USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 19 GLN : amide:sc= -0.101 K(o=-0.1,f=-1) USER MOD Single : A 24 TYR OH : rot 143:sc= 0.949 USER MOD Single : A 28 HIS :FLIP no HD1:sc= -0.152 F(o=-2.1,f=-0.15) USER MOD Single : A 29 GLN : amide:sc= -0.0402 X(o=-0.04,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0807 K(o=-0.081,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0599 K(o=-0.06,f=-0.94) USER MOD Single : A 40 SER OG : rot -74:sc= 0.502 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 115:sc= -1.64 USER MOD Single : A 46 SER OG : rot 180:sc= 0.261 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0358 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.504 F(o=-4.4!,f=-0.5) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.161 -4.100 -6.237 1.00 0.00 N ATOM 189 CA PRO A 16 -4.561 -4.118 -5.800 1.00 0.00 C ATOM 190 C PRO A 16 -5.400 -3.054 -6.501 1.00 0.00 C ATOM 191 O PRO A 16 -4.867 -2.082 -7.035 1.00 0.00 O ATOM 192 CB PRO A 16 -4.469 -3.825 -4.300 1.00 0.00 C ATOM 193 CG PRO A 16 -3.193 -3.071 -4.139 1.00 0.00 C ATOM 194 CD PRO A 16 -2.256 -3.618 -5.180 1.00 0.00 C ATOM 0 HA PRO A 16 -5.049 -5.064 -6.033 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.322 -3.238 -3.958 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.461 -4.746 -3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.351 -2.002 -4.279 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.784 -3.204 -3.137 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.577 -2.851 -5.552 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.639 -4.423 -4.781 1.00 0.00 H new ATOM 202 N ASP A 17 -6.714 -3.244 -6.492 1.00 0.00 N ATOM 203 CA ASP A 17 -7.628 -2.300 -7.125 1.00 0.00 C ATOM 204 C ASP A 17 -8.325 -1.435 -6.080 1.00 0.00 C ATOM 205 O ASP A 17 -9.136 -1.927 -5.295 1.00 0.00 O ATOM 206 CB ASP A 17 -8.667 -3.046 -7.964 1.00 0.00 C ATOM 207 CG ASP A 17 -8.095 -4.283 -8.627 1.00 0.00 C ATOM 208 OD1 ASP A 17 -6.962 -4.208 -9.146 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.780 -5.327 -8.629 1.00 0.00 O ATOM 0 H ASP A 17 -7.171 -4.043 -6.053 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.045 -1.650 -7.778 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.505 -3.332 -7.329 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.061 -2.377 -8.729 1.00 0.00 H new ATOM 214 N ILE A 18 -8.003 -0.145 -6.077 1.00 0.00 N ATOM 215 CA ILE A 18 -8.600 0.787 -5.128 1.00 0.00 C ATOM 216 C ILE A 18 -9.871 1.410 -5.695 1.00 0.00 C ATOM 217 O ILE A 18 -10.661 2.006 -4.963 1.00 0.00 O ATOM 218 CB ILE A 18 -7.616 1.910 -4.750 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.210 1.340 -4.550 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.087 2.625 -3.492 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.098 0.411 -3.361 1.00 0.00 C ATOM 0 H ILE A 18 -7.333 0.278 -6.720 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.847 0.214 -4.234 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.582 2.633 -5.565 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.913 0.802 -5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.507 2.164 -4.425 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.382 3.416 -3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.071 3.059 -3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.146 1.913 -2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.074 0.045 -3.280 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.363 0.950 -2.452 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.776 -0.433 -3.493 1.00 0.00 H new ATOM 233 N GLN A 19 -10.061 1.268 -7.003 1.00 0.00 N ATOM 234 CA GLN A 19 -11.237 1.816 -7.668 1.00 0.00 C ATOM 235 C GLN A 19 -12.518 1.285 -7.033 1.00 0.00 C ATOM 236 O GLN A 19 -13.460 2.030 -6.760 1.00 0.00 O ATOM 237 CB GLN A 19 -11.213 1.474 -9.158 1.00 0.00 C ATOM 238 CG GLN A 19 -10.565 2.546 -10.018 1.00 0.00 C ATOM 239 CD GLN A 19 -11.047 2.511 -11.456 1.00 0.00 C ATOM 240 OE1 GLN A 19 -12.218 2.242 -11.723 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.144 