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= -16.4! C(o=-16!,f=-16!) 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=0.000251 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+ -175:sc= 0 (180deg=-0.0101) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 34:sc= 1.18 USER MOD Single : A 44 LYS NZ :NH3+ -163:sc=-0.00686 (180deg=-0.168) USER MOD Single : A 45 GLN : amide:sc= -0.787 K(o=-0.79,f=-1.6!) 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= -0.513 K(o=-0.51,f=-3.3!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.458 K(o=-0.46,f=0.056) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.469 8.604 -0.373 1.00 0.00 N ATOM 204 CA VAL A 17 3.053 8.033 0.835 1.00 0.00 C ATOM 205 C VAL A 17 4.552 7.808 0.667 1.00 0.00 C ATOM 206 O VAL A 17 5.350 8.236 1.500 1.00 0.00 O ATOM 207 CB VAL A 17 2.383 6.696 1.204 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.904 6.903 1.496 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.578 5.677 0.092 1.00 0.00 C ATOM 0 HA VAL A 17 2.884 8.750 1.638 1.00 0.00 H new ATOM 0 HB VAL A 17 2.857 6.309 2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.447 5.948 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.791 7.597 2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.413 7.313 0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.098 4.739 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.132 6.054 -0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.643 5.507 -0.063 1.00 0.00 H new ATOM 219 N GLU A 18 4.926 7.134 -0.416 1.00 0.00 N ATOM 220 CA GLU A 18 6.330 6.852 -0.692 1.00 0.00 C ATOM 221 C GLU A 18 6.525 6.434 -2.146 1.00 0.00 C ATOM 222 O GLU A 18 5.584 6.041 -2.837 1.00 0.00 O ATOM 223 CB GLU A 18 6.845 5.753 0.240 1.00 0.00 C ATOM 224 CG GLU A 18 7.433 6.282 1.537 1.00 0.00 C ATOM 225 CD GLU A 18 8.347 7.472 1.322 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.842 8.614 1.321 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.566 7.262 1.153 1.00 0.00 O ATOM 0 H GLU A 18 4.277 6.773 -1.116 1.00 0.00 H new ATOM 0 HA GLU A 18 6.899 7.765 -0.515 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.026 5.072 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.604 5.171 -0.283 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.623 6.568 2.208 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.990 5.485 2.030 1.00 0.00 H new ATOM 234 N PRO A 19 7.775 6.520 -2.624 1.00 0.00 N ATOM 235 CA PRO A 19 8.124 6.155 -4.000 1.00 0.00 C ATOM 236 C PRO A 19 8.030 4.652 -4.243 1.00 0.00 C ATOM 237 O PRO A 19 8.347 4.169 -5.329 1.00 0.00 O ATOM 238 CB PRO A 19 9.573 6.629 -4.136 1.00 0.00 C ATOM 239 CG PRO A 19 10.105 6.625 -2.745 1.00 0.00 C ATOM 240 CD PRO A 19 8.945 6.979 -1.857 1.00 0.00 C ATOM 0 HA PRO A 19 7.445 6.603 -4.725 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.148 5.965 -4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.624 7.625 -4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.511 5.647 -2.485 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.915 7.346 -2.635 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.012 6.480 -0.890 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.902 8.050 -1.661 1.00 0.00 H new ATOM 248 N ASN A 20 7.591 3.919 -3.225 1.00 0.00 N ATOM 249 CA ASN A 20 7.455 2.471 -3.329 1.00 0.00 C ATOM 250 C ASN A 20 6.123 2.094 -3.969 1.00 0.00 C ATOM 251 O ASN A 20 5.615 0.991 -3.766 1.00 0.00 O ATOM 252 CB ASN A 20 7.570 1.827 -1.945 1.00 0.00 C ATOM 253 CG ASN A 20 9.009 1.574 -1.543 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.353 0.487 -1.076 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.859 2.579 -1.721 1.00 0.00 N ATOM 0 H ASN A 20 7.324 4.304 -2.319 1.00 0.00 H new ATOM 0 HA ASN A 20 8.260 2.100 -3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.098 2.474 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.023 0.884 -1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.841 2.468 -1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.530 3.462 -2.111 1.00 0.00 H new ATOM 262 N ASP A 21 5.563 3.017 -4.743 1.00 0.00 N ATOM 263 CA ASP A 21 4.290 2.781 -5.415 1.00 0.00 C ATOM 264 C ASP A 21 4.259 1.394 -6.048 1.00 0.00 C ATOM 265 O ASP A 21 3.237 0.707 -6.016 1.00 0.00 O ATOM 266 CB ASP A 21 4.049 3.849 -6.484 1.00 0.00 C ATOM 267 CG ASP A 21 2.889 3.501 -7.397 1.00 0.00 C ATOM 268 OD1 ASP A 21 2.968 2.463 -8.086 1.00 0.00 O ATOM 269 OD2 ASP A 21 1.904 4.268 -7.423 1.00 0.00 O ATOM 0 H ASP A 21 5.970 3.935 -4.921 1.00 0.00 H new ATOM 0 HA ASP A 21 3.497 2.838 -4.670 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.853 4.806 -6.000 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.953 3.973 -7.080 1.00 0.00 H new ATOM 274 N THR A 22 5.385 0.986 -6.626 1.00 0.00 N ATOM 275 CA THR A 22 5.486 -0.318 -7.268 1.00 0.00 C ATOM 276 C THR A 22 4.658 -1.362 -6.528 1.00 0.00 C ATOM 277 O THR A 22 4.066 -2.250 -7.142 1.00 0.00 O ATOM 278 CB THR A 22 6.949 -0.797 -7.341 1.00 0.00 C ATOM 279 OG1 THR A 22 7.662 -0.043 -8.328 1.00 0.00 O ATOM 280 CG2 THR A 22 7.017 -2.278 -7.680 1.00 0.00 C ATOM 0 H THR A 22 6.240 1.541 -6.662 1.00 0.00 H new ATOM 0 HA THR A 22 5.098 -0.202 -8.280 1.00 0.00 H new ATOM 0 HB THR A 22 7.408 -0.643 -6.365 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.591 -0.352 -8.367 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.059 -2.593 -7.726 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.498 -2.851 -6.912 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.542 -2.452 -8.646 1.00 0.00 H new ATOM 288 N LEU A 23 4.620 -1.249 -5.204 1.00 0.00 N ATOM 289 CA LEU A 23 3.863 -2.184 -4.379 1.00 0.00 C ATOM 290 C LEU A 23 2.367 -2.063 -4.652 1.00 0.00 C ATOM 291 O LEU A 23 1.678 -3.066 -4.836 1.00 0.00 O ATOM 292 CB LEU A 23 4.145 -1.930 -2.897 1.00 0.00 C ATOM 293 CG LEU A 23 5.450 -2.512 -2.352 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.605 -2.202 -3.292 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.734 -1.971 -0.958 1.00 0.00 C ATOM 0 H LEU A 23 5.104 -0.520 -4.680 1.00 0.00 H new ATOM 0 HA LEU A 23 4.179 -3.195 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.153 -0.853 -2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.318 -2.338 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 23 5.343 -3.595 -2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.526 -2.624 -2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.405 -2.638 -4.271 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.714 -1.122 -3.391 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.666 -2.396 -0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.821 -0.885 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.918 -2.244 -0.289 1.00 0.00 H new ATOM 307 N GLU A 24 1.873 -0.830 -4.678 1.00 0.00 N ATOM 308 CA GLU A 24 0.459 -0.579 -4.930 1.00 0.00 C ATOM 309 C GLU A 24 -0.088 -1.549 -5.973 1.00 0.00 C ATOM 310 O GLU A 24 -1.237 -1.985 -5.891 1.00 0.00 O ATOM 311 CB GLU A 24 0.250 0.862 -5.399 1.00 0.00 C ATOM 312 CG GLU A 24 -1.182 1.168 -5.807 1.00 0.00 C ATOM 313 CD GLU A 24 -1.496 0.713 -7.219 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.786 1.143 -8.153 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.451 -0.072 -7.390 1.00 0.00 O ATOM 0 H GLU A 24 2.431 0.011 -4.528 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.083 -0.732 -3.997 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.544 1.542 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.910 1.059 -6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.866 0.681 -5.112 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.357 2.241 -5.728 1.00 0.00 H new ATOM 322 N LYS A 25 0.743 -1.884 -6.954 1.00 0.00 N ATOM 323 CA LYS A 25 0.345 -2.803 -8.014 1.00 0.00 C ATOM 324 C LYS A 25 0.306 -4.239 -7.502 1.00 0.00 C ATOM 325 O LYS A 25 -0.762 -4.841 -7.394 1.00 0.00 O ATOM 326 CB LYS A 25 1.310 -2.698 -9.197 1.00 0.00 C ATOM 327 CG LYS A 25 0.908 -3.550 -10.388 1.00 0.00 C ATOM 328 CD LYS A 25 1.646 -3.131 -11.649 1.00 0.00 C ATOM 329 CE LYS A 25 1.046 -3.779 -12.887 1.00 0.00 C ATOM 330 NZ LYS A 25 2.014 -3.816 -14.018 1.00 0.00 N ATOM 0 H LYS A 25 1.697 -1.533 -7.037 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.656 -2.526 -8.344 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.374 -1.656 -9.511 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.307 -2.994 -8.869 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.118 -4.598 -10.174 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.167 -3.467 -10.550 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.609 -2.046 -11.750 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.697 -3.407 -11.566 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.728 -4.794 -12.648 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.155 -3.229 -13.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.567 -4.265 -14.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.298 -2.846 -14.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.853 -4.363 -13.739 1.00 0.00 H new ATOM 344 N VAL A 26 1.477 -4.783 -7.187 1.00 0.00 N ATOM 345 CA VAL A 26 1.576 -6.147 -6.684 1.00 0.00 C ATOM 346 C VAL A 26 0.503 -6.427 -5.639 1.00 0.00 C ATOM 347 O VAL A 26 -0.057 -7.522 -5.586 1.00 0.00 O ATOM 348 CB VAL A 26 2.961 -6.419 -6.067 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.949 -6.124 -4.575 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.389 -7.855 -6.331 1.00 0.00 C ATOM 0 H VAL A 26 2.371 -4.299 -7.272 1.00 0.00 H new ATOM 0 HA VAL A 26 1.430 -6.810 -7.537 1.00 0.00 H new ATOM 0 HB VAL A 26 3.686 -5.755 -6.538 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.936 -6.322 -4.157 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.690 -5.078 -4.413 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.213 -6.760 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.370 -8.030 -5.888 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.664 -8.538 -5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.440 -8.028 -7.406 1.00 0.00 H new ATOM 360 N PHE A 27 0.220 -5.429 -4.808 1.00 0.00 N ATOM 361 CA PHE A 27 -0.787 -5.567 -3.762 1.00 0.00 C ATOM 362 C PHE A 27 -2.093 -6.112 -4.333 1.00 0.00 C ATOM 363 O PHE A 27 -2.692 -7.031 -3.776 1.00 0.00 O ATOM 364 CB PHE A 27 -1.037 -4.219 -3.083 1.00 0.00 C ATOM 365 CG PHE A 27 -2.273 -4.196 -2.231 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.531 -4.185 -2.813 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.178 -4.187 -0.849 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.670 -4.164 -2.031 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.314 -4.165 -0.062 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.562 -4.155 -0.654 1.00 0.00 C ATOM 0 H PHE A 27 0.674 -4.516 -4.839 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.411 -6.274 -3.022 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.175 -3.967 -2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.118 -3.446 -3.847 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.622 -4.193 -3.889 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.205 -4.197 -0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.645 -4.155 -2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.226 -4.156 1.014 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.451 -4.140 -0.042 1.00 0.00 H new ATOM 380 N VAL A 28 -2.529 -5.536 -5.449 1.00 0.00 N ATOM 381 CA VAL A 28 -3.764 -5.962 -6.097 1.00 0.00 C ATOM 382 C VAL