USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=9 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= -9.47! C(o=-9.5!,f=-10!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180: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+ -125:sc= 0 (180deg=-0.137) USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= -0.0257 (180deg=-0.246) USER MOD Single : A 43 SER OG : rot 23:sc= 1.16 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0193 K(o=-0.019,f=-1.1) 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= -0.0136 K(o=-0.014,f=-0.65) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc=-0.00581 X(o=-0.0058,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.248 8.414 -0.724 1.00 0.00 N ATOM 204 CA VAL A 17 2.833 7.921 0.516 1.00 0.00 C ATOM 205 C VAL A 17 4.342 7.753 0.383 1.00 0.00 C ATOM 206 O VAL A 17 5.107 8.243 1.213 1.00 0.00 O ATOM 207 CB VAL A 17 2.212 6.575 0.933 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.702 6.701 1.066 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.579 5.487 -0.065 1.00 0.00 C ATOM 0 HA VAL A 17 2.620 8.664 1.284 1.00 0.00 H new ATOM 0 HB VAL A 17 2.616 6.295 1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.281 5.740 1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.465 7.449 1.823 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.277 7.005 0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.132 4.543 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.206 5.758 -1.053 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.663 5.380 -0.104 1.00 0.00 H new ATOM 219 N GLU A 18 4.764 7.056 -0.668 1.00 0.00 N ATOM 220 CA GLU A 18 6.183 6.823 -0.910 1.00 0.00 C ATOM 221 C GLU A 18 6.425 6.390 -2.353 1.00 0.00 C ATOM 222 O GLU A 18 5.516 5.951 -3.057 1.00 0.00 O ATOM 223 CB GLU A 18 6.719 5.759 0.051 1.00 0.00 C ATOM 224 CG GLU A 18 7.256 6.329 1.352 1.00 0.00 C ATOM 225 CD GLU A 18 8.122 7.556 1.139 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.565 8.672 1.080 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.356 7.400 1.030 1.00 0.00 O ATOM 0 H GLU A 18 4.144 6.643 -1.365 1.00 0.00 H new ATOM 0 HA GLU A 18 6.714 7.759 -0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.922 5.050 0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.512 5.200 -0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.421 6.587 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.837 5.564 1.867 1.00 0.00 H new ATOM 234 N PRO A 19 7.682 6.516 -2.805 1.00 0.00 N ATOM 235 CA PRO A 19 8.074 6.144 -4.167 1.00 0.00 C ATOM 236 C PRO A 19 8.043 4.635 -4.388 1.00 0.00 C ATOM 237 O PRO A 19 8.401 4.147 -5.459 1.00 0.00 O ATOM 238 CB PRO A 19 9.507 6.671 -4.281 1.00 0.00 C ATOM 239 CG PRO A 19 10.008 6.709 -2.879 1.00 0.00 C ATOM 240 CD PRO A 19 8.816 7.033 -2.021 1.00 0.00 C ATOM 0 HA PRO A 19 7.393 6.555 -4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.120 6.019 -4.903 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.530 7.661 -4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.445 5.752 -2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.788 7.462 -2.764 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.881 6.553 -1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.727 8.105 -1.844 1.00 0.00 H new ATOM 248 N ASN A 20 7.612 3.902 -3.366 1.00 0.00 N ATOM 249 CA ASN A 20 7.533 2.448 -3.449 1.00 0.00 C ATOM 250 C ASN A 20 6.229 2.009 -4.108 1.00 0.00 C ATOM 251 O ASN A 20 5.759 0.892 -3.894 1.00 0.00 O ATOM 252 CB ASN A 20 7.646 1.830 -2.054 1.00 0.00 C ATOM 253 CG ASN A 20 9.085 1.566 -1.653 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.402 0.515 -1.095 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.962 2.522 -1.935 1.00 0.00 N ATOM 0 H ASN A 20 7.312 4.291 -2.472 1.00 0.00 H new ATOM 0 HA ASN A 20 8.364 2.099 -4.063 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.185 2.497 -1.326 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.087 0.895 -2.028 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.944 2.402 -1.688 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.653 3.377 -2.399 1.00 0.00 H new ATOM 262 N ASP A 21 5.650 2.897 -4.909 1.00 0.00 N ATOM 263 CA ASP A 21 4.401 2.602 -5.601 1.00 0.00 C ATOM 264 C ASP A 21 4.418 1.188 -6.174 1.00 0.00 C ATOM 265 O ASP A 21 3.398 0.499 -6.187 1.00 0.00 O ATOM 266 CB ASP A 21 4.160 3.617 -6.719 1.00 0.00 C ATOM 267 CG ASP A 21 3.068 3.178 -7.674 1.00 0.00 C ATOM 268 OD1 ASP A 21 1.878 3.358 -7.339 1.00 0.00 O ATOM 269 OD2 ASP A 21 3.402 2.655 -8.758 1.00 0.00 O ATOM 0 H ASP A 21 6.026 3.827 -5.095 1.00 0.00 H new ATOM 0 HA ASP A 21 3.588 2.671 -4.878 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.891 4.578 -6.281 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.086 3.768 -7.275 1.00 0.00 H new ATOM 274 N THR A 22 5.584 0.762 -6.650 1.00 0.00 N ATOM 275 CA THR A 22 5.734 -0.568 -7.227 1.00 0.00 C ATOM 276 C THR A 22 4.916 -1.597 -6.456 1.00 0.00 C ATOM 277 O THR A 22 4.501 -2.617 -7.009 1.00 0.00 O ATOM 278 CB THR A 22 7.209 -1.010 -7.244 1.00 0.00 C ATOM 279 OG1 THR A 22 7.935 -0.255 -8.222 1.00 0.00 O ATOM 280 CG2 THR A 22 7.326 -2.494 -7.553 1.00 0.00 C ATOM 0 H THR A 22 6.438 1.319 -6.647 1.00 0.00 H new ATOM 0 HA THR A 22 5.368 -0.511 -8.252 1.00 0.00 H new ATOM 0 HB THR A 22 7.632 -0.827 -6.256 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.872 -0.540 -8.226 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.377 -2.783 -7.560 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.797 -3.067 -6.791 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.888 -2.698 -8.530 1.00 0.00 H new ATOM 288 N LEU A 23 4.685 -1.325 -5.177 1.00 0.00 N ATOM 289 CA LEU A 23 3.915 -2.228 -4.329 1.00 0.00 C ATOM 290 C LEU A 23 2.424 -2.122 -4.634 1.00 0.00 C ATOM 291 O LEU A 23 1.749 -3.132 -4.834 1.00 0.00 O ATOM 292 CB LEU A 23 4.168 -1.914 -2.853 1.00 0.00 C ATOM 293 CG LEU A 23 5.456 -2.484 -2.257 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.628 -2.253 -3.199 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.734 -1.863 -0.896 1.00 0.00 C ATOM 0 H LEU A 23 5.020 -0.486 -4.704 1.00 0.00 H new ATOM 0 HA LEU A 23 4.239 -3.247 -4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.182 -0.831 -2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.325 -2.290 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 23 5.328 -3.558 -2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.536 -2.665 -2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.432 -2.745 -4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.758 -1.183 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.654 -2.280 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.841 -0.784 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.906 -2.080 -0.221 1.00 0.00 H new ATOM 307 N GLU A 24 1.918 -0.894 -4.670 1.00 0.00 N ATOM 308 CA GLU A 24 0.507 -0.657 -4.953 1.00 0.00 C ATOM 309 C GLU A 24 -0.014 -1.650 -5.988 1.00 0.00 C ATOM 310 O GLU A 24 -1.171 -2.069 -5.936 1.00 0.00 O ATOM 311 CB GLU A 24 0.297 0.774 -5.452 1.00 0.00 C ATOM 312 CG GLU A 24 -1.111 1.041 -5.958 1.00 0.00 C ATOM 313 CD GLU A 24 -2.168 0.797 -4.898 1.00 0.00 C ATOM 314 OE1 GLU A 24 -2.196 -0.316 -4.333 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.967 1.720 -4.634 1.00 0.00 O ATOM 0 H GLU A 24 2.464 -0.048 -4.507 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.051 -0.796 -4.027 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.521 1.469 -4.643 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.007 0.978 -6.253 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.179 2.073 -6.303 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.311 0.403 -6.819 1.00 0.00 H new ATOM 322 N LYS A 25 0.847 -2.023 -6.928 1.00 0.00 N ATOM 323 CA LYS A 25 0.477 -2.966 -7.976 1.00 0.00 C ATOM 324 C LYS A 25 0.383 -4.385 -7.422 1.00 0.00 C ATOM 325 O LYS A 25 -0.702 -4.961 -7.345 1.00 0.00 O ATOM 326 CB LYS A 25 1.495 -2.919 -9.117 1.00 0.00 C ATOM 327 CG LYS A 25 1.324 -1.722 -10.036 1.00 0.00 C ATOM 328 CD LYS A 25 2.632 -1.347 -10.712 1.00 0.00 C ATOM 329 CE LYS A 25 2.835 -2.125 -12.003 1.00 0.00 C ATOM 330 NZ LYS A 25 2.175 -1.459 -13.161 1.00 0.00 N ATOM 0 H LYS A 25 1.808 -1.686 -6.985 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.502 -2.678 -8.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.500 -2.902 -8.695 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.411 -3.833 -9.705 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.574 -1.948 -10.794 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.953 -0.872 -9.463 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.639 -0.278 -10.925 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.463 -1.542 -10.034 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.902 -2.227 -12.202 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.435 -3.132 -11.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.336 -2.020 -14.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.153 -1.385 -12.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.574 -0.507 -13.288 1.00 0.00 H new ATOM 344 N VAL A 26 1.527 -4.941 -7.036 1.00 0.00 N ATOM 345 CA VAL A 26 1.573 -6.291 -6.487 1.00 0.00 C ATOM 346 C VAL A 26 0.456 -6.511 -5.473 1.00 0.00 C ATOM 347 O VAL A 26 -0.127 -7.593 -5.400 1.00 0.00 O ATOM 348 CB VAL A 26 2.928 -6.576 -5.811 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.865 -6.242 -4.328 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.334 -8.027 -6.023 1.00 0.00 C ATOM 0 H VAL A 26 2.434 -4.478 -7.093 1.00 0.00 H new ATOM 0 HA VAL A 26 1.441 -6.977 -7.323 1.00 0.00 H new ATOM 0 HB VAL A 26 3.685 -5.940 -6.270 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.831 -6.450 -3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.622 -5.187 -4.203 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.097 -6.850 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.293 -8.211 -5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.578 -8.683 -5.591 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.422 -8.228 -7.091 1.00 0.00 H new ATOM 360 N PHE A 27 0.161 -5.476 -4.693 1.00 0.00 N ATOM 361 CA PHE A 27 -0.887 -5.556 -3.682 1.00 0.00 C ATOM 362 C PHE A 27 -2.187 -6.077 -4.286 1.00 0.00 C ATOM 363 O PHE A 27 -2.839 -6.957 -3.722 1.00 0.00 O ATOM 364 CB PHE A 27 -1.120 -4.182 -3.049 1.00 0.00 C ATOM 365 CG PHE A 27 -2.405 -4.088 -2.277 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.615 -3.942 -2.936 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.403 -4.145 -0.893 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.799 -3.855 -2.228 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.583 -4.059 -0.179 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.783 -3.914 -0.848 1.00 0.00 C ATOM 0 H PHE A 27 0.632 -4.573 -4.742 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.561 -6.253 -2.911 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.288 -3.952 -2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.120 -3.425 -3.833 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.633 -3.896 -4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.467 -4.258 -0.365 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.736 -3.741 -2.753 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.567 -4.105 0.900 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.707 -3.847 -0.293 1.00 0.00 H new ATOM 380 N VAL A 28 -2.560 -5.528 -5.438 1.00 0.00 N ATOM 381 CA VAL A 28 -3.782 -5.936 -6.120 1.00 