USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -11.1! C(o=-11!,f=-11!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0346) USER MOD Single : A 29 SER OG : rot -140:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 1:sc= 1.17 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.13 K(o=-0.13,f=-1.4) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.143 K(o=-0.14,f=-2.2!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.402 X(o=-0.4,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.348 8.557 -0.494 1.00 0.00 N ATOM 204 CA VAL A 17 2.922 7.991 0.721 1.00 0.00 C ATOM 205 C VAL A 17 4.424 7.775 0.571 1.00 0.00 C ATOM 206 O VAL A 17 5.210 8.215 1.409 1.00 0.00 O ATOM 207 CB VAL A 17 2.255 6.650 1.085 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.773 6.849 1.363 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.466 5.633 -0.026 1.00 0.00 C ATOM 0 HA VAL A 17 2.740 8.708 1.521 1.00 0.00 H new ATOM 0 HB VAL A 17 2.721 6.266 1.992 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.319 5.892 1.618 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.649 7.543 2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.288 7.256 0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.989 4.692 0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.027 6.008 -0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.534 5.470 -0.172 1.00 0.00 H new ATOM 219 N GLU A 18 4.814 7.095 -0.502 1.00 0.00 N ATOM 220 CA GLU A 18 6.222 6.820 -0.761 1.00 0.00 C ATOM 221 C GLU A 18 6.439 6.416 -2.217 1.00 0.00 C ATOM 222 O GLU A 18 5.510 6.027 -2.924 1.00 0.00 O ATOM 223 CB GLU A 18 6.729 5.714 0.167 1.00 0.00 C ATOM 224 CG GLU A 18 7.293 6.232 1.479 1.00 0.00 C ATOM 225 CD GLU A 18 8.199 7.434 1.291 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.680 8.570 1.273 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.425 7.238 1.160 1.00 0.00 O ATOM 0 H GLU A 18 4.175 6.725 -1.206 1.00 0.00 H new ATOM 0 HA GLU A 18 6.785 7.733 -0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.911 5.026 0.379 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.500 5.143 -0.350 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.471 6.502 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.851 5.435 1.970 1.00 0.00 H new ATOM 234 N PRO A 19 7.696 6.511 -2.676 1.00 0.00 N ATOM 235 CA PRO A 19 8.065 6.160 -4.051 1.00 0.00 C ATOM 236 C PRO A 19 7.980 4.660 -4.309 1.00 0.00 C ATOM 237 O PRO A 19 8.311 4.188 -5.396 1.00 0.00 O ATOM 238 CB PRO A 19 9.514 6.641 -4.162 1.00 0.00 C ATOM 239 CG PRO A 19 10.027 6.626 -2.764 1.00 0.00 C ATOM 240 CD PRO A 19 8.853 6.968 -1.888 1.00 0.00 C ATOM 0 HA PRO A 19 7.394 6.612 -4.782 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.100 5.985 -4.806 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.567 7.641 -4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.433 5.647 -2.508 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.833 7.349 -2.636 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.909 6.461 -0.925 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.803 8.037 -1.683 1.00 0.00 H new ATOM 248 N ASN A 20 7.533 3.915 -3.303 1.00 0.00 N ATOM 249 CA ASN A 20 7.405 2.468 -3.422 1.00 0.00 C ATOM 250 C ASN A 20 6.078 2.091 -4.074 1.00 0.00 C ATOM 251 O ASN A 20 5.562 0.992 -3.867 1.00 0.00 O ATOM 252 CB ASN A 20 7.514 1.810 -2.045 1.00 0.00 C ATOM 253 CG ASN A 20 8.948 1.490 -1.669 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.874 2.209 -2.042 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.136 0.405 -0.926 1.00 0.00 N ATOM 0 H ASN A 20 7.254 4.290 -2.397 1.00 0.00 H new ATOM 0 HA ASN A 20 8.216 2.108 -4.055 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.083 2.472 -1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.926 0.893 -2.036 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.079 0.139 -0.642 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.338 -0.162 -0.640 1.00 0.00 H new ATOM 262 N ASP A 21 5.530 3.010 -4.862 1.00 0.00 N ATOM 263 CA ASP A 21 4.264 2.774 -5.546 1.00 0.00 C ATOM 264 C ASP A 21 4.236 1.384 -6.174 1.00 0.00 C ATOM 265 O ASP A 21 3.217 0.694 -6.136 1.00 0.00 O ATOM 266 CB ASP A 21 4.035 3.838 -6.621 1.00 0.00 C ATOM 267 CG ASP A 21 2.936 3.453 -7.591 1.00 0.00 C ATOM 268 OD1 ASP A 21 3.114 2.459 -8.325 1.00 0.00 O ATOM 269 OD2 ASP A 21 1.897 4.147 -7.617 1.00 0.00 O ATOM 0 H ASP A 21 5.943 3.925 -5.043 1.00 0.00 H new ATOM 0 HA ASP A 21 3.464 2.835 -4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.779 4.784 -6.143 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.962 3.999 -7.172 1.00 0.00 H new ATOM 274 N THR A 22 5.362 0.980 -6.754 1.00 0.00 N ATOM 275 CA THR A 22 5.467 -0.326 -7.392 1.00 0.00 C ATOM 276 C THR A 22 4.653 -1.373 -6.639 1.00 0.00 C ATOM 277 O THR A 22 4.117 -2.306 -7.238 1.00 0.00 O ATOM 278 CB THR A 22 6.932 -0.795 -7.477 1.00 0.00 C ATOM 279 OG1 THR A 22 7.626 -0.051 -8.485 1.00 0.00 O ATOM 280 CG2 THR A 22 7.007 -2.281 -7.795 1.00 0.00 C ATOM 0 H THR A 22 6.214 1.539 -6.795 1.00 0.00 H new ATOM 0 HA THR A 22 5.070 -0.217 -8.401 1.00 0.00 H new ATOM 0 HB THR A 22 7.403 -0.623 -6.509 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.557 -0.353 -8.532 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.051 -2.589 -7.850 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.503 -2.847 -7.012 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.521 -2.473 -8.752 1.00 0.00 H new ATOM 288 N LEU A 23 4.565 -1.213 -5.324 1.00 0.00 N ATOM 289 CA LEU A 23 3.815 -2.144 -4.488 1.00 0.00 C ATOM 290 C LEU A 23 2.317 -2.025 -4.748 1.00 0.00 C ATOM 291 O LEU A 23 1.627 -3.028 -4.926 1.00 0.00 O ATOM 292 CB LEU A 23 4.110 -1.884 -3.010 1.00 0.00 C ATOM 293 CG LEU A 23 5.437 -2.431 -2.483 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.574 -2.076 -3.430 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.717 -1.897 -1.086 1.00 0.00 C ATOM 0 H LEU A 23 5.004 -0.447 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 23 4.129 -3.156 -4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.091 -0.807 -2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.302 -2.314 -2.418 1.00 0.00 H new ATOM 0 HG LEU A 23 5.364 -3.517 -2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.511 -2.473 -3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.378 -2.508 -4.411 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.649 -0.992 -3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.665 -2.297 -0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.770 -0.809 -1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.916 -2.202 -0.412 1.00 0.00 H new ATOM 307 N GLU A 24 1.822 -0.792 -4.772 1.00 0.00 N ATOM 308 CA GLU A 24 0.405 -0.542 -5.012 1.00 0.00 C ATOM 309 C GLU A 24 -0.148 -1.509 -6.056 1.00 0.00 C ATOM 310 O GLU A 24 -1.318 -1.890 -6.008 1.00 0.00 O ATOM 311 CB GLU A 24 0.190 0.901 -5.473 1.00 0.00 C ATOM 312 CG GLU A 24 -1.245 1.205 -5.870 1.00 0.00 C ATOM 313 CD GLU A 24 -1.566 0.759 -7.283 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.639 0.717 -8.118 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.746 0.453 -7.554 1.00 0.00 O ATOM 0 H GLU A 24 2.380 0.049 -4.628 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.130 -0.700 -4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.488 1.578 -4.672 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.844 1.104 -6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.923 0.711 -5.174 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.423 2.277 -5.782 1.00 0.00 H new ATOM 322 N LYS A 25 0.702 -1.902 -6.999 1.00 0.00 N ATOM 323 CA LYS A 25 0.301 -2.824 -8.055 1.00 0.00 C ATOM 324 C LYS A 25 0.296 -4.262 -7.547 1.00 0.00 C ATOM 325 O LYS A 25 -0.760 -4.883 -7.422 1.00 0.00 O ATOM 326 CB LYS A 25 1.243 -2.698 -9.254 1.00 0.00 C ATOM 327 CG LYS A 25 0.953 -3.696 -10.362 1.00 0.00 C ATOM 328 CD LYS A 25 2.149 -3.871 -11.283 1.00 0.00 C ATOM 329 CE LYS A 25 1.874 -4.905 -12.364 1.00 0.00 C ATOM 330 NZ LYS A 25 0.859 -4.428 -13.343 1.00 0.00 N ATOM 0 H LYS A 25 1.674 -1.596 -7.053 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.711 -2.564 -8.367 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.171 -1.688 -9.658 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.270 -2.833 -8.914 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.685 -4.658 -9.925 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.093 -3.358 -10.941 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.396 -2.916 -11.746 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.018 -4.176 -10.699 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.801 -5.139 -12.887 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.527 -5.829 -11.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.786 -5.108 -14.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.064 -4.342 -12.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.145 -3.500 -13.715 1.00 0.00 H new ATOM 344 N VAL A 26 1.482 -4.787 -7.255 1.00 0.00 N ATOM 345 CA VAL A 26 1.613 -6.151 -6.759 1.00 0.00 C ATOM 346 C VAL A 26 0.568 -6.450 -5.690 1.00 0.00 C ATOM 347 O VAL A 26 0.026 -7.554 -5.628 1.00 0.00 O ATOM 348 CB VAL A 26 3.016 -6.404 -6.175 1.00 0.00 C ATOM 349 CG1 VAL A 26 3.033 -6.116 -4.682 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.461 -7.831 -6.457 1.00 0.00 C ATOM 0 H VAL A 26 2.366 -4.288 -7.354 1.00 0.00 H new ATOM 0 HA VAL A 26 1.457 -6.813 -7.610 1.00 0.00 H new ATOM 0 HB VAL A 26 3.720 -5.726 -6.659 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.032 -6.300 -4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.761 -5.075 -4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.318 -6.766 -4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.454 -7.992 -6.037 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.757 -8.528 -6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.491 -7.997 -7.534 1.00 0.00 H new ATOM 360 N PHE A 27 0.291 -5.460 -4.849 1.00 0.00 N ATOM 361 CA PHE A 27 -0.690 -5.616 -3.780 1.00 0.00 C ATOM 362 C PHE A 27 -1.999 -6.182 -4.322 1.00 0.00 C ATOM 363 O PHE A 27 -2.571 -7.111 -3.752 1.00 0.00 O ATOM 364 CB PHE A 27 -0.946 -4.273 -3.094 1.00 0.00 C ATOM 365 CG PHE A 27 -2.209 -4.246 -2.282 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.434 -4.014 -2.887 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.172 -4.454 -0.912 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.597 -3.989 -2.142 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.333 -4.431 -0.161 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.547 -4.198 -0.777 1.00 0.00 C ATOM 0 H PHE A 27 0.731 -4.541 -4.886 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.287 -6.317 -3.050 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.102 -4.038 -2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.994 -3.490 -3.851 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.480 -3.851 -3.954 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.225 -4.636 -0.425 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.545 -3.806 -2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.290 -4.595 0.906 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.455 -4.179 -0.193 1.00 0.00 H new ATOM 380 N VAL A 28 -2.470 -5.614 -5.428 1.00 0.00 N ATOM 381 CA VAL A 28 -3.711 -6.060 -6.049 1.00 0.00 C ATOM 382 C VAL A 28 -3.436 -6.840 -7.329 1.00 0.00 C ATOM 