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= -23.5! C(o=-24!,f=-24!) 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+ 171:sc= 0 (180deg=-0.0336) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 49:sc= 1.23 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.446 K(o=-0.45,f=-5.9!) 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= -0.114 K(o=-0.11,f=-1.7!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc=-0.00918 X(o=-0.0092,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.287 8.469 -0.614 1.00 0.00 N ATOM 204 CA VAL A 17 2.782 7.818 0.593 1.00 0.00 C ATOM 205 C VAL A 17 4.289 7.600 0.522 1.00 0.00 C ATOM 206 O VAL A 17 5.013 7.889 1.475 1.00 0.00 O ATOM 207 CB VAL A 17 2.089 6.462 0.824 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.614 6.662 1.140 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.265 5.561 -0.390 1.00 0.00 C ATOM 0 HA VAL A 17 2.553 8.482 1.427 1.00 0.00 H new ATOM 0 HB VAL A 17 2.556 5.976 1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.142 5.693 1.300 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.514 7.268 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.129 7.169 0.306 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.769 4.607 -0.210 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.825 6.039 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.327 5.391 -0.566 1.00 0.00 H new ATOM 219 N GLU A 18 4.755 7.090 -0.613 1.00 0.00 N ATOM 220 CA GLU A 18 6.177 6.834 -0.808 1.00 0.00 C ATOM 221 C GLU A 18 6.467 6.440 -2.253 1.00 0.00 C ATOM 222 O GLU A 18 5.573 6.060 -3.010 1.00 0.00 O ATOM 223 CB GLU A 18 6.654 5.730 0.138 1.00 0.00 C ATOM 224 CG GLU A 18 7.181 6.250 1.465 1.00 0.00 C ATOM 225 CD GLU A 18 8.267 5.367 2.048 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.926 4.368 2.715 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.459 5.675 1.836 1.00 0.00 O ATOM 0 H GLU A 18 4.169 6.846 -1.411 1.00 0.00 H new ATOM 0 HA GLU A 18 6.718 7.753 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.828 5.045 0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.438 5.155 -0.354 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.573 7.258 1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.357 6.323 2.175 1.00 0.00 H new ATOM 234 N PRO A 19 7.746 6.532 -2.647 1.00 0.00 N ATOM 235 CA PRO A 19 8.183 6.190 -4.004 1.00 0.00 C ATOM 236 C PRO A 19 8.105 4.692 -4.277 1.00 0.00 C ATOM 237 O PRO A 19 8.495 4.226 -5.347 1.00 0.00 O ATOM 238 CB PRO A 19 9.638 6.665 -4.037 1.00 0.00 C ATOM 239 CG PRO A 19 10.079 6.637 -2.614 1.00 0.00 C ATOM 240 CD PRO A 19 8.863 6.978 -1.798 1.00 0.00 C ATOM 0 HA PRO A 19 7.552 6.650 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.254 6.011 -4.655 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.717 7.668 -4.456 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.467 5.655 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.880 7.355 -2.439 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.867 6.464 -0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.807 8.046 -1.588 1.00 0.00 H new ATOM 248 N ASN A 20 7.597 3.943 -3.304 1.00 0.00 N ATOM 249 CA ASN A 20 7.468 2.497 -3.441 1.00 0.00 C ATOM 250 C ASN A 20 6.110 2.125 -4.027 1.00 0.00 C ATOM 251 O ASN A 20 5.646 0.994 -3.879 1.00 0.00 O ATOM 252 CB ASN A 20 7.653 1.817 -2.083 1.00 0.00 C ATOM 253 CG ASN A 20 9.111 1.540 -1.768 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.468 0.441 -1.345 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.960 2.540 -1.975 1.00 0.00 N ATOM 0 H ASN A 20 7.268 4.313 -2.412 1.00 0.00 H new ATOM 0 HA ASN A 20 8.245 2.151 -4.123 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.229 2.449 -1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.097 0.880 -2.071 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.954 2.414 -1.782 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.618 3.434 -2.327 1.00 0.00 H new ATOM 262 N ASP A 21 5.477 3.084 -4.694 1.00 0.00 N ATOM 263 CA ASP A 21 4.173 2.858 -5.305 1.00 0.00 C ATOM 264 C ASP A 21 4.132 1.510 -6.018 1.00 0.00 C ATOM 265 O ASP A 21 3.093 0.850 -6.065 1.00 0.00 O ATOM 266 CB ASP A 21 3.846 3.980 -6.292 1.00 0.00 C ATOM 267 CG ASP A 21 4.487 5.298 -5.903 1.00 0.00 C ATOM 268 OD1 ASP A 21 5.643 5.539 -6.309 1.00 0.00 O ATOM 269 OD2 ASP A 21 3.831 6.089 -5.193 1.00 0.00 O ATOM 0 H ASP A 21 5.846 4.026 -4.825 1.00 0.00 H new ATOM 0 HA ASP A 21 3.425 2.852 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.185 3.694 -7.288 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.765 4.107 -6.348 1.00 0.00 H new ATOM 274 N THR A 22 5.271 1.104 -6.572 1.00 0.00 N ATOM 275 CA THR A 22 5.366 -0.164 -7.284 1.00 0.00 C ATOM 276 C THR A 22 4.604 -1.263 -6.552 1.00 0.00 C ATOM 277 O THR A 22 4.065 -2.179 -7.175 1.00 0.00 O ATOM 278 CB THR A 22 6.832 -0.601 -7.459 1.00 0.00 C ATOM 279 OG1 THR A 22 7.481 0.237 -8.422 1.00 0.00 O ATOM 280 CG2 THR A 22 6.914 -2.053 -7.905 1.00 0.00 C ATOM 0 H THR A 22 6.141 1.636 -6.541 1.00 0.00 H new ATOM 0 HA THR A 22 4.921 -0.009 -8.267 1.00 0.00 H new ATOM 0 HB THR A 22 7.335 -0.504 -6.497 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.413 -0.046 -8.526 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.959 -2.339 -8.022 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.445 -2.691 -7.156 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.397 -2.171 -8.857 1.00 0.00 H new ATOM 288 N LEU A 23 4.562 -1.167 -5.228 1.00 0.00 N ATOM 289 CA LEU A 23 3.864 -2.153 -4.411 1.00 0.00 C ATOM 290 C LEU A 23 2.356 -2.064 -4.620 1.00 0.00 C ATOM 291 O LEU A 23 1.668 -3.083 -4.689 1.00 0.00 O ATOM 292 CB LEU A 23 4.199 -1.949 -2.932 1.00 0.00 C ATOM 293 CG LEU A 23 