0.00 C ATOM 382 C VAL A 28 -3.468 -6.774 -7.355 1.00 0.00 C ATOM 383 O VAL A 28 -4.360 -7.111 -8.133 1.00 0.00 O ATOM 384 CB VAL A 28 -4.624 -4.718 -6.541 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.801 -3.770 -7.400 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.877 -5.166 -7.278 1.00 0.00 C ATOM 0 H VAL A 28 -2.033 -4.799 -5.918 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.354 -6.536 -5.412 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.930 -4.182 -5.642 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.413 -2.915 -7.688 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.937 -3.423 -6.833 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.462 -4.291 -8.295 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.460 -4.292 -7.568 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.594 -5.726 -8.169 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.476 -5.801 -6.625 1.00 0.00 H new ATOM 396 N SER A 29 -2.193 -7.108 -7.528 1.00 0.00 N ATOM 397 CA SER A 29 -1.759 -7.904 -8.670 1.00 0.00 C ATOM 398 C SER A 29 -1.520 -9.354 -8.262 1.00 0.00 C ATOM 399 O SER A 29 -1.995 -10.282 -8.917 1.00 0.00 O ATOM 400 CB SER A 29 -0.483 -7.315 -9.274 1.00 0.00 C ATOM 401 OG SER A 29 -0.413 -7.571 -10.666 1.00 0.00 O ATOM 0 H SER A 29 -1.442 -6.840 -6.892 1.00 0.00 H new ATOM 0 HA SER A 29 -2.551 -7.881 -9.419 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.456 -6.240 -9.097 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.389 -7.742 -8.778 1.00 0.00 H new ATOM 0 HG SER A 29 0.411 -7.183 -11.029 1.00 0.00 H new ATOM 407 N VAL A 30 -0.780 -9.542 -7.174 1.00 0.00 N ATOM 408 CA VAL A 30 -0.478 -10.879 -6.677 1.00 0.00 C ATOM 409 C VAL A 30 -1.230 -11.166 -5.382 1.00 0.00 C ATOM 410 O VAL A 30 -1.811 -12.239 -5.213 1.00 0.00 O ATOM 411 CB VAL A 30 1.032 -11.058 -6.431 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.832 -10.517 -7.606 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.445 -10.377 -5.135 1.00 0.00 C ATOM 0 H VAL A 30 -0.379 -8.785 -6.620 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.800 -11.583 -7.445 1.00 0.00 H new ATOM 0 HB VAL A 30 1.244 -12.123 -6.338 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.896 -10.652 -7.414 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.555 -11.055 -8.513 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.618 -9.456 -7.734 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.515 -10.514 -4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.220 -9.312 -5.196 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.896 -10.817 -4.302 1.00 0.00 H new ATOM 423 N THR A 31 -1.216 -10.201 -4.469 1.00 0.00 N ATOM 424 CA THR A 31 -1.896 -10.349 -3.188 1.00 0.00 C ATOM 425 C THR A 31 -1.826 -9.061 -2.376 1.00 0.00 C ATOM 426 O THR A 31 -0.817 -8.357 -2.395 1.00 0.00 O ATOM 427 CB THR A 31 -1.290 -11.498 -2.361 1.00 0.00 C ATOM 428 OG1 THR A 31 -2.052 -11.696 -1.165 1.00 0.00 O ATOM 429 CG2 THR A 31 0.158 -11.201 -2.001 1.00 0.00 C ATOM 0 H THR A 31 -0.741 -9.307 -4.593 1.00 0.00 H new ATOM 0 HA THR A 31 -2.938 -10.580 -3.408 1.00 0.00 H new ATOM 0 HB THR A 31 -1.319 -12.405 -2.965 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.661 -12.429 -0.646 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.564 -12.027 -1.417 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.742 -11.080 -2.913 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.206 -10.284 -1.414 1.00 0.00 H new ATOM 437 N LYS A 32 -2.905 -8.759 -1.661 1.00 0.00 N ATOM 438 CA LYS A 32 -2.967 -7.556 -0.840 1.00 0.00 C ATOM 439 C LYS A 32 -2.080 -7.694 0.394 1.00 0.00 C ATOM 440 O LYS A 32 -1.617 -6.699 0.952 1.00 0.00 O ATOM 441 CB LYS A 32 -4.410 -7.278 -0.415 1.00 0.00 C ATOM 442 CG LYS A 32 -5.077 -8.452 0.280 1.00 0.00 C ATOM 443 CD LYS A 32 -6.118 -7.987 1.285 1.00 0.00 C ATOM 444 CE LYS A 32 -7.369 -7.468 0.593 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.566 -7.555 1.474 1.00 0.00 N ATOM 0 H LYS A 32 -3.749 -9.332 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.603 -6.719 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.424 -6.416 0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.994 -7.009 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.549 -9.095 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.322 -9.052 0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.382 -8.813 1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.695 -7.202 1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.214 -6.432 0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.545 -8.042 -0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.398 -7.192 0.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.729 -8.547 1.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.408 -6.987 2.331 1.00 0.00 H new ATOM 459 N TYR A 33 -1.848 -8.933 0.814 1.00 0.00 N ATOM 460 CA TYR A 33 -1.018 -9.200 1.983 1.00 0.00 C ATOM 461 C TYR A 33 0.054 -10.239 1.663 1.00 0.00 C ATOM 462 O TYR A 33 -0.087 -11.425 1.961 1.00 0.00 O ATOM 463 CB TYR A 33 -1.882 -9.684 3.148 1.00 0.00 C ATOM 464 CG TYR A 33 -2.390 -8.566 4.030 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.118 -7.511 3.497 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.142 -8.567 5.398 1.00 0.00 C ATOM 467 CE1 TYR A 33 -3.584 -6.487 4.299 1.00 0.00 C ATOM 468 CE2 TYR A 33 -2.605 -7.548 6.208 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.325 -6.510 5.654 1.00 0.00 C ATOM 470 OH TYR A 33 -3.789 -5.493 6.456 1.00 0.00 O ATOM 0 H TYR A 33 -2.223 -9.768 0.363 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.525 -8.271 2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.733 -10.239 2.752 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.302 -10.380 3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.324 -7.490 2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.578 -9.378 5.835 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.148 -5.673 3.868 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.404 -7.564 7.269 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.522 -5.661 7.384 1.00 0.00 H new ATOM 480 N PRO A 34 1.152 -9.783 1.043 1.00 0.00 N ATOM 481 CA PRO A 34 2.270 -10.654 0.670 1.00 0.00 C ATOM 482 C PRO A 34 3.045 -11.155 1.885 1.00 0.00 C ATOM 483 O PRO A 34 2.747 -10.782 3.020 1.00 0.00 O ATOM 484 CB PRO A 34 3.154 -9.749 -0.191 1.00 0.00 C ATOM 485 CG PRO A 34 2.838 -8.366 0.265 1.00 0.00 C ATOM 486 CD PRO A 34 1.387 -8.381 0.658 1.00 0.00 C ATOM 0 HA PRO A 34 1.931 -11.554 0.157 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.210 -9.980 -0.053 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.936 -9.876 -1.251 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.468 -8.079 1.107 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.020 -7.642 -0.529 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.187 -7.699 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.744 -8.078 -0.168 1.00 0.00 H new ATOM 494 N ASP A 35 4.039 -12.000 1.639 1.00 0.00 N ATOM 495 CA ASP A 35 4.858 -12.551 2.713 1.00 0.00 C ATOM 496 C ASP A 35 6.337 -12.273 2.465 1.00 0.00 C ATOM 497 O ASP A 35 6.733 -11.912 1.358 1.00 0.00 O ATOM 498 CB ASP A 35 4.624 -14.057 2.841 1.00 0.00 C ATOM 499 CG ASP A 35 3.268 -14.384 3.435 1.00 0.00 C ATOM 500 OD1 ASP A 35 3.123 -14.286 4.671 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.351 -14.738 2.663 1.00 0.00 O ATOM 0 H ASP A 35 4.298 -12.319 0.705 1.00 0.00 H new ATOM 0 HA ASP A 35 4.566 -12.066 3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.708 -14.520 1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.405 -14.491 3.465 1.00 0.00 H new ATOM 506 N GLU A 36 7.148 -12.443 3.505 1.00 0.00 N ATOM 507 CA GLU A 36 8.584 -12.209 3.400 1.00 0.00 C ATOM 508 C GLU A 36 9.103 -12.621 2.025 1.00 0.00 C ATOM 509 O GLU A 36 9.757 -11.839 1.335 1.00 0.00 O ATOM 510 CB GLU A 36 9.330 -12.978 4.491 1.00 0.00 C ATOM 511 CG GLU A 36 10.842 -12.870 4.387 1.00 0.00 C ATOM 512 CD GLU A 36 11.557 -14.044 5.026 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.785 -15.053 4.326 1.00 0.00 O ATOM 514 OE2 GLU A 36 11.888 -13.955 6.227 1.00 0.00 O ATOM 0 H GLU A 36 6.835 -12.742 4.429 1.00 0.00 H new ATOM 0 HA GLU A 36 8.763 -11.142 3.532 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.014 -12.607 5.466 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.045 -14.029 4.442 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.126 -12.805 3.337 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.170 -11.946 4.864 1.00 0.00 H new ATOM 521 N LYS A 37 8.808 -13.856 1.634 1.00 0.00 N ATOM 522 CA LYS A 37 9.243 -14.375 0.343 1.00 0.00 C ATOM 523 C LYS A 37 9.251 -13.273 -0.711 1.00 0.00 C ATOM 524 O LYS A 37 10.211 -13.134 -1.470 1.00 0.00 O ATOM 525 CB LYS A 37 8.329 -15.518 -0.105 1.00 0.00 C ATOM 526 CG LYS A 37 6.855 -15.152 -0.108 1.00 0.00 C ATOM 527 CD LYS A 37 5.977 -16.372 0.118 1.00 0.00 C ATOM 528 CE LYS A 37 5.708 -17.113 -1.183 1.00 0.00 C ATOM 529 NZ LYS A 37 6.780 -18.099 -1.491 1.00 0.00 N ATOM 0 H LYS A 37 8.269 -14.517 2.194 1.00 0.00 H new ATOM 0 HA LYS A 37 10.259 -14.754 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.619 -15.832 -1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.481 -16.373 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.661 -14.414 0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.596 -14.688 -1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.461 -17.044 0.827 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.032 -16.064 0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.749 -17.628 -1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.629 -16.396 -2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.163 -17.910 -2.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.541 -18.016 -0.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.386 -19.061 -1.462 1.00 0.00 H new ATOM 543 N ARG A 38 8.177 -12.492 -0.752 1.00 0.00 N ATOM 544 CA ARG A 38 8.061 -11.402 -1.714 1.00 0.00 C ATOM 545 C ARG A 38 8.935 -10.220 -1.304 1.00 0.00 C ATOM 546 O ARG A 38 9.671 -9.666 -2.121 1.00 0.00 O ATOM 547 CB ARG A 38 6.603 -10.954 -1.836 1.00 0.00 C ATOM 548 CG ARG A 38 6.260 -10.362 -3.193 1.00 0.00 C ATOM 549 CD ARG A 38 4.802 -10.605 -3.553 1.00 0.00 C ATOM 550 NE ARG A 38 4.616 -11.872 -4.256 1.00 0.00 N ATOM 551 CZ ARG A 38 5.002 -12.081 -5.509 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.594 -11.112 -6.195 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.798 -13.262 -6.080 1.00 0.00 N ATOM 0 H ARG A 38 7.375 -12.593 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 38 8.404 -11.767 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.952 -11.808 -1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.393 -10.215 -1.063 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.461 -9.291 -3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.903 -10.801 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.199 -10.602 -2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.442 -9.788 -4.177 1.00 0.00 H new ATOM 0 HE ARG A 38 4.165 -12.638 -3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.754 -10.203 -5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.889 -11.276 -7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.344 -14.010 -5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.095 -13.421 -7.043 1.00 0.00 H new ATOM 567 N LEU A 39 8.848 -9.839 -0.034 1.00 0.00 N ATOM 568 CA LEU A 39 9.631 -8.723 0.485 