383 O VAL A 28 -4.358 -7.189 -8.066 1.00 0.00 O ATOM 384 CB VAL A 28 -4.636 -4.872 -6.372 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.905 -3.841 -7.219 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.896 -5.355 -7.075 1.00 0.00 C ATOM 0 H VAL A 28 -2.010 -4.843 -5.912 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.208 -6.712 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.929 -4.396 -5.436 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.574 -3.009 -7.437 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.035 -3.474 -6.675 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.581 -4.301 -8.153 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.539 -4.503 -7.296 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.625 -5.856 -8.004 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.428 -6.053 -6.429 1.00 0.00 H new ATOM 396 N SER A 29 -2.160 -7.110 -7.589 1.00 0.00 N ATOM 397 CA SER A 29 -1.763 -7.846 -8.783 1.00 0.00 C ATOM 398 C SER A 29 -1.448 -9.300 -8.446 1.00 0.00 C ATOM 399 O SER A 29 -1.924 -10.221 -9.110 1.00 0.00 O ATOM 400 CB SER A 29 -0.545 -7.186 -9.433 1.00 0.00 C ATOM 401 OG SER A 29 -0.555 -7.367 -10.838 1.00 0.00 O ATOM 0 H SER A 29 -1.384 -6.830 -6.989 1.00 0.00 H new ATOM 0 HA SER A 29 -2.596 -7.827 -9.485 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.537 -6.121 -9.201 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.368 -7.610 -9.015 1.00 0.00 H new ATOM 0 HG SER A 29 0.356 -7.549 -11.151 1.00 0.00 H new ATOM 407 N VAL A 30 -0.641 -9.498 -7.408 1.00 0.00 N ATOM 408 CA VAL A 30 -0.262 -10.840 -6.980 1.00 0.00 C ATOM 409 C VAL A 30 -0.943 -11.211 -5.668 1.00 0.00 C ATOM 410 O VAL A 30 -1.464 -12.316 -5.516 1.00 0.00 O ATOM 411 CB VAL A 30 1.263 -10.964 -6.807 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.987 -10.377 -8.009 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.710 -10.283 -5.521 1.00 0.00 C ATOM 0 H VAL A 30 -0.237 -8.747 -6.848 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.588 -11.526 -7.762 1.00 0.00 H new ATOM 0 HB VAL A 30 1.518 -12.022 -6.740 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.064 -10.474 -7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.689 -10.913 -8.910 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.728 -9.323 -8.111 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.790 -10.380 -5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.442 -9.227 -5.556 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.218 -10.754 -4.670 1.00 0.00 H new ATOM 423 N THR A 31 -0.937 -10.279 -4.719 1.00 0.00 N ATOM 424 CA THR A 31 -1.553 -10.508 -3.419 1.00 0.00 C ATOM 425 C THR A 31 -1.574 -9.230 -2.588 1.00 0.00 C ATOM 426 O THR A 31 -0.640 -8.429 -2.638 1.00 0.00 O ATOM 427 CB THR A 31 -0.815 -11.606 -2.632 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.522 -11.904 -1.423 1.00 0.00 O ATOM 429 CG2 THR A 31 0.606 -11.173 -2.301 1.00 0.00 C ATOM 0 H THR A 31 -0.512 -9.358 -4.828 1.00 0.00 H new ATOM 0 HA THR A 31 -2.576 -10.833 -3.608 1.00 0.00 H new ATOM 0 HB THR A 31 -0.770 -12.499 -3.255 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.046 -12.605 -0.930 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.107 -11.965 -1.745 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.151 -10.977 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.579 -10.266 -1.696 1.00 0.00 H new ATOM 437 N LYS A 32 -2.643 -9.045 -1.822 1.00 0.00 N ATOM 438 CA LYS A 32 -2.785 -7.865 -0.977 1.00 0.00 C ATOM 439 C LYS A 32 -1.950 -8.001 0.292 1.00 0.00 C ATOM 440 O LYS A 32 -1.430 -7.014 0.814 1.00 0.00 O ATOM 441 CB LYS A 32 -4.255 -7.647 -0.612 1.00 0.00 C ATOM 442 CG LYS A 32 -5.134 -7.310 -1.804 1.00 0.00 C ATOM 443 CD LYS A 32 -6.592 -7.168 -1.399 1.00 0.00 C ATOM 444 CE LYS A 32 -7.495 -7.012 -2.613 1.00 0.00 C ATOM 445 NZ LYS A 32 -7.803 -8.324 -3.247 1.00 0.00 N ATOM 0 H LYS A 32 -3.425 -9.698 -1.769 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.425 -7.002 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.639 -8.547 -0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.324 -6.841 0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.790 -6.382 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.039 -8.090 -2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.899 -8.043 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.707 -6.303 -0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.424 -6.526 -2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.014 -6.360 -3.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.421 -8.175 -4.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.919 -8.777 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.285 -8.937 -2.559 1.00 0.00 H new ATOM 459 N TYR A 33 -1.825 -9.228 0.784 1.00 0.00 N ATOM 460 CA TYR A 33 -1.053 -9.493 1.992 1.00 0.00 C ATOM 461 C TYR A 33 0.160 -10.365 1.684 1.00 0.00 C ATOM 462 O TYR A 33 0.156 -11.577 1.896 1.00 0.00 O ATOM 463 CB TYR A 33 -1.931 -10.174 3.044 1.00 0.00 C ATOM 464 CG TYR A 33 -3.257 -9.483 3.266 1.00 0.00 C ATOM 465 CD1 TYR A 33 -4.340 -9.729 2.430 1.00 0.00 C ATOM 466 CD2 TYR A 33 -3.428 -8.585 4.312 1.00 0.00 C ATOM 467 CE1 TYR A 33 -5.553 -9.099 2.628 1.00 0.00 C ATOM 468 CE2 TYR A 33 -4.638 -7.951 4.519 1.00 0.00 C ATOM 469 CZ TYR A 33 -5.697 -8.211 3.674 1.00 0.00 C ATOM 470 OH TYR A 33 -6.905 -7.583 3.877 1.00 0.00 O ATOM 0 H TYR A 33 -2.249 -10.056 0.365 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.701 -8.539 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.114 -11.205 2.740 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.388 -10.212 3.988 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.231 -10.425 1.611 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.601 -8.379 4.975 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.384 -9.300 1.968 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.754 -7.256 5.337 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.839 -6.991 4.655 1.00 0.00 H new ATOM 480 N PRO A 34 1.227 -9.732 1.173 1.00 0.00 N ATOM 481 CA PRO A 34 2.469 -10.429 0.825 1.00 0.00 C ATOM 482 C PRO A 34 3.225 -10.915 2.057 1.00 0.00 C ATOM 483 O PRO A 34 2.983 -10.447 3.170 1.00 0.00 O ATOM 484 CB PRO A 34 3.280 -9.362 0.086 1.00 0.00 C ATOM 485 CG PRO A 34 2.761 -8.065 0.606 1.00 0.00 C ATOM 486 CD PRO A 34 1.303 -8.288 0.894 1.00 0.00 C ATOM 0 HA PRO A 34 2.282 -11.326 0.234 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.347 -9.469 0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.145 -9.439 -0.993 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.295 -7.764 1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.897 -7.269 -0.126 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.966 -7.696 1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.679 -8.009 0.045 1.00 0.00 H new ATOM 494 N ASP A 35 4.141 -11.855 1.850 1.00 0.00 N ATOM 495 CA ASP A 35 4.934 -12.403 2.945 1.00 0.00 C ATOM 496 C ASP A 35 6.422 -12.166 2.709 1.00 0.00 C ATOM 497 O ASP A 35 6.835 -11.802 1.608 1.00 0.00 O ATOM 498 CB ASP A 35 4.662 -13.900 3.100 1.00 0.00 C ATOM 499 CG ASP A 35 4.417 -14.585 1.769 1.00 0.00 C ATOM 500 OD1 ASP A 35 3.488 -14.164 1.049 1.00 0.00 O ATOM 501 OD2 ASP A 35 5.153 -15.542 1.449 1.00 0.00 O ATOM 0 H ASP A 35 4.353 -12.253 0.935 1.00 0.00 H new ATOM 0 HA ASP A 35 4.644 -11.892 3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.510 -14.371 3.597 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.795 -14.044 3.744 1.00 0.00 H new ATOM 506 N GLU A 36 7.222 -12.373 3.751 1.00 0.00 N ATOM 507 CA GLU A 36 8.664 -12.179 3.657 1.00 0.00 C ATOM 508 C GLU A 36 9.176 -12.571 2.274 1.00 0.00 C ATOM 509 O GLU A 36 9.996 -11.869 1.680 1.00 0.00 O ATOM 510 CB GLU A 36 9.382 -12.999 4.730 1.00 0.00 C ATOM 511 CG GLU A 36 8.997 -14.469 4.733 1.00 0.00 C ATOM 512 CD GLU A 36 7.574 -14.698 5.205 1.00 0.00 C ATOM 513 OE1 GLU A 36 7.106 -13.930 6.071 1.00 0.00 O ATOM 514 OE2 GLU A 36 6.930 -15.646 4.710 1.00 0.00 O ATOM 0 H GLU A 36 6.896 -12.675 4.669 1.00 0.00 H new ATOM 0 HA GLU A 36 8.874 -11.122 3.817 1.00 0.00 H new ATOM 0 HB2 GLU A 36 10.458 -12.914 4.580 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.162 -12.573 5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.112 -14.873 3.727 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.683 -15.019 5.377 1.00 0.00 H new ATOM 521 N LYS A 37 8.688 -13.698 1.766 1.00 0.00 N ATOM 522 CA LYS A 37 9.095 -14.185 0.453 1.00 0.00 C ATOM 523 C LYS A 37 9.125 -13.048 -0.564 1.00 0.00 C ATOM 524 O LYS A 37 10.176 -12.728 -1.119 1.00 0.00 O ATOM 525 CB LYS A 37 8.142 -15.284 -0.023 1.00 0.00 C ATOM 526 CG LYS A 37 8.553 -16.678 0.419 1.00 0.00 C ATOM 527 CD LYS A 37 7.978 -17.024 1.782 1.00 0.00 C ATOM 528 CE LYS A 37 8.724 -18.183 2.424 1.00 0.00 C ATOM 529 NZ LYS A 37 8.416 -19.478 1.758 1.00 0.00 N ATOM 0 H LYS A 37 8.010 -14.291 2.244 1.00 0.00 H new ATOM 0 HA LYS A 37 10.100 -14.597 0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.141 -15.073 0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.086 -15.259 -1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.214 -17.408 -0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.640 -16.743 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.031 -16.151 2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.924 -17.281 1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.797 -17.996 2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.459 -18.245 3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.944 -20.243 2.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.396 -19.670 1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.692 -19.428 0.757 1.00 0.00 H new ATOM 543 N ARG A 38 7.966 -12.442 -0.801 1.00 0.00 N ATOM 544 CA ARG A 38 7.861 -11.341 -1.751 1.00 0.00 C ATOM 545 C ARG A 38 8.710 -10.155 -1.305 1.00 0.00 C ATOM 546 O ARG A 38 9.363 -9.503 -2.121 1.00 0.00 O ATOM 547 CB ARG A 38 6.401 -10.909 -1.903 1.00 0.00 C ATOM 548 CG ARG A 38 6.081 -10.313 -3.264 1.00 0.00 C ATOM 549 CD ARG A 38 4.613 -10.491 -3.619 1.00 0.00 C ATOM 550 NE ARG A 38 4.355 -11.782 -4.251 1.00 0.00 N ATOM 551 CZ ARG A 38 4.766 -12.096 -5.475 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.452 -11.217 -6.193 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.493 -13.292 -5.982 1.00 0.00 N ATOM 0 H ARG A 38 7.087 -12.695 -0.349 1.00 0.00 H new ATOM 0 HA ARG A 38 8.232 -11.689 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.756 -11.771 -1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.165 -10.177 -1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.331 -9.252 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.701 -10.787 -4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.009 -10.402 -2.716 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.303 -9.690 -4.290 1.00 0.00 H new ATOM 0 HE ARG A 38 3.831 -12.481 -3.724 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.665 -10.298 -5.806 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.766 -11.460 -7.132 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.967 -13.971 -5.432 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.809 -13.532 -6.922 1.00 0.00 H new ATOM 567 N LEU A 39 8.697 -9.881 -0.005 1.00 0.00 N ATOM 568 CA LEU A 39 9.466 -8.772 0.551 1.00 0.00 C ATOM 569 C LEU A 39 10.928 -8.855 0.122 1.00 0.00 C ATOM 570 O LEU