5.526 -2.541 -2.457 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.646 -2.182 -3.420 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.852 -2.056 -1.051 1.00 0.00 C ATOM 0 H LEU A 23 5.003 -0.416 -4.697 1.00 0.00 H new ATOM 0 HA LEU A 23 4.197 -3.144 -4.719 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.207 -0.879 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.396 -2.382 -2.335 1.00 0.00 H new ATOM 0 HG LEU A 23 5.430 -3.627 -2.433 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.583 -2.612 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.416 -2.578 -4.409 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.743 -1.098 -3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.800 -2.487 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.929 -0.969 -1.050 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.061 -2.365 -0.367 1.00 0.00 H new ATOM 307 N GLU A 24 1.848 -0.840 -4.721 1.00 0.00 N ATOM 308 CA GLU A 24 0.421 -0.619 -4.923 1.00 0.00 C ATOM 309 C GLU A 24 -0.139 -1.592 -5.957 1.00 0.00 C ATOM 310 O GLU A 24 -1.260 -2.082 -5.823 1.00 0.00 O ATOM 311 CB GLU A 24 0.164 0.821 -5.371 1.00 0.00 C ATOM 312 CG GLU A 24 -1.234 1.046 -5.922 1.00 0.00 C ATOM 313 CD GLU A 24 -1.386 0.554 -7.348 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.642 1.039 -8.226 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.248 -0.318 -7.585 1.00 0.00 O ATOM 0 H GLU A 24 2.403 0.014 -4.666 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.086 -0.793 -3.974 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.324 1.490 -4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.894 1.091 -6.134 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.957 0.535 -5.286 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.469 2.110 -5.882 1.00 0.00 H new ATOM 322 N LYS A 25 0.651 -1.868 -6.990 1.00 0.00 N ATOM 323 CA LYS A 25 0.237 -2.782 -8.047 1.00 0.00 C ATOM 324 C LYS A 25 0.204 -4.221 -7.541 1.00 0.00 C ATOM 325 O LYS A 25 -0.864 -4.822 -7.418 1.00 0.00 O ATOM 326 CB LYS A 25 1.185 -2.673 -9.244 1.00 0.00 C ATOM 327 CG LYS A 25 0.954 -1.434 -10.092 1.00 0.00 C ATOM 328 CD LYS A 25 2.106 -1.194 -11.053 1.00 0.00 C ATOM 329 CE LYS A 25 1.968 -2.037 -12.311 1.00 0.00 C ATOM 330 NZ LYS A 25 2.832 -1.533 -13.414 1.00 0.00 N ATOM 0 H LYS A 25 1.582 -1.471 -7.117 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.769 -2.503 -8.361 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.214 -2.669 -8.883 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.070 -3.558 -9.870 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.027 -1.544 -10.654 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.832 -0.566 -9.444 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.142 -0.139 -11.323 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.049 -1.428 -10.558 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.232 -3.070 -12.086 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.928 -2.037 -12.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.709 -2.134 -14.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.564 -0.555 -13.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.827 -1.557 -13.114 1.00 0.00 H new ATOM 344 N VAL A 26 1.379 -4.767 -7.246 1.00 0.00 N ATOM 345 CA VAL A 26 1.485 -6.134 -6.750 1.00 0.00 C ATOM 346 C VAL A 26 0.425 -6.417 -5.692 1.00 0.00 C ATOM 347 O VAL A 26 -0.153 -7.504 -5.652 1.00 0.00 O ATOM 348 CB VAL A 26 2.877 -6.409 -6.153 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.887 -6.111 -4.662 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.298 -7.846 -6.421 1.00 0.00 C ATOM 0 H VAL A 26 2.272 -4.283 -7.342 1.00 0.00 H new ATOM 0 HA VAL A 26 1.328 -6.794 -7.604 1.00 0.00 H new ATOM 0 HB VAL A 26 3.597 -5.748 -6.636 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.879 -6.311 -4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.633 -5.064 -4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.156 -6.744 -4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.284 -8.022 -5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.578 -8.527 -5.967 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.334 -8.020 -7.496 1.00 0.00 H new ATOM 360 N PHE A 27 0.174 -5.433 -4.835 1.00 0.00 N ATOM 361 CA PHE A 27 -0.817 -5.576 -3.775 1.00 0.00 C ATOM 362 C PHE A 27 -2.133 -6.114 -4.329 1.00 0.00 C ATOM 363 O PHE A 27 -2.728 -7.032 -3.766 1.00 0.00 O ATOM 364 CB PHE A 27 -1.053 -4.232 -3.083 1.00 0.00 C ATOM 365 CG PHE A 27 -2.325 -4.183 -2.285 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.516 -3.796 -2.878 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.329 -4.526 -0.943 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.687 -3.750 -2.146 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.497 -4.482 -0.205 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.678 -4.094 -0.808 1.00 0.00 C ATOM 0 H PHE A 27 0.643 -4.528 -4.854 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.432 -6.289 -3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.212 -4.019 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.075 -3.444 -3.836 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.529 -3.527 -3.924 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.409 -4.831 -0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.609 -3.445 -2.619 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.486 -4.750 0.841 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.592 -4.060 -0.234 1.00 0.00 H new ATOM 380 N VAL A 28 -2.583 -5.533 -5.438 1.00 0.00 N ATOM 381 CA VAL A 28 -3.828 -5.953 -6.070 1.00 0.00 C ATOM 382 C VAL A 28 -3.558 -6.721 -7.359 1.00 0.00 C ATOM 383 O VAL A 28 -4.482 -7.045 -8.105 1.00 0.00 