1.00 0.00 C ATOM 569 C LEU A 39 11.108 -8.887 0.141 1.00 0.00 C ATOM 570 O LEU A 39 11.821 -7.905 -0.066 1.00 0.00 O ATOM 571 CB LEU A 39 9.458 -8.614 2.001 1.00 0.00 C ATOM 572 CG LEU A 39 8.154 -7.978 2.483 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.037 -6.549 1.975 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.958 -8.805 2.034 1.00 0.00 C ATOM 0 H LEU A 39 8.243 -10.286 0.655 1.00 0.00 H new ATOM 0 HA LEU A 39 9.267 -7.808 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.531 -9.614 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.291 -8.036 2.401 1.00 0.00 H new ATOM 0 HG LEU A 39 8.165 -7.955 3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.103 -6.113 2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.876 -5.961 2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.049 -6.548 0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.039 -8.337 2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.942 -8.861 0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.035 -9.810 2.448 1.00 0.00 H new ATOM 586 N LYS A 40 11.561 -10.134 0.079 1.00 0.00 N ATOM 587 CA LYS A 40 12.952 -10.429 -0.244 1.00 0.00 C ATOM 588 C LYS A 40 13.394 -9.669 -1.490 1.00 0.00 C ATOM 589 O LYS A 40 14.465 -9.063 -1.513 1.00 0.00 O ATOM 590 CB LYS A 40 13.140 -11.932 -0.457 1.00 0.00 C ATOM 591 CG LYS A 40 13.402 -12.700 0.827 1.00 0.00 C ATOM 592 CD LYS A 40 14.846 -12.557 1.278 1.00 0.00 C ATOM 593 CE LYS A 40 15.778 -13.431 0.452 1.00 0.00 C ATOM 594 NZ LYS A 40 15.583 -14.878 0.742 1.00 0.00 N ATOM 0 H LYS A 40 10.984 -10.958 0.248 1.00 0.00 H new ATOM 0 HA LYS A 40 13.570 -10.107 0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.249 -12.337 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.972 -12.092 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.737 -12.337 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.170 -13.754 0.675 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.153 -11.515 1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.928 -12.829 2.330 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.604 -13.246 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.812 -13.155 0.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.403 -15.415 0.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.487 -15.017 1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.722 -15.215 0.265 1.00 0.00 H new ATOM 608 N GLY A 41 12.561 -9.703 -2.526 1.00 0.00 N ATOM 609 CA GLY A 41 12.883 -9.013 -3.761 1.00 0.00 C ATOM 610 C GLY A 41 12.846 -7.505 -3.609 1.00 0.00 C ATOM 611 O GLY A 41 13.876 -6.837 -3.717 1.00 0.00 O ATOM 0 H GLY A 41 11.668 -10.197 -2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.875 -9.317 -4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.179 -9.314 -4.536 1.00 0.00 H new ATOM 615 N LEU A 42 11.658 -6.966 -3.359 1.00 0.00 N ATOM 616 CA LEU A 42 11.490 -5.526 -3.194 1.00 0.00 C ATOM 617 C LEU A 42 12.625 -4.938 -2.362 1.00 0.00 C ATOM 618 O LEU A 42 13.157 -3.875 -2.682 1.00 0.00 O ATOM 619 CB LEU A 42 10.146 -5.223 -2.530 1.00 0.00 C ATOM 620 CG LEU A 42 8.900 -5.590 -3.337 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.662 -5.553 -2.455 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.739 -4.654 -4.526 1.00 0.00 C ATOM 0 H LEU A 42 10.797 -7.504 -3.266 1.00 0.00 H new ATOM 0 HA LEU A 42 11.512 -5.066 -4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.106 -5.752 -1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.107 -4.157 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 42 9.021 -6.605 -3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.786 -5.817 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.776 -6.265 -1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.536 -4.550 -2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.847 -4.930 -5.088 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.641 -3.628 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.614 -4.732 -5.172 1.00 0.00 H new ATOM 634 N SER A 43 12.993 -5.638 -1.293 1.00 0.00 N ATOM 635 CA SER A 43 14.064 -5.184 -0.414 1.00 0.00 C ATOM 636 C SER A 43 15.204 -4.569 -1.220 1.00 0.00 C ATOM 637 O SER A 43 15.738 -3.519 -0.861 1.00 0.00 O ATOM 638 CB SER A 43 14.590 -6.349 0.427 1.00 0.00 C ATOM 639 OG SER A 43 15.566 -5.908 1.355 1.00 0.00 O ATOM 0 H SER A 43 12.565 -6.521 -1.015 1.00 0.00 H new ATOM 0 HA SER A 43 13.658 -4.420 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.764 -6.819 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 43 15.021 -7.108 -0.226 1.00 0.00 H new ATOM 0 HG SER A 43 15.449 -4.949 1.521 1.00 0.00 H new ATOM 645 N LYS A 44 15.573 -5.230 -2.312 1.00 0.00 N ATOM 646 CA LYS A 44 16.648 -4.750 -3.171 1.00 0.00 C ATOM 647 C LYS A 44 16.110 -3.804 -4.240 1.00 0.00 C ATOM 648 O LYS A 44 16.666 -2.731 -4.468 1.00 0.00 O ATOM 649 CB LYS A 44 17.365 -5.929 -3.833 1.00 0.00 C ATOM 650 CG LYS A 44 18.684 -5.551 -4.484 1.00 0.00 C ATOM 651 CD LYS A 44 19.572 -6.767 -4.691 1.00 0.00 C ATOM 652 CE LYS A 44 21.038 -6.374 -4.802 1.00 0.00 C ATOM 653 NZ LYS A 44 21.324 -5.654 -6.074 1.00 0.00 N ATOM 0 H LYS A 44 15.142 -6.101 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 44 17.358 -4.203 -2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.547 -6.700 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.709 -6.365 -4.587 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.493 -5.071 -5.444 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.203 -4.822 -3.861 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.442 -7.460 -3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.266 -7.293 -5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.309 -5.741 -3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 44 21.659 -7.268 -4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 22.333 -5.403 -6.