A 28 -3.473 -6.745 -7.373 1.00 0.00 C ATOM 383 O VAL A 28 -4.385 -7.080 -8.129 1.00 0.00 O ATOM 384 CB VAL A 28 -4.663 -4.759 -6.439 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.899 -3.741 -7.272 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.917 -5.221 -7.166 1.00 0.00 C ATOM 0 H VAL A 28 -2.045 -4.773 -5.923 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.287 -6.606 -5.390 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.966 -4.278 -5.509 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.550 -2.898 -7.504 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.034 -3.387 -6.711 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.565 -4.207 -8.199 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.541 -4.358 -7.400 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.636 -5.727 -8.090 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.474 -5.909 -6.530 1.00 0.00 H new ATOM 396 N SER A 29 -2.196 -7.032 -7.606 1.00 0.00 N ATOM 397 CA SER A 29 -1.784 -7.772 -8.793 1.00 0.00 C ATOM 398 C SER A 29 -1.494 -9.230 -8.450 1.00 0.00 C ATOM 399 O SER A 29 -1.969 -10.145 -9.123 1.00 0.00 O ATOM 400 CB SER A 29 -0.545 -7.127 -9.417 1.00 0.00 C ATOM 401 OG SER A 29 -0.527 -7.314 -10.822 1.00 0.00 O ATOM 0 H SER A 29 -1.430 -6.763 -6.989 1.00 0.00 H new ATOM 0 HA SER A 29 -2.602 -7.742 -9.513 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.531 -6.061 -9.188 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.354 -7.559 -8.978 1.00 0.00 H new ATOM 0 HG SER A 29 0.273 -6.892 -11.198 1.00 0.00 H new ATOM 407 N VAL A 30 -0.710 -9.439 -7.397 1.00 0.00 N ATOM 408 CA VAL A 30 -0.356 -10.785 -6.962 1.00 0.00 C ATOM 409 C VAL A 30 -1.068 -11.149 -5.664 1.00 0.00 C ATOM 410 O VAL A 30 -1.585 -12.256 -5.515 1.00 0.00 O ATOM 411 CB VAL A 30 1.164 -10.928 -6.759 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.919 -10.346 -7.944 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.593 -10.258 -5.462 1.00 0.00 C ATOM 0 H VAL A 30 -0.308 -8.693 -6.829 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.675 -11.466 -7.751 1.00 0.00 H new ATOM 0 HB VAL A 30 1.406 -11.989 -6.691 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.991 -10.456 -7.782 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.633 -10.875 -8.853 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.675 -9.289 -8.047 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.670 -10.369 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.339 -9.199 -5.498 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.078 -10.726 -4.623 1.00 0.00 H new ATOM 423 N THR A 31 -1.091 -10.208 -4.725 1.00 0.00 N ATOM 424 CA THR A 31 -1.738 -10.428 -3.438 1.00 0.00 C ATOM 425 C THR A 31 -1.725 -9.161 -2.591 1.00 0.00 C ATOM 426 O THR A 31 -0.765 -8.391 -2.622 1.00 0.00 O ATOM 427 CB THR A 31 -1.056 -11.563 -2.652 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.800 -11.854 -1.464 1.00 0.00 O ATOM 429 CG2 THR A 31 0.371 -11.184 -2.283 1.00 0.00 C ATOM 0 H THR A 31 -0.669 -9.286 -4.832 1.00 0.00 H new ATOM 0 HA THR A 31 -2.769 -10.710 -3.649 1.00 0.00 H new ATOM 0 HB THR A 31 -1.028 -12.448 -3.287 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.360 -12.578 -0.972 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.833 -12.001 -1.728 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.943 -10.993 -3.191 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.361 -10.286 -1.665 1.00 0.00 H new ATOM 437 N LYS A 32 -2.797 -8.949 -1.835 1.00 0.00 N ATOM 438 CA LYS A 32 -2.909 -7.775 -0.978 1.00 0.00 C ATOM 439 C LYS A 32 -2.128 -7.971 0.318 1.00 0.00 C ATOM 440 O LYS A 32 -1.815 -7.007 1.018 1.00 0.00 O ATOM 441 CB LYS A 32 -4.378 -7.487 -0.662 1.00 0.00 C ATOM 442 CG LYS A 32 -5.255 -7.373 -1.897 1.00 0.00 C ATOM 443 CD LYS A 32 -6.543 -6.623 -1.599 1.00 0.00 C ATOM 444 CE LYS A 32 -7.398 -7.366 -0.584 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.839 -7.010 -0.706 1.00 0.00 N ATOM 0 H LYS A 32 -3.601 -9.576 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.485 -6.924 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.766 -8.281 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.443 -6.559 -0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.708 -6.858 -2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.491 -8.370 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.307 -5.629 -1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.108 -6.486 -2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.276 -8.440 -0.724 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.051 -7.134 0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.388 -7.537 0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.959 -5.989 -0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.178 -7.255 -1.658 1.00 0.00 H new ATOM 459 N TYR A 33 -1.816 -9.224 0.631 1.00 0.00 N ATOM 460 CA TYR A 33 -1.073 -9.546 1.844 1.00 0.00 C ATOM 461 C TYR A 33 0.124 -10.438 1.528 1.00 0.00 C ATOM 462 O TYR A 33 0.078 -11.659 1.679 1.00 0.00 O ATOM 463 CB TYR A 33 -1.986 -10.238 2.857 1.00 0.00 C ATOM 464 CG TYR A 33 -2.790 -9.277 3.703 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.703 -8.406 3.122 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.638 -9.241 5.084 1.00 0.00 C ATOM 467 CE1 TYR A 33 -4.440 -7.526 3.891 1.00 0.00 C ATOM 468 CE2 TYR A 33 -3.371 -8.365 5.861 1.00 0.00 C ATOM 469 CZ TYR A 33 -4.270 -7.510 5.260 1.00 0.00 C ATOM 470 OH TYR A 33 -5.003 -6.635 6.029 1.00 0.00 O ATOM 0 H TYR A 33 -2.066 -10.033 0.062 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.705 -8.614 2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.669 -10.900 2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.380 -10.865 