O ATOM 384 CB VAL A 28 -4.733 -4.747 -6.383 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.987 -3.725 -7.227 1.00 0.00 C ATOM 386 CG2 VAL A 28 -6.004 -5.203 -7.083 1.00 0.00 C ATOM 0 H VAL A 28 -2.104 -4.770 -5.917 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.338 -6.606 -5.362 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.014 -4.271 -5.443 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.642 -2.880 -7.438 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.109 -3.376 -6.684 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.675 -4.185 -8.164 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.632 -4.338 -7.297 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.746 -5.704 -8.016 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.546 -5.895 -6.438 1.00 0.00 H new ATOM 396 N SER A 29 -2.286 -7.010 -7.614 1.00 0.00 N ATOM 397 CA SER A 29 -1.893 -7.737 -8.816 1.00 0.00 C ATOM 398 C SER A 29 -1.598 -9.199 -8.493 1.00 0.00 C ATOM 399 O SER A 29 -2.088 -10.106 -9.166 1.00 0.00 O ATOM 400 CB SER A 29 -0.665 -7.085 -9.453 1.00 0.00 C ATOM 401 OG SER A 29 -0.669 -7.258 -10.860 1.00 0.00 O ATOM 0 H SER A 29 -1.510 -6.752 -7.005 1.00 0.00 H new ATOM 0 HA SER A 29 -2.722 -7.699 -9.522 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.649 -6.022 -9.214 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.241 -7.520 -9.032 1.00 0.00 H new ATOM 0 HG SER A 29 0.125 -6.831 -11.244 1.00 0.00 H new ATOM 407 N VAL A 30 -0.792 -9.419 -7.460 1.00 0.00 N ATOM 408 CA VAL A 30 -0.431 -10.770 -7.046 1.00 0.00 C ATOM 409 C VAL A 30 -1.124 -11.149 -5.742 1.00 0.00 C ATOM 410 O VAL A 30 -1.704 -12.230 -5.626 1.00 0.00 O ATOM 411 CB VAL A 30 1.092 -10.913 -6.866 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.828 -10.350 -8.072 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.543 -10.226 -5.586 1.00 0.00 C ATOM 0 H VAL A 30 -0.376 -8.679 -6.894 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.761 -11.443 -7.838 1.00 0.00 H new ATOM 0 HB VAL A 30 1.333 -11.973 -6.787 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.903 -10.460 -7.926 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.526 -10.892 -8.968 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.584 -9.294 -8.187 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.622 -10.337 -5.474 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.290 -9.167 -5.633 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.041 -10.682 -4.732 1.00 0.00 H new ATOM 423 N THR A 31 -1.062 -10.253 -4.762 1.00 0.00 N ATOM 424 CA THR A 31 -1.683 -10.494 -3.466 1.00 0.00 C ATOM 425 C THR A 31 -1.673 -9.233 -2.610 1.00 0.00 C ATOM 426 O THR A 31 -0.758 -8.414 -2.701 1.00 0.00 O ATOM 427 CB THR A 31 -0.968 -11.625 -2.702 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.687 -11.936 -1.503 1.00 0.00 O ATOM 429 CG2 THR A 31 0.459 -11.227 -2.356 1.00 0.00 C ATOM 0 H THR A 31 -0.588 -9.353 -4.842 1.00 0.00 H new ATOM 0 HA THR A 31 -2.714 -10.791 -3.659 1.00 0.00 H new ATOM 0 HB THR A 31 -0.936 -12.505 -3.345 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.228 -12.657 -1.024 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.943 -12.041 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.011 -11.019 -3.273 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.446 -10.335 -1.730 1.00 0.00 H new ATOM 437 N LYS A 32 -2.696 -9.082 -1.775 1.00 0.00 N ATOM 438 CA LYS A 32 -2.806 -7.921 -0.900 1.00 0.00 C ATOM 439 C LYS A 32 -1.815 -8.016 0.256 1.00 0.00 C ATOM 440 O LYS A 32 -1.180 -7.028 0.625 1.00 0.00 O ATOM 441 CB LYS A 32 -4.231 -7.800 -0.355 1.00 0.00 C ATOM 442 CG LYS A 32 -5.304 -8.033 -1.404 1.00 0.00 C ATOM 443 CD LYS A 32 -5.685 -6.741 -2.108 1.00 0.00 C ATOM 444 CE LYS A 32 -6.815 -6.024 -1.384 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.151 -6.543 -1.788 1.00 0.00 N ATOM 0 H LYS A 32 -3.461 -9.750 -1.686 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.571 -7.032 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.364 -8.518 0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.364 -6.807 0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.947 -8.756 -2.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.187 -8.466 -0.933 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.815 -6.087 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.988 -6.959 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.690 -6.143 -0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.761 -4.956 -1.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.894 -6.029 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.282 -6.407 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.212 -7.557 -1.563 1.00 0.00 H new ATOM 459 N TYR A 33 -1.686 -9.211 0.822 1.00 0.00 N ATOM 460 CA TYR A 33 -0.773 -9.435 1.936 1.00 0.00 C ATOM 461 C TYR A 33 0.395 -10.320 1.514 1.00 0.00 C ATOM 462 O TYR A 33 0.320 -11.549 1.547 1.00 0.00 O ATOM 463 CB TYR A 33 -1.515 -10.076 3.110 1.00 0.00 C ATOM 464 CG TYR A 33 -2.258 -9.080 3.973 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.400 -8.442 3.506 1.00 0.00 C ATOM 466 CD2 TYR A 33 -1.818 -8.779 5.256 1.00 0.00 C ATOM 467 CE1 TYR A 33 -4.081 -7.532 4.290 1.00 0.00 C ATOM 468 CE2 TYR A 33 -2.493 -7.871 6.049 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.624 -7.250 5.561 1.00 0.00 C ATOM 470 OH TYR A 33 -4.300 -6.345 6.346 1.00 0.00 O ATOM 0 H TYR A 33 -2.203 -10.040 0.527 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.378 -8.468 2.249 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.223 -10.810 2.725 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.800 -10.618 3.729 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.762 -8.662 