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= -11.9! C(o=-12!,f=-13!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 148:sc= -0.269 (180deg=-1.59!) USER MOD Single : A 43 SER OG : rot 39:sc= 0.698 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.39 K(o=-1.4,f=-0.4) USER MOD Single : A 49 SER OG : rot 180:sc= -0.235 USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0469) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.312 X(o=-0.31,f=0.034) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.425 8.679 -0.615 1.00 0.00 N ATOM 204 CA VAL A 17 2.961 8.102 0.613 1.00 0.00 C ATOM 205 C VAL A 17 4.461 7.860 0.498 1.00 0.00 C ATOM 206 O VAL A 17 5.235 8.282 1.357 1.00 0.00 O ATOM 207 CB VAL A 17 2.263 6.773 0.959 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.784 7.002 1.230 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.458 5.762 -0.160 1.00 0.00 C ATOM 0 HA VAL A 17 2.773 8.822 1.409 1.00 0.00 H new ATOM 0 HB VAL A 17 2.716 6.370 1.865 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.307 6.052 1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.670 7.690 2.068 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.313 7.428 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.958 4.829 0.101 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.033 6.155 -1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.523 5.576 -0.301 1.00 0.00 H new ATOM 219 N GLU A 18 4.865 7.180 -0.570 1.00 0.00 N ATOM 220 CA GLU A 18 6.275 6.882 -0.797 1.00 0.00 C ATOM 221 C GLU A 18 6.513 6.448 -2.241 1.00 0.00 C ATOM 222 O GLU A 18 5.592 6.058 -2.959 1.00 0.00 O ATOM 223 CB GLU A 18 6.748 5.787 0.161 1.00 0.00 C ATOM 224 CG GLU A 18 7.297 6.322 1.473 1.00 0.00 C ATOM 225 CD GLU A 18 8.213 7.514 1.279 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.709 8.657 1.287 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.434 7.306 1.119 1.00 0.00 O ATOM 0 H GLU A 18 4.237 6.825 -1.291 1.00 0.00 H new ATOM 0 HA GLU A 18 6.847 7.790 -0.610 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.915 5.116 0.372 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.519 5.194 -0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.468 6.607 2.120 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.842 5.529 1.985 1.00 0.00 H new ATOM 234 N PRO A 19 7.780 6.517 -2.677 1.00 0.00 N ATOM 235 CA PRO A 19 8.170 6.136 -4.038 1.00 0.00 C ATOM 236 C PRO A 19 8.069 4.632 -4.270 1.00 0.00 C ATOM 237 O PRO A 19 8.418 4.135 -5.340 1.00 0.00 O ATOM 238 CB PRO A 19 9.628 6.594 -4.130 1.00 0.00 C ATOM 239 CG PRO A 19 10.114 6.598 -2.722 1.00 0.00 C ATOM 240 CD PRO A 19 8.928 6.972 -1.876 1.00 0.00 C ATOM 0 HA PRO A 19 7.520 6.584 -4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.217 5.918 -4.750 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.704 7.585 -4.578 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.501 5.619 -2.440 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.927 7.312 -2.592 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.958 6.482 -0.903 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.889 8.046 -1.691 1.00 0.00 H new ATOM 248 N ASN A 20 7.588 3.913 -3.261 1.00 0.00 N ATOM 249 CA ASN A 20 7.441 2.465 -3.356 1.00 0.00 C ATOM 250 C ASN A 20 6.127 2.095 -4.037 1.00 0.00 C ATOM 251 O ASN A 20 5.601 1.000 -3.840 1.00 0.00 O ATOM 252 CB ASN A 20 7.503 1.833 -1.964 1.00 0.00 C ATOM 253 CG ASN A 20 8.925 1.536 -1.527 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.231 0.429 -1.084 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.801 2.526 -1.649 1.00 0.00 N ATOM 0 H ASN A 20 7.293 4.309 -2.368 1.00 0.00 H new ATOM 0 HA ASN A 20 8.263 2.080 -3.959 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.036 2.504 -1.242 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.924 0.909 -1.961 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.772 2.385 -1.370 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.503 3.428 -2.021 1.00 0.00 H new ATOM 262 N ASP A 21 5.603 3.016 -4.839 1.00 0.00 N ATOM 263 CA ASP A 21 4.351 2.787 -5.551 1.00 0.00 C ATOM 264 C ASP A 21 4.310 1.379 -6.138 1.00 0.00 C ATOM 265 O ASP A 21 3.278 0.709 -6.101 1.00 0.00 O ATOM 266 CB ASP A 21 4.175 3.822 -6.662 1.00 0.00 C ATOM 267 CG ASP A 21 3.047 3.467 -7.611 1.00 0.00 C ATOM 268 OD1 ASP A 21 1.872 3.579 -7.203 1.00 0.00 O ATOM 269 OD2 ASP A 21 3.339 3.079 -8.761 1.00 0.00 O ATOM 0 H ASP A 21 6.026 3.928 -5.012 1.00 0.00 H new ATOM 0 HA ASP A 21 3.532 2.888 -4.839 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.979 4.798 -6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.105 3.909 -7.224 1.00 0.00 H new ATOM 274 N THR A 22 5.440 0.937 -6.682 1.00 0.00 N ATOM 275 CA THR A 22 5.532 -0.389 -7.279 1.00 0.00 C ATOM 276 C THR A 22 4.674 -1.395 -6.521 1.00 0.00 C ATOM 277 O THR A 22 4.088 -2.300 -7.116 1.00 0.00 O ATOM 278 CB THR A 22 6.988 -0.892 -7.307 1.00 0.00 C ATOM 279 OG1 THR A 22 7.724 -0.206 -8.326 1.00 0.00 O ATOM 280 CG2 THR A 22 7.038 -2.391 -7.561 1.00 0.00 C ATOM 0 H THR A 22 6.304 1.478 -6.721 1.00 0.00 H new ATOM 0 HA THR A 22 5.165 -0.301 -8.302 1.00 0.00 H new ATOM 0 HB THR A 22 7.438 -0.689 -6.335 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.649 -0.530 -8.336 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.076 -2.723 -7.576 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.502 -2.912 -6.768 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.572 -2.613 -8.521 1.00 0.00 H new ATOM 288 N LEU A 23 4.603 -1.231 -5.204 1.00 0.00 N ATOM 289 CA LEU A 23 3.815 -2.126 -4.364 1.00 0.00 C ATOM 290 C LEU A 23 2.327 -1.992 -4.672 1.00 0.00 C ATOM 291 O LEU A 23 1.627 -2.990 -4.839 1.00 0.00 O ATOM 292 CB LEU A 23 4.069 -1.825 -2.886 