2.785 -12.389 1.00 0.00 N ATOM 0 H GLN A 19 -9.416 0.778 -7.623 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.217 2.900 -7.551 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.678 0.535 -9.298 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.235 1.313 -9.502 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.777 3.526 -9.591 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.483 2.417 -9.998 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.184 3.003 -12.121 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.410 2.778 -13.374 1.00 0.00 H new ATOM 250 N PRO A 20 -12.557 -0.034 -6.790 1.00 0.00 N ATOM 251 CA PRO A 20 -13.717 -0.694 -6.185 1.00 0.00 C ATOM 252 C PRO A 20 -14.219 0.038 -4.944 1.00 0.00 C ATOM 253 O PRO A 20 -15.423 0.226 -4.766 1.00 0.00 O ATOM 254 CB PRO A 20 -13.182 -2.078 -5.810 1.00 0.00 C ATOM 255 CG PRO A 20 -12.058 -2.320 -6.757 1.00 0.00 C ATOM 256 CD PRO A 20 -11.471 -0.982 -7.090 1.00 0.00 C ATOM 0 HA PRO A 20 -14.570 -0.721 -6.863 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.840 -2.103 -4.775 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.954 -2.841 -5.909 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.307 -2.969 -6.307 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.413 -2.820 -7.658 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.584 -0.775 -6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.170 -0.927 -8.136 1.00 0.00 H new ATOM 264 N LEU A 21 -13.288 0.448 -4.089 1.00 0.00 N ATOM 265 CA LEU A 21 -13.635 1.160 -2.865 1.00 0.00 C ATOM 266 C LEU A 21 -13.920 2.631 -3.152 1.00 0.00 C ATOM 267 O LEU A 21 -14.955 3.162 -2.750 1.00 0.00 O ATOM 268 CB LEU A 21 -12.504 1.040 -1.843 1.00 0.00 C ATOM 269 CG LEU A 21 -11.921 -0.361 -1.649 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.464 -0.279 -1.223 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.734 -1.140 -0.625 1.00 0.00 C ATOM 0 H LEU A 21 -12.288 0.299 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.537 0.707 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.698 1.709 -2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.872 1.395 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.971 -0.889 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.067 -1.285 -1.090 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.889 0.240 -1.990 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.390 0.268 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.305 -2.134 -0.500 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.716 -0.614 0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.764 -1.230 -0.971 1.00 0.00 H new ATOM 283 N GLU A 22 -12.996 3.283 -3.852 1.00 0.00 N ATOM 284 CA GLU A 22 -13.151 4.691 -4.194 1.00 0.00 C ATOM 285 C GLU A 22 -14.518 4.953 -4.821 1.00 0.00 C ATOM 286 O GLU A 22 -15.243 5.852 -4.398 1.00 0.00 O ATOM 287 CB GLU A 22 -12.044 5.129 -5.157 1.00 0.00 C ATOM 288 CG GLU A 22 -10.669 5.191 -4.515 1.00 0.00 C ATOM 289 CD GLU A 22 -10.258 6.604 -4.149 1.00 0.00 C ATOM 290 OE1 GLU A 22 -11.153 7.424 -3.856 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.043 6.892 -4.158 1.00 0.00 O ATOM 0 H GLU A 22 -12.133 2.858 -4.193 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.075 5.272 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.012 4.437 -5.999 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.292 6.111 -5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.663 4.571 -3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.933 4.769 -5.200 1.00 0.00 H new ATOM 298 N ARG A 23 -14.860 4.160 -5.830 1.00 0.00 N ATOM 299 CA ARG A 23 -16.139 4.307 -6.517 1.00 0.00 C ATOM 300 C ARG A 23 -17.301 4.121 -5.546 1.00 0.00 C ATOM 301 O ARG A 23 -18.237 4.919 -5.522 1.00 0.00 O ATOM 302 CB ARG A 23 -16.247 3.295 -7.658 1.00 0.00 C ATOM 303 CG ARG A 23 -15.328 3.598 -8.830 1.00 0.00 C ATOM 304 CD ARG A 23 -15.855 2.995 -10.123 1.00 0.00 C ATOM 305 NE ARG A 23 -17.011 3.724 -10.636 1.00 0.00 N ATOM 306 CZ ARG A 23 -17.766 3.292 -11.640 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.488 2.140 -12.235 1.00 0.00 N ATOM 308 NH2 ARG A 23 -18.802 4.012 -12.049 1.00 0.00 N ATOM 0 H ARG A 23 -14.271 3.409 -6.191 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.189 5.315 -6.928 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.016 2.301 -7.274 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.277 3.269 -8.013 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.228 4.677 -8.945 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -14.332 3.205 -8.624 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -15.064 2.997 -10.873 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.130 1.954 -9.952 1.00 0.00 H new ATOM 0 HE ARG A 23 -17.252 4.614 -10.200 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.693 1.583 -11.922 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.069 1.811 -13.006 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.019 4.898 -11.593 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -19.381 3.680 -12.820 1.00 0.00 H new ATOM 322 N TYR A 24 -17.234 3.062 -4.748 1.00 0.00 N ATOM 323 CA TYR A 24 -18.282 2.768 -3.777 1.00 0.00 C ATOM 324 C TYR A 24 -18.409 3.894 -2.755 1.00 0.00 C ATOM 325 O TYR A 24 -19.507 4.216 -2.302 1.00 0.00 O ATOM 326 CB TYR A 24 -17.991 1.448 -3.064 1.00 0.00 C ATOM 327 CG TYR A 24 -19.136 0.956 -2.207 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.277 0.413 -2.784 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.077 1.035 -0.822 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.326 -0.037 -2.006 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.121 0.587 -0.035 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.243 0.052 -0.632 1.00 0.00 C ATOM 333 OH TYR A 24 -22.285 -0.396 0.147 1.00 0.00 O ATOM 0 H TYR A 24 -16.465 2.392 -4.754 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.226 2.681 -4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.753 0.688 -3.808 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.107 1.570 -2.439 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.345 0.341 -3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.200 1.454 -0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.206 -0.456 -2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.058 0.656 1.041 1.00 0.00 H new ATOM 0 HH TYR A 24 -21.930 -0.815 0.959 1.00 0.00 H new ATOM 343 N TRP A 25 -17.276 4.489 -2.398 1.00 0.00 N ATOM 344 CA TRP A 25 -17.258 5.580 -1.429 1.00 0.00 C ATOM 345 C TRP A 25 -18.014 6.792 -1.962 1.00 0.00 C ATOM 346 O TRP A 25 -18.889 7.334 -1.287 1.00 0.00 O ATOM 347 CB TRP A 25 -15.817 5.968 -1.094 1.00 0.00 C ATOM 348 CG TRP A 25 -15.719 7.139 -0.165 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.267 8.392 -0.469 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.079 7.166 1.221 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.324 9.195 0.644 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.819 8.467 1.694 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.597 6.219 2.107 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -16.060 8.842 3.013 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.834 6.591 3.417 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.567 7.894 3.859 1.00 0.00 C ATOM 0 H TRP A 25 -16.359 4.235 -2.764 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.754 5.236 -0.521 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.313 5.113 -0.644 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.287 6.200 -2.017 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.916 8.705 -1.441 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -15.043 10.175 0.683 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.809 5.214 1.