349 -30.026 -4.582 1.00 0.00 C ATOM 1067 O CYS A 70 2.212 -30.380 -5.385 1.00 0.00 O ATOM 1068 CB CYS A 70 1.120 -27.555 -4.901 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.586 -27.586 -5.541 1.00 0.00 S ATOM 0 H CYS A 70 3.368 -27.871 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 70 0.689 -28.639 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.302 -26.590 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.813 -27.635 -5.739 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.229 -26.540 -5.114 1.00 0.00 H new ATOM 1074 N ALA A 71 0.306 -30.785 -4.261 1.00 0.00 N ATOM 1075 CA ALA A 71 0.111 -32.104 -4.848 1.00 0.00 C ATOM 1076 C ALA A 71 -1.143 -32.140 -5.714 1.00 0.00 C ATOM 1077 O ALA A 71 -1.792 -33.178 -5.842 1.00 0.00 O ATOM 1078 CB ALA A 71 0.031 -33.161 -3.756 1.00 0.00 C ATOM 0 H ALA A 71 -0.417 -30.508 -3.597 1.00 0.00 H new ATOM 0 HA ALA A 71 0.968 -32.320 -5.486 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.115 -34.142 -4.209 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.957 -33.161 -3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.807 -32.939 -3.095 1.00 0.00 H new ATOM 1084 N GLY A 72 -1.480 -30.999 -6.307 1.00 0.00 N ATOM 1085 CA GLY A 72 -2.657 -30.922 -7.154 1.00 0.00 C ATOM 1086 C GLY A 72 -3.919 -30.635 -6.366 1.00 0.00 C ATOM 1087 O GLY A 72 -3.879 -30.355 -5.167 1.00 0.00 O ATOM 0 H GLY A 72 -0.959 -30.127 -6.216 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -2.513 -30.141 -7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -2.775 -31.862 -7.694 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.074 -30.701 -7.046 1.00 0.00 N ATOM 1092 CA PRO A 73 -6.376 -30.448 -6.422 1.00 0.00 C ATOM 1093 C PRO A 73 -6.774 -31.549 -5.445 1.00 0.00 C ATOM 1094 O PRO A 73 -6.251 -32.662 -5.503 1.00 0.00 O ATOM 1095 CB PRO A 73 -7.339 -30.414 -7.611 1.00 0.00 C ATOM 1096 CG PRO A 73 -6.674 -31.237 -8.660 1.00 0.00 C ATOM 1097 CD PRO A 73 -5.197 -31.029 -8.476 1.00 0.00 C ATOM 0 HA PRO A 73 -6.374 -29.532 -5.832 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -8.313 -30.825 -7.344 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.507 -29.394 -7.956 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -6.936 -32.290 -8.554 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.990 -30.929 -9.656 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.630 -31.924 -8.733 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -4.823 -30.223 -9.107 1.00 0.00 H new