1.00 0.00 C ATOM 293 CG LEU A 23 5.360 -2.396 -2.297 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.532 -2.139 -3.232 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.630 -1.798 -0.924 1.00 0.00 C ATOM 0 H LEU A 23 5.081 -0.487 -4.696 1.00 0.00 H new ATOM 0 HA LEU A 23 4.122 -3.150 -4.579 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.080 -0.743 -2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.228 -2.209 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 23 5.240 -3.474 -2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.442 -2.552 -2.797 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.341 -2.615 -4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.654 -1.065 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.552 -2.216 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.729 -0.716 -1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.802 -2.033 -0.255 1.00 0.00 H new ATOM 307 N GLU A 24 1.852 -0.753 -4.748 1.00 0.00 N ATOM 308 CA GLU A 24 0.448 -0.490 -5.039 1.00 0.00 C ATOM 309 C GLU A 24 -0.096 -1.494 -6.051 1.00 0.00 C ATOM 310 O GLU A 24 -1.244 -1.930 -5.956 1.00 0.00 O ATOM 311 CB GLU A 24 0.272 0.933 -5.572 1.00 0.00 C ATOM 312 CG GLU A 24 -1.126 1.220 -6.093 1.00 0.00 C ATOM 313 CD GLU A 24 -1.153 2.356 -7.097 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.990 3.521 -6.679 1.00 0.00 O ATOM 315 OE2 GLU A 24 -1.337 2.079 -8.301 1.00 0.00 O ATOM 0 H GLU A 24 2.419 0.084 -4.612 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.114 -0.595 -4.111 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.507 1.641 -4.777 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.991 1.103 -6.373 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.528 0.320 -6.558 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.779 1.465 -5.255 1.00 0.00 H new ATOM 322 N LYS A 25 0.737 -1.858 -7.020 1.00 0.00 N ATOM 323 CA LYS A 25 0.342 -2.812 -8.050 1.00 0.00 C ATOM 324 C LYS A 25 0.310 -4.232 -7.494 1.00 0.00 C ATOM 325 O LYS A 25 -0.753 -4.841 -7.380 1.00 0.00 O ATOM 326 CB LYS A 25 1.306 -2.739 -9.237 1.00 0.00 C ATOM 327 CG LYS A 25 0.767 -3.391 -10.499 1.00 0.00 C ATOM 328 CD LYS A 25 1.800 -3.386 -11.614 1.00 0.00 C ATOM 329 CE LYS A 25 1.204 -3.870 -12.927 1.00 0.00 C ATOM 330 NZ LYS A 25 0.408 -2.808 -13.600 1.00 0.00 N ATOM 0 H LYS A 25 1.690 -1.507 -7.114 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.661 -2.551 -8.387 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.533 -1.694 -9.446 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.245 -3.220 -8.962 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.470 -4.417 -10.281 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.128 -2.863 -10.829 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.194 -2.378 -11.742 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.639 -4.024 -11.337 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.005 -4.199 -13.590 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.569 -4.736 -12.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.019 -3.178 -14.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.371 -2.512 -12.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.019 -1.991 -13.802 1.00 0.00 H new ATOM 344 N VAL A 26 1.483 -4.754 -7.148 1.00 0.00 N ATOM 345 CA VAL A 26 1.589 -6.101 -6.602 1.00 0.00 C ATOM 346 C VAL A 26 0.488 -6.368 -5.581 1.00 0.00 C ATOM 347 O VAL A 26 -0.049 -7.473 -5.505 1.00 0.00 O ATOM 348 CB VAL A 26 2.959 -6.330 -5.935 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.895 -5.994 -4.453 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.419 -7.765 -6.146 1.00 0.00 C ATOM 0 H VAL A 26 2.373 -4.264 -7.236 1.00 0.00 H new ATOM 0 HA VAL A 26 1.480 -6.791 -7.438 1.00 0.00 H new ATOM 0 HB VAL A 26 3.687 -5.666 -6.401 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.872 -6.162 -3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.612 -4.949 -4.329 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.155 -6.630 -3.967 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.388 -7.910 -5.669 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.692 -8.448 -5.707 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.507 -7.966 -7.214 1.00 0.00 H new ATOM 360 N PHE A 27 0.156 -5.348 -4.797 1.00 0.00 N ATOM 361 CA PHE A 27 -0.880 -5.471 -3.779 1.00 0.00 C ATOM 362 C PHE A 27 -2.159 -6.055 -4.373 1.00 0.00 C ATOM 363 O PHE A 27 -2.760 -6.968 -3.807 1.00 0.00 O ATOM 364 CB PHE A 27 -1.173 -4.107 -3.150 1.00 0.00 C ATOM 365 CG PHE A 27 -2.455 -4.070 -2.369 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.673 -3.943 -3.017 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.443 -4.163 -0.987 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.855 -3.908 -2.301 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.621 -4.129 -0.265 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.829 -4.002 -0.923 1.00 0.00 C ATOM 0 H PHE A 27 0.590 -4.426 -4.847 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.516 -6.148 -3.006 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.348 -3.835 -2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.215 -3.354 -3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.699 -3.870 -4.094 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.502 -4.263 -0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.798 -3.807 -2.818 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.597 -4.202 0.812 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.751 -3.976 -0.361 1.00 0.00 H new ATOM 380 N VAL A 28 -2.570 -5.520 -5.519 1.00 0.00 N ATOM 381 CA VAL A 28 -3.776 -5.987 -6.191 1.00 0.00 C ATOM 382 C VAL A 28 -3.432 -6.801 -7.434 1.00 0.00 C ATOM 383 O VAL A 28 -4.314 -7.173 -8.208 1.00 0.00 O ATOM 384 CB VAL A 28 -4.684 -4.811 -6.596 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.913 -3.806 -7.439 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.909 -5.316 -7.343 1.00 0.00 C ATOM 0 H VAL A 28 -2.085 -4.763 -6.001 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.309 -6.620 -5.481 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.021 -4.307 -5.690 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.571 -2.982 -7.716 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.070 -3.420 -6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.544 -4.295 -8.341 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.539 -4.471 -7.621 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.594 -5.846 -8.242 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.473 -5.993 -6.702 1.00 0.00 H new ATOM 396 N SER A 29 -2.145 -7.074 -7.619 1.00 0.00 N ATOM 397 CA SER A 29 -1.683 -7.841 -8.770 1.00 0.00 C ATOM 398 C SER A 29 -1.362 -9.278 -8.371 1.00 0.00 C ATOM 399 O SER A 29 -1.797 -10.227 -9.023 1.00 0.00 O ATOM 400 CB SER A 29 -0.448 -7.182 -9.386 1.00 0.00 C ATOM 401 OG SER A 29 -0.383 -7.424 -10.781 1.00 0.00 O ATOM 0 H SER A 29 -1.403 -6.775 -6.986 1.00 0.00 H new ATOM 0 HA SER A 29 -2.483 -7.858 -9.510 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.474 -6.108 -9.201 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.451 -7.566 -8.905 1.00 0.00 H new ATOM 0 HG SER A 29 0.414 -6.991 -11.151 1.00 0.00 H new ATOM 407 N VAL A 30 -0.597 -9.430 -7.295 1.00 0.00 N ATOM 408 CA VAL A 30 -0.217 -10.750 -6.807 1.00 0.00 C ATOM 409 C VAL A 30 -0.905 -11.066 -5.483 1.00 0.00 C ATOM 410 O VAL A 30 -1.461 -12.150 -5.302 1.00 0.00 O ATOM 411 CB VAL A 30 1.307 -10.863 -6.620 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.036 -10.318 -7.839 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.744 -10.134 -5.358 1.00 0.00 C ATOM 0 H VAL A 30 -0.228 -8.655 -6.744 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.537 -11.469 -7.561 1.00 0.00 H new ATOM 0 HB VAL A 30 1.565 -11.916 -6.512 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.112 -10.406 -7.689 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.745 -10.887 -8.722 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.774 -9.270 -7.981 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.824 -10.224 -5.241 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.474 -9.081 -5.434 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.248 -10.574 -4.493 1.00 0.00 H new ATOM 423 N THR A 31 -0.864 -10.112 -4.559 1.00 0.00 N ATOM 424 CA THR A 31 -1.482 -10.287 -3.251 1.00 0.00 C ATOM 425 C THR A 31 -1.397 -9.008 -2.426 1.00 0.00 C ATOM 426 O THR A 31 -0.414 -8.271 -2.504 1.00 0.00 O ATOM 427 CB THR A 31 -0.820 -11.435 -2.466 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.566 -11.709 -1.275 1.00 0.00 O ATOM 429 CG2 THR A 31 0.615 -11.085 -2.102 1.00 0.00 C ATOM 0 H THR A 31 -0.409 -9.209 -4.693 1.00 0.00 H new ATOM 0 HA THR A 31 -2.529 -10.533 -3.427 1.00 0.00 H new ATOM 0 HB THR A 31 -0.811 -12.321 -3.101 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.139 -12.441 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.062 -11.911 -1.548 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.188 -10.906 -3.012 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.625 -10.187 -1.485 1.00 0.00 H new ATOM 437 N LYS A 32 -2.434 -8.750 -1.636 1.00 0.00 N ATOM 438 CA LYS A 32 -2.476 -7.560 -0.794 1.00 0.00 C ATOM 439 C LYS A 32 -1.563 -7.717 0.417 1.00 0.00 C ATOM 440 O LYS A 32 -0.909 -6.764 0.842 1.00 0.00 O ATOM 441 CB LYS A 32 -3.910 -7.287 -0.333 1.00 0.00 C ATOM 442 CG LYS A 32 -4.578 -8.487 0.316 1.00 0.00 C ATOM 443 CD LYS A 32 -5.966 -8.142 0.830 1.00 0.00 C ATOM 444 CE LYS A 32 -5.898 -7.263 2.070 1.00 0.00 C ATOM 445 NZ LYS A 32 -7.229 -7.122 2.723 1.00 0.00 N ATOM 0 H LYS A 32 -3.256 -9.349 -1.561 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.123 -6.715 -1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.904 -6.458 0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.504 -6.970 -1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.648 -9.300 -0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.962 -8.845 1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.527 -7.629 0.049 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.508 -9.059 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.189 -7.690 2.779 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.521 -6.277 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.141 -6.516 3.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.900 -6.691 2.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.577 -8.060 3.007 1.00 0.00 H new ATOM 459 N TYR A 33 -1.521 -8.925 0.968 1.00 0.00 N ATOM 460 CA TYR A 33 -0.687 -9.207 2.131 1.00 0.00 C ATOM 461 C TYR A 33 0.413 -10.205 1.784 1.00 0.00 C ATOM 462 O TYR A 33 0.300 -11.405 2.035 1.00 0.00 O ATOM 463 CB TYR A 33 -1.542 -9.750 3.277 1.00 0.00 C ATOM 464 CG TYR A 33 -2.189 -8.670 4.114 1.00 0.00 C ATOM 465 CD1 TYR A 33 -2.919 -7.648 3.522 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.072 -8.674 5.499 1.00 0.00 C ATOM 467 CE1 TYR A 33 -3.511 -6.659 4.283 1.00 0.00 C ATOM 468 CE2 TYR A 33 -2.662 -7.690 6.268 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.380 -6.684 5.656 1.00 0.00 C ATOM 470 OH TYR A 33 -3.970 -5.702 6.418 1.00 0.00 O ATOM 0 H TYR A 33 -2.055 -9.725 0.628 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.219 -8.274 2.446 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.319 -10.394 2.866 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.920 -10.372 3.920 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.026 -7.626 2.448 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.510 -9.460 5.982 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.073 -5.870 3.806 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.562 -7.708 7.343 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.783 -5.867 7.366 1.00 0.00 H new ATOM 480 N PRO A 34 1.505 -9.699 1.192 1.00 0.00 N ATOM 481 CA PRO A 34 2.648 -10.527 0.798 1.00 0.00 C ATOM 482 C PRO A 34 3.424 -11.054 2.001 1.00 0.00 C ATOM 483 O PRO A 34 3.246 -10.579 3.123 1.00 0.00 O ATOM 484 CB PRO A 34 3.516 -9.568 -0.020 1.00 0.00 C ATOM 485 CG PRO A 34 3.162 -8.212 0.484 1.00 0.00 C ATOM 486 CD PRO A 34 1.708 -8.278 0.862 1.00 0.00 C ATOM 0 HA PRO A 34 2.337 -11.416 0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.577 -9.778 0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.310 -9.660 -1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.777 -7.942 1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.332 -7.454 -0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.484 -7.632 1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.065 -7.960 0.041 1.00 0.00 H new ATOM 494 N ASP A 35 4.285 -12.036 1.760 1.00 0.00 N ATOM 495 CA ASP A 35 5.090 -12.626 2.824 1.00 0.00 C ATOM 496 C ASP A 35 6.576 -12.393 2.573 1.00 0.00 C ATOM 497 O ASP A 35 6.979 -12.023 1.471 1.00 0.00 O ATOM 498 CB ASP A 35 4.807 -14.125 2.935 1.00 0.00 C ATOM 499 CG ASP A 35 3.342 -14.454 2.730 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.829 -14.215 1.617 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.707 -14.952 3.684 1.00 0.00 O ATOM 0 H ASP A 35 4.444 -12.441 0.837 1.00 0.00 H new ATOM 0 HA ASP A 35 4.818 -12.143 3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.403 -14.660 2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.122 -14.480 3.916 1.00 0.00 H new ATOM 506 N GLU A 36 7.387 -12.612 3.604 1.00 0.00 N ATOM 507 CA GLU A 36 8.828 -12.423 3.495 1.00 0.00 C ATOM 508 C GLU A 36 9.335 -12.880 2.130 1.00 0.00 C ATOM 509 O GLU A 36 9.994 -12.124 1.415 1.00 0.00 O ATOM 510 CB GLU A 36 9.551 -13.193 4.603 1.00 0.00 C ATOM 511 CG GLU A 36 11.053 -12.963 4.624 1.00 0.00 C ATOM 512 CD GLU A 36 11.812 -14.124 5.236 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.267 -14.769 6.156 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.951 -14.387 4.796 1.00 0.00 O ATOM 0 H GLU A 36 7.070 -12.920 4.523 1.00 0.00 H new ATOM 0 HA GLU A 36 9.038 -11.359 3.604 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.134 -12.903 5.567 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.357 -14.258 4.480 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.406 -12.799 3.606 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.270 -12.055 5.187 1.00 0.00 H new ATOM 521 N LYS A 37 9.024 -14.121 1.775 1.00 0.00 N ATOM 522 CA LYS A 37 9.445 -14.681 0.496 1.00 0.00 C ATOM 523 C LYS A 37 9.449 -13.611 -0.591 1.00 0.00 C ATOM 524 O LYS A 37 10.451 -13.415 -1.279 1.00 0.00 O ATOM 525 CB LYS A 37 8.522 -15.832 0.090 1.00 0.00 C ATOM 526 CG LYS A 37 8.847 -17.145 0.781 1.00 0.00 C ATOM 527 CD LYS A 37 7.687 -18.122 0.695 1.00 0.00 C ATOM 528 CE LYS A 37 7.731 -18.927 -0.595 1.00 0.00 C ATOM 529 NZ LYS A 37 6.424 -19.577 -0.889 1.00 0.00 N ATOM 0 H LYS A 37 8.481 -14.760 2.356 1.00 0.00 H new ATOM 0 HA LYS A 37 10.460 -15.061 0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.492 -15.557 0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.585 -15.974 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.732 -17.588 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.089 -16.957 1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.716 -18.799 1.549 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.745 -17.576 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.005 -18.272 -1.422 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.507 -19.689 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.496 -20.116 -1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.174 -20.221 -0.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.688 -18.849 -0.985 1.00 0.00 H new ATOM 543 N ARG A 38 8.323 -12.920 -0.739 1.00 0.00 N ATOM 544 CA ARG A 38 8.197 -11.870 -1.743 1.00 0.00 C ATOM 545 C ARG A 38 9.014 -10.642 -1.350 1.00 0.00 C ATOM 546 O ARG A 38 9.802 -10.127 -2.145 1.00 0.00 O ATOM 547 CB ARG A 38 6.729 -11.481 -1.924 1.00 0.00 C ATOM 548 CG ARG A 38 6.408 -10.942 -3.308 1.00 0.00 C ATOM 549 CD ARG A 38 4.935 -10.589 -3.441 1.00 0.00 C ATOM 550 NE ARG A 38 4.133 -11.736 -3.860 1.00 0.00 N ATOM 551 CZ ARG A 38 3.620 -12.622 -3.013 1.00 0.00 C ATOM 552 NH1 ARG A 38 3.824 -12.494 -1.710 1.00 0.00 N ATOM 553 NH2 ARG A 38 2.901 -13.639 -3.471 1.00 0.00 N ATOM 0 H ARG A 38 7.485 -13.068 -0.176 1.00 0.00 H new ATOM 0 HA ARG A 38 8.583 -12.256 -2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.104 -12.353 -1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.467 -10.728 -1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.014 -10.058 -3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.674 -11.685 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.564 -10.217 -2.486 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.819 -9.782 -4.165 1.00 0.00 H new ATOM 0 HE ARG A 38 3.957 -11.864 -4.857 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.376 -11.714 -1.354 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.429 -13.176 -1.063 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.742 -13.741 -4.473 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.507 -14.319 -2.821 1.00 0.00 H new ATOM 567 N LEU A 39 8.822 -10.179 -0.120 1.00 0.00 N ATOM 568 CA LEU A 39 9.541 -9.011 0.379 1.00 0.00 C ATOM 569 C LEU A 39 11.020 -9.086 0.015 1.00 0.00 C