USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 17 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 19 GLN : amide:sc= -0.0232 X(o=-0.023,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -121:sc= -0.0268 (180deg=-1.67) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 77:sc= 0.17 USER MOD Single : A 30 ASN : amide:sc= -1.07 K(o=-1.1,f=-2!) USER MOD Single : A 31 GLN : amide:sc= -0.408 X(o=-0.41,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-1.1) USER MOD Single : A 42 THR OG1 : rot 7:sc= -0.0755 USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= 1.28 (180deg=1.14) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0864 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -3.213 7.830 13.455 1.00 0.00 N ATOM 219 CA HIS A 17 -3.377 6.381 13.452 1.00 0.00 C ATOM 220 C HIS A 17 -4.824 5.997 13.747 1.00 0.00 C ATOM 221 O HIS A 17 -5.367 5.073 13.142 1.00 0.00 O ATOM 222 CB HIS A 17 -2.447 5.738 14.481 1.00 0.00 C ATOM 223 CG HIS A 17 -2.670 4.267 14.654 1.00 0.00 C ATOM 224 ND1 HIS A 17 -2.488 3.352 13.639 1.00 0.00 N ATOM 225 CD2 HIS A 17 -3.064 3.553 15.736 1.00 0.00 C ATOM 226 CE1 HIS A 17 -2.760 2.140 14.088 1.00 0.00 C ATOM 227 NE2 HIS A 17 -3.111 2.234 15.357 1.00 0.00 N ATOM 0 HA HIS A 17 -3.117 6.014 12.459 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.413 5.907 14.180 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.584 6.233 15.442 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.297 3.948 16.714 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.705 1.227 13.514 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.374 1.453 15.959 1.00 0.00 H new ATOM 236 N GLU A 18 -5.443 6.714 14.681 1.00 0.00 N ATOM 237 CA GLU A 18 -6.826 6.447 15.056 1.00 0.00 C ATOM 238 C GLU A 18 -7.679 6.163 13.823 1.00 0.00 C ATOM 239 O GLU A 18 -8.441 5.197 13.794 1.00 0.00 O ATOM 240 CB GLU A 18 -7.406 7.633 15.829 1.00 0.00 C ATOM 241 CG GLU A 18 -6.822 7.796 17.222 1.00 0.00 C ATOM 242 CD GLU A 18 -7.466 6.871 18.237 1.00 0.00 C ATOM 243 OE1 GLU A 18 -8.602 6.414 17.985 1.00 0.00 O ATOM 244 OE2 GLU A 18 -6.836 6.603 19.281 1.00 0.00 O ATOM 0 H GLU A 18 -5.008 7.483 15.191 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.838 5.565 15.696 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.230 8.547 15.261 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.486 7.510 15.909 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.750 7.601 17.187 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.948 8.829 17.546 1.00 0.00 H new ATOM 251 N GLN A 19 -7.545 7.011 12.809 1.00 0.00 N ATOM 252 CA GLN A 19 -8.305 6.852 11.575 1.00 0.00 C ATOM 253 C GLN A 19 -7.733 5.721 10.726 1.00 0.00 C ATOM 254 O GLN A 19 -8.475 4.903 10.181 1.00 0.00 O ATOM 255 CB GLN A 19 -8.300 8.157 10.777 1.00 0.00 C ATOM 256 CG GLN A 19 -8.849 9.345 11.550 1.00 0.00 C ATOM 257 CD GLN A 19 -8.298 10.668 11.058 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.610 11.378 11.792 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.594 11.006 9.808 1.00 0.00 N ATOM 0 H GLN A 19 -6.917 7.815 12.817 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.332 6.600 11.840 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.279 8.378 10.464 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.889 8.021 9.870 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.936 9.356 11.468 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.610 9.227 12.607 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.168 10.387 9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.248 11.884 9.421 1.00 0.00 H new ATOM 268 N LEU A 20 -6.409 5.680 10.617 1.00 0.00 N ATOM 269 CA LEU A 20 -5.737 4.649 9.835 1.00 0.00 C ATOM 270 C LEU A 20 -6.375 3.283 10.072 1.00 0.00 C ATOM 271 O LEU A 20 -6.800 2.614 9.130 1.00 0.00 O ATOM 272 CB LEU A 20 -4.250 4.599 10.189 1.00 0.00 C ATOM 273 CG LEU A 20 -3.341 3.901 9.177 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.242 4.715 7.897 1.00 0.00 C ATOM 275 CD2 LEU A 20 -1.959 3.669 9.772 1.00 0.00 C ATOM 0 H LEU A 20 -5.780 6.349 11.061 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.844 4.901 8.780 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.894 5.621 10.322 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.143 4.096 11.150 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.778 2.932 8.934 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.591 4.202 7.189 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.234 4.829 7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.830 5.699 8.122 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.326 3.171 9.038 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.515 4.626 10.045 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.046 3.043 10.660 1.00 0.00 H new ATOM 287 N SER A 21 -6.437 2.877 11.336 1.00 0.00 N ATOM 288 CA SER A 21 -7.022 1.590 11.696 1.00 0.00 C ATOM 289 C SER A 21 -8.280 1.317 10.878 1.00 0.00 C ATOM 290 O SER A 21 -8.340 0.352 10.117 1.00 0.00 O ATOM 291 CB SER A 21 -7.353 1.558 13.190 1.00 0.00 C ATOM 292 OG SER A 21 -7.652 0.239 13.617 1.00 0.00 O ATOM 0 H SER A 21 -6.090 3.419 12.127 1.00 0.00 H new ATOM 0 HA SER A 21 -6.292 0.811 11.476 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.510 1.946 13.761 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.202 2.211 13.392 1.00 0.00 H new ATOM 0 HG SER A 21 -7.858 0.244 14.575 1.00 0.00 H new ATOM 298 N ALA A 22 -9.283 2.173 11.043 1.00 0.00 N ATOM 299 CA ALA A 22 -10.540 2.025 10.320 1.00 0.00 C ATOM 300 C ALA A 22 -10.299 1.545 8.894 1.00 0.00 C ATOM 301 O ALA A 22 -10.831 0.515 8.476 1.00 0.00 O ATOM 302 CB ALA A 22 -11.303 3.341 10.314 1.00 0.00 C ATOM 0 H ALA A 22 -9.249 2.976 11.671 