3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.839 -8.417 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.935 -9.910 5.558 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.145 -6.855 3.423 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.241 -8.350 6.933 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.766 -6.751 6.973 1.00 0.00 H new ATOM 480 N PRO A 34 1.223 -9.814 1.079 1.00 0.00 N ATOM 481 CA PRO A 34 2.454 -10.530 0.733 1.00 0.00 C ATOM 482 C PRO A 34 3.159 -11.097 1.960 1.00 0.00 C ATOM 483 O PRO A 34 2.871 -10.704 3.091 1.00 0.00 O ATOM 484 CB PRO A 34 3.317 -9.453 0.071 1.00 0.00 C ATOM 485 CG PRO A 34 2.821 -8.168 0.639 1.00 0.00 C ATOM 486 CD PRO A 34 1.348 -8.361 0.874 1.00 0.00 C ATOM 0 HA PRO A 34 2.258 -11.391 0.094 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.374 -9.602 0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.212 -9.473 -1.014 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.336 -7.927 1.569 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.002 -7.342 -0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.003 -7.801 1.743 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.757 -8.023 0.022 1.00 0.00 H new ATOM 494 N ASP A 35 4.084 -12.023 1.731 1.00 0.00 N ATOM 495 CA ASP A 35 4.831 -12.644 2.818 1.00 0.00 C ATOM 496 C ASP A 35 6.319 -12.326 2.706 1.00 0.00 C ATOM 497 O ASP A 35 6.824 -12.055 1.617 1.00 0.00 O ATOM 498 CB ASP A 35 4.618 -14.158 2.813 1.00 0.00 C ATOM 499 CG ASP A 35 3.225 -14.549 3.265 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.738 -13.966 4.255 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.622 -15.438 2.628 1.00 0.00 O ATOM 0 H ASP A 35 4.334 -12.360 0.801 1.00 0.00 H new ATOM 0 HA ASP A 35 4.461 -12.237 3.759 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.792 -14.543 1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.354 -14.627 3.466 1.00 0.00 H new ATOM 506 N GLU A 36 7.014 -12.362 3.839 1.00 0.00 N ATOM 507 CA GLU A 36 8.443 -12.076 3.866 1.00 0.00 C ATOM 508 C GLU A 36 9.135 -12.640 2.629 1.00 0.00 C ATOM 509 O GLU A 36 10.158 -12.120 2.184 1.00 0.00 O ATOM 510 CB GLU A 36 9.078 -12.659 5.130 1.00 0.00 C ATOM 511 CG GLU A 36 10.597 -12.640 5.113 1.00 0.00 C ATOM 512 CD GLU A 36 11.188 -13.864 4.440 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.301 -14.912 5.110 1.00 0.00 O ATOM 514 OE2 GLU A 36 11.539 -13.774 3.245 1.00 0.00 O ATOM 0 H GLU A 36 6.611 -12.586 4.749 1.00 0.00 H new ATOM 0 HA GLU A 36 8.571 -10.994 3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.726 -12.098 5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.737 -13.687 5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.940 -11.744 4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.967 -12.578 6.136 1.00 0.00 H new ATOM 521 N LYS A 37 8.570 -13.709 2.078 1.00 0.00 N ATOM 522 CA LYS A 37 9.130 -14.345 0.892 1.00 0.00 C ATOM 523 C LYS A 37 9.304 -13.335 -0.237 1.00 0.00 C ATOM 524 O LYS A 37 10.410 -13.136 -0.740 1.00 0.00 O ATOM 525 CB LYS A 37 8.228 -15.492 0.430 1.00 0.00 C ATOM 526 CG LYS A 37 8.508 -16.808 1.135 1.00 0.00 C ATOM 527 CD LYS A 37 9.723 -17.508 0.549 1.00 0.00 C ATOM 528 CE LYS A 37 10.191 -18.650 1.438 1.00 0.00 C ATOM 529 NZ LYS A 37 10.941 -18.157 2.626 1.00 0.00 N ATOM 0 H LYS A 37 7.724 -14.153 2.434 1.00 0.00 H new ATOM 0 HA LYS A 37 10.110 -14.744 1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.187 -15.214 0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.353 -15.631 -0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.670 -16.625 2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.637 -17.458 1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.480 -17.893 -0.442 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.532 -16.789 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.329 -19.230 1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.826 -19.322 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.315 -18.967 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.729 -17.554 2.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.303 -17.605 3.235 1.00 0.00 H new ATOM 543 N ARG A 38 8.205 -12.698 -0.629 1.00 0.00 N ATOM 544 CA ARG A 38 8.237 -11.707 -1.699 1.00 0.00 C ATOM 545 C ARG A 38 9.023 -10.471 -1.272 1.00 0.00 C ATOM 546 O ARG A 38 9.715 -9.852 -2.081 1.00 0.00 O ATOM 547 CB ARG A 38 6.814 -11.309 -2.096 1.00 0.00 C ATOM 548 CG ARG A 38 6.697 -10.820 -3.530 1.00 0.00 C ATOM 549 CD ARG A 38 5.256 -10.497 -3.893 1.00 0.00 C ATOM 550 NE ARG A 38 4.986 -10.714 -5.311 1.00 0.00 N ATOM 551 CZ ARG A 38 5.078 -11.899 -5.904 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.429 -12.968 -5.204 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.816 -12.016 -7.200 1.00 0.00 N ATOM 0 H ARG A 38 7.282 -12.850 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 38 8.736 -12.153 -2.559 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.154 -12.166 -1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.464 -10.525 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.315 -9.932 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.082 -11.582 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.585 -11.116 -3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.042 -9.459 -3.638 1.00 0.00 H new ATOM 0 HE ARG A 38 4.712 -9.912 -5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.629 -12.882 -4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.499 -13.877 -5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.544 -11.196 -7.741 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.887 -12.926 -7.654 1.00 0.00 H new ATOM 567 N LEU A 39 8.910 -10.117 0.004 1.00 0.00 N ATOM 568 CA LEU A 39 9.610 -8.954 0.539 