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.854 9.845 3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.231 5.866 4.111 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.765 8.155 4.888 1.00 0.00 H new ATOM 367 N ALA A 26 -17.671 7.212 -3.176 1.00 0.00 N ATOM 368 CA ALA A 26 -18.319 8.359 -3.798 1.00 0.00 C ATOM 369 C ALA A 26 -19.723 8.003 -4.278 1.00 0.00 C ATOM 370 O ALA A 26 -20.557 8.882 -4.493 1.00 0.00 O ATOM 371 CB ALA A 26 -17.479 8.877 -4.956 1.00 0.00 C ATOM 0 H ALA A 26 -16.948 6.775 -3.747 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.408 9.145 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.976 9.734 -5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.499 9.179 -4.588 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.360 8.089 -5.700 1.00 0.00 H new ATOM 377 N ALA A 27 -19.975 6.709 -4.446 1.00 0.00 N ATOM 378 CA ALA A 27 -21.277 6.238 -4.899 1.00 0.00 C ATOM 379 C ALA A 27 -22.283 6.218 -3.754 1.00 0.00 C ATOM 380 O ALA A 27 -23.387 6.752 -3.874 1.00 0.00 O ATOM 381 CB ALA A 27 -21.151 4.853 -5.517 1.00 0.00 C ATOM 0 H ALA A 27 -19.294 5.969 -4.275 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.643 6.931 -5.657 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.131 4.513 -5.851 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.472 4.895 -6.368 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.760 4.158 -4.775 1.00 0.00 H new ATOM 387 N HIS A 28 -21.897 5.599 -2.643 1.00 0.00 N ATOM 388 CA HIS A 28 -22.767 5.510 -1.475 1.00 0.00 C ATOM 389 C HIS A 28 -22.158 6.248 -0.287 1.00 0.00 C ATOM 390 O HIS A 28 -22.856 6.949 0.444 1.00 0.00 O ATOM 391 CB HIS A 28 -23.016 4.047 -1.109 1.00 0.00 C ATOM 392 CG HIS A 28 -23.393 3.192 -2.280 1.00 0.00 C ATOM 393 ND1 HIS A 28 -22.699 2.860 -3.393 1.00 0.00 N flip ATOM 394 CD2 HIS A 28 -24.618 2.570 -2.393 1.00 0.00 C flip ATOM 395 CE1 HIS A 28 -23.509 2.049 -4.150 1.00 0.00 C flip ATOM 396 NE2 HIS A 28 -24.661 1.889 -3.524 1.00 0.00 N flip ATOM 0 H HIS A 28 -20.988 5.152 -2.527 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.718 5.981 -1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.118 3.639 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.809 3.998 -0.363 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -25.418 2.630 -1.670 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -23.246 1.613 -5.103 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -25.449 1.334 -3.857 1.00 0.00 H new ATOM 405 N GLN A 29 -20.851 6.083 -0.101 1.00 0.00 N ATOM 406 CA GLN A 29 -20.149 6.733 1.000 1.00 0.00 C ATOM 407 C GLN A 29 -20.555 6.126 2.338 1.00 0.00 C ATOM 408 O GLN A 29 -20.733 6.839 3.325 1.00 0.00 O ATOM 409 CB GLN A 29 -20.436 8.235 1.000 1.00 0.00 C ATOM 410 CG GLN A 29 -19.437 9.046 1.808 1.00 0.00 C ATOM 411 CD GLN A 29 -19.429 10.514 1.426 1.00 0.00 C ATOM 412 OE1 GLN A 29 -19.799 11.376 2.223 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.006 10.804 0.201 1.00 0.00 N ATOM 0 H GLN A 29 -20.258 5.506 -0.698 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.080 6.575 0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.437 8.596 -0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.436 8.405 1.399 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.672 8.952 2.868 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.439 8.632 1.665 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.709 10.057 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.978 11.774 -0.113 1.00 0.00 H new ATOM 422 N GLN A 30 -20.701 4.805 2.363 1.00 0.00 N ATOM 423 CA GLN A 30 -21.088 4.103 3.582 1.00 0.00 C ATOM 424 C GLN A 30 -20.536 2.681 3.588 1.00 0.00 C ATOM 425 O GLN A 30 -20.842 1.881 2.703 1.00 0.00 O ATOM 426 CB GLN A 30 -22.612 4.072 3.717 1.00 0.00 C ATOM 427 CG GLN A 30 -23.251 5.451 3.700 1.00 0.00 C ATOM 428 CD GLN A 30 -24.647 5.454 4.291 1.00 0.00 C ATOM 429 OE1 GLN A 30 -25.081 4.472 4.894 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.360 6.562 4.121 1.00 0.00 N ATOM 0 H GLN A 30 -20.557 4.200 1.555 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.667 4.641 4.431 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -23.029 3.477 2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.876 3.569 4.647 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.623 6.145 