2.512 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.933 -9.263 5.640 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.966 -7.044 3.911 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.138 -7.649 7.044 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.848 -6.261 7.212 1.00 0.00 H new ATOM 480 N PRO A 34 1.503 -9.683 1.108 1.00 0.00 N ATOM 481 CA PRO A 34 2.710 -10.392 0.672 1.00 0.00 C ATOM 482 C PRO A 34 3.419 -11.093 1.826 1.00 0.00 C ATOM 483 O PRO A 34 3.219 -10.748 2.991 1.00 0.00 O ATOM 484 CB PRO A 34 3.590 -9.277 0.103 1.00 0.00 C ATOM 485 CG PRO A 34 3.136 -8.041 0.801 1.00 0.00 C ATOM 486 CD PRO A 34 1.663 -8.220 1.043 1.00 0.00 C ATOM 0 HA PRO A 34 2.483 -11.182 -0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.646 -9.472 0.290 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.469 -9.189 -0.977 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.672 -7.904 1.740 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.327 -7.157 0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.347 -7.740 1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.068 -7.786 0.239 1.00 0.00 H new ATOM 494 N ASP A 35 4.247 -12.077 1.495 1.00 0.00 N ATOM 495 CA ASP A 35 4.987 -12.826 2.504 1.00 0.00 C ATOM 496 C ASP A 35 6.485 -12.561 2.388 1.00 0.00 C ATOM 497 O ASP A 35 6.959 -12.068 1.365 1.00 0.00 O ATOM 498 CB ASP A 35 4.709 -14.324 2.364 1.00 0.00 C ATOM 499 CG ASP A 35 3.239 -14.622 2.144 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.427 -14.282 3.029 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.902 -15.196 1.087 1.00 0.00 O ATOM 0 H ASP A 35 4.423 -12.375 0.535 1.00 0.00 H new ATOM 0 HA ASP A 35 4.652 -12.492 3.486 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.286 -14.721 1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.051 -14.839 3.262 1.00 0.00 H new ATOM 506 N GLU A 36 7.222 -12.890 3.444 1.00 0.00 N ATOM 507 CA GLU A 36 8.666 -12.685 3.460 1.00 0.00 C ATOM 508 C GLU A 36 9.262 -12.903 2.072 1.00 0.00 C ATOM 509 O GLU A 36 9.843 -11.991 1.483 1.00 0.00 O ATOM 510 CB GLU A 36 9.327 -13.631 4.465 1.00 0.00 C ATOM 511 CG GLU A 36 10.833 -13.459 4.563 1.00 0.00 C ATOM 512 CD GLU A 36 11.540 -14.733 4.983 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.628 -14.987 6.203 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.004 -15.476 4.093 1.00 0.00 O ATOM 0 H GLU A 36 6.844 -13.299 4.298 1.00 0.00 H new ATOM 0 HA GLU A 36 8.857 -11.655 3.761 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.886 -13.468 5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.105 -14.660 4.183 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.221 -13.134 3.598 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.059 -12.669 5.280 1.00 0.00 H new ATOM 521 N LYS A 37 9.114 -14.118 1.556 1.00 0.00 N ATOM 522 CA LYS A 37 9.636 -14.458 0.237 1.00 0.00 C ATOM 523 C LYS A 37 9.527 -13.270 -0.714 1.00 0.00 C ATOM 524 O LYS A 37 10.476 -12.947 -1.428 1.00 0.00 O ATOM 525 CB LYS A 37 8.881 -15.658 -0.339 1.00 0.00 C ATOM 526 CG LYS A 37 7.389 -15.629 -0.058 1.00 0.00 C ATOM 527 CD LYS A 37 6.616 -15.004 -1.208 1.00 0.00 C ATOM 528 CE LYS A 37 6.158 -16.055 -2.207 1.00 0.00 C ATOM 529 NZ LYS A 37 4.997 -16.836 -1.698 1.00 0.00 N ATOM 0 H LYS A 37 8.637 -14.884 2.031 1.00 0.00 H new ATOM 0 HA LYS A 37 10.689 -14.718 0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.039 -15.693 -1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.302 -16.574 0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.030 -16.644 0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.201 -15.066 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.750 -14.469 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.243 -14.269 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.886 -15.570 -3.145 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.984 -16.732 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.619 -17.434 -2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.303 -17.437 -0.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.256 -16.183 -1.371 1.00 0.00 H new ATOM 543 N ARG A 38 8.366 -12.625 -0.717 1.00 0.00 N ATOM 544 CA ARG A 38 8.134 -11.473 -1.580 1.00 0.00 C ATOM 545 C ARG A 38 8.906 -10.255 -1.080 1.00 0.00 C ATOM 546 O ARG A 38 9.525 -9.535 -1.864 1.00 0.00 O ATOM 547 CB ARG A 38 6.640 -11.151 -1.647 1.00 0.00 C ATOM 548 CG ARG A 38 6.237 -10.389 -2.898 1.00 0.00 C ATOM 549 CD ARG A 38 4.763 -10.583 -3.218 1.00 0.00 C ATOM 550 NE ARG A 38 4.496 -11.897 -3.797 1.00 0.00 N ATOM 551 CZ ARG A 38 4.918 -12.269 -5.000 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.623 -11.431 -5.748 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.636 -13.482 -5.458 1.00 0.00 N ATOM 0 H ARG A 38 7.571 -12.880 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 38 8.490 -11.722 -2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.074 -12.081 -1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.363 -10.565 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.444 -9.328 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.841 -10.726 -3.741 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.176 -10.462 -2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.438 -9.808 -3.912 1.00 0.00 H new ATOM 0 HE ARG A 38 3.956 -12.565 -3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.843 -10.498 -5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.946 -11.720 -6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.094 -14.130 -4.886 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.961 -13.766 -6.382 1.00 0.00 H new ATOM 567 N LEU A 39 8.863 -10.030 0.228 1.00 0.00 N ATOM 568 CA LEU A 39 9.557 -8.899 0.834 1.00 0.00 