1.00 0.00 C ATOM 569 C LEU A 39 11.096 -9.010 0.202 1.00 0.00 C ATOM 570 O LEU A 39 11.747 -7.977 0.044 1.00 0.00 O ATOM 571 CB LEU A 39 9.422 -8.875 2.055 1.00 0.00 C ATOM 572 CG LEU A 39 8.162 -8.155 2.538 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.199 -6.688 2.140 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.916 -8.829 1.982 1.00 0.00 C ATOM 0 H LEU A 39 8.341 -10.618 0.686 1.00 0.00 H new ATOM 0 HA LEU A 39 9.186 -8.062 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.412 -9.890 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.290 -8.373 2.483 1.00 0.00 H new ATOM 0 HG LEU A 39 8.128 -8.214 3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.294 -6.192 2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.071 -6.212 2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.258 -6.607 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.029 -8.303 2.336 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.943 -8.802 0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.882 -9.865 2.318 1.00 0.00 H new ATOM 586 N LYS A 40 11.628 -10.222 0.092 1.00 0.00 N ATOM 587 CA LYS A 40 13.037 -10.415 -0.231 1.00 0.00 C ATOM 588 C LYS A 40 13.416 -9.648 -1.493 1.00 0.00 C ATOM 589 O LYS A 40 14.419 -8.937 -1.522 1.00 0.00 O ATOM 590 CB LYS A 40 13.340 -11.903 -0.415 1.00 0.00 C ATOM 591 CG LYS A 40 13.608 -12.635 0.889 1.00 0.00 C ATOM 592 CD LYS A 40 15.034 -12.421 1.366 1.00 0.00 C ATOM 593 CE LYS A 40 16.019 -13.270 0.577 1.00 0.00 C ATOM 594 NZ LYS A 40 17.431 -12.949 0.925 1.00 0.00 N ATOM 0 H LYS A 40 11.104 -11.087 0.222 1.00 0.00 H new ATOM 0 HA LYS A 40 13.630 -10.030 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.499 -12.377 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.207 -12.011 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.912 -12.287 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.425 -13.701 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.298 -11.368 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 40 15.106 -12.669 2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.827 -14.325 0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.863 -13.111 -0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 18.071 -13.549 0.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 17.622 -11.949 0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 17.588 -13.125 1.938 1.00 0.00 H new ATOM 608 N GLY A 41 12.604 -9.795 -2.536 1.00 0.00 N ATOM 609 CA GLY A 41 12.871 -9.109 -3.787 1.00 0.00 C ATOM 610 C GLY A 41 12.777 -7.602 -3.653 1.00 0.00 C ATOM 611 O GLY A 41 13.773 -6.895 -3.803 1.00 0.00 O ATOM 0 H GLY A 41 11.766 -10.377 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.867 -9.378 -4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.162 -9.448 -4.542 1.00 0.00 H new ATOM 615 N LEU A 42 11.576 -7.109 -3.372 1.00 0.00 N ATOM 616 CA LEU A 42 11.354 -5.675 -3.220 1.00 0.00 C ATOM 617 C LEU A 42 12.476 -5.034 -2.410 1.00 0.00 C ATOM 618 O LEU A 42 12.980 -3.969 -2.765 1.00 0.00 O ATOM 619 CB LEU A 42 10.008 -5.417 -2.541 1.00 0.00 C ATOM 620 CG LEU A 42 8.767 -5.614 -3.414 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.517 -5.701 -2.552 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.642 -4.485 -4.426 1.00 0.00 C ATOM 0 H LEU A 42 10.741 -7.681 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 42 11.345 -5.226 -4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.928 -6.076 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.004 -4.394 -2.164 1.00 0.00 H new ATOM 0 HG LEU A 42 8.874 -6.552 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.644 -5.841 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.605 -6.545 -1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.404 -4.780 -1.980 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.754 -4.642 -5.038 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.558 -3.533 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.525 -4.470 -5.065 1.00 0.00 H new ATOM 634 N SER A 43 12.863 -5.691 -1.321 1.00 0.00 N ATOM 635 CA SER A 43 13.925 -5.184 -0.459 1.00 0.00 C ATOM 636 C SER A 43 15.061 -4.592 -1.288 1.00 0.00 C ATOM 637 O SER A 43 15.615 -3.547 -0.947 1.00 0.00 O ATOM 638 CB SER A 43 14.461 -6.302 0.437 1.00 0.00 C ATOM 639 OG SER A 43 15.504 -5.830 1.272 1.00 0.00 O ATOM 0 H SER A 43 12.457 -6.575 -1.015 1.00 0.00 H new ATOM 0 HA SER A 43 13.506 -4.396 0.167 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.652 -6.701 1.050 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.828 -7.122 -0.180 1.00 0.00 H new ATOM 0 HG SER A 43 15.326 -4.900 1.524 1.00 0.00 H new ATOM 645 N LYS A 44 15.403 -5.268 -2.379 1.00 0.00 N ATOM 646 CA LYS A 44 16.472 -4.811 -3.260 1.00 0.00 C ATOM 647 C LYS A 44 15.928 -3.879 -4.337 1.00 0.00 C ATOM 648 O LYS A 44 16.523 -2.843 -4.632 1.00 0.00 O ATOM 649 CB LYS A 44 17.171 -6.007 -3.910 1.00 0.00 C ATOM 650 CG LYS A 44 18.590 -5.709 -4.363 1.00 0.00 C ATOM 651 CD LYS A 44 18.613 -5.079 -5.746 1.00 0.00 C ATOM 652 CE LYS A 44 18.612 -6.136 -6.840 1.00 0.00 C ATOM 653 NZ LYS A 44 19.915 -6.851 -6.922 1.00 0.00 N ATOM 0 H LYS A 44 14.955 -6.135 -2.675 1.00 0.00 H new ATOM 0 HA LYS A 44 17.194 -4.259 -2.658 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.191 -6.835 -3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.586 -6.337 -4.769 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.068 -5.038 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.171 -6.631 -4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 44 17.746 -4.429 -5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.498 -4.451 -5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 44 17.815 -6.855 -6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 