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.139 1.272 10.832 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.240 3.216 9.771 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.516 3.643 11.340 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.701 4.108 9.827 1.00 0.00 H new ATOM 308 N LEU A 23 -9.495 2.296 8.149 1.00 0.00 N ATOM 309 CA LEU A 23 -9.184 1.947 6.767 1.00 0.00 C ATOM 310 C LEU A 23 -8.491 0.591 6.691 1.00 0.00 C ATOM 311 O LEU A 23 -8.915 -0.295 5.948 1.00 0.00 O ATOM 312 CB LEU A 23 -8.297 3.021 6.136 1.00 0.00 C ATOM 313 CG LEU A 23 -8.946 4.390 5.925 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.886 5.452 5.679 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.932 4.339 4.767 1.00 0.00 C ATOM 0 H LEU A 23 -9.047 3.151 8.479 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.121 1.887 6.214 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.416 3.152 6.765 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.948 2.654 5.171 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.492 4.655 6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.367 6.419 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.219 5.506 6.539 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.311 5.193 4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.384 5.321 4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.408 4.051 3.855 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.711 3.608 4.984 1.00 0.00 H new ATOM 327 N LYS A 24 -7.424 0.433 7.467 1.00 0.00 N ATOM 328 CA LYS A 24 -6.672 -0.817 7.491 1.00 0.00 C ATOM 329 C LYS A 24 -7.610 -2.012 7.638 1.00 0.00 C ATOM 330 O LYS A 24 -7.431 -3.038 6.983 1.00 0.00 O ATOM 331 CB LYS A 24 -5.660 -0.806 8.638 1.00 0.00 C ATOM 332 CG LYS A 24 -4.544 0.208 8.455 1.00 0.00 C ATOM 333 CD LYS A 24 -3.310 -0.170 9.255 1.00 0.00 C ATOM 334 CE LYS A 24 -2.554 -1.318 8.605 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.924 -0.910 7.319 1.00 0.00 N ATOM 0 H LYS A 24 -7.060 1.155 8.088 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.138 -0.909 6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.183 -0.594 9.571 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.224 -1.800 8.736 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.286 0.279 7.398 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.892 1.193 8.765 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.653 0.696 9.343 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.603 -0.452 10.266 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.785 -1.679 9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.237 -2.148 8.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.289 -1.506 6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.150 0.086 7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.892 -1.024 7.386 1.00 0.00 H new ATOM 349 N GLY A 25 -8.611 -1.871 8.502 1.00 0.00 N ATOM 350 CA GLY A 25 -9.562 -2.946 8.717 1.00 0.00 C ATOM 351 C GLY A 25 -10.245 -3.382 7.435 1.00 0.00 C ATOM 352 O GLY A 25 -9.840 -4.361 6.811 1.00 0.00 O ATOM 0 H GLY A 25 -8.780 -1.032 9.057 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.047 -3.799 9.159 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.316 -2.622 9.434 1.00 0.00 H new ATOM 356 N SER A 26 -11.284 -2.653 7.044 1.00 0.00 N ATOM 357 CA SER A 26 -12.029 -2.972 5.831 1.00 0.00 C ATOM 358 C SER A 26 -11.089 -3.441 4.724 1.00 0.00 C ATOM 359 O SER A 26 -11.259 -4.525 4.167 1.00 0.00 O ATOM 360 CB SER A 26 -12.824 -1.754 5.359 1.00 0.00 C ATOM 361 OG SER A 26 -13.701 -2.096 4.299 1.00 0.00 O ATOM 0 H SER A 26 -11.630 -1.837 7.549 1.00 0.00 H new ATOM 0 HA SER A 26 -12.722 -3.781 6.062 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.397 -1.345 6.191 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.138 -0.973 5.030 1.00 0.00 H new ATOM 0 HG SER A 26 -14.199 -1.300 4.017 1.00 0.00 H new ATOM 367 N PHE A 27 -10.097 -2.614 4.411 1.00 0.00 N ATOM 368 CA PHE A 27 -9.129 -2.940 3.369 1.00 0.00 C ATOM 369 C PHE A 27 -8.845 -4.439 3.343 1.00 0.00 C ATOM 370 O PHE A 27 -8.823 -5.060 2.278 1.00 0.00 O ATOM 371 CB PHE A 27 -7.828 -2.168 3.592 1.00 0.00 C ATOM 372 CG PHE A 27 -6.694 -2.640 2.728 1.00 0.00 C ATOM 373 CD1 PHE A 27 -5.959 -3.761 3.080 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.363 -1.965 1.565 1.00 0.00 C ATOM 375 CE1 PHE A 27 -4.915 -4.200 2.287 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.321 -2.398 0.767 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.595 -3.516 1.129 1.00 0.00 C ATOM 0 H PHE A 27 -9.942 -1.713 4.864 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.555 -2.650 2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -8.005 -1.110 3.399 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.538 -2.256 4.639 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.205 -4.298 3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.926 -1.089 1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.351 -5.076 2.572 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.075 -1.863 -0.138 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.779 -3.855 0.508 1.00 0.00 H new ATOM 387 N CYS A 28 -8.627 -5.016 4.520 1.00 0.00 N ATOM 388 CA CYS A 28 -8.343 -6.442 4.633 1.00 0.00 C ATOM 389 C CYS A 28 -9.541 -7.272 4.184 1.00 0.00 C ATOM 390 O CYS A 28 -9.398 -8.215 3.405 1.00 0.00 O ATOM 391 CB CYS A 28 -7.971 -6.796 6.073 1.00 0.00 C ATOM 392 SG CYS A 28 -6.335 -6.215 6.578 1.00 0.00 S ATOM 0 H CYS A 28 -8.642 -4.518 5.410 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.500 -6.673 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.718 -6.373 6.744 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.013 -7.879 6.192 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.386 -4.941 6.829 1.00 0.00 H new ATOM 398 N ARG A 29 -10.720 -6.917 4.683 1.00 0.00 N ATOM 399 CA ARG A 29 -11.943 -7.631 4.336 1.00 0.00 C ATOM 400 C ARG A 29 -12.350 -7.344 2.894 1.00 0.00 C ATOM 401 O ARG A 29 -12.402 -8.248 2.061 1.00 0.00 O ATOM 402 CB ARG A 29 -13.076 -7.236 5.285 1.00 0.00 C ATOM 403 CG ARG A 29 -13.161 -8.108 6.527 1.00 0.00 C ATOM 404 CD ARG A 29 -12.313 -7.550 7.659 1.00 0.00 C ATOM 405 NE ARG A 29 -11.914 -8.587 8.608 1.00 0.00 N ATOM 406 CZ ARG A 29 -12.706 -9.049 9.569 1.00 0.00 C ATOM 407 NH1 ARG A 29 -13.934 -8.569 9.708 1.00 0.00 N ATOM 408 NH2 ARG A 29 -12.270 -9.993 10.392 1.00 0.00 N ATOM 0 H ARG A 29 -10.855 -6.139 5.329 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.751 -8.699 4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.939 -6.198 5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.023 -7.289 4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.199 -8.181 6.851 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.830 -9.118 6.287 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.423 -7.076 7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.873 -6.775 8.183 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.975 -8.978 8.528 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.272 -7.843 9.076 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.540 -8.925 10.447 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.326 -10.365 10.287 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.879 -10.347 11.130 1.00 0.00 H new ATOM 422 N ASN A 30 -12.639 -6.078 2.607 1.00 0.00 N ATOM 423 CA ASN A 30 -13.043 -5.672 1.266 1.00 0.00 C ATOM 424 C ASN A 30 -11.994 -4.760 0.635 1.00 0.00 C ATOM 425 O ASN A 30 -11.631 -3.730 1.203 1.00 0.00 O ATOM 426 CB ASN A 30 -14.395 -4.957 1.312 1.00 0.00 C ATOM 427 CG ASN A 30 -15.153 -5.070 0.004 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.917 -5.983 -0.787 1.00 0.00 O ATOM 429 ND2 ASN A 30 -16.071 -4.139 -0.230 1.00 0.00 N ATOM 0 H ASN A 30 -12.601 -5.317 3.285 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.135 -6.569 0.654 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.998 -5.378 2.116 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.239 -3.905 1.548 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -16.613 -4.163 -1.094 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.234 -3.400 0.454 1.00 0.00 H new ATOM 436 N GLN A 31 -11.513 -5.146 -0.542 1.00 0.00 N ATOM 437 CA GLN A 31 -10.506 -4.363 -1.249 1.00 0.00 C ATOM 438 C GLN A 31 -11.161 -3.341 -2.172 1.00 0.00 C ATOM 439 O GLN A 31 -10.637 -2.246 -2.373 1.00 0.00 O ATOM 440 CB GLN A 31 -9.589 -5.284 -2.057 1.00 0.00 C ATOM 441 CG GLN A 31 -8.998 -6.421 -1.242 1.00 0.00 C ATOM 442 CD GLN A 31 -8.730 -7.659 -2.076 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.478 -8.636 -2.016 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.659 -7.625 -2.860 1.00 0.00 N ATOM 0 H GLN A 31 -11.804 -5.995 -1.026 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.911 -3.828 -0.509 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.151 -5.701 -2.892 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.778 -4.693 -2.482 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.067 -6.088 -0.783 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.681 -6.675 -0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.067 -6.795 -2.879 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.429 -8.429 -3.444 1.00 0.00 H new ATOM 453 N PHE A 32 -12.311 -3.706 -2.731 1.00 0.00 N ATOM 454 CA PHE A 32 -13.037 -2.821 -3.633 1.00 0.00 C ATOM 455 C PHE A 32 -14.371 -2.400 -3.025 1.00 0.00 C ATOM 456 O PHE A 32 -15.426 -2.951 -3.338 1.00 0.00 O ATOM 457 CB PHE A 32 -13.272 -3.511 -4.979 1.00 0.00 C ATOM 458 CG PHE A 32 -12.036 -3.610 -5.826 1.00 0.00 C ATOM 459 CD1 PHE A 32 -11.024 -4.498 -5.498 1.00 0.00 C ATOM 460 CD2 PHE A 32 -11.885 -2.815 -6.950 1.00 0.00 C ATOM 461 CE1 PHE A 32 -9.885 -4.591 -6.276 1.00 0.00 C ATOM 462 CE2 PHE A 32 -10.750 -2.904 -7.732 1.00 0.00 C ATOM 463 CZ PHE A 32 -9.747 -3.793 -7.394 1.00 0.00 C ATOM 0 H PHE A 32 -12.759 -4.609 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 32 -12.432 -1.928 -3.791 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.662 -4.513 -4.801 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -14.037 -2.964 -5.530 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.126 -5.125 -4.624 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -12.664 -2.117 -7.218 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.104 -5.287 -6.009 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.646 -2.279 -8.607 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.858 -3.863 -8.003 1.00 0.00 H new ATOM 473 N PRO A 33 -14.325 -1.399 -2.133 1.00 0.00 N ATOM 474 CA PRO A 33 -15.520 -0.881 -1.461 1.00 0.00 C ATOM 475 C PRO A 33 -16.436 -0.120 -2.414 1.00 0.00 C ATOM 476 O PRO A 33 -15.979 0.704 -3.205 1.00 0.00 O ATOM 477 CB PRO A 33 -14.950 0.064 -0.400 1.00 0.00 C ATOM 478 CG PRO A 33 -13.625 0.483 -0.939 1.00 0.00 C ATOM 479 CD PRO A 33 -13.101 -0.696 -1.712 1.00 0.00 C ATOM 0 HA PRO A 33 -16.136 -1.681 -1.051 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.603 0.923 -0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.845 -0.438 0.562 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.724 1.358 -1.581 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.944 0.755 -0.133 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.503 -0.382 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.465 -1.331 -1.095 1.00 0.00 H new ATOM 487 N GLY A 34 -17.734 -0.401 -2.331 1.00 0.00 N ATOM 488 CA GLY A 34 -18.693 0.266 -3.192 1.00 0.00 C ATOM 489 C GLY A 34 -19.050 