A 39 11.554 -7.840 -0.188 1.00 0.00 O ATOM 571 CB LEU A 39 9.370 -8.774 2.077 1.00 0.00 C ATOM 572 CG LEU A 39 8.120 -8.124 2.671 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.135 -6.622 2.433 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.863 -8.747 2.081 1.00 0.00 C ATOM 0 H LEU A 39 8.163 -10.411 0.684 1.00 0.00 H new ATOM 0 HA LEU A 39 9.046 -7.842 0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.418 -9.807 2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.246 -8.263 2.477 1.00 0.00 H new ATOM 0 HG LEU A 39 8.118 -8.301 3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.238 -6.177 2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.017 -6.188 2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.161 -6.424 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.983 -8.272 2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.858 -8.602 1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.847 -9.814 2.304 1.00 0.00 H new ATOM 586 N LYS A 40 11.466 -10.069 0.104 1.00 0.00 N ATOM 587 CA LYS A 40 12.853 -10.286 -0.290 1.00 0.00 C ATOM 588 C LYS A 40 13.190 -9.496 -1.551 1.00 0.00 C ATOM 589 O LYS A 40 14.211 -8.812 -1.612 1.00 0.00 O ATOM 590 CB LYS A 40 13.111 -11.776 -0.524 1.00 0.00 C ATOM 591 CG LYS A 40 13.069 -12.608 0.746 1.00 0.00 C ATOM 592 CD LYS A 40 14.311 -12.395 1.594 1.00 0.00 C ATOM 593 CE LYS A 40 15.535 -13.040 0.961 1.00 0.00 C ATOM 594 NZ LYS A 40 16.724 -12.967 1.854 1.00 0.00 N ATOM 0 H LYS A 40 10.962 -10.919 0.358 1.00 0.00 H new ATOM 0 HA LYS A 40 13.494 -9.936 0.519 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.368 -12.159 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.086 -11.897 -0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.183 -12.346 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.980 -13.663 0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.487 -11.327 1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.151 -12.813 2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.318 -14.083 0.730 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.759 -12.544 0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 17.537 -13.417 1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.947 -11.971 2.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.519 -13.462 2.746 1.00 0.00 H new ATOM 608 N GLY A 41 12.325 -9.595 -2.555 1.00 0.00 N ATOM 609 CA GLY A 41 12.549 -8.884 -3.800 1.00 0.00 C ATOM 610 C GLY A 41 12.486 -7.379 -3.627 1.00 0.00 C ATOM 611 O GLY A 41 13.486 -6.684 -3.808 1.00 0.00 O ATOM 0 H GLY A 41 11.473 -10.155 -2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.524 -9.160 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.803 -9.194 -4.531 1.00 0.00 H new ATOM 615 N LEU A 42 11.308 -6.874 -3.278 1.00 0.00 N ATOM 616 CA LEU A 42 11.117 -5.441 -3.083 1.00 0.00 C ATOM 617 C LEU A 42 12.261 -4.846 -2.267 1.00 0.00 C ATOM 618 O LEU A 42 12.702 -3.726 -2.525 1.00 0.00 O ATOM 619 CB LEU A 42 9.784 -5.175 -2.382 1.00 0.00 C ATOM 620 CG LEU A 42 8.525 -5.451 -3.206 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.284 -5.356 -2.332 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.432 -4.482 -4.376 1.00 0.00 C ATOM 0 H LEU A 42 10.471 -7.436 -3.124 1.00 0.00 H new ATOM 0 HA LEU A 42 11.107 -4.964 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.744 -5.784 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.765 -4.132 -2.065 1.00 0.00 H new ATOM 0 HG LEU A 42 8.587 -6.464 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.398 -5.555 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.348 -6.089 -1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.215 -4.355 -1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.531 -4.692 -4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.392 -3.460 -4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.307 -4.599 -5.016 1.00 0.00 H new ATOM 634 N SER A 43 12.737 -5.604 -1.285 1.00 0.00 N ATOM 635 CA SER A 43 13.829 -5.151 -0.431 1.00 0.00 C ATOM 636 C SER A 43 15.009 -4.668 -1.268 1.00 0.00 C ATOM 637 O SER A 43 15.622 -3.644 -0.967 1.00 0.00 O ATOM 638 CB SER A 43 14.278 -6.279 0.501 1.00 0.00 C ATOM 639 OG SER A 43 15.172 -5.798 1.489 1.00 0.00 O ATOM 0 H SER A 43 12.384 -6.534 -1.061 1.00 0.00 H new ATOM 0 HA SER A 43 13.466 -4.317 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.408 -6.727 0.981 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.761 -7.064 -0.080 1.00 0.00 H new ATOM 0 HG SER A 43 15.306 -4.835 1.368 1.00 0.00 H new ATOM 645 N LYS A 44 15.323 -5.413 -2.323 1.00 0.00 N ATOM 646 CA LYS A 44 16.428 -5.063 -3.207 1.00 0.00 C ATOM 647 C LYS A 44 15.976 -4.077 -4.279 1.00 0.00 C ATOM 648 O LYS A 44 16.633 -3.065 -4.521 1.00 0.00 O ATOM 649 CB LYS A 44 17.001 -6.320 -3.864 1.00 0.00 C ATOM 650 CG LYS A 44 17.955 -7.093 -2.969 1.00 0.00 C ATOM 651 CD LYS A 44 17.227 -7.737 -1.802 1.00 0.00 C ATOM 652 CE LYS A 44 18.097 -8.771 -1.103 1.00 0.00 C ATOM 653 NZ LYS A 44 17.983 -10.112 -1.739 1.00 0.00 N ATOM 0 H LYS A 44 14.827 -6.264 -2.586 1.00 0.00 H new ATOM 0 HA LYS A 44 17.204 -4.589 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.179 -6.974 -4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.523 -6.036 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.460 -7.862 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 44 18.726 -6.421 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 44 16.930 -6.968 -1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.313 -8.211 -2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 44 19.137 -8.446 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 44 17.807 -8.840 -0.