44 18.395 -5.666 -7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.983 -7.344 -7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 20.693 -6.166 -6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.980 -7.543 -6.149 1.00 0.00 H new ATOM 667 N GLN A 45 14.794 -4.255 -4.921 1.00 0.00 N ATOM 668 CA GLN A 45 14.170 -3.451 -5.965 1.00 0.00 C ATOM 669 C GLN A 45 14.119 -1.980 -5.563 1.00 0.00 C ATOM 670 O GLN A 45 14.564 -1.106 -6.308 1.00 0.00 O ATOM 671 CB GLN A 45 12.758 -3.961 -6.256 1.00 0.00 C ATOM 672 CG GLN A 45 12.157 -3.394 -7.532 1.00 0.00 C ATOM 673 CD GLN A 45 10.922 -4.150 -7.982 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.732 -5.315 -7.632 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.075 -3.489 -8.763 1.00 0.00 N ATOM 0 H GLN A 45 14.289 -5.111 -4.689 1.00 0.00 H new ATOM 0 HA GLN A 45 14.775 -3.541 -6.867 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.781 -5.048 -6.327 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.110 -3.710 -5.416 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.900 -2.347 -7.374 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.904 -3.422 -8.325 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.273 -2.524 -9.028 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.227 -3.946 -9.097 1.00 0.00 H new ATOM 684 N LEU A 46 13.574 -1.714 -4.381 1.00 0.00 N ATOM 685 CA LEU A 46 13.464 -0.349 -3.880 1.00 0.00 C ATOM 686 C LEU A 46 14.469 -0.098 -2.760 1.00 0.00 C ATOM 687 O LEU A 46 14.254 0.757 -1.900 1.00 0.00 O ATOM 688 CB LEU A 46 12.044 -0.082 -3.376 1.00 0.00 C ATOM 689 CG LEU A 46 10.919 -0.320 -4.384 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.642 -0.733 -3.670 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.683 0.928 -5.223 1.00 0.00 C ATOM 0 H LEU A 46 13.202 -2.425 -3.752 1.00 0.00 H new ATOM 0 HA LEU A 46 13.685 0.332 -4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.864 -0.713 -2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.989 0.953 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 46 11.218 -1.130 -5.049 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.852 -0.898 -4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.818 -1.653 -3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.339 0.056 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.879 0.741 -5.935 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.406 1.757 -4.572 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.595 1.181 -5.764 1.00 0.00 H new ATOM 703 N ASP A 47 15.566 -0.846 -2.778 1.00 0.00 N ATOM 704 CA ASP A 47 16.606 -0.703 -1.766 1.00 0.00 C ATOM 705 C ASP A 47 15.996 -0.426 -0.395 1.00 0.00 C ATOM 706 O ASP A 47 16.467 0.441 0.341 1.00 0.00 O ATOM 707 CB ASP A 47 17.566 0.425 -2.147 1.00 0.00 C ATOM 708 CG ASP A 47 17.890 0.434 -3.628 1.00 0.00 C ATOM 709 OD1 ASP A 47 18.605 -0.483 -4.084 1.00 0.00 O ATOM 710 OD2 ASP A 47 17.429 1.358 -4.331 1.00 0.00 O ATOM 0 H ASP A 47 15.758 -1.558 -3.483 1.00 0.00 H new ATOM 0 HA ASP A 47 17.160 -1.640 -1.715 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.126 1.382 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 47 18.489 0.321 -1.577 1.00 0.00 H new ATOM 715 N TRP A 48 14.947 -1.168 -0.060 1.00 0.00 N ATOM 716 CA TRP A 48 14.271 -1.002 1.222 1.00 0.00 C ATOM 717 C TRP A 48 14.497 -2.215 2.117 1.00 0.00 C ATOM 718 O TRP A 48 15.186 -3.161 1.734 1.00 0.00 O ATOM 719 CB TRP A 48 12.773 -0.782 1.008 1.00 0.00 C ATOM 720 CG TRP A 48 12.401 0.661 0.852 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.229 1.687 0.495 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.105 1.239 1.049 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.526 2.868 0.459 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.221 2.619 0.794 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.859 0.724 1.415 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.138 3.488 0.895 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.785 1.587 1.515 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.929 2.956 1.255 1.00 0.00 C ATOM 0 H TRP A 48 14.546 -1.890 -0.658 1.00 0.00 H new ATOM 0 HA TRP A 48 14.692 -0.126 1.716 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.456 -1.330 0.120 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.227 -1.201 1.853 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.281 1.585 0.274 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.913 3.781 0.221 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.738 -0.330 1.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.248 4.544 0.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.818 1.200 1.799 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.070 3.604 1.340 1.00 0.00 H new ATOM 739 N SER A 49 13.912 -2.182 3.310 1.00 0.00 N ATOM 740 CA SER A 49 14.052 -3.279 4.261 1.00 0.00 C ATOM 741 C SER A 49 12.745 -4.053 4.394 1.00 0.00 C ATOM 742 O SER A 49 11.660 -3.471 4.376 1.00 0.00 O ATOM 743 CB SER A 49 14.484 -2.744 5.628 1.00 0.00 C ATOM 744 OG SER A 49 15.890 -2.585 5.693 1.00 0.00 O ATOM 0 H SER A 49 13.337 -1.408 3.641 1.00 0.00 H new ATOM 0 HA SER A 49 14.818 -3.958 3.886 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.998 -1.787 5.818 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.156 -3.429 6.410 1.00 0.00 H new ATOM 0 HG SER A 49 16.140 -2.240 6.576 1.00 0.00 H new ATOM 750 N VAL A 50 12.856 -5.371 4.529 1.00 0.00 N ATOM 751 CA VAL A 50 11.683 -6.227 4.667 1.00 0.00 C ATOM 752 C VAL A 50 10.659 -5.608 5.612 1.00 0.00 C ATOM 753 O VAL A 50 9.455 -5.672 5.366 1.00 0.00 O ATOM 754 CB VAL A 50 12.067 -7.625 5.187 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.879 -7.514 6.468 