1.652 -2.697 1.00 0.00 C ATOM 490 O GLY A 34 -18.175 2.504 -2.532 1.00 0.00 O ATOM 0 H GLY A 34 -18.137 -1.078 -1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -18.284 0.338 -4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -19.598 -0.337 -3.258 1.00 0.00 H new ATOM 494 N GLN A 35 -20.337 1.882 -2.459 1.00 0.00 N ATOM 495 CA GLN A 35 -20.806 3.178 -1.983 1.00 0.00 C ATOM 496 C GLN A 35 -20.973 3.172 -0.466 1.00 0.00 C ATOM 497 O GLN A 35 -20.448 4.042 0.229 1.00 0.00 O ATOM 498 CB GLN A 35 -22.134 3.541 -2.651 1.00 0.00 C ATOM 499 CG GLN A 35 -22.032 3.695 -4.160 1.00 0.00 C ATOM 500 CD GLN A 35 -23.322 3.337 -4.872 1.00 0.00 C ATOM 501 OE1 GLN A 35 -24.406 3.758 -4.466 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.212 2.556 -5.940 1.00 0.00 N ATOM 0 H GLN A 35 -21.073 1.188 -2.588 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.058 3.926 -2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.870 2.770 -2.421 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.504 4.473 -2.223 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -21.763 4.724 -4.399 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.228 3.061 -4.533 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.294 2.230 -6.241 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -24.046 2.282 -6.459 1.00 0.00 H new ATOM 511 N SER A 36 -21.706 2.187 0.040 1.00 0.00 N ATOM 512 CA SER A 36 -21.945 2.069 1.474 1.00 0.00 C ATOM 513 C SER A 36 -20.627 1.997 2.240 1.00 0.00 C ATOM 514 O SER A 36 -20.434 2.700 3.232 1.00 0.00 O ATOM 515 CB SER A 36 -22.790 0.830 1.772 1.00 0.00 C ATOM 516 OG SER A 36 -23.045 0.710 3.161 1.00 0.00 O ATOM 0 H SER A 36 -22.146 1.458 -0.522 1.00 0.00 H new ATOM 0 HA SER A 36 -22.487 2.956 1.801 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.733 0.890 1.229 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.273 -0.061 1.415 1.00 0.00 H new ATOM 0 HG SER A 36 -23.588 -0.089 3.326 1.00 0.00 H new ATOM 522 N GLU A 37 -19.723 1.141 1.772 1.00 0.00 N ATOM 523 CA GLU A 37 -18.425 0.976 2.412 1.00 0.00 C ATOM 524 C GLU A 37 -17.755 2.329 2.642 1.00 0.00 C ATOM 525 O GLU A 37 -17.384 2.667 3.767 1.00 0.00 O ATOM 526 CB GLU A 37 -17.519 0.086 1.559 1.00 0.00 C ATOM 527 CG GLU A 37 -17.633 -1.393 1.891 1.00 0.00 C ATOM 528 CD GLU A 37 -18.951 -1.992 1.440 1.00 0.00 C ATOM 529 OE1 GLU A 37 -19.420 -1.632 0.340 1.00 0.00 O ATOM 530 OE2 GLU A 37 -19.512 -2.820 2.187 1.00 0.00 O ATOM 0 H GLU A 37 -19.867 0.552 0.952 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.585 0.499 3.379 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.764 0.234 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.484 0.401 1.692 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -16.812 -1.932 1.418 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -17.525 -1.529 2.967 1.00 0.00 H new ATOM 537 N VAL A 38 -17.605 3.098 1.569 1.00 0.00 N ATOM 538 CA VAL A 38 -16.981 4.413 1.654 1.00 0.00 C ATOM 539 C VAL A 38 -17.775 5.340 2.567 1.00 0.00 C ATOM 540 O VAL A 38 -17.241 5.875 3.539 1.00 0.00 O ATOM 541 CB VAL A 38 -16.856 5.064 0.263 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.147 6.407 0.364 1.00 0.00 C ATOM 543 CG2 VAL A 38 -16.125 4.137 -0.696 1.00 0.00 C ATOM 0 H VAL A 38 -17.907 2.834 0.631 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.984 4.265 2.070 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.858 5.237 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.068 6.852 -0.628 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.716 7.071 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.149 6.261 0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.046 4.613 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -15.126 3.930 -0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.678 3.203 -0.791 1.00 0.00 H new ATOM 553 N GLU A 39 -19.052 5.526 2.249 1.00 0.00 N ATOM 554 CA GLU A 39 -19.918 6.388 3.042 1.00 0.00 C ATOM 555 C GLU A 39 -19.685 6.170 4.535 1.00 0.00 C ATOM 556 O GLU A 39 -19.691 7.118 5.321 1.00 0.00 O ATOM 557 CB GLU A 39 -21.387 6.128 2.701 1.00 0.00 C ATOM 558 CG GLU A 39 -21.797 6.651 1.335 1.00 0.00 C ATOM 559 CD GLU A 39 -23.274 6.984 1.257 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.750 7.774 2.098 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.954 6.453 0.354 1.00 0.00 O ATOM 0 H GLU A 39 -19.509 5.091 1.448 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.675 7.423 2.801 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.576 5.055 2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -22.015 6.592 3.462 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.215 7.542 1.102 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -21.556 5.905 0.577 1.00 0.00 H new ATOM 568 N HIS A 40 -19.481 4.913 4.918 1.00 0.00 N ATOM 569 CA HIS A 40 -19.246 4.570 6.316 1.00 0.00 C ATOM 570 C HIS A 40 -17.884 5.079 6.779 1.00 0.00 C ATOM 571 O HIS A 40 -17.788 5.829 7.751 1.00 0.00 O ATOM 572 CB HIS A 40 -19.331 3.056 6.512 1.00 0.00 C ATOM 573 CG HIS A 40 -18.672 2.576 7.768 1.00 0.00 C ATOM 574 ND1 HIS A 40 -18.957 3.095 9.013 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.736 1.619 7.966 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.224 2.478 9.922 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.474 1.577 9.314 1.00 0.00 N ATOM 0 H HIS A 40 -19.474 4.117 4.281 1.00 0.00 H new ATOM 0 HA HIS A 40 -20.017 5.051 6.917 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.379 2.758 6.525 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.870 2.561 5.658 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.280 1.003 7.206 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.236 2.677 10.983 