C ATOM 569 C LEU A 39 11.020 -8.865 0.403 1.00 0.00 C ATOM 570 O LEU A 39 11.547 -7.813 0.040 1.00 0.00 O ATOM 571 CB LEU A 39 9.464 -8.974 2.359 1.00 0.00 C ATOM 572 CG LEU A 39 8.229 -8.329 2.988 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.125 -6.867 2.582 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.970 -9.086 2.591 1.00 0.00 C ATOM 0 H LEU A 39 8.355 -10.616 0.890 1.00 0.00 H new ATOM 0 HA LEU A 39 9.075 -7.983 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.491 -10.023 2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.351 -8.501 2.781 1.00 0.00 H new ATOM 0 HG LEU A 39 8.330 -8.377 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.240 -6.425 3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.013 -6.332 2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.047 -6.795 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.101 -8.612 3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.863 -9.071 1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.043 -10.118 2.934 1.00 0.00 H new ATOM 586 N LYS A 40 11.671 -10.022 0.445 1.00 0.00 N ATOM 587 CA LYS A 40 13.072 -10.127 0.056 1.00 0.00 C ATOM 588 C LYS A 40 13.316 -9.450 -1.289 1.00 0.00 C ATOM 589 O LYS A 40 14.269 -8.688 -1.447 1.00 0.00 O ATOM 590 CB LYS A 40 13.494 -11.597 -0.018 1.00 0.00 C ATOM 591 CG LYS A 40 13.791 -12.213 1.339 1.00 0.00 C ATOM 592 CD LYS A 40 14.098 -13.696 1.222 1.00 0.00 C ATOM 593 CE LYS A 40 15.468 -13.935 0.607 1.00 0.00 C ATOM 594 NZ LYS A 40 15.976 -15.304 0.899 1.00 0.00 N ATOM 0 H LYS A 40 11.250 -10.901 0.745 1.00 0.00 H new ATOM 0 HA LYS A 40 13.671 -9.620 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.703 -12.170 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.380 -11.681 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.638 -11.700 1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.937 -12.068 2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.056 -14.156 2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.335 -14.180 0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.412 -13.791 -0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.172 -13.197 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.912 -15.427 0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.054 -15.433 1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.317 -16.009 0.511 1.00 0.00 H new ATOM 608 N GLY A 41 12.447 -9.731 -2.255 1.00 0.00 N ATOM 609 CA GLY A 41 12.585 -9.140 -3.573 1.00 0.00 C ATOM 610 C GLY A 41 12.487 -7.628 -3.543 1.00 0.00 C ATOM 611 O GLY A 41 13.468 -6.929 -3.802 1.00 0.00 O ATOM 0 H GLY A 41 11.649 -10.358 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.545 -9.430 -3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.811 -9.538 -4.229 1.00 0.00 H new ATOM 615 N LEU A 42 11.301 -7.119 -3.226 1.00 0.00 N ATOM 616 CA LEU A 42 11.078 -5.679 -3.165 1.00 0.00 C ATOM 617 C LEU A 42 12.174 -4.992 -2.356 1.00 0.00 C ATOM 618 O LEU A 42 12.612 -3.892 -2.695 1.00 0.00 O ATOM 619 CB LEU A 42 9.711 -5.381 -2.547 1.00 0.00 C ATOM 620 CG LEU A 42 8.507 -5.529 -3.479 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.209 -5.408 -2.696 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.561 -4.491 -4.590 1.00 0.00 C ATOM 0 H LEU A 42 10.479 -7.682 -3.007 1.00 0.00 H new ATOM 0 HA LEU A 42 11.104 -5.289 -4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.568 -6.044 -1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.723 -4.362 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 42 8.543 -6.519 -3.933 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.363 -5.516 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.167 -6.190 -1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.165 -4.432 -2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.697 -4.612 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.550 -3.492 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.475 -4.625 -5.169 1.00 0.00 H new ATOM 634 N SER A 43 12.615 -5.649 -1.288 1.00 0.00 N ATOM 635 CA SER A 43 13.659 -5.101 -0.431 1.00 0.00 C ATOM 636 C SER A 43 14.860 -4.652 -1.257 1.00 0.00 C ATOM 637 O SER A 43 15.467 -3.617 -0.981 1.00 0.00 O ATOM 638 CB SER A 43 14.097 -6.140 0.603 1.00 0.00 C ATOM 639 OG SER A 43 15.354 -5.804 1.163 1.00 0.00 O ATOM 0 H SER A 43 12.265 -6.562 -0.996 1.00 0.00 H new ATOM 0 HA SER A 43 13.251 -4.233 0.087 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.350 -6.208 1.394 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.155 -7.122 0.134 1.00 0.00 H new ATOM 0 HG SER A 43 15.346 -4.866 1.447 1.00 0.00 H new ATOM 645 N LYS A 44 15.199 -5.439 -2.272 1.00 0.00 N ATOM 646 CA LYS A 44 16.327 -5.124 -3.142 1.00 0.00 C ATOM 647 C LYS A 44 15.911 -4.155 -4.243 1.00 0.00 C ATOM 648 O LYS A 44 16.575 -3.145 -4.477 1.00 0.00 O ATOM 649 CB LYS A 44 16.893 -6.404 -3.761 1.00 0.00 C ATOM 650 CG LYS A 44 18.025 -6.156 -4.742 1.00 0.00 C ATOM 651 CD LYS A 44 19.360 -6.016 -4.030 1.00 0.00 C ATOM 652 CE LYS A 44 19.656 -4.565 -3.681 1.00 0.00 C ATOM 653 NZ LYS A 44 20.402 -3.874 -4.769 1.00 0.00 N ATOM 0 H LYS A 44 14.709 -6.300 -2.513 1.00 0.00 H new ATOM 0 HA LYS A 44 17.099 -4.648 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.251 -7.056 -2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.091 -6.936 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.077 -6.979 -5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.820 -5.251 -5.314 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.353 -6.616 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 44 20.155 -6.408 -4.664 1.00 0.00 H new ATOM 0 HE2 LYS A 44 18.720 -4.039 -3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.237 -4.524 -2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 20.584 -2.888 -4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 21.306 -4.361 -4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.837 -3.890 -5.642 1.00 0.00 H new ATOM 667 N GLN A 45 14.808 -4.469 -4.916 1.00 0.00 N ATOM 668 CA GLN A 45 14.304 -3.624 -5.992 1.00 0.00 C ATOM 669 C GLN A 45 14.278 -2.159 -5.568 1.00 0.00 C ATOM 670 O GLN A 45 14.783 -1.287 -6.276 1.00 0.00 O ATOM 671 CB GLN A 45 12.902 -4.073 -6.407 1.00 0.00 C ATOM 672 CG GLN A 45 12.261 -3.176 -7.454 1.00 0.00 C ATOM 673 CD GLN A 45 10.746 -3.206 -7.400 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.125 -2.456 -6.647 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.143 -4.076 -8.202 1.00 0.00 N ATOM 0 H GLN A 45 14.247 -5.302 -4.735 1.00 0.00 H new ATOM 0 HA GLN A 45 14.977 -3.724 -6.844 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.955 -5.090 -6.795 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.263 -4.102 -5.525 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.606 -2.152 -7.310 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.592 -3.487 -8.445 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.698 -4.679 -8.810 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.125 -4.142 -8.210 1.00 0.00 H new ATOM 684 N LEU A 46 13.685 -1.895 -4.409 1.00 0.00 N ATOM 685 CA LEU A 46 13.592 -0.535 -3.889 1.00 0.00 C ATOM 686 C LEU A 46 14.594 -0.313 -2.761 1.00 0.00 C ATOM 687 O LEU A 46 14.433 0.594 -1.944 1.00 0.00 O ATOM 688 CB LEU A 46 12.174 -0.255 -3.390 1.00 0.00 C ATOM 689 CG LEU A 46 11.062 -0.356 -4.434 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.758 -0.794 -3.785 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.882 0.974 -5.152 1.00 0.00 C ATOM 0 H LEU A 46 13.261 -2.605 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 46 13.828 0.154 -4.700 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.951 -0.952 -2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.153 0.747 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 46 11.348 -1.108 -5.170 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.978 -0.860 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.894 -1.769 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.466 -0.067 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.086 0.883 -5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.619 1.745 -4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.812 1.247 -5.651 1.00 0.00 H new ATOM 703 N ASP A 47 15.629 -1.145 -2.724 1.00 0.00 N ATOM 704 CA ASP A 47 16.660 -1.038 -1.698 1.00 0.00 C ATOM 705 C ASP A 47 16.046 -0.694 -0.344 1.00 0.00 C ATOM 706 O ASP A 47 16.554 0.162 0.379 1.00 0.00 O ATOM 707 CB ASP A 47 17.690 0.022 -2.089 1.00 0.00 C ATOM 708 CG ASP A 47 18.346 -0.272 -3.423 1.00 0.00 C ATOM 709 OD1 ASP A 47 17.618 -0.377 -4.433 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.588 -0.398 -3.458 1.00 0.00 O ATOM 0 H ASP A 47 15.776 -1.901 -3.393 1.00 0.00 H new ATOM 0 HA ASP A 47 17.158 -2.004 -1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.205 0.997 -2.133 1.00 0.00 H new ATOM 0 HB3 ASP A 47 18.456 0.082 -1.316 1.00 0.00 H new ATOM 715 N TRP A 48 14.950 -1.367 -0.010 1.00 0.00 N ATOM 716 CA TRP A 48 14.266 -1.131 1.257 1.00 0.00 C ATOM 717 C TRP A 48 14.527 -2.270 2.236 1.00 0.00 C ATOM 718 O TRP A 48 15.309 -3.177 1.954 1.00 0.00 O ATOM 719 CB TRP A 48 12.762 -0.975 1.026 1.00 0.00 C ATOM 720 CG TRP A 48 12.344 0.443 0.775 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.152 1.484 0.418 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.018 0.974 0.866 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.407 2.631 0.280 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.095 2.344 0.549 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.772 0.425 1.182 1.00 0.00 C ATOM 726 CZ2 TRP A 48 9.974 3.170 0.540 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.661 1.246 1.173 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.767 2.606 0.854 1.00 0.00 C ATOM 0 H TRP A 48 14.517 -2.079 -0.598 1.00 0.00 H new ATOM 0 HA TRP A 48 14.658 -0.210 1.688 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.466 -1.589 0.176 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.227 -1.356 1.896 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.219 1.416 0.266 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.772 3.547 0.020 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.679 -0.622 1.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.054 4.219 0.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.694 0.832 1.416 1.00 0.00 H new ATOM 0 HH2 TRP A 48 7.879 3.221 0.856 1.00 0.00 H new ATOM 739 N SER A 49 13.867 -2.216 3.389 1.00 0.00 N ATOM 740 CA SER A 49 14.031 -3.242 4.412 1.00 0.00 C ATOM 741 C SER A 49 12.736 -4.025 4.609 1.00 0.00 C ATOM 742 O SER A 49 11.648 -3.450 4.638 1.00 0.00 O ATOM 743 CB SER A 49 14.463 -2.608 5.736 1.00 0.00 C ATOM 744 OG SER A 49 15.635 -1.830 5.570 1.00 0.00 O ATOM 0 H SER A 49 13.214 -1.473 3.638 1.00 0.00 H new ATOM 0 HA SER A 49 14.806 -3.932 4.078 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.659 -1.982 6.123 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.643 -3.389 6.475 1.00 0.00 H new ATOM 0 HG SER A 49 15.889 -1.434 6.430 1.00 0.00 H new ATOM 750 N VAL A 50 12.862 -5.341 4.743 1.00 0.00 N ATOM 751 CA VAL A 50 11.704 -6.205 4.938 1.00 0.00 C ATOM 752 C VAL A 50 10.692 -5.562 5.879 1.00 0.00 C ATOM 753 O VAL A 50 9.492 -5.821 5.789 1.00 0.00 O ATOM 754 CB VAL A 50 12.115 -7.577 5.504 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.887 -7.409 6.804 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.891 -8.456 5.710 1.00 