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 21.089 -6.267 -6.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.750 -4.788 -6.119 1.00 0.00 H new ATOM 667 N GLN A 45 15.023 -4.210 -4.890 1.00 0.00 N ATOM 668 CA GLN A 45 14.410 -3.397 -5.933 1.00 0.00 C ATOM 669 C GLN A 45 14.302 -1.940 -5.496 1.00 0.00 C ATOM 670 O GLN A 45 14.804 -1.039 -6.169 1.00 0.00 O ATOM 671 CB GLN A 45 13.024 -3.941 -6.284 1.00 0.00 C ATOM 672 CG GLN A 45 12.490 -3.434 -7.614 1.00 0.00 C ATOM 673 CD GLN A 45 11.423 -4.339 -8.198 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.944 -5.260 -7.536 1.00 0.00 O ATOM 675 NE2 GLN A 45 11.044 -4.080 -9.444 1.00 0.00 N ATOM 0 H GLN A 45 14.550 -5.096 -4.712 1.00 0.00 H new ATOM 0 HA GLN A 45 15.046 -3.445 -6.817 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.066 -5.030 -6.310 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.325 -3.668 -5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.078 -2.434 -7.478 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.314 -3.346 -8.322 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.468 -3.306 -9.956 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.329 -4.655 -9.889 1.00 0.00 H new ATOM 684 N LEU A 46 13.644 -1.715 -4.364 1.00 0.00 N ATOM 685 CA LEU A 46 13.469 -0.366 -3.836 1.00 0.00 C ATOM 686 C LEU A 46 14.472 -0.083 -2.722 1.00 0.00 C ATOM 687 O LEU A 46 14.260 0.800 -1.891 1.00 0.00 O ATOM 688 CB LEU A 46 12.043 -0.183 -3.311 1.00 0.00 C ATOM 689 CG LEU A 46 10.924 -0.355 -4.338 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.633 -0.778 -3.655 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.717 0.933 -5.122 1.00 0.00 C ATOM 0 H LEU A 46 13.223 -2.449 -3.794 1.00 0.00 H new ATOM 0 HA LEU A 46 13.645 0.340 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.880 -0.896 -2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.962 0.814 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 46 11.216 -1.139 -5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.848 -0.896 -4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.788 -1.726 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.337 -0.016 -2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.917 0.792 -5.848 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.448 1.737 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.638 1.194 -5.643 1.00 0.00 H new ATOM 703 N ASP A 47 15.566 -0.837 -2.713 1.00 0.00 N ATOM 704 CA ASP A 47 16.605 -0.665 -1.704 1.00 0.00 C ATOM 705 C ASP A 47 15.992 -0.435 -0.327 1.00 0.00 C ATOM 706 O ASP A 47 16.494 0.366 0.461 1.00 0.00 O ATOM 707 CB ASP A 47 17.516 0.507 -2.073 1.00 0.00 C ATOM 708 CG ASP A 47 18.622 0.103 -3.027 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.355 -0.858 -2.712 1.00 0.00 O ATOM 710 OD2 ASP A 47 18.756 0.747 -4.089 1.00 0.00 O ATOM 0 H ASP A 47 15.756 -1.573 -3.393 1.00 0.00 H new ATOM 0 HA ASP A 47 17.198 -1.579 -1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 47 16.919 1.298 -2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.956 0.921 -1.166 1.00 0.00 H new ATOM 715 N TRP A 48 14.903 -1.141 -0.044 1.00 0.00 N ATOM 716 CA TRP A 48 14.220 -1.013 1.238 1.00 0.00 C ATOM 717 C TRP A 48 14.442 -2.251 2.099 1.00 0.00 C ATOM 718 O TRP A 48 15.145 -3.179 1.699 1.00 0.00 O ATOM 719 CB TRP A 48 12.723 -0.789 1.022 1.00 0.00 C ATOM 720 CG TRP A 48 12.350 0.657 0.899 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.167 1.685 0.523 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.066 1.236 1.156 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.468 2.868 0.530 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.176 2.619 0.914 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.833 0.720 1.564 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.101 3.490 1.069 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.767 1.586 1.718 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.906 2.958 1.470 1.00 0.00 C ATOM 0 H TRP A 48 14.474 -1.808 -0.685 1.00 0.00 H new ATOM 0 HA TRP A 48 14.637 -0.151 1.759 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.411 -1.315 0.120 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.173 -1.229 1.854 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.209 1.583 0.259 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.849 3.783 0.289 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.715 -0.336 1.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.207 4.548 0.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.810 1.198 2.035 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.053 3.608 1.598 1.00 0.00 H new ATOM 739 N SER A 49 13.839 -2.259 3.284 1.00 0.00 N ATOM 740 CA SER A 49 13.975 -3.382 4.204 1.00 0.00 C ATOM 741 C SER A 49 12.652 -4.129 4.348 1.00 0.00 C ATOM 742 O SER A 49 11.585 -3.518 4.413 1.00 0.00 O ATOM 743 CB SER A 49 14.450 -2.894 5.573 1.00 0.00 C ATOM 744 OG SER A 49 15.752 -2.339 5.494 1.00 0.00 O ATOM 0 H SER A 49 13.251 -1.500 3.629 1.00 0.00 H new ATOM 0 HA SER A 49 14.717 -4.067 3.794 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.756 -2.147 5.957 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.448 -3.724 6.279 1.00 0.00 H new ATOM 0 HG SER A 49 16.032 -2.033 6.382 1.00 0.00 H new ATOM 750 N VAL A 50 12.731 -5.455 4.397 1.00 0.00 N ATOM 751 CA VAL A 50 11.541 -6.286 4.535 1.00 0.00 C ATOM 752 C VAL A 50 10.538 -5.656 5.494 1.00 0.00 C ATOM 753 O VAL A 50 9.336 -5.636 5.228 1.00 0.00 O ATOM 754 CB VAL A 50 11.898 -7.698 5.037 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.604 -7.624 6.383 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.649 -8.562 5.128 