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.809 0.952 9.770 1.00 0.00 H new ATOM 586 N LEU A 41 -16.835 4.666 6.078 1.00 0.00 N ATOM 587 CA LEU A 41 -15.477 5.079 6.417 1.00 0.00 C ATOM 588 C LEU A 41 -15.373 6.599 6.488 1.00 0.00 C ATOM 589 O LEU A 41 -14.968 7.158 7.508 1.00 0.00 O ATOM 590 CB LEU A 41 -14.485 4.535 5.387 1.00 0.00 C ATOM 591 CG LEU A 41 -14.363 3.014 5.312 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.814 2.588 3.958 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.477 2.493 6.435 1.00 0.00 C ATOM 0 H LEU A 41 -16.898 4.045 5.271 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.233 4.670 7.398 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.774 4.905 4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.501 4.948 5.607 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.357 2.584 5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.734 1.501 3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.486 2.928 3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.828 3.029 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.402 1.408 6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.483 2.932 6.348 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.911 2.766 7.397 1.00 0.00 H new ATOM 605 N THR A 42 -15.742 7.264 5.398 1.00 0.00 N ATOM 606 CA THR A 42 -15.691 8.719 5.337 1.00 0.00 C ATOM 607 C THR A 42 -16.066 9.340 6.678 1.00 0.00 C ATOM 608 O THR A 42 -15.569 10.407 7.041 1.00 0.00 O ATOM 609 CB THR A 42 -16.633 9.269 4.249 1.00 0.00 C ATOM 610 OG1 THR A 42 -17.929 8.675 4.378 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.077 8.989 2.860 1.00 0.00 C ATOM 0 H THR A 42 -16.080 6.818 4.545 1.00 0.00 H new ATOM 0 HA THR A 42 -14.664 8.988 5.089 1.00 0.00 H new ATOM 0 HB THR A 42 -16.714 10.348 4.380 1.00 0.00 H new ATOM 0 HG1 THR A 42 -17.963 8.138 5.197 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.759 9.386 2.108 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.103 9.467 2.755 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.970 7.913 2.721 1.00 0.00 H new ATOM 619 N LYS A 43 -16.944 8.665 7.412 1.00 0.00 N ATOM 620 CA LYS A 43 -17.384 9.148 8.715 1.00 0.00 C ATOM 621 C LYS A 43 -16.431 8.693 9.815 1.00 0.00 C ATOM 622 O LYS A 43 -16.062 9.473 10.693 1.00 0.00 O ATOM 623 CB LYS A 43 -18.800 8.651 9.015 1.00 0.00 C ATOM 624 CG LYS A 43 -19.847 9.182 8.051 1.00 0.00 C ATOM 625 CD LYS A 43 -21.234 8.663 8.394 1.00 0.00 C ATOM 626 CE LYS A 43 -22.213 8.892 7.253 1.00 0.00 C ATOM 627 NZ LYS A 43 -22.110 7.833 6.212 1.00 0.00 N ATOM 0 H LYS A 43 -17.365 7.781 7.126 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.386 10.238 8.688 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.808 7.561 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.071 8.942 10.030 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.848 10.272 8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.589 8.888 7.034 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.180 7.598 8.620 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.598 9.161 9.293 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -23.229 8.917 7.646 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.022 9.865 6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -22.609 8.141 5.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -21.109 7.662 5.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.540 6.955 6.566 1.00 0.00 H new ATOM 641 N VAL A 44 -16.033 7.425 9.760 1.00 0.00 N ATOM 642 CA VAL A 44 -15.120 6.867 10.750 1.00 0.00 C ATOM 643 C VAL A 44 -13.823 7.665 10.813 1.00 0.00 C ATOM 644 O VAL A 44 -13.343 8.008 11.895 1.00 0.00 O ATOM 645 CB VAL A 44 -14.791 5.394 10.442 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.037 4.762 11.602 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.061 4.617 10.133 1.00 0.00 C ATOM 0 H VAL A 44 -16.329 6.766 9.040 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.625 6.924 11.714 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.150 5.360 9.561 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.813 3.722 11.367 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.107 5.304 11.770 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.650 4.807 12.502 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.809 3.579 9.918 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.730 4.657 10.992 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.555 5.057 9.267 1.00 0.00 H new ATOM 657 N THR A 45 -13.257 7.958 9.646 1.00 0.00 N ATOM 658 CA THR A 45 -12.014 8.715 9.568 1.00 0.00 C ATOM 659 C THR A 45 -12.287 10.213 9.493 1.00 0.00 C ATOM 660 O THR A 45 -11.627 11.009 10.160 1.00 0.00 O ATOM 661 CB THR A 45 -11.178 8.295 8.345 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.756 8.829 7.148 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.093 6.780 8.241 1.00 0.00 C ATOM 0 H THR A 45 -13.640 7.682 8.742 1.00 0.00 H new ATOM 0 HA THR A 45 -11.452 8.496 10.476 1.00 0.00 H new ATOM 0 HB THR A 45 -10.170 8.692 8.469 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.217 8.558 6.376 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.498 6.508 7.369 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.625 6.379 9.140 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.096 6.365 8.139 1.00 0.00 H new ATOM 671 N GLY A 46 -13.265 10.592 8.676 1.00 0.00 N ATOM 672 CA GLY A 46 -13.609 11.994 8.530 1.00 0.00 C ATOM 673 C GLY A 46 -12.879 12.653 7.376 1.00 0.00 C ATOM 674 O GLY A 46 -12.740 13.876 7.336 1.00 0.00 O ATOM 0 H GLY A 46 -13.825 9.953 8.112 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.684 12.087 8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.372 12.521 9.454 1.00 0.00 H new ATOM 678 N