4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.294 5.815 2.673 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.961 7.352 3.615 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.306 6.622 4.497 1.00 0.00 H new ATOM 439 N LEU A 31 -19.723 2.371 4.591 1.00 0.00 N ATOM 440 CA LEU A 31 -19.129 1.045 4.714 1.00 0.00 C ATOM 441 C LEU A 31 -20.040 0.110 5.501 1.00 0.00 C ATOM 442 O LEU A 31 -20.514 0.455 6.585 1.00 0.00 O ATOM 443 CB LEU A 31 -17.762 1.138 5.397 1.00 0.00 C ATOM 444 CG LEU A 31 -17.027 -0.186 5.610 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.608 -0.785 4.277 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.817 0.015 6.511 1.00 0.00 C ATOM 0 H LEU A 31 -19.460 3.021 5.332 1.00 0.00 H new ATOM 0 HA LEU A 31 -19.001 0.638 3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.125 1.793 4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.895 1.617 6.367 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.708 -0.883 6.099 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.087 -1.727 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.492 -0.966 3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.945 -0.092 3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.306 -0.937 6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.134 0.728 6.050 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.143 0.398 7.478 1.00 0.00 H new ATOM 458 N ARG A 32 -20.280 -1.076 4.952 1.00 0.00 N ATOM 459 CA ARG A 32 -21.134 -2.062 5.604 1.00 0.00 C ATOM 460 C ARG A 32 -20.418 -3.403 5.729 1.00 0.00 C ATOM 461 O ARG A 32 -19.764 -3.858 4.791 1.00 0.00 O ATOM 462 CB ARG A 32 -22.436 -2.238 4.820 1.00 0.00 C ATOM 463 CG ARG A 32 -23.215 -0.945 4.634 1.00 0.00 C ATOM 464 CD ARG A 32 -24.407 -1.142 3.711 1.00 0.00 C ATOM 465 NE ARG A 32 -25.364 -2.105 4.249 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.620 -2.206 3.829 1.00 0.00 C ATOM 467 NH1 ARG A 32 -27.069 -1.407 2.871 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.431 -3.108 4.369 1.00 0.00 N ATOM 0 H ARG A 32 -19.895 -1.378 4.057 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.367 -1.699 6.605 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.207 -2.658 3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.067 -2.961 5.337 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.559 -0.584 5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.558 -0.179 4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.905 -0.185 3.554 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.058 -1.484 2.737 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.051 -2.735 4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.449 -0.712 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -28.034 -1.487 2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.090 -3.724 5.107 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.395 -3.185 4.046 1.00 0.00 H new ATOM 482 N GLU A 33 -20.547 -4.030 6.894 1.00 0.00 N ATOM 483 CA GLU A 33 -19.911 -5.318 7.143 1.00 0.00 C ATOM 484 C GLU A 33 -20.206 -6.298 6.010 1.00 0.00 C ATOM 485 O GLU A 33 -19.461 -7.253 5.789 1.00 0.00 O ATOM 486 CB GLU A 33 -20.390 -5.901 8.474 1.00 0.00 C ATOM 487 CG GLU A 33 -19.799 -5.207 9.690 1.00 0.00 C ATOM 488 CD GLU A 33 -20.391 -5.708 10.992 1.00 0.00 C ATOM 489 OE1 GLU A 33 -20.121 -6.872 11.356 1.00 0.00 O ATOM 490 OE2 GLU A 33 -21.122 -4.937 11.648 1.00 0.00 O ATOM 0 H GLU A 33 -21.086 -3.667 7.680 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.834 -5.159 7.192 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.477 -5.834 8.520 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.134 -6.960 8.510 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.720 -5.361 9.703 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -19.967 -4.133 9.608 1.00 0.00 H new ATOM 497 N THR A 34 -21.302 -6.055 5.296 1.00 0.00 N ATOM 498 CA THR A 34 -21.698 -6.916 4.189 1.00 0.00 C ATOM 499 C THR A 34 -20.904 -6.591 2.929 1.00 0.00 C ATOM 500 O THR A 34 -20.525 -7.488 2.174 1.00 0.00 O