1.00 0.00 C ATOM 0 H VAL A 50 13.606 -5.976 4.343 1.00 0.00 H new ATOM 0 HA VAL A 50 11.092 -6.363 3.545 1.00 0.00 H new ATOM 0 HB VAL A 50 12.579 -8.158 4.321 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.848 -8.631 6.722 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.521 -7.043 6.282 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.950 -7.145 7.111 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.919 -9.556 5.484 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.942 -8.108 5.822 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.189 -8.642 4.143 1.00 0.00 H new ATOM 766 N ARG A 51 11.039 -5.141 6.612 1.00 0.00 N ATOM 767 CA ARG A 51 10.187 -4.510 7.612 1.00 0.00 C ATOM 768 C ARG A 51 9.659 -3.170 7.109 1.00 0.00 C ATOM 769 O ARG A 51 8.449 -2.949 7.050 1.00 0.00 O ATOM 770 CB ARG A 51 10.959 -4.309 8.918 1.00 0.00 C ATOM 771 CG ARG A 51 10.082 -4.358 10.158 1.00 0.00 C ATOM 772 CD ARG A 51 10.744 -3.661 11.336 1.00 0.00 C ATOM 773 NE ARG A 51 10.409 -2.241 11.392 1.00 0.00 N ATOM 774 CZ ARG A 51 10.950 -1.391 12.257 1.00 0.00 C ATOM 775 NH1 ARG A 51 11.848 -1.816 13.135 1.00 0.00 N ATOM 776 NH2 ARG A 51 10.593 -0.113 12.245 1.00 0.00 N ATOM 0 H ARG A 51 12.031 -5.149 6.848 1.00 0.00 H new ATOM 0 HA ARG A 51 9.339 -5.169 7.798 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.728 -5.077 8.997 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.471 -3.347 8.883 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.123 -3.885 9.946 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.875 -5.396 10.418 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.434 -4.143 12.263 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.826 -3.775 11.263 1.00 0.00 H new ATOM 0 HE ARG A 51 9.721 -1.882 10.730 1.00 0.00 H new ATOM 0 HH11 ARG A 51 12.125 -2.798 13.147 1.00 0.00 H new ATOM 0 HH12 ARG A 51 12.262 -1.161 13.798 1.00 0.00 H new ATOM 0 HH21 ARG A 51 9.902 0.217 11.571 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.009 0.539 12.910 1.00 0.00 H new ATOM 790 N LYS A 52 10.575 -2.277 6.748 1.00 0.00 N ATOM 791 CA LYS A 52 10.203 -0.958 6.250 1.00 0.00 C ATOM 792 C LYS A 52 9.091 -1.063 5.211 1.00 0.00 C ATOM 793 O LYS A 52 8.104 -0.328 5.269 1.00 0.00 O ATOM 794 CB LYS A 52 11.421 -0.259 5.640 1.00 0.00 C ATOM 795 CG LYS A 52 11.230 1.235 5.446 1.00 0.00 C ATOM 796 CD LYS A 52 12.427 1.865 4.753 1.00 0.00 C ATOM 797 CE LYS A 52 12.103 3.259 4.238 1.00 0.00 C ATOM 798 NZ LYS A 52 12.329 4.300 5.279 1.00 0.00 N ATOM 0 H LYS A 52 11.580 -2.443 6.791 1.00 0.00 H new ATOM 0 HA LYS A 52 9.836 -0.369 7.091 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.285 -0.426 6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.647 -0.716 4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.331 1.414 4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.076 1.712 6.414 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.265 1.918 5.448 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.742 1.233 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.720 3.477 3.366 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.064 3.293 3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.097 5.236 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.722 4.107 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.326 4.285 5.574 1.00 0.00 H new ATOM 812 N ILE A 53 9.257 -1.980 4.264 1.00 0.00 N ATOM 813 CA ILE A 53 8.265 -2.181 3.214 1.00 0.00 C ATOM 814 C ILE A 53 6.910 -2.555 3.804 1.00 0.00 C ATOM 815 O ILE A 53 5.911 -1.877 3.565 1.00 0.00 O ATOM 816 CB ILE A 53 8.705 -3.280 2.229 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.055 -2.924 1.603 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.650 -3.476 1.150 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.724 -4.089 0.907 1.00 0.00 C ATOM 0 H ILE A 53 10.068 -2.595 4.202 1.00 0.00 H new ATOM 0 HA ILE A 53 8.176 -1.237 2.677 1.00 0.00 H new ATOM 0 HB ILE A 53 8.816 -4.216 2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.912 -2.116 0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.719 -2.546 2.381 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.975 -4.256 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.707 -3.769 1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.511 -2.543 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.676 -3.764 0.487 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.899 -4.890 1.625 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.080 -4.453 0.107 1.00 0.00 H new ATOM 831 N GLN A 54 6.884 -3.637 4.575 1.00 0.00 N ATOM 832 CA GLN A 54 5.650 -4.099 5.200 1.00 0.00 C ATOM 833 C GLN A 54 4.765 -2.922 5.596 1.00 0.00 C ATOM 834 O GLN A 54 3.602 -2.847 5.200 1.00 0.00 O ATOM 835 CB GLN A 54 5.965 -4.952 6.430 1.00 0.00 C ATOM 836 CG GLN A 54 6.233 -6.413 6.105 1.00 0.00 C ATOM 837 CD GLN A 54 5.848 -7.343 7.239 1.00 0.00 C ATOM 838 OE1 GLN A 54 5.756 -6.928 8.394 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.621 -8.610 6.914 1.00 0.00 N ATOM 0 H GLN A 54 7.702 -4.210 4.782 1.00 0.00 H new ATOM 0 HA GLN A 54 5.110 -4.706 4.473 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.835 -4.536 6.937 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.130 -4.891 7.128 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.678 -6.690 5.209 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.291 -6.542 5.877 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.709 -8.911 5.943 1.00 0.00 H new ATOM 0 HE22 GLN A 54 5.359 -9.282 7.635 1.00 0.00 H new ATOM 848 N CYS A 55 5.324 -2.006 6.379 1.00 0.00 N ATOM 849 CA CYS A 55 4.585 -0.832 6.830 1.00 0.00 C ATOM 850 C CYS A 55 3.847 -0.175 5.669 1.00 0.00 C ATOM 851 O CYS A 55 2.671 0.171 5.784 1.00 0.00 O ATOM 