LEU A 47 -12.410 11.840 6.435 1.00 0.00 N ATOM 679 CA LEU A 47 -11.688 12.350 5.274 1.00 0.00 C ATOM 680 C LEU A 47 -12.591 12.388 4.045 1.00 0.00 C ATOM 681 O LEU A 47 -13.577 11.656 3.964 1.00 0.00 O ATOM 682 CB LEU A 47 -10.459 11.485 4.992 1.00 0.00 C ATOM 683 CG LEU A 47 -9.439 11.378 6.126 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.417 10.293 5.823 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.749 12.716 6.349 1.00 0.00 C ATOM 0 H LEU A 47 -12.517 10.826 6.453 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.365 13.367 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.797 10.480 4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.954 11.883 4.112 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.966 11.107 7.040 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.699 10.231 6.641 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.925 9.335 5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.893 10.534 4.898 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.026 12.622 7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.234 13.016 5.437 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.492 13.469 6.611 1.00 0.00 H new ATOM 697 N SER A 48 -12.246 13.246 3.090 1.00 0.00 N ATOM 698 CA SER A 48 -13.025 13.381 1.865 1.00 0.00 C ATOM 699 C SER A 48 -13.186 12.030 1.172 1.00 0.00 C ATOM 700 O SER A 48 -12.257 11.223 1.136 1.00 0.00 O ATOM 701 CB SER A 48 -12.358 14.377 0.917 1.00 0.00 C ATOM 702 OG SER A 48 -12.397 15.691 1.448 1.00 0.00 O ATOM 0 H SER A 48 -11.432 13.858 3.141 1.00 0.00 H new ATOM 0 HA SER A 48 -14.014 13.753 2.132 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.323 14.082 0.744 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.861 14.357 -0.050 1.00 0.00 H new ATOM 0 HG SER A 48 -11.963 16.309 0.824 1.00 0.00 H new ATOM 708 N THR A 49 -14.372 11.792 0.622 1.00 0.00 N ATOM 709 CA THR A 49 -14.657 10.541 -0.070 1.00 0.00 C ATOM 710 C THR A 49 -13.509 10.151 -0.994 1.00 0.00 C ATOM 711 O THR A 49 -13.195 8.970 -1.145 1.00 0.00 O ATOM 712 CB THR A 49 -15.955 10.637 -0.893 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.054 10.968 -0.039 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.238 9.324 -1.609 1.00 0.00 C ATOM 0 H THR A 49 -15.151 12.450 0.642 1.00 0.00 H new ATOM 0 HA THR A 49 -14.779 9.776 0.697 1.00 0.00 H new ATOM 0 HB THR A 49 -15.829 11.421 -1.640 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.875 11.029 -0.571 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.159 9.414 -2.184 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.412 9.091 -2.281 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.345 8.525 -0.875 1.00 0.00 H new ATOM 722 N ARG A 50 -12.886 11.150 -1.610 1.00 0.00 N ATOM 723 CA ARG A 50 -11.772 10.910 -2.520 1.00 0.00 C ATOM 724 C ARG A 50 -10.509 10.539 -1.749 1.00 0.00 C ATOM 725 O ARG A 50 -9.749 9.666 -2.167 1.00 0.00 O ATOM 726 CB ARG A 50 -11.513 12.148 -3.380 1.00 0.00 C ATOM 727 CG ARG A 50 -12.404 12.234 -4.608 1.00 0.00 C ATOM 728 CD ARG A 50 -11.722 12.988 -5.740 1.00 0.00 C ATOM 729 NE ARG A 50 -11.718 14.431 -5.512 1.00 0.00 N ATOM 730 CZ ARG A 50 -10.996 15.285 -6.228 1.00 0.00 C ATOM 731 NH1 ARG A 50 -10.223 14.845 -7.211 1.00 0.00 N ATOM 732 NH2 ARG A 50 -11.046 16.583 -5.962 1.00 0.00 N ATOM 0 H ARG A 50 -13.133 12.133 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.039 10.075 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -11.661 13.040 -2.771 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -10.470 12.148 -3.697 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -12.662 11.229 -4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -13.337 12.733 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -10.696 12.635 -5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -12.231 12.771 -6.679 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.301 14.803 -4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.181 13.847 -7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.670 15.504 -7.759 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.639 16.926 -5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.491 17.238 -6.513 1.00 0.00 H new ATOM 746 N GLU A 51 -10.293 11.209 -0.621 1.00 0.00 N ATOM 747 CA GLU A 51 -9.121 10.950 0.207 1.00 0.00 C ATOM 748 C GLU A 51 -9.134 9.518 0.736 1.00 0.00 C ATOM 749 O GLU A 51 -8.083 8.929 0.992 1.00 0.00 O ATOM 750 CB GLU A 51 -9.067 11.936 1.376 1.00 0.00 C ATOM 751 CG GLU A 51 -8.314 13.217 1.058 1.00 0.00 C ATOM 752 CD GLU A 51 -6.826 13.100 1.325 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.129 12.448 0.521 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.359 13.659 2.339 1.00 0.00 O ATOM 0 H GLU A 51 -10.913 11.934 -0.260 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.234 11.082 -0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.084 12.187 1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.595 11.449 2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.472 13.477 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.723 14.032 1.654 1.00 0.00 H new ATOM 761 N VAL A 52 -10.331 8.964 0.898 1.00 0.00 N ATOM 762 CA VAL A 52 -10.481 7.602 1.395 1.00 0.00 C ATOM 763 C VAL A 52 -10.233 6.582 0.289 1.00 0.00 C ATOM 764 O VAL A 52 -9.557 5.575 0.499 1.00 0.00 O ATOM 765 CB VAL A 52 -11.886 7.372 1.984 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.037 5.935 2.461 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.155 8.350 3.117 1.00 0.00 C ATOM 0 H VAL A 52 -11.211 9.437 0.692 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.738 7.468 2.181 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.623 7.548 1.200 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.036 