ATOM 501 CB THR A 34 -23.202 -6.780 3.883 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.564 -7.656 2.810 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.552 -5.347 3.514 1.00 0.00 C ATOM 0 H THR A 34 -21.930 -5.269 5.465 1.00 0.00 H new ATOM 0 HA THR A 34 -21.487 -7.941 4.494 1.00 0.00 H new ATOM 0 HB THR A 34 -23.759 -7.054 4.779 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.522 -7.565 2.622 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.619 -5.276 3.302 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.302 -4.686 4.344 1.00 0.00 H new ATOM 0 HG23 THR A 34 -22.986 -5.050 2.631 1.00 0.00 H new ATOM 511 N ASP A 35 -20.654 -5.306 2.708 1.00 0.00 N ATOM 512 CA ASP A 35 -19.902 -4.863 1.538 1.00 0.00 C ATOM 513 C ASP A 35 -18.405 -4.845 1.831 1.00 0.00 C ATOM 514 O ASP A 35 -17.589 -4.640 0.930 1.00 0.00 O ATOM 515 CB ASP A 35 -20.366 -3.471 1.104 1.00 0.00 C ATOM 516 CG ASP A 35 -20.053 -2.408 2.138 1.00 0.00 C ATOM 517 OD1 ASP A 35 -18.966 -2.475 2.748 1.00 0.00 O ATOM 518 OD2 ASP A 35 -20.896 -1.508 2.338 1.00 0.00 O ATOM 0 H ASP A 35 -20.960 -4.552 3.323 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.088 -5.568 0.728 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -19.886 -3.209 0.161 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -21.440 -3.490 0.921 1.00 0.00 H new ATOM 523 N ILE A 36 -18.051 -5.061 3.093 1.00 0.00 N ATOM 524 CA ILE A 36 -16.652 -5.070 3.503 1.00 0.00 C ATOM 525 C ILE A 36 -15.888 -6.202 2.824 1.00 0.00 C ATOM 526 O ILE A 36 -14.906 -5.983 2.115 1.00 0.00 O ATOM 527 CB ILE A 36 -16.513 -5.215 5.030 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.477 -3.837 5.694 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.262 -6.008 5.375 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.598 -3.889 7.200 1.00 0.00 C ATOM 0 H ILE A 36 -18.713 -5.232 3.849 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.228 -4.114 3.198 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.379 -5.757 5.409 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.544 -3.339 5.430 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.288 -3.228 5.293 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.178 -6.102 6.458 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.326 -7.000 4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.385 -5.491 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.565 -2.877 7.603 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.544 -4.357 7.473 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.773 -4.470 7.611 1.00 0.00 H new ATOM 542 N PRO A 37 -16.349 -7.442 3.044 1.00 0.00 N ATOM 543 CA PRO A 37 -15.724 -8.633 2.460 1.00 0.00 C ATOM 544 C PRO A 37 -15.934 -8.717 0.951 1.00 0.00 C ATOM 545 O PRO A 37 -15.094 -9.253 0.229 1.00 0.00 O ATOM 546 CB PRO A 37 -16.440 -9.789 3.164 1.00 0.00 C ATOM 547 CG PRO A 37 -17.759 -9.227 3.569 1.00 0.00 C ATOM 548 CD PRO A 37 -17.515 -7.777 3.878 1.00 0.00 C ATOM 0 HA PRO A 37 -14.643 -8.635 2.597 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.561 -10.644 2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.875 -10.136 4.029 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.492 -9.337 2.770 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.155 -9.750 4.439 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.379 -7.162 3.627 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.310 -7.621 4.937 1.00 0.00 H new ATOM 556 N GLN A 38 -17.057 -8.184 0.484 1.00 0.00 N ATOM 557 CA GLN A 38 -17.376 -8.199 -0.939 1.00 0.00 C ATOM 558 C GLN A 38 -16.449 -7.269 -1.714 1.00 0.00 C ATOM 559 O GLN A 38 -15.976 -7.608 -2.799 1.00 0.00 O ATOM 560 CB GLN A 38 -18.832 -7.791 -1.162 1.00 0.00 C ATOM 561 CG GLN A 38 -19.235 -7.749 -2.627 1.00 0.00 C ATOM 562 CD GLN A 38 -19.099 -9.096 -3.309 1.00 0.00 C ATOM 563 OE1 GLN A 38 -19.172 -10.141 -2.663 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.901 -9.078 -4.621 1.00 0.00 N ATOM 0 H GLN A 38 -17.762 -7.736 1.070 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.232 -9.215 -1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.481 -8.490 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.997 -6.808 -0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.267 -7.409 -2.706 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.618 -7.018 -3.149 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -18.847 -8.188 -5.116 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -18.803 -9.954 -5.134 1.00 0.00 H new ATOM 573 N LEU A 39 -16.194 -6.093 -1.150 1.00 0.00 N ATOM 574 CA LEU A 39 -15.324 -5.111 -1.789 1.00 0.00 C ATOM 575 C LEU A 39 -13.859 -5.516 -1.660 1.00 0.00 C ATOM 576 O LEU A 39 -13.091 -5.420 -2.617 1.00 0.00 O ATOM 577 CB LEU A 39 -15.540 -3.729 -1.170 1.00 0.00 C ATOM 578 CG LEU A 39 -16.860 -3.037 -1.516 1.00 0.00 C ATOM 579 CD1 LEU A 39 -17.158 -1.929 -0.518 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.816 -2.485 -2.933 1.00 0.00 C ATOM 0 H LEU A 39 -16.577 -5.796 -0.252 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.579 -5.071 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.476 -3.824 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.721 -3.081 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.662 -3.773 -1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.100 -1.448 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.232 -2.352 0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.355 -1.192 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.763 -1.996 -3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.005 -1.762 -3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.649 -3.301 -3.636 1.00 0.00 H new ATOM 592 N SER A 40 -13.479 -5.970 -0.469 1.00 0.00 N ATOM 593 CA SER A 40 -12.107 -6.388 -0.213 1.00 0.00 C ATOM 594 C SER A 40 -11.667 -7.452 -1.216 1.00 0.00 C ATOM 595 O SER A 40 -10.521 -7.461 -1.663 1.00 0.00 O ATOM 596 CB SER A 40 -11.972 -6.927 1.212 1.00 0.00 C ATOM 597 OG SER A 40 -10.616 -6.946 1.625 1.00 0.00 O ATOM 0 H SER A 40 -14.103 -6.057 0.333 1.00 0.00 H new ATOM 0 HA SER A 40 -11.461 -5.517 -0.326 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.554 -6.308 1.895 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.385 -7.934 1.264 1.00 0.00 H new ATOM 0 HG SER A 40 -10.147 -7.679 1.174 1.00 0.00 H new ATOM 603 N GLN A 41 -12.587 -8.347 -1.561 1.00 0.00 N ATOM 604 CA GLN A 41 -12.295 -9.415 -2.509 1.00 0.00 C ATOM 605 C GLN A 41 -12.031 -8.850 -3.902 1.00 0.00 C ATOM 606 O GLN A 41 -11.305 -9.447 -4.696 1.00 0.00 O ATOM 607 CB GLN A 41 -13.455 -10.411 -2.561 1.00 0.00 C ATOM 608 CG GLN A 41 -13.408 -11.456 -1.458 1.00 0.00 C ATOM 609 CD GLN A 41 -14.495 -12.505 -1.603 1.00 0.00 C ATOM 610 OE1 GLN A 41 -14.213 -13.679 -1.842 1.00 0.00 O ATOM 611 NE2 GLN A 41 -15.746 -12.084 -1.456 1.00 0.00 N ATOM 0 H GLN A 41 -13.540 -8.354 -1.198 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.397 -9.932 -2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.396 -9.865 -2.493 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.448 -10.914 -3.528 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.433 -11.944 -1.466 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.510 -10.963 -0.491 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -15.933 -11.101 -1.258 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -16.519 -12.744 -1.541 1.00 0.00 H new ATOM 620 N ALA A 42 -12.626 -7.698 -4.189 1.00 0.00 N ATOM 621 CA ALA A 42 -12.454 -7.052 -5.485 1.00 0.00 C ATOM 622 C ALA A 42 -11.175 -6.221 -5.519 1.00 0.00 C ATOM 623 O ALA A 42 -10.400 -6.298 -6.471 1.00 0.00 O ATOM 624 CB ALA A 42 -13.659 -6.182 -5.805 1.00 0.00 C ATOM 0 H ALA A 42 -13.231 -7.192 -3.542 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.371 -7.831 -6.243 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.517 -5.706 -6.775 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.557 -6.800 -5.832 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.769 -5.416 -5.038 1.00 0.00 H new ATOM 630 N SER A 43 -10.963 -5.429 -4.473 1.00 