0.00 C ATOM 0 H VAL A 50 13.755 -5.833 4.720 1.00 0.00 H new ATOM 0 HA VAL A 50 11.247 -6.347 3.959 1.00 0.00 H new ATOM 0 HB VAL A 50 12.769 -8.068 4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.169 -8.389 7.189 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.785 -6.819 6.620 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.261 -6.898 7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.200 -9.422 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.210 -7.973 6.411 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.385 -8.604 4.756 1.00 0.00 H new ATOM 766 N ARG A 51 11.184 -4.721 6.784 1.00 0.00 N ATOM 767 CA ARG A 51 10.322 -4.041 7.743 1.00 0.00 C ATOM 768 C ARG A 51 9.618 -2.853 7.095 1.00 0.00 C ATOM 769 O ARG A 51 8.389 -2.790 7.058 1.00 0.00 O ATOM 770 CB ARG A 51 11.138 -3.568 8.948 1.00 0.00 C ATOM 771 CG ARG A 51 11.826 -4.697 9.698 1.00 0.00 C ATOM 772 CD ARG A 51 10.831 -5.517 10.505 1.00 0.00 C ATOM 773 NE ARG A 51 11.488 -6.310 11.540 1.00 0.00 N ATOM 774 CZ ARG A 51 12.085 -5.781 12.603 1.00 0.00 C ATOM 775 NH1 ARG A 51 12.108 -4.466 12.769 1.00 0.00 N ATOM 776 NH2 ARG A 51 12.661 -6.569 13.502 1.00 0.00 N ATOM 0 H ARG A 51 12.175 -4.495 6.873 1.00 0.00 H new ATOM 0 HA ARG A 51 9.566 -4.750 8.080 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.891 -2.856 8.610 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.481 -3.035 9.635 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.343 -5.344 8.989 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.584 -4.284 10.364 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.102 -4.851 10.967 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.280 -6.178 9.837 1.00 0.00 H new ATOM 0 HE ARG A 51 11.489 -7.325 11.442 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.667 -3.857 12.080 1.00 0.00 H new ATOM 0 HH12 ARG A 51 12.567 -4.063 13.586 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.646 -7.581 13.377 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.119 -6.162 14.318 1.00 0.00 H new ATOM 790 N LYS A 52 10.405 -1.911 6.584 1.00 0.00 N ATOM 791 CA LYS A 52 9.858 -0.725 5.936 1.00 0.00 C ATOM 792 C LYS A 52 8.797 -1.107 4.909 1.00 0.00 C ATOM 793 O LYS A 52 7.706 -0.537 4.889 1.00 0.00 O ATOM 794 CB LYS A 52 10.976 0.072 5.260 1.00 0.00 C ATOM 795 CG LYS A 52 10.602 1.515 4.968 1.00 0.00 C ATOM 796 CD LYS A 52 11.794 2.307 4.458 1.00 0.00 C ATOM 797 CE LYS A 52 11.478 3.792 4.365 1.00 0.00 C ATOM 798 NZ LYS A 52 12.713 4.616 4.246 1.00 0.00 N ATOM 0 H LYS A 52 11.424 -1.947 6.606 1.00 0.00 H new ATOM 0 HA LYS A 52 9.390 -0.105 6.701 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.859 0.056 5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.249 -0.420 4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.802 1.542 4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.214 1.982 5.873 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.644 2.156 5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.087 1.934 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.836 3.973 3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.919 4.100 5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.455 5.622 4.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.314 4.463 5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.233 4.340 3.389 1.00 0.00 H new ATOM 812 N ILE A 53 9.125 -2.074 4.058 1.00 0.00 N ATOM 813 CA ILE A 53 8.199 -2.532 3.030 1.00 0.00 C ATOM 814 C ILE A 53 6.854 -2.921 3.635 1.00 0.00 C ATOM 815 O ILE A 53 5.801 -2.620 3.076 1.00 0.00 O ATOM 816 CB ILE A 53 8.768 -3.735 2.256 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.154 -3.402 1.700 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.824 -4.137 1.132 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.773 -4.529 0.903 1.00 0.00 C ATOM 0 H ILE A 53 10.025 -2.555 4.060 1.00 0.00 H new ATOM 0 HA ILE A 53 8.057 -1.700 2.340 1.00 0.00 H new ATOM 0 HB ILE A 53 8.864 -4.577 2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.079 -2.518 1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.816 -3.146 2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.240 -4.989 0.594 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.855 -4.410 1.551 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.699 -3.300 0.445 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.754 -4.222 0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.880 -5.408 1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.132 -4.770 0.055 1.00 0.00 H new ATOM 831 N GLN A 54 6.900 -3.591 4.783 1.00 0.00 N ATOM 832 CA GLN A 54 5.684 -4.021 5.464 1.00 0.00 C ATOM 833 C GLN A 54 4.875 -2.820 5.943 1.00 0.00 C ATOM 834 O GLN A 54 3.644 -2.844 5.930 1.00 0.00 O ATOM 835 CB GLN A 54 6.031 -4.922 6.650 1.00 0.00 C ATOM 836 CG GLN A 54 6.337 -6.358 6.255 1.00 0.00 C ATOM 837 CD GLN A 54 6.012 -7.348 7.355 1.00 0.00 C ATOM 838 OE1 GLN A 54 5.112 -7.121 8.165 1.00 0.00 O ATOM 839 NE2 GLN A 54 6.744 -8.455 7.391 1.00 0.00 N ATOM 0 H GLN A 54 7.764 -3.847 5.260 1.00 0.00 H new ATOM 0 HA GLN A 54 5.079 -4.584 4.753 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.893 -4.506 7.171 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.199 -4.917 7.355 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.768 -6.614 5.361 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.392 -6.442 5.996 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.480 -8.603 6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.571 -9.158 8.109 1.00 0.00 H new ATOM 848 N CYS A 55 5.574 -1.772 6.364 1.00 0.00 N ATOM 849 CA CYS A 55 4.921 -0.561 6.849 1.00 0.00 C ATOM 850 C CYS A 55 4.192 0.153 5.715 1.00 0.00 C ATOM 851 O CYS A 55 3.210 0.860 