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 18.591 -10.788 -1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.995 -10.434 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.284 -10.052 -2.733 1.00 0.00 H new ATOM 667 N GLN A 45 14.849 -4.379 -4.917 1.00 0.00 N ATOM 668 CA GLN A 45 14.310 -3.519 -5.963 1.00 0.00 C ATOM 669 C GLN A 45 14.303 -2.060 -5.518 1.00 0.00 C ATOM 670 O GLN A 45 14.873 -1.194 -6.184 1.00 0.00 O ATOM 671 CB GLN A 45 12.892 -3.958 -6.334 1.00 0.00 C ATOM 672 CG GLN A 45 12.252 -3.101 -7.414 1.00 0.00 C ATOM 673 CD GLN A 45 10.933 -3.666 -7.902 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.327 -4.514 -7.246 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.481 -3.199 -9.060 1.00 0.00 N ATOM 0 H GLN A 45 14.292 -5.212 -4.727 1.00 0.00 H new ATOM 0 HA GLN A 45 14.952 -3.610 -6.839 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.918 -4.994 -6.672 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.267 -3.930 -5.442 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.091 -2.095 -7.026 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.938 -3.012 -8.256 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.016 -2.496 -9.570 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.599 -3.543 -9.439 1.00 0.00 H new ATOM 684 N LEU A 46 13.655 -1.794 -4.390 1.00 0.00 N ATOM 685 CA LEU A 46 13.573 -0.439 -3.856 1.00 0.00 C ATOM 686 C LEU A 46 14.587 -0.233 -2.735 1.00 0.00 C ATOM 687 O LEU A 46 14.435 0.660 -1.902 1.00 0.00 O ATOM 688 CB LEU A 46 12.161 -0.157 -3.339 1.00 0.00 C ATOM 689 CG LEU A 46 11.034 -0.277 -4.366 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.733 -0.675 -3.687 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.863 1.032 -5.124 1.00 0.00 C ATOM 0 H LEU A 46 13.178 -2.499 -3.827 1.00 0.00 H new ATOM 0 HA LEU A 46 13.804 0.257 -4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.952 -0.843 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.142 0.851 -2.924 1.00 0.00 H new ATOM 0 HG LEU A 46 11.300 -1.056 -5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.943 -0.755 -4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.861 -1.636 -3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.461 0.081 -2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.057 0.929 -5.851 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.619 1.830 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.790 1.276 -5.643 1.00 0.00 H new ATOM 703 N ASP A 47 15.623 -1.065 -2.722 1.00 0.00 N ATOM 704 CA ASP A 47 16.665 -0.973 -1.706 1.00 0.00 C ATOM 705 C ASP A 47 16.063 -0.674 -0.337 1.00 0.00 C ATOM 706 O ASP A 47 16.574 0.164 0.407 1.00 0.00 O ATOM 707 CB ASP A 47 17.677 0.111 -2.080 1.00 0.00 C ATOM 708 CG ASP A 47 18.370 -0.173 -3.398 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.380 -0.906 -3.391 1.00 0.00 O ATOM 710 OD2 ASP A 47 17.902 0.339 -4.437 1.00 0.00 O ATOM 0 H ASP A 47 15.763 -1.811 -3.404 1.00 0.00 H new ATOM 0 HA ASP A 47 17.176 -1.934 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.169 1.073 -2.140 1.00 0.00 H new ATOM 0 HB3 ASP A 47 18.424 0.194 -1.291 1.00 0.00 H new ATOM 715 N TRP A 48 14.976 -1.364 -0.011 1.00 0.00 N ATOM 716 CA TRP A 48 14.304 -1.171 1.269 1.00 0.00 C ATOM 717 C TRP A 48 14.522 -2.371 2.184 1.00 0.00 C ATOM 718 O TRP A 48 15.224 -3.317 1.826 1.00 0.00 O ATOM 719 CB TRP A 48 12.807 -0.944 1.053 1.00 0.00 C ATOM 720 CG TRP A 48 12.444 0.500 0.883 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.265 1.507 0.462 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.167 1.098 1.130 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.575 2.695 0.433 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.286 2.471 0.838 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.934 0.607 1.569 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.219 3.355 0.972 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.876 1.486 1.702 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.023 2.847 1.403 1.00 0.00 C ATOM 0 H TRP A 48 14.541 -2.062 -0.615 1.00 0.00 H new ATOM 0 HA TRP A 48 14.732 -0.290 1.747 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.486 -1.498 0.171 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.259 -1.352 1.902 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.304 1.387 0.192 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.960 3.598 0.155 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.810 -0.441 1.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.331 4.405 0.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.919 1.118 2.042 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.176 3.508 1.515 1.00 0.00 H new ATOM 739 N SER A 49 13.916 -2.326 3.367 1.00 0.00 N ATOM 740 CA SER A 49 14.047 -3.409 4.334 1.00 0.00 C ATOM 741 C SER A 49 12.735 -4.173 4.476 1.00 0.00 C ATOM 742 O SER A 49 11.656 -3.580 4.485 1.00 0.00 O ATOM 743 CB SER A 49 14.479 -2.856 5.694 1.00 0.00 C ATOM 744 OG SER A 49 15.138 -3.848 6.462 1.00 0.00 O ATOM 0 H SER A 49 13.330 -1.551 3.678 1.00 0.00 H new ATOM 0 HA SER A 49 14.810 -4.098 3.970 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.142 -2.003 5.549 1.00 0.00 H new ATOM 0 HB3 SER A 49 13.606 -2.492 6.236 1.00 0.00 H new ATOM 0 HG SER A 49 15.405 -3.469 7.325 1.00 0.00 H new ATOM 750 N VAL A 50 12.835 -5.494 4.588 1.00 0.00 N ATOM 751 CA VAL A 50 11.656 -6.341 4.730 1.00 0.00 C ATOM 752 C VAL A 50 10.676 -5.752 5.738 1.00 0.00 C ATOM 753 O VAL A 50 9.465 -5.947 5.628 1.00 0.00 O ATOM 754 CB VAL A 50 12.039 -7.765 5.174 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.861 -7.723 6.453 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.793 -8.618 5.359 1.00 0.00 C ATOM 0 H VAL A 50 13.720 -6.001 