ATOM 570 O LEU A 39 11.635 -8.080 -0.338 1.00 0.00 O ATOM 571 CB LEU A 39 9.382 -8.901 1.897 1.00 0.00 C ATOM 572 CG LEU A 39 8.084 -8.263 2.391 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.044 -6.785 2.031 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.878 -8.987 1.810 1.00 0.00 C ATOM 0 H LEU A 39 8.175 -10.594 0.550 1.00 0.00 H new ATOM 0 HA LEU A 39 9.115 -8.124 -0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.457 -9.901 2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.219 -8.324 2.289 1.00 0.00 H new ATOM 0 HG LEU A 39 8.049 -8.353 3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.113 -6.348 2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.888 -6.274 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.103 -6.672 0.948 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.963 -8.519 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.908 -8.929 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.898 -10.032 2.119 1.00 0.00 H new ATOM 586 N LYS A 40 11.585 -10.285 0.101 1.00 0.00 N ATOM 587 CA LYS A 40 12.992 -10.494 -0.223 1.00 0.00 C ATOM 588 C LYS A 40 13.373 -9.747 -1.497 1.00 0.00 C ATOM 589 O LYS A 40 14.399 -9.070 -1.548 1.00 0.00 O ATOM 590 CB LYS A 40 13.283 -11.987 -0.387 1.00 0.00 C ATOM 591 CG LYS A 40 13.366 -12.739 0.930 1.00 0.00 C ATOM 592 CD LYS A 40 14.678 -12.464 1.646 1.00 0.00 C ATOM 593 CE LYS A 40 15.783 -13.389 1.161 1.00 0.00 C ATOM 594 NZ LYS A 40 16.498 -12.828 -0.019 1.00 0.00 N ATOM 0 H LYS A 40 11.090 -11.128 0.393 1.00 0.00 H new ATOM 0 HA LYS A 40 13.591 -10.103 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.503 -12.435 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.223 -12.108 -0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.533 -12.448 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.268 -13.809 0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.972 -11.427 1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.541 -12.591 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 40 16.494 -13.560 1.969 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.357 -14.358 0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 17.493 -13.131 0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.049 -13.171 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.452 -11.789 0.009 1.00 0.00 H new ATOM 608 N GLY A 41 12.539 -9.875 -2.525 1.00 0.00 N ATOM 609 CA GLY A 41 12.806 -9.206 -3.785 1.00 0.00 C ATOM 610 C GLY A 41 12.729 -7.696 -3.667 1.00 0.00 C ATOM 611 O GLY A 41 13.741 -7.004 -3.792 1.00 0.00 O ATOM 0 H GLY A 41 11.683 -10.430 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.796 -9.490 -4.141 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.089 -9.546 -4.533 1.00 0.00 H new ATOM 615 N LEU A 42 11.527 -7.184 -3.429 1.00 0.00 N ATOM 616 CA LEU A 42 11.321 -5.746 -3.296 1.00 0.00 C ATOM 617 C LEU A 42 12.433 -5.111 -2.466 1.00 0.00 C ATOM 618 O LEU A 42 12.901 -4.015 -2.772 1.00 0.00 O ATOM 619 CB LEU A 42 9.963 -5.462 -2.652 1.00 0.00 C ATOM 620 CG LEU A 42 8.739 -5.690 -3.540 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.477 -5.784 -2.696 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.612 -4.576 -4.570 1.00 0.00 C ATOM 0 H LEU A 42 10.680 -7.743 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 42 11.341 -5.308 -4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.866 -6.088 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.953 -4.426 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 42 8.869 -6.634 -4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.616 -5.946 -3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.567 -6.616 -1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.342 -4.857 -2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.736 -4.755 -5.193 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.505 -3.619 -4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.504 -4.556 -5.196 1.00 0.00 H new ATOM 634 N SER A 43 12.851 -5.808 -1.414 1.00 0.00 N ATOM 635 CA SER A 43 13.906 -5.312 -0.539 1.00 0.00 C ATOM 636 C SER A 43 15.044 -4.703 -1.351 1.00 0.00 C ATOM 637 O SER A 43 15.574 -3.647 -1.005 1.00 0.00 O ATOM 638 CB SER A 43 14.441 -6.444 0.341 1.00 0.00 C ATOM 639 OG SER A 43 15.612 -6.042 1.032 1.00 0.00 O ATOM 0 H SER A 43 12.475 -6.718 -1.147 1.00 0.00 H new ATOM 0 HA SER A 43 13.481 -4.536 0.097 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.677 -6.744 1.058 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.660 -7.316 -0.275 1.00 0.00 H new ATOM 0 HG SER A 43 15.515 -5.113 1.327 1.00 0.00 H new ATOM 645 N LYS A 44 15.416 -5.377 -2.435 1.00 0.00 N ATOM 646 CA LYS A 44 16.491 -4.903 -3.299 1.00 0.00 C ATOM 647 C LYS A 44 15.959 -3.923 -4.340 1.00 0.00 C ATOM 648 O LYS A 44 16.536 -2.857 -4.552 1.00 0.00 O ATOM 649 CB LYS A 44 17.171 -6.084 -3.995 1.00 0.00 C ATOM 650 CG LYS A 44 18.619 -5.819 -4.367 1.00 0.00 C ATOM 651 CD LYS A 44 18.736 -5.200 -5.750 1.00 0.00 C ATOM 652 CE LYS A 44 20.080 -4.515 -5.942 1.00 0.00 C ATOM 653 NZ LYS A 44 20.075 -3.125 -5.408 1.00 0.00 N ATOM 0 H LYS A 44 14.989 -6.253 -2.736 1.00 0.00 H new ATOM 0 HA LYS A 44 17.222 -4.385 -2.678 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.126 -6.955 -3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.613 -6.334 -4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.069 -5.153 -3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.180 -6.753 -4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 44 18.609 -5.973 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 44 17.934 -4.477 -5.895 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.857 -5.093 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.330 -4.496 -7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 21.009 -2.692 -5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 19.351 -2.566 -5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.862 -3.145 -4.390 1.00 0.00 H new ATOM 667 N GLN A 45 14.858 -4.292 -4.986 1.00 0.00 N ATOM 668 CA GLN A 45 14.249 -3.444 -6.004 1.00 0.00 C ATOM 669 C GLN A 45 14.197 -1.991 -5.543 1.00 0.00 C ATOM 670 O GLN A 45 14.707 -1.096 -6.217 1.00 0.00 O ATOM 671 CB GLN A 45 12.840 -3.938 -6.334 1.00 0.00 C ATOM 672 CG GLN A 45 12.246 -3.298 -7.578 1.00 0.00 C ATOM 673 CD GLN A 45 11.264 -4.207 -8.290 1.00 0.00 C ATOM 674 OE1 GLN A 45 11.596 -5.335 -8.655 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.045 -3.719 -8.492 1.00 0.00 N ATOM 0 H GLN A 45 14.369 -5.172 -4.823 1.00 0.00 H new ATOM 0 HA GLN A 45 14.865 -3.499 -6.902 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.866 -5.019 -6.469 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.186 -3.738 -5.485 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.742 -2.372 -7.300 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.050 -3.030 -8.263 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.813 -2.779 -8.173 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.341 -4.285 -8.966 1.00 0.00 H new ATOM 684 N LEU A 46 13.578 -1.764 -4.390 1.00 0.00 N ATOM 685 CA LEU A 46 13.458 -0.419 -3.837 1.00 0.00 C ATOM 686 C LEU A 46 14.457 -0.205 -2.705 1.00 0.00 C ATOM 687 O LEU A 46 14.256 0.647 -1.839 1.00 0.00 O ATOM 688 CB LEU A 46 12.035 -0.180 -3.330 1.00 0.00 C ATOM 689 CG LEU A 46 10.915 -0.383 -4.351 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.619 -0.765 -3.653 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.722 0.874 -5.187 1.00 0.00 C ATOM 0 H LEU A 46 13.151 -2.494 -3.819 1.00 0.00 H new ATOM 0 HA LEU A 46 13.678 0.295 -4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.855 -0.846 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.973 0.840 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 46 11.199 -1.198 -5.016 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.833 -0.905 -4.396 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.764 -1.692 -3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.329 0.028 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.921 0.712 -5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.460 1.708 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.646 1.104 -5.717 1.00 0.00 H new ATOM 703 N ASP A 47 15.534 -0.982 -2.718 1.00 0.00 N ATOM 704 CA ASP A 47 16.567 -0.876 -1.694 1.00 0.00 C ATOM 705 C ASP A 47 15.951 -0.586 -0.329 1.00 0.00 C ATOM 706 O ASP A 47 16.434 0.270 0.412 1.00 0.00 O ATOM 707 CB ASP A 47 17.567 0.223 -2.060 1.00 0.00 C ATOM 708 CG ASP A 47 18.762 0.252 -1.127 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.075 -0.799 -0.530 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.384 1.326 -0.995 1.00 0.00 O ATOM 0 H ASP A 47 15.715 -1.693 -3.427 1.00 0.00 H new ATOM 0 HA ASP A 47 17.091 -1.830 -1.641 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.912 0.071 -3.083 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.065 1.190 -2.033 1.00 0.00 H new ATOM 715 N TRP A 48 14.882 -1.304 -0.004 1.00 0.00 N ATOM 716 CA TRP A 48 14.199 -1.123 1.272 1.00 0.00 C ATOM 717 C TRP A 48 14.396 -2.338 2.172 1.00 0.00 C ATOM 718 O TRP A 48 15.107 -3.278 1.815 1.00 0.00 O ATOM 719 CB TRP A 48 12.707 -0.878 1.045 1.00 0.00 C ATOM 720 CG TRP A 48 12.359 0.572 0.892 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.196 1.578 0.501 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.084 1.177 1.130 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.517 2.773 0.482 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.219 2.554 0.863 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.840 0.690 1.541 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.158 3.445 0.995 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.788 1.577 1.672 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.952 2.941 1.399 1.00 0.00 C ATOM 0 H TRP A 48 14.469 -2.017 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 48 14.632 -0.254 1.767 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.390 -1.417 0.152 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.147 -1.292 1.883 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.238 1.453 0.245 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.915 3.677 0.226 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.703 -0.360 1.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.282 4.497 0.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.823 1.212 1.990 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.110 3.608 1.510 1.00 0.00 H new ATOM 739 N SER A 49 13.762 -2.313 3.340 1.00 0.00 N ATOM 740 CA SER A 49 13.870 -3.412 4.292 1.00 0.00 C ATOM 741 C SER A 49 12.545 -4.158 4.415 1.00 0.00 C ATOM 742 O SER A 49 11.473 -3.556 4.355 1.00 0.00 O ATOM 743 CB SER A 49 14.302 -2.886 5.663 1.00 0.00 C ATOM 744 OG SER A 49 14.629 -3.951 6.538 1.00 0.00 O ATOM 0 H SER A 49 13.168 -1.544 3.650 1.00 0.00 H new ATOM 0 HA SER A 49 14.624 -4.107 3.923 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.163 -2.228 5.549 1.00 0.00 H new ATOM 0 HB3 SER A 49 13.500 -2.289 6.096 1.00 0.00 H new ATOM 0 HG SER A 49 14.903 -3.589 7.406 1.00 0.00 H new ATOM 750 N VAL A 50 12.627 -5.473 4.588 1.00 0.00 N ATOM 751 CA VAL A 50 11.436 -6.303 4.721 1.00 0.00 C ATOM 752 C VAL A 50 10.459 -5.705 5.728 1.00 0.00 C ATOM 753 O VAL A 50 9.244 -5.850 5.591 1.00 0.00 O ATOM 754 CB VAL A 50 11.795 -7.735 5.159 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.481 -7.722 6.516 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.551 -8.610 