852 CB CYS A 55 5.535 0.175 7.482 1.00 0.00 C ATOM 853 SG CYS A 55 4.718 1.354 8.582 1.00 0.00 S ATOM 0 H CYS A 55 6.286 -2.053 6.715 1.00 0.00 H new ATOM 0 HA CYS A 55 3.850 -1.157 7.566 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.292 -0.369 8.047 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.057 0.726 6.699 1.00 0.00 H new ATOM 0 HG CYS A 55 5.603 2.162 9.086 1.00 0.00 H new ATOM 859 N TRP A 56 4.545 -0.005 4.552 1.00 0.00 N ATOM 860 CA TRP A 56 3.955 0.613 3.369 1.00 0.00 C ATOM 861 C TRP A 56 2.683 -0.116 2.951 1.00 0.00 C ATOM 862 O TRP A 56 1.657 0.510 2.685 1.00 0.00 O ATOM 863 CB TRP A 56 4.959 0.614 2.215 1.00 0.00 C ATOM 864 CG TRP A 56 4.477 1.362 1.009 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.856 2.614 0.616 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.526 0.906 0.041 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.198 2.964 -0.538 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.376 1.933 -0.911 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.788 -0.270 -0.115 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.518 1.817 -2.002 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.936 -0.383 -1.197 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.807 0.655 -2.129 1.00 0.00 C ATOM 0 H TRP A 56 5.519 -0.286 4.440 1.00 0.00 H new ATOM 0 HA TRP A 56 3.696 1.642 3.618 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.895 1.056 2.557 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.177 -0.416 1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.568 3.237 1.136 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.304 3.848 -1.036 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.882 -1.076 0.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.418 2.616 -2.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.360 -1.287 -1.326 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.133 0.536 -2.964 1.00 0.00 H new ATOM 883 N PHE A 57 2.756 -1.442 2.896 1.00 0.00 N ATOM 884 CA PHE A 57 1.610 -2.256 2.510 1.00 0.00 C ATOM 885 C PHE A 57 0.421 -1.991 3.429 1.00 0.00 C ATOM 886 O PHE A 57 -0.675 -1.672 2.967 1.00 0.00 O ATOM 887 CB PHE A 57 1.976 -3.741 2.546 1.00 0.00 C ATOM 888 CG PHE A 57 2.558 -4.246 1.257 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.732 -4.636 0.215 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.930 -4.331 1.087 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.265 -5.102 -0.972 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.469 -4.796 -0.098 1.00 0.00 C ATOM 893 CZ PHE A 57 3.635 -5.181 -1.129 1.00 0.00 C ATOM 0 H PHE A 57 3.598 -1.976 3.114 1.00 0.00 H new ATOM 0 HA PHE A 57 1.329 -1.983 1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.692 -3.911 3.350 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.085 -4.321 2.785 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.660 -4.575 0.332 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.587 -4.030 1.890 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.611 -5.404 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.541 -4.858 -0.217 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.053 -5.543 -2.057 1.00 0.00 H new ATOM 903 N ARG A 58 0.646 -2.126 4.732 1.00 0.00 N ATOM 904 CA ARG A 58 -0.406 -1.904 5.716 1.00 0.00 C ATOM 905 C ARG A 58 -1.057 -0.538 5.518 1.00 0.00 C ATOM 906 O ARG A 58 -2.277 -0.399 5.612 1.00 0.00 O ATOM 907 CB ARG A 58 0.161 -2.010 7.133 1.00 0.00 C ATOM 908 CG ARG A 58 -0.773 -1.470 8.204 1.00 0.00 C ATOM 909 CD ARG A 58 -0.558 -2.173 9.535 1.00 0.00 C ATOM 910 NE ARG A 58 -0.883 -1.311 10.668 1.00 0.00 N ATOM 911 CZ ARG A 58 -1.080 -1.762 11.902 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.985 -3.059 12.161 1.00 0.00 N ATOM 913 NH2 ARG A 58 -1.372 -0.915 12.881 1.00 0.00 N ATOM 0 H ARG A 58 1.548 -2.388 5.130 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.166 -2.673 5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.383 -3.055 7.349 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.105 -1.468 7.179 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.609 -0.399 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.807 -1.599 7.886 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.174 -3.071 9.574 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.480 -2.496 9.611 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.963 -0.308 10.503 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.760 -3.714 11.412 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.137 -3.402 13.109 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.445 0.084 12.686 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.523 -1.263 13.828 1.00 0.00 H new ATOM 927 N HIS A 59 -0.234 0.469 5.242 1.00 0.00 N ATOM 928 CA HIS A 59 -0.728 1.825 5.030 1.00 0.00 C ATOM 929 C HIS A 59 -1.546 1.910 3.745 1.00 0.00 C ATOM 930 O HIS A 59 -2.565 2.599 3.691 1.00 0.00 O ATOM 931 CB HIS A 59 0.437 2.813 4.974 1.00 0.00 C ATOM 932 CG HIS A 59 0.071 4.197 5.414 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.999 5.115 5.860 1.00 0.00 N ATOM 934 CD2 HIS A 59 -1.130 4.819 5.473 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.384 6.240 6.177 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.908 6.087 5.951 1.00 0.00 N ATOM 0 H HIS A 59 0.778 0.371 5.160 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.374 2.085 5.869 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.247 2.443 5.603 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.819 2.854 3.954 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.085 4.397 5.196 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.857 7.133 6.557 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.625 6.796 6.106 1.00 0.00 H new