4.583 1.00 0.00 H new ATOM 0 HA VAL A 50 11.180 -6.390 3.751 1.00 0.00 H new ATOM 0 HB VAL A 50 12.650 -8.218 4.393 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.122 -8.738 6.751 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.772 -7.150 6.281 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.279 -7.251 7.244 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.082 -9.621 5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.155 -8.169 6.120 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.248 -8.676 4.417 1.00 0.00 H new ATOM 766 N ARG A 51 11.207 -5.032 6.721 1.00 0.00 N ATOM 767 CA ARG A 51 10.378 -4.415 7.750 1.00 0.00 C ATOM 768 C ARG A 51 9.819 -3.079 7.269 1.00 0.00 C ATOM 769 O ARG A 51 8.620 -2.820 7.378 1.00 0.00 O ATOM 770 CB ARG A 51 11.188 -4.210 9.031 1.00 0.00 C ATOM 771 CG ARG A 51 11.254 -5.445 9.914 1.00 0.00 C ATOM 772 CD ARG A 51 10.057 -5.526 10.849 1.00 0.00 C ATOM 773 NE ARG A 51 9.883 -6.868 11.400 1.00 0.00 N ATOM 774 CZ ARG A 51 8.845 -7.226 12.147 1.00 0.00 C ATOM 775 NH1 ARG A 51 7.893 -6.347 12.431 1.00 0.00 N ATOM 776 NH2 ARG A 51 8.756 -8.466 12.611 1.00 0.00 N ATOM 0 H ARG A 51 12.207 -4.862 6.827 1.00 0.00 H new ATOM 0 HA ARG A 51 9.543 -5.084 7.959 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.201 -3.909 8.766 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.750 -3.390 9.600 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.291 -6.338 9.290 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.174 -5.427 10.499 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.184 -4.813 11.664 1.00 0.00 H new ATOM 0 HD3 ARG A 51 9.155 -5.236 10.310 1.00 0.00 H new ATOM 0 HE ARG A 51 10.598 -7.568 11.200 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.957 -5.393 12.075 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.097 -6.625 13.005 1.00 0.00 H new ATOM 0 HH21 ARG A 51 9.485 -9.145 12.394 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.958 -8.740 13.185 1.00 0.00 H new ATOM 790 N LYS A 52 10.696 -2.233 6.738 1.00 0.00 N ATOM 791 CA LYS A 52 10.291 -0.924 6.240 1.00 0.00 C ATOM 792 C LYS A 52 9.141 -1.052 5.246 1.00 0.00 C ATOM 793 O LYS A 52 8.148 -0.329 5.337 1.00 0.00 O ATOM 794 CB LYS A 52 11.477 -0.220 5.576 1.00 0.00 C ATOM 795 CG LYS A 52 11.213 1.240 5.250 1.00 0.00 C ATOM 796 CD LYS A 52 12.468 1.937 4.754 1.00 0.00 C ATOM 797 CE LYS A 52 12.146 3.281 4.120 1.00 0.00 C ATOM 798 NZ LYS A 52 11.648 4.262 5.124 1.00 0.00 N ATOM 0 H LYS A 52 11.692 -2.431 6.642 1.00 0.00 H new ATOM 0 HA LYS A 52 9.951 -0.329 7.088 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.343 -0.286 6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.734 -0.748 4.658 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.434 1.309 4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.839 1.750 6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.158 2.082 5.586 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.974 1.302 4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.039 3.678 3.636 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.395 3.145 3.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.440 5.165 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.782 3.895 5.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.374 4.411 5.853 1.00 0.00 H new ATOM 812 N ILE A 53 9.281 -1.975 4.301 1.00 0.00 N ATOM 813 CA ILE A 53 8.251 -2.198 3.294 1.00 0.00 C ATOM 814 C ILE A 53 6.926 -2.588 3.939 1.00 0.00 C ATOM 815 O ILE A 53 5.895 -1.963 3.688 1.00 0.00 O ATOM 816 CB ILE A 53 8.667 -3.297 2.298 1.00 0.00 C ATOM 817 CG1 ILE A 53 9.977 -2.916 1.603 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.566 -3.527 1.273 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.738 -4.104 1.057 1.00 0.00 C ATOM 0 H ILE A 53 10.097 -2.580 4.211 1.00 0.00 H new ATOM 0 HA ILE A 53 8.127 -1.258 2.756 1.00 0.00 H new ATOM 0 HB ILE A 53 8.825 -4.225 2.848 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.759 -2.228 0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.612 -2.381 2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.875 -4.306 0.576 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.653 -3.836 1.782 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.380 -2.603 0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.655 -3.760 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.987 -4.783 1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.121 -4.627 0.326 1.00 0.00 H new ATOM 831 N GLN A 54 6.961 -3.624 4.771 1.00 0.00 N ATOM 832 CA GLN A 54 5.762 -4.096 5.454 1.00 0.00 C ATOM 833 C GLN A 54 4.872 -2.927 5.863 1.00 0.00 C ATOM 834 O GLN A 54 3.655 -2.966 5.677 1.00 0.00 O ATOM 835 CB GLN A 54 6.142 -4.919 6.686 1.00 0.00 C ATOM 836 CG GLN A 54 6.499 -6.362 6.368 1.00 0.00 C ATOM 837 CD GLN A 54 5.296 -7.283 6.408 1.00 0.00 C ATOM 838 OE1 GLN A 54 4.236 -6.917 6.915 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.455 -8.488 5.872 1.00 0.00 N ATOM 0 H GLN A 54 7.806 -4.152 4.988 1.00 0.00 H new ATOM 0 HA GLN A 54 5.205 -4.727 4.762 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.989 -4.445 7.182 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.311 -4.906 7.392 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.956 -6.410 5.379 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.245 -6.713 7.081 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.352 -8.750 5.462 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.680 -9.152 5.870 1.00 0.00 H new ATOM 848 N CYS A 55 5.486 -1.889 6.419 1.00 0.00 N ATOM 849 CA CYS A 55 4.749 -0.708 6.856 1.00 0.00 C ATOM 850 C CYS A 55 3.972 -0.093 5.697 1.00 0.00 C ATOM 851 O CYS A 55 2.805 0.271 5.843 1.00 