5.792 2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.890 5.256 1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.293 5.727 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.152 8.173 3.521 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.414 8.208 3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.092 9.371 2.739 1.00 0.00 H new ATOM 777 N ARG A 53 -10.784 6.851 -0.890 1.00 0.00 N ATOM 778 CA ARG A 53 -10.623 5.956 -2.030 1.00 0.00 C ATOM 779 C ARG A 53 -9.180 5.962 -2.526 1.00 0.00 C ATOM 780 O ARG A 53 -8.766 5.078 -3.276 1.00 0.00 O ATOM 781 CB ARG A 53 -11.565 6.366 -3.165 1.00 0.00 C ATOM 782 CG ARG A 53 -12.931 5.705 -3.089 1.00 0.00 C ATOM 783 CD ARG A 53 -13.770 6.016 -4.320 1.00 0.00 C ATOM 784 NE ARG A 53 -15.070 5.354 -4.278 1.00 0.00 N ATOM 785 CZ ARG A 53 -15.831 5.160 -5.350 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.422 5.576 -6.541 1.00 0.00 N ATOM 787 NH2 ARG A 53 -17.002 4.548 -5.232 1.00 0.00 N ATOM 0 H ARG A 53 -11.345 7.681 -1.081 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.874 4.946 -1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.693 7.448 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.102 6.115 -4.119 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.809 4.626 -2.993 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.453 6.048 -2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.914 7.094 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.232 5.702 -5.214 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.413 5.022 -3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.522 6.046 -6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.008 5.426 -7.362 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.319 4.226 -4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.585 4.400 -6.056 1.00 0.00 H new ATOM 801 N LYS A 54 -8.418 6.965 -2.103 1.00 0.00 N ATOM 802 CA LYS A 54 -7.022 7.088 -2.502 1.00 0.00 C ATOM 803 C LYS A 54 -6.123 6.243 -1.604 1.00 0.00 C ATOM 804 O LYS A 54 -5.139 5.665 -2.063 1.00 0.00 O ATOM 805 CB LYS A 54 -6.581 8.552 -2.450 1.00 0.00 C ATOM 806 CG LYS A 54 -5.278 8.822 -3.182 1.00 0.00 C ATOM 807 CD LYS A 54 -5.221 10.244 -3.714 1.00 0.00 C ATOM 808 CE LYS A 54 -3.806 10.634 -4.112 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.454 10.132 -5.469 1.00 0.00 N ATOM 0 H LYS A 54 -8.745 7.706 -1.483 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.930 6.724 -3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.365 9.174 -2.881 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.472 8.853 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.439 8.651 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.171 8.119 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.881 10.338 -4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.589 10.933 -2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.708 11.719 -4.090 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.101 10.235 -3.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.482 10.418 -5.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.522 9.094 -5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.111 10.532 -6.169 1.00 0.00 H new ATOM 823 N TRP A 55 -6.469 6.176 -0.323 1.00 0.00 N ATOM 824 CA TRP A 55 -5.695 5.401 0.639 1.00 0.00 C ATOM 825 C TRP A 55 -5.658 3.928 0.247 1.00 0.00 C ATOM 826 O TRP A 55 -4.590 3.318 0.185 1.00 0.00 O ATOM 827 CB TRP A 55 -6.285 5.554 2.041 1.00 0.00 C ATOM 828 CG TRP A 55 -5.450 4.914 3.109 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.569 5.538 3.945 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.417 3.525 3.455 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.990 4.622 4.789 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.495 3.379 4.509 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.078 2.391 2.977 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.218 2.144 5.090 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -5.802 1.166 3.554 1.00 0.00 C ATOM 836 CH2 TRP A 55 -4.880 1.050 4.603 1.00 0.00 C ATOM 0 H TRP A 55 -7.281 6.649 0.073 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.674 5.783 0.639 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.399 6.614 2.266 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.283 5.115 2.058 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.358 6.597 3.943 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.297 4.833 5.507 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.792 2.470 2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.506 2.053 5.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.306 0.283 3.190 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.688 0.079 5.035 1.00 0.00 H new ATOM 847 N PHE A 56 -6.830 3.362 -0.017 1.00 0.00 N ATOM 848 CA PHE A 56 -6.931 1.958 -0.403 1.00 0.00 C ATOM 849 C PHE A 56 -5.805 1.574 -1.359 1.00 0.00 C ATOM 850 O PHE A 56 -5.203 0.508 -1.230 1.00 0.00 O ATOM 851 CB PHE A 56 -8.287 1.684 -1.057 1.00 0.00 C ATOM 852 CG PHE A 56 -9.365 1.327 -0.075 1.00 0.00 C ATOM 853 CD1 PHE A 56 -10.050 2.317 0.611 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.693 0.003 0.163 1.00 0.00 C ATOM 855 CE1 PHE A 56 -11.044 1.992 1.516 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.686 -0.328 1.066 1.00 0.00 C ATOM 857 CZ PHE A 56 -11.361 0.668 1.744 1.00 0.00 C ATOM 0 H PHE A 56 -7.723 3.852 0.029 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.841 1.351 0.498 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.596 2.566 -1.618 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.177 0.871 -1.775 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.805 3.354 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.167 -0.780 -0.363 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.571 2.773 2.044 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.934 -1.365 1.241 1.00 0.00 H new ATOM 0 HZ PHE A 56 -12.136 0.411 2.451 1.00 0.00 H new ATOM 867 N SER A 57 -5.527 2.451 -2.318 1.00 0.00 N ATOM 868 CA SER A 57 -4.477 2.203 -3.299 1.00 0.00 C ATOM 869 C SER A 57 -3.098 2.459 -2.696 1.00 0.00 C ATOM 870 O SER A 57 -2.108 1.851 -3.103 1.00 0.00 O ATOM 871 CB SER A 57 -4.678 3.088 -4.530 1.00 0.00 C ATOM 872 OG SER A 57 -5.835 2.701 -5.251 1.00 0.00 O ATOM 0 H SER A 57 -6.014 3.339 -2.437 1.00 0.00 H new ATOM 0 HA SER A 57 -4.536 1.157 -3.599 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.769 4.130 -4.222 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.803 3.022 -5.177 1.00 0.00 H new ATOM 0 HG SER A 57 -5.943 3.282 -6.032 1.00 0.00 H new ATOM 878 N ASP A 58 -3.043 3.362 -1.723 1.00 0.00 N ATOM 879 CA ASP A 58 -1.788 3.699 -1.062 1.00 0.00 C ATOM 880 C ASP A 58 -1.227 2.493 -0.316 1.00 0.00 C ATOM 881 O ASP A 58 -0.097 2.069 -0.561 1.00 0.00 O ATOM 882 CB ASP A 58 -1.994 4.864 -0.093 1.00 0.00 C ATOM 883 CG ASP A 58 -0.782 5.109 0.784 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.258 5.550 0.249 1.00 0.00 O ATOM 885 OD2 ASP A 58 -0.872 4.861 2.004 1.00 0.00 O ATOM 0 H ASP A 58 -3.854 3.874 -1.375 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.071 3.996 -1.827 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.218 5.768 -0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.860 4.660 0.537 1.00 0.00 H new ATOM 890 N ARG A 59 -2.023 1.945 0.596 1.00 0.00 N ATOM 891 CA ARG A 59 -1.604 0.789 1.381 1.00 0.00 C ATOM 892 C ARG A 59 -0.734 -0.147 0.547 1.00 0.00 C ATOM 893 O ARG A 59 0.373 -0.505 0.950 1.00 0.00 O ATOM 894 CB ARG A 59 -2.825 0.033 1.906 1.00 0.00 C ATOM 895 CG ARG A 59 -2.559 -0.739 3.188 1.00 0.00 C ATOM 896 CD ARG A 59 -1.974 -2.113 2.899 1.00 0.00 C ATOM 897 NE ARG A 59 -1.518 -2.781 4.115 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.415 -2.439 4.772 1.00 0.00 C ATOM 899 NH1 ARG A 59 0.341 -1.442 4.331 1.00 0.00 N ATOM 900 NH2 ARG A 59 -0.065 -3.094 5.872 1.00 0.00 N ATOM 0 H ARG A 59 -2.962 2.282 0.810 1.00 0.00 H new ATOM 0 HA ARG A 59 -1.016 1.148 2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.634 0.743 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.170 -0.661 1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.871 -0.175 3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.488 -0.848 3.748 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.725 -2.730 2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.139 -2.013 2.206 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.077 -3.552 4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.076 -0.936 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.187 -1.181 4.837 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.643 -3.861 6.214 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.782 -2.830 6.375 1.00 0.00 H new ATOM 914 N ARG A 60 -1.241 -0.539 -0.617 1.00 0.00 N ATOM 915 CA ARG A 60 -0.511 -1.434 -1.506 1.00 0.00 C ATOM 916 C ARG A 60 0.944 -0.995 -1.645 1.00 0.00 C ATOM 917 O ARG A 60 1.860 -1.707 -1.233 1.00 0.00 O ATOM 918 CB ARG A 60 -1.176 -1.474 -2.883 1.00 0.00 C ATOM 919 CG ARG A 60 -2.385 -2.394 -2.949 1.00 0.00 C ATOM 920 CD ARG A 60 -3.468 -1.962 -1.973 1.00 0.00 C ATOM 921 NE ARG A 60 -4.773 -2.516 -2.323 1.00 0.00 N ATOM 922 CZ ARG A 60 -5.104 -3.790 -2.139 1.00 0.00 C ATOM 923 NH1 ARG A 60 -4.230 -4.635 -1.611 1.00 0.00 N ATOM 924 NH2 ARG A 60 -6.312 -4.218 -2.482 1.00 0.00 N ATOM 0 H ARG A 60 -2.155 -0.251 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.531 -2.433 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.482 -0.465 -3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.443 -1.798 -3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -2.787 -2.396 -3.962 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -2.079 -3.416 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.197 -2.281 -0.967 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.529 -0.874 -1.957 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.468 -1.891 -2.731 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.301 -4.308 -1.345 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.486 -5.612 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.987 -3.569 -2.887 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -6.566 -5.196 -2.341 1.00 0.00 H new ATOM 938 N TYR A 61 1.148 0.181 -2.228 1.00 0.00 N ATOM 939 CA TYR A 61 2.492 0.714 -2.424 1.00 0.00 C ATOM 940 C TYR A 61 3.370 0.437 -1.208 1.00 0.00 C ATOM 941 O TYR A 61 4.375 -0.270 -1.301 1.00 0.00 O ATOM 942 CB TYR A 61 2.432 2.218 -2.691 1.00 0.00 C ATOM 943 CG TYR A 61 3.737 2.797 -3.189 1.00 0.00 C ATOM 944 CD1 TYR A 61 4.395 2.243 -4.280 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.313 3.899 -2.568 1.00 0.00 C ATOM 946 CE1 TYR A 61 5.588 2.768 -4.737 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.505 4.431 -3.019 1.00 0.00 C ATOM 948 CZ TYR A 61 6.139 3.862 -4.104 1.00 0.00 C ATOM 949 OH TYR A 61 7.326 4.389 -4.557 1.00 0.00 O ATOM 0 H TYR A 61 0.401 0.783 -2.573 1.00 0.00 H new ATOM 0 HA TYR A 61 2.931 0.215 -3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.652 2.417 -3.426 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.144 2.730 -1.773 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.966 1.387 -4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.820 4.347 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.087 2.324 -5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.938 5.288 -2.525 1.00 0.00 H new ATOM 0 HH TYR A 61 7.576 5.157 -4.002 1.00 0.00 H new