5.944 1.00 0.00 O ATOM 852 CB CYS A 55 5.947 0.379 7.483 1.00 0.00 C ATOM 853 SG CYS A 55 6.169 0.136 9.261 1.00 0.00 S ATOM 0 H CYS A 55 6.593 -1.736 6.379 1.00 0.00 H new ATOM 0 HA CYS A 55 4.190 -0.849 7.604 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.907 0.241 6.985 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.640 1.409 7.303 1.00 0.00 H new ATOM 0 HG CYS A 55 7.057 0.975 9.706 1.00 0.00 H new ATOM 859 N TRP A 56 4.679 -0.034 4.495 1.00 0.00 N ATOM 860 CA TRP A 56 4.075 0.594 3.325 1.00 0.00 C ATOM 861 C TRP A 56 2.792 -0.125 2.923 1.00 0.00 C ATOM 862 O TRP A 56 1.758 0.506 2.703 1.00 0.00 O ATOM 863 CB TRP A 56 5.061 0.598 2.156 1.00 0.00 C ATOM 864 CG TRP A 56 4.563 1.356 0.962 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.933 2.612 0.576 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.603 0.905 0.000 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.261 2.970 -0.567 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.440 1.939 -0.942 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.868 -0.273 -0.159 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.570 1.830 -2.024 1.00 0.00 C ATOM 871 CZ3 TRP A 56 2.005 -0.380 -1.233 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.863 0.666 -2.155 1.00 0.00 C ATOM 0 H TRP A 56 5.491 -0.616 4.289 1.00 0.00 H new ATOM 0 HA TRP A 56 3.826 1.623 3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 56 6.004 1.034 2.487 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.270 -0.431 1.863 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.649 3.233 1.094 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.357 3.859 -1.057 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.973 -1.085 0.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.457 2.636 -2.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.430 -1.285 -1.364 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.182 0.551 -2.985 1.00 0.00 H new ATOM 883 N PHE A 57 2.866 -1.448 2.829 1.00 0.00 N ATOM 884 CA PHE A 57 1.710 -2.253 2.452 1.00 0.00 C ATOM 885 C PHE A 57 0.552 -2.031 3.421 1.00 0.00 C ATOM 886 O PHE A 57 -0.611 -1.997 3.019 1.00 0.00 O ATOM 887 CB PHE A 57 2.084 -3.737 2.419 1.00 0.00 C ATOM 888 CG PHE A 57 2.587 -4.198 1.081 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.701 -4.532 0.070 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.947 -4.297 0.834 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.162 -4.958 -1.162 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.414 -4.722 -0.395 1.00 0.00 C ATOM 893 CZ PHE A 57 3.520 -5.052 -1.395 1.00 0.00 C ATOM 0 H PHE A 57 3.714 -1.986 3.009 1.00 0.00 H new ATOM 0 HA PHE A 57 1.392 -1.943 1.457 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.849 -3.928 3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.212 -4.330 2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.638 -4.459 0.246 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.651 -4.039 1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.461 -5.217 -1.941 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.477 -4.796 -0.574 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.882 -5.383 -2.357 1.00 0.00 H new ATOM 903 N ARG A 58 0.880 -1.879 4.700 1.00 0.00 N ATOM 904 CA ARG A 58 -0.131 -1.662 5.728 1.00 0.00 C ATOM 905 C ARG A 58 -0.862 -0.342 5.500 1.00 0.00 C ATOM 906 O ARG A 58 -2.087 -0.272 5.605 1.00 0.00 O ATOM 907 CB ARG A 58 0.512 -1.668 7.116 1.00 0.00 C ATOM 908 CG ARG A 58 -0.411 -1.174 8.217 1.00 0.00 C ATOM 909 CD ARG A 58 0.045 -1.658 9.585 1.00 0.00 C ATOM 910 NE ARG A 58 0.997 -0.737 10.201 1.00 0.00 N ATOM 911 CZ ARG A 58 1.521 -0.921 11.408 1.00 0.00 C ATOM 912 NH1 ARG A 58 1.187 -1.986 12.124 1.00 0.00 N ATOM 913 NH2 ARG A 58 2.381 -0.039 11.901 1.00 0.00 N ATOM 0 H ARG A 58 1.838 -1.902 5.049 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.855 -2.475 5.668 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.836 -2.682 7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.406 -1.044 7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.441 -0.084 8.207 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.426 -1.523 8.026 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.821 -1.773 10.236 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.504 -2.642 9.487 1.00 0.00 H new ATOM 0 HE ARG A 58 1.275 0.092 9.676 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.526 -2.666 11.748 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.591 -2.125 13.050 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.640 0.781 11.353 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.783 -0.181 12.828 1.00 0.00 H new ATOM 927 N HIS A 59 -0.102 0.704 5.189 1.00 0.00 N ATOM 928 CA HIS A 59 -0.677 2.022 4.947 1.00 0.00 C ATOM 929 C HIS A 59 -1.599 1.997 3.732 1.00 0.00 C ATOM 930 O HIS A 59 -2.697 2.553 3.762 1.00 0.00 O ATOM 931 CB HIS A 59 0.431 3.055 4.739 1.00 0.00 C ATOM 932 CG HIS A 59 0.051 4.436 5.176 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.969 5.363 5.624 1.00 0.00 N ATOM 934 CD2 HIS A 59 -1.155 5.047 5.231 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.344 6.484 5.936 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.947 6.319 5.706 1.00 0.00 N ATOM 0 H HIS A 59 0.913 0.664 5.099 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.264 2.301 5.822 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.318 2.740 5.288 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.701 3.078 3.683 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.105 4.615 4.953 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.809 7.382 6.315 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.671 7.022 5.857 1.00 0.00 H new