5.189 1.00 0.00 C ATOM 0 H VAL A 50 13.507 -5.987 4.639 1.00 0.00 H new ATOM 0 HA VAL A 50 10.965 -6.339 3.739 1.00 0.00 H new ATOM 0 HB VAL A 50 12.490 -8.156 4.432 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.727 -8.743 6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.395 -7.131 6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.813 -7.283 7.257 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.823 -9.619 5.501 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.831 -8.194 5.894 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.107 -8.645 4.194 1.00 0.00 H new ATOM 766 N ARG A 51 10.998 -5.032 6.739 1.00 0.00 N ATOM 767 CA ARG A 51 10.175 -4.412 7.770 1.00 0.00 C ATOM 768 C ARG A 51 9.615 -3.077 7.288 1.00 0.00 C ATOM 769 O ARG A 51 8.430 -2.790 7.459 1.00 0.00 O ATOM 770 CB ARG A 51 10.990 -4.205 9.048 1.00 0.00 C ATOM 771 CG ARG A 51 12.158 -3.247 8.876 1.00 0.00 C ATOM 772 CD ARG A 51 12.939 -3.085 10.171 1.00 0.00 C ATOM 773 NE ARG A 51 12.160 -2.400 11.198 1.00 0.00 N ATOM 774 CZ ARG A 51 11.309 -3.018 12.010 1.00 0.00 C ATOM 775 NH1 ARG A 51 11.129 -4.328 11.914 1.00 0.00 N ATOM 776 NH2 ARG A 51 10.636 -2.325 12.920 1.00 0.00 N ATOM 0 H ARG A 51 12.002 -4.902 6.866 1.00 0.00 H new ATOM 0 HA ARG A 51 9.341 -5.080 7.985 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.333 -3.827 9.831 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.368 -5.169 9.388 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.821 -3.616 8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.788 -2.275 8.548 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.239 -4.066 10.538 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.853 -2.524 9.975 1.00 0.00 H new ATOM 0 HE ARG A 51 12.275 -1.391 11.298 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.644 -4.864 11.216 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.475 -4.800 12.539 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.772 -1.317 12.997 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.983 -2.800 13.543 1.00 0.00 H new ATOM 790 N LYS A 52 10.476 -2.263 6.687 1.00 0.00 N ATOM 791 CA LYS A 52 10.069 -0.958 6.179 1.00 0.00 C ATOM 792 C LYS A 52 8.947 -1.097 5.156 1.00 0.00 C ATOM 793 O LYS A 52 7.902 -0.456 5.275 1.00 0.00 O ATOM 794 CB LYS A 52 11.263 -0.238 5.548 1.00 0.00 C ATOM 795 CG LYS A 52 11.000 1.227 5.245 1.00 0.00 C ATOM 796 CD LYS A 52 12.260 1.935 4.776 1.00 0.00 C ATOM 797 CE LYS A 52 12.039 3.433 4.639 1.00 0.00 C ATOM 798 NZ LYS A 52 11.957 4.105 5.966 1.00 0.00 N ATOM 0 H LYS A 52 11.461 -2.484 6.540 1.00 0.00 H new ATOM 0 HA LYS A 52 9.700 -0.369 7.019 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.118 -0.313 6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.537 -0.748 4.624 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.229 1.308 4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.615 1.721 6.137 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.068 1.749 5.483 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.574 1.523 3.817 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.854 3.869 4.061 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.120 3.615 4.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.942 5.136 5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.088 3.806 6.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.783 3.842 6.540 1.00 0.00 H new ATOM 812 N ILE A 53 9.168 -1.940 4.153 1.00 0.00 N ATOM 813 CA ILE A 53 8.174 -2.165 3.111 1.00 0.00 C ATOM 814 C ILE A 53 6.819 -2.522 3.712 1.00 0.00 C ATOM 815 O ILE A 53 5.820 -1.851 3.455 1.00 0.00 O ATOM 816 CB ILE A 53 8.609 -3.288 2.151 1.00 0.00 C ATOM 817 CG1 ILE A 53 9.953 -2.944 1.505 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.546 -3.516 1.087 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.703 -4.153 0.991 1.00 0.00 C ATOM 0 H ILE A 53 10.027 -2.479 4.040 1.00 0.00 H new ATOM 0 HA ILE A 53 8.087 -1.234 2.552 1.00 0.00 H new ATOM 0 HB ILE A 53 8.727 -4.209 2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.784 -2.253 0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.575 -2.424 2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.868 -4.312 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.608 -3.800 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.399 -2.599 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.646 -3.834 0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.904 -4.835 1.817 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.101 -4.662 0.239 1.00 0.00 H new ATOM 831 N GLN A 54 6.794 -3.581 4.514 1.00 0.00 N ATOM 832 CA GLN A 54 5.561 -4.026 5.153 1.00 0.00 C ATOM 833 C GLN A 54 4.712 -2.836 5.586 1.00 0.00 C ATOM 834 O GLN A 54 3.523 -2.763 5.275 1.00 0.00 O ATOM 835 CB GLN A 54 5.878 -4.909 6.361 1.00 0.00 C ATOM 836 CG GLN A 54 6.313 -6.317 5.989 1.00 0.00 C ATOM 837 CD GLN A 54 5.141 -7.263 5.815 1.00 0.00 C ATOM 838 OE1 GLN A 54 4.169 -6.947 5.127 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.225 -8.432 6.440 1.00 0.00 N ATOM 0 H GLN A 54 7.613 -4.147 4.737 1.00 0.00 H new ATOM 0 HA GLN A 54 4.994 -4.607 4.426 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.666 -4.438 6.948 1.00 0.00 H new ATOM 0 HB3 GLN A 54 4.996 -4.967 6.999 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.888 -6.283 5.064 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.976 -6.705 6.762 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.049 -8.653 7.000 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.466 -9.109 6.360 1.00 0.00 H new ATOM 848 N CYS A 55 5.330 -1.906 6.306 1.00 0.00 N ATOM 849 CA CYS A 55 4.630 -0.718 6.784 1.00 0.00 C ATOM 850 C CYS A 55 3.880 -0.035 5.645 1.00 0.00 C ATOM 851 O CYS A 