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.822 -8.471 5.407 1.00 0.00 C ATOM 0 H VAL A 50 13.746 -5.869 4.546 1.00 0.00 H new ATOM 0 HA VAL A 50 11.244 -6.325 3.674 1.00 0.00 H new ATOM 0 HB VAL A 50 12.685 -8.116 4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.141 -8.512 6.820 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.789 -6.947 6.274 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.289 -7.004 7.229 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.111 -9.456 5.774 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.177 -7.986 6.139 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.284 -8.579 4.465 1.00 0.00 H new ATOM 766 N ARG A 51 11.147 -5.010 6.694 1.00 0.00 N ATOM 767 CA ARG A 51 10.274 -4.380 7.677 1.00 0.00 C ATOM 768 C ARG A 51 9.680 -3.086 7.127 1.00 0.00 C ATOM 769 O ARG A 51 8.461 -2.922 7.078 1.00 0.00 O ATOM 770 CB ARG A 51 11.046 -4.092 8.966 1.00 0.00 C ATOM 771 CG ARG A 51 11.472 -5.344 9.714 1.00 0.00 C ATOM 772 CD ARG A 51 10.393 -5.811 10.679 1.00 0.00 C ATOM 773 NE ARG A 51 10.434 -5.076 11.941 1.00 0.00 N ATOM 774 CZ ARG A 51 9.712 -5.406 13.006 1.00 0.00 C ATOM 775 NH1 ARG A 51 8.899 -6.452 12.962 1.00 0.00 N ATOM 776 NH2 ARG A 51 9.803 -4.689 14.119 1.00 0.00 N ATOM 0 H ARG A 51 12.142 -4.949 6.912 1.00 0.00 H new ATOM 0 HA ARG A 51 9.459 -5.069 7.896 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.932 -3.504 8.725 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.426 -3.481 9.622 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.692 -6.138 9.001 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.392 -5.145 10.264 1.00 0.00 H new ATOM 0 HD2 ARG A 51 9.414 -5.685 10.217 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.518 -6.876 10.875 1.00 0.00 H new ATOM 0 HE ARG A 51 11.050 -4.266 12.008 1.00 0.00 H new ATOM 0 HH11 ARG A 51 8.827 -7.006 12.109 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.346 -6.703 13.781 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.428 -3.884 14.157 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.248 -4.943 14.936 1.00 0.00 H new ATOM 790 N LYS A 52 10.550 -2.170 6.715 1.00 0.00 N ATOM 791 CA LYS A 52 10.113 -0.891 6.168 1.00 0.00 C ATOM 792 C LYS A 52 9.019 -1.091 5.124 1.00 0.00 C ATOM 793 O LYS A 52 7.958 -0.471 5.197 1.00 0.00 O ATOM 794 CB LYS A 52 11.298 -0.149 5.545 1.00 0.00 C ATOM 795 CG LYS A 52 10.972 1.276 5.130 1.00 0.00 C ATOM 796 CD LYS A 52 12.233 2.076 4.848 1.00 0.00 C ATOM 797 CE LYS A 52 11.964 3.572 4.890 1.00 0.00 C ATOM 798 NZ LYS A 52 12.008 4.105 6.279 1.00 0.00 N ATOM 0 H LYS A 52 11.562 -2.290 6.750 1.00 0.00 H new ATOM 0 HA LYS A 52 9.706 -0.294 6.984 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.121 -0.131 6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.645 -0.703 4.672 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.342 1.262 4.241 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.399 1.764 5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.998 1.822 5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.627 1.803 3.869 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.702 4.091 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.987 3.778 4.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.820 5.128 6.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.287 3.628 6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.949 3.932 6.688 1.00 0.00 H new ATOM 812 N ILE A 53 9.284 -1.960 4.154 1.00 0.00 N ATOM 813 CA ILE A 53 8.321 -2.243 3.098 1.00 0.00 C ATOM 814 C ILE A 53 6.971 -2.651 3.679 1.00 0.00 C ATOM 815 O ILE A 53 5.960 -1.990 3.446 1.00 0.00 O ATOM 816 CB ILE A 53 8.823 -3.359 2.162 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.175 -2.978 1.557 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.803 -3.629 1.066 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.971 -4.164 1.060 1.00 0.00 C ATOM 0 H ILE A 53 10.158 -2.480 4.078 1.00 0.00 H new ATOM 0 HA ILE A 53 8.204 -1.324 2.524 1.00 0.00 H new ATOM 0 HB ILE A 53 8.952 -4.271 2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.012 -2.288 0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.761 -2.445 2.305 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.172 -4.420 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.860 -3.940 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.646 -2.721 0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.918 -3.818 0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.166 -4.845 1.889 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.404 -4.685 0.288 1.00 0.00 H new ATOM 831 N GLN A 54 6.965 -3.742 4.437 1.00 0.00 N ATOM 832 CA GLN A 54 5.740 -4.237 5.053 1.00 0.00 C ATOM 833 C GLN A 54 4.867 -3.082 5.533 1.00 0.00 C ATOM 834 O GLN A 54 3.670 -3.035 5.246 1.00 0.00 O ATOM 835 CB GLN A 54 6.071 -5.163 6.225 1.00 0.00 C ATOM 836 CG GLN A 54 6.556 -6.538 5.795 1.00 0.00 C ATOM 837 CD GLN A 54 7.222 -7.301 6.924 1.00 0.00 C ATOM 838 OE1 GLN A 54 7.780 -6.705 7.846 1.00 0.00 O ATOM 839 NE2 GLN A 54 7.167 -8.626 6.857 1.00 0.00 N ATOM 0 H GLN A 54 7.794 -4.300 4.639 1.00 0.00 H new ATOM 0 HA GLN A 54 5.186 -4.799 4.301 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.836 -4.694 6.843 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.184 -5.278 6.848 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.712 -7.116 5.419 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.260 -6.429 4.970 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.694 -9.078 6.074 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.598 -9.192 7.588 1.00 0.00 H new ATOM 848 N CYS A 55 5.473 -2.154 6.265 1.00 0.00 N ATOM 849 CA CYS A 55 4.750 -0.999 6.786 1.00 0.00 C ATOM 850 C CYS A 55 3.997 -0.281 5.672 1.00 