0.00 O ATOM 852 CB CYS A 55 5.707 0.326 7.450 1.00 0.00 C ATOM 853 SG CYS A 55 4.886 1.657 8.357 1.00 0.00 S ATOM 0 H CYS A 55 6.492 -1.841 6.578 1.00 0.00 H new ATOM 0 HA CYS A 55 4.038 -1.016 7.623 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.402 -0.181 8.120 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.300 0.761 6.645 1.00 0.00 H new ATOM 0 HG CYS A 55 5.778 2.479 8.823 1.00 0.00 H new ATOM 859 N TRP A 56 4.627 0.021 4.547 1.00 0.00 N ATOM 860 CA TRP A 56 3.998 0.595 3.363 1.00 0.00 C ATOM 861 C TRP A 56 2.731 -0.169 2.996 1.00 0.00 C ATOM 862 O TRP A 56 1.649 0.411 2.903 1.00 0.00 O ATOM 863 CB TRP A 56 4.974 0.583 2.185 1.00 0.00 C ATOM 864 CG TRP A 56 4.479 1.349 0.996 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.831 2.618 0.634 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.541 0.895 0.014 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.168 2.981 -0.514 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.371 1.941 -0.914 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.830 -0.293 -0.172 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.519 1.832 -2.010 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.984 -0.400 -1.260 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.835 0.657 -2.168 1.00 0.00 C ATOM 0 H TRP A 56 5.593 -0.276 4.409 1.00 0.00 H new ATOM 0 HA TRP A 56 3.726 1.626 3.590 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.927 1.003 2.508 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.164 -0.449 1.890 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.528 3.244 1.171 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.255 3.879 -0.991 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.939 -1.113 0.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.402 2.646 -2.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.429 -1.314 -1.413 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.167 0.542 -3.009 1.00 0.00 H new ATOM 883 N PHE A 57 2.871 -1.475 2.789 1.00 0.00 N ATOM 884 CA PHE A 57 1.736 -2.318 2.431 1.00 0.00 C ATOM 885 C PHE A 57 0.570 -2.095 3.389 1.00 0.00 C ATOM 886 O PHE A 57 -0.575 -1.937 2.964 1.00 0.00 O ATOM 887 CB PHE A 57 2.146 -3.792 2.443 1.00 0.00 C ATOM 888 CG PHE A 57 2.661 -4.282 1.120 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.785 -4.719 0.139 1.00 0.00 C ATOM 890 CD2 PHE A 57 4.021 -4.304 0.856 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.257 -5.171 -1.079 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.499 -4.755 -0.361 1.00 0.00 C ATOM 893 CZ PHE A 57 3.615 -5.187 -1.330 1.00 0.00 C ATOM 0 H PHE A 57 3.759 -1.972 2.863 1.00 0.00 H new ATOM 0 HA PHE A 57 1.415 -2.045 1.426 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.915 -3.941 3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.288 -4.397 2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.722 -4.706 0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.716 -3.965 1.610 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.564 -5.512 -1.834 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.562 -4.769 -0.553 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.985 -5.537 -2.282 1.00 0.00 H new ATOM 903 N ARG A 58 0.869 -2.085 4.684 1.00 0.00 N ATOM 904 CA ARG A 58 -0.155 -1.884 5.703 1.00 0.00 C ATOM 905 C ARG A 58 -0.850 -0.538 5.517 1.00 0.00 C ATOM 906 O ARG A 58 -2.062 -0.423 5.700 1.00 0.00 O ATOM 907 CB ARG A 58 0.464 -1.962 7.100 1.00 0.00 C ATOM 908 CG ARG A 58 -0.420 -1.380 8.190 1.00 0.00 C ATOM 909 CD ARG A 58 0.214 -1.536 9.564 1.00 0.00 C ATOM 910 NE ARG A 58 0.236 -2.929 10.001 1.00 0.00 N ATOM 911 CZ ARG A 58 1.209 -3.780 9.697 1.00 0.00 C ATOM 912 NH1 ARG A 58 2.235 -3.382 8.957 1.00 0.00 N ATOM 913 NH2 ARG A 58 1.158 -5.032 10.133 1.00 0.00 N ATOM 0 H ARG A 58 1.811 -2.214 5.052 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.898 -2.675 5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.678 -3.004 7.336 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.417 -1.433 7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.600 -0.324 7.989 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.390 -1.877 8.177 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.232 -1.147 9.540 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.338 -0.937 10.288 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.539 -3.267 10.571 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.278 -2.420 8.620 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.981 -4.038 8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.371 -5.342 10.703 1.00 0.00 H new ATOM 0 HH22 ARG A 58 1.906 -5.685 9.899 1.00 0.00 H new ATOM 927 N HIS A 59 -0.073 0.477 5.153 1.00 0.00 N ATOM 928 CA HIS A 59 -0.614 1.816 4.942 1.00 0.00 C ATOM 929 C HIS A 59 -1.546 1.841 3.735 1.00 0.00 C ATOM 930 O HIS A 59 -2.624 2.434 3.783 1.00 0.00 O ATOM 931 CB HIS A 59 0.520 2.822 4.746 1.00 0.00 C ATOM 932 CG HIS A 59 0.077 4.250 4.837 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.352 5.056 5.921 1.00 0.00 N ATOM 934 CD2 HIS A 59 -0.626 5.015 3.969 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.163 6.255 5.717 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.761 6.257 4.539 1.00 0.00 N ATOM 0 H HIS A 59 0.932 0.399 4.998 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.187 2.093 5.827 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.289 2.640 5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.979 2.654 3.772 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.009 4.706 3.008 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -0.105 7.092 6.398 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.244 7.052 4.121 1.00 0.00 H new