55 2.726 0.363 5.801 1.00 0.00 O ATOM 852 CB CYS A 55 5.619 0.260 7.419 1.00 0.00 C ATOM 853 SG CYS A 55 4.847 1.507 8.476 1.00 0.00 S ATOM 0 H CYS A 55 6.314 -1.951 6.572 1.00 0.00 H new ATOM 0 HA CYS A 55 3.905 -1.030 7.536 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.343 -0.303 8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.175 0.763 6.628 1.00 0.00 H new ATOM 0 HG CYS A 55 5.764 2.286 8.969 1.00 0.00 H new ATOM 859 N TRP A 56 4.544 0.099 4.503 1.00 0.00 N ATOM 860 CA TRP A 56 3.940 0.737 3.339 1.00 0.00 C ATOM 861 C TRP A 56 2.624 0.061 2.969 1.00 0.00 C ATOM 862 O TRP A 56 1.594 0.721 2.831 1.00 0.00 O ATOM 863 CB TRP A 56 4.902 0.691 2.150 1.00 0.00 C ATOM 864 CG TRP A 56 4.404 1.444 0.954 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.774 2.700 0.564 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.444 0.990 -0.006 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.102 3.053 -0.581 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.280 2.021 -0.952 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.709 -0.188 -0.161 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.411 1.908 -2.033 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.846 -0.299 -1.234 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.703 0.744 -2.160 1.00 0.00 C ATOM 0 H TRP A 56 5.500 -0.225 4.358 1.00 0.00 H new ATOM 0 HA TRP A 56 3.735 1.777 3.592 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.864 1.102 2.454 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.073 -0.349 1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.489 3.323 1.080 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.199 3.940 -1.075 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.814 -0.998 0.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.299 2.711 -2.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.272 -1.205 -1.362 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.021 0.626 -2.989 1.00 0.00 H new ATOM 883 N PHE A 57 2.665 -1.257 2.811 1.00 0.00 N ATOM 884 CA PHE A 57 1.475 -2.022 2.457 1.00 0.00 C ATOM 885 C PHE A 57 0.323 -1.707 3.407 1.00 0.00 C ATOM 886 O PHE A 57 -0.752 -1.287 2.979 1.00 0.00 O ATOM 887 CB PHE A 57 1.779 -3.521 2.485 1.00 0.00 C ATOM 888 CG PHE A 57 2.373 -4.037 1.205 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.557 -4.438 0.160 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.747 -4.119 1.048 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.101 -4.914 -1.018 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.297 -4.594 -0.128 1.00 0.00 C ATOM 893 CZ PHE A 57 3.473 -4.990 -1.163 1.00 0.00 C ATOM 0 H PHE A 57 3.509 -1.818 2.922 1.00 0.00 H new ATOM 0 HA PHE A 57 1.178 -1.738 1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.467 -3.729 3.305 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.859 -4.066 2.695 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.484 -4.378 0.267 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.396 -3.808 1.854 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.454 -5.226 -1.825 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.370 -4.655 -0.237 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.900 -5.358 -2.084 1.00 0.00 H new ATOM 903 N ARG A 58 0.557 -1.915 4.699 1.00 0.00 N ATOM 904 CA ARG A 58 -0.461 -1.655 5.711 1.00 0.00 C ATOM 905 C ARG A 58 -1.149 -0.317 5.458 1.00 0.00 C ATOM 906 O ARG A 58 -2.373 -0.249 5.338 1.00 0.00 O ATOM 907 CB ARG A 58 0.164 -1.664 7.107 1.00 0.00 C ATOM 908 CG ARG A 58 0.595 -3.046 7.572 1.00 0.00 C ATOM 909 CD ARG A 58 1.518 -2.964 8.778 1.00 0.00 C ATOM 910 NE ARG A 58 1.460 -4.174 9.594 1.00 0.00 N ATOM 911 CZ ARG A 58 0.477 -4.436 10.449 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.523 -3.579 10.598 1.00 0.00 N ATOM 913 NH2 ARG A 58 0.494 -5.558 11.157 1.00 0.00 N ATOM 0 H ARG A 58 1.442 -2.262 5.070 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.209 -2.446 5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.030 -1.002 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.553 -1.257 7.820 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.285 -3.637 7.825 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.103 -3.563 6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.542 -2.803 8.441 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.244 -2.103 9.387 1.00 0.00 H new ATOM 0 HE ARG A 58 2.214 -4.854 9.503 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.540 -2.715 10.056 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.276 -3.783 11.255 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.262 -6.220 11.045 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.261 -5.759 11.813 1.00 0.00 H new ATOM 927 N HIS A 59 -0.354 0.746 5.380 1.00 0.00 N ATOM 928 CA HIS A 59 -0.887 2.083 5.142 1.00 0.00 C ATOM 929 C HIS A 59 -1.850 2.082 3.959 1.00 0.00 C ATOM 930 O HIS A 59 -2.920 2.688 4.017 1.00 0.00 O ATOM 931 CB HIS A 59 0.252 3.071 4.886 1.00 0.00 C ATOM 932 CG HIS A 59 -0.126 4.498 5.135 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.712 5.401 5.755 1.00 0.00 N ATOM 934 CD2 HIS A 59 -1.259 5.178 4.842 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.110 6.575 5.834 1.00 0.00 C ATOM 936 NE2 HIS A 59 -1.088 6.466 5.287 1.00 0.00 N ATOM 0 H HIS A 59 0.661 0.707 5.478 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.434 2.393 6.033 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.097 2.811 5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.587 2.967 3.854 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.135 4.781 4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.526 7.471 6.271 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.774 7.217 5.208 1.00 0.00 H new