0.00 C ATOM 851 O CYS A 55 2.835 0.092 5.835 1.00 0.00 O ATOM 852 CB CYS A 55 5.718 -0.032 7.470 1.00 0.00 C ATOM 853 SG CYS A 55 4.917 1.158 8.571 1.00 0.00 S ATOM 0 H CYS A 55 6.463 -2.179 6.511 1.00 0.00 H new ATOM 0 HA CYS A 55 4.025 -1.355 7.518 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.446 -0.607 8.042 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.272 0.512 6.705 1.00 0.00 H new ATOM 0 HG CYS A 55 5.817 1.930 9.104 1.00 0.00 H new ATOM 859 N TRP A 56 4.666 -0.089 4.541 1.00 0.00 N ATOM 860 CA TRP A 56 4.060 0.587 3.400 1.00 0.00 C ATOM 861 C TRP A 56 2.775 -0.112 2.972 1.00 0.00 C ATOM 862 O TRP A 56 1.764 0.536 2.703 1.00 0.00 O ATOM 863 CB TRP A 56 5.043 0.635 2.228 1.00 0.00 C ATOM 864 CG TRP A 56 4.518 1.386 1.043 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.845 2.658 0.668 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.572 0.913 0.078 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.158 3.004 -0.471 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.372 1.950 -0.854 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.876 -0.288 -0.091 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.504 1.822 -1.935 1.00 0.00 C ATOM 871 CZ3 TRP A 56 2.015 -0.413 -1.164 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.836 0.636 -2.076 1.00 0.00 C ATOM 0 H TRP A 56 5.628 -0.392 4.390 1.00 0.00 H new ATOM 0 HA TRP A 56 3.814 1.605 3.702 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.972 1.099 2.561 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.286 -0.383 1.925 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.541 3.298 1.190 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.223 3.901 -0.953 1.00 0.00 H new ATOM 0 HE3 TRP A 56 3.009 -1.103 0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.363 2.630 -2.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.470 -1.335 -1.303 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.158 0.506 -2.906 1.00 0.00 H new ATOM 883 N PHE A 57 2.820 -1.439 2.912 1.00 0.00 N ATOM 884 CA PHE A 57 1.658 -2.227 2.517 1.00 0.00 C ATOM 885 C PHE A 57 0.478 -1.958 3.445 1.00 0.00 C ATOM 886 O PHE A 57 -0.636 -1.696 2.991 1.00 0.00 O ATOM 887 CB PHE A 57 2.000 -3.718 2.525 1.00 0.00 C ATOM 888 CG PHE A 57 2.558 -4.213 1.222 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.714 -4.613 0.198 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.927 -4.277 1.020 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.226 -5.069 -1.002 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.445 -4.732 -0.179 1.00 0.00 C ATOM 893 CZ PHE A 57 3.593 -5.128 -1.191 1.00 0.00 C ATOM 0 H PHE A 57 3.649 -1.991 3.132 1.00 0.00 H new ATOM 0 HA PHE A 57 1.376 -1.932 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.723 -3.912 3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.102 -4.287 2.766 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.644 -4.568 0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.598 -3.968 1.808 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.558 -5.379 -1.792 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.514 -4.778 -0.324 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.995 -5.483 -2.128 1.00 0.00 H new ATOM 903 N ARG A 58 0.730 -2.026 4.748 1.00 0.00 N ATOM 904 CA ARG A 58 -0.311 -1.793 5.742 1.00 0.00 C ATOM 905 C ARG A 58 -0.985 -0.443 5.515 1.00 0.00 C ATOM 906 O ARG A 58 -2.212 -0.338 5.537 1.00 0.00 O ATOM 907 CB ARG A 58 0.278 -1.851 7.152 1.00 0.00 C ATOM 908 CG ARG A 58 0.479 -3.265 7.671 1.00 0.00 C ATOM 909 CD ARG A 58 0.549 -3.297 9.189 1.00 0.00 C ATOM 910 NE ARG A 58 0.559 -4.662 9.708 1.00 0.00 N ATOM 911 CZ ARG A 58 0.527 -4.957 11.003 1.00 0.00 C ATOM 912 NH1 ARG A 58 0.483 -3.987 11.906 1.00 0.00 N ATOM 913 NH2 ARG A 58 0.539 -6.224 11.397 1.00 0.00 N ATOM 0 H ARG A 58 1.647 -2.241 5.140 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.061 -2.577 5.638 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.236 -1.331 7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.380 -1.313 7.834 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.340 -3.899 7.330 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.397 -3.679 7.255 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.447 -2.776 9.521 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.303 -2.758 9.603 1.00 0.00 H new ATOM 0 HE ARG A 58 0.592 -5.431 9.039 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.474 -3.012 11.607 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.458 -4.216 12.900 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.573 -6.973 10.705 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.514 -6.449 12.392 1.00 0.00 H new ATOM 927 N HIS A 59 -0.175 0.589 5.298 1.00 0.00 N ATOM 928 CA HIS A 59 -0.693 1.933 5.068 1.00 0.00 C ATOM 929 C HIS A 59 -1.569 1.970 3.819 1.00 0.00 C ATOM 930 O HIS A 59 -2.666 2.529 3.835 1.00 0.00 O ATOM 931 CB HIS A 59 0.458 2.929 4.927 1.00 0.00 C ATOM 932 CG HIS A 59 0.046 4.354 5.134 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.932 5.351 5.482 1.00 0.00 N ATOM 934 CD2 HIS A 59 -1.167 4.947 5.038 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.283 6.496 5.593 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.993 6.278 5.328 1.00 0.00 N ATOM 0 H HIS A 59 0.842 0.520 5.277 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.302 2.213 5.927 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.236 2.676 5.647 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.896 2.827 3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.098 4.464 4.781 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.721 7.448 5.856 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.729 6.984 5.337 1.00 0.00 H new