0.00 N ATOM 631 CA SER A 43 -9.781 -4.580 -4.386 1.00 0.00 C ATOM 632 C SER A 43 -8.529 -5.416 -4.136 1.00 0.00 C ATOM 633 O SER A 43 -7.422 -4.884 -4.047 1.00 0.00 O ATOM 634 CB SER A 43 -9.949 -3.547 -3.270 1.00 0.00 C ATOM 635 OG SER A 43 -11.159 -2.824 -3.423 1.00 0.00 O ATOM 0 H SER A 43 -11.594 -5.358 -3.675 1.00 0.00 H new ATOM 0 HA SER A 43 -9.667 -4.061 -5.337 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.941 -4.048 -2.302 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.105 -2.857 -3.279 1.00 0.00 H new ATOM 0 HG SER A 43 -11.756 -3.022 -2.671 1.00 0.00 H new ATOM 641 N ARG A 44 -8.714 -6.727 -4.023 1.00 0.00 N ATOM 642 CA ARG A 44 -7.601 -7.638 -3.781 1.00 0.00 C ATOM 643 C ARG A 44 -6.905 -7.308 -2.464 1.00 0.00 C ATOM 644 O ARG A 44 -5.686 -7.432 -2.345 1.00 0.00 O ATOM 645 CB ARG A 44 -6.596 -7.564 -4.933 1.00 0.00 C ATOM 646 CG ARG A 44 -7.213 -7.826 -6.297 1.00 0.00 C ATOM 647 CD ARG A 44 -7.196 -9.309 -6.641 1.00 0.00 C ATOM 648 NE ARG A 44 -5.920 -9.721 -7.218 1.00 0.00 N ATOM 649 CZ ARG A 44 -5.535 -10.989 -7.319 1.00 0.00 C ATOM 650 NH1 ARG A 44 -6.324 -11.961 -6.885 1.00 0.00 N ATOM 651 NH2 ARG A 44 -4.358 -11.285 -7.857 1.00 0.00 N ATOM 0 H ARG A 44 -9.624 -7.182 -4.095 1.00 0.00 H new ATOM 0 HA ARG A 44 -7.999 -8.651 -3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.132 -6.578 -4.937 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.801 -8.289 -4.758 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.240 -7.460 -6.309 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.667 -7.269 -7.058 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.392 -9.892 -5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.000 -9.527 -7.344 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.290 -8.997 -7.562 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.229 -11.737 -6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.026 -12.933 -6.964 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.749 -10.539 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.063 -12.258 -7.934 1.00 0.00 H new ATOM 665 N LEU A 45 -7.689 -6.888 -1.477 1.00 0.00 N ATOM 666 CA LEU A 45 -7.148 -6.541 -0.167 1.00 0.00 C ATOM 667 C LEU A 45 -7.744 -7.429 0.922 1.00 0.00 C ATOM 668 O LEU A 45 -8.563 -8.304 0.642 1.00 0.00 O ATOM 669 CB LEU A 45 -7.429 -5.071 0.149 1.00 0.00 C ATOM 670 CG LEU A 45 -7.024 -4.063 -0.927 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.685 -2.717 -0.676 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.510 -3.916 -0.977 1.00 0.00 C ATOM 0 H LEU A 45 -8.700 -6.780 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.070 -6.702 -0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.496 -4.959 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.911 -4.813 1.073 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.365 -4.436 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.384 -2.014 -1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.768 -2.835 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.377 -2.336 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.240 -3.195 -1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.146 -3.567 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.058 -4.881 -1.208 1.00 0.00 H new ATOM 684 N SER A 46 -7.328 -7.195 2.162 1.00 0.00 N ATOM 685 CA SER A 46 -7.819 -7.976 3.291 1.00 0.00 C ATOM 686 C SER A 46 -8.968 -7.256 3.991 1.00 0.00 C ATOM 687 O SER A 46 -9.091 -6.032 3.911 1.00 0.00 O ATOM 688 CB SER A 46 -6.687 -8.239 4.288 1.00 0.00 C ATOM 689 OG SER A 46 -6.637 -7.231 5.281 1.00 0.00 O ATOM 0 H SER A 46 -6.653 -6.472 2.410 1.00 0.00 H new ATOM 0 HA SER A 46 -8.187 -8.928 2.909 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.832 -9.211 4.759 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.735 -8.280 3.759 1.00 0.00 H new ATOM 0 HG SER A 46 -5.907 -7.423 5.906 1.00 0.00 H new ATOM 695 N THR A 47 -9.810 -8.024 4.675 1.00 0.00 N ATOM 696 CA THR A 47 -10.951 -7.461 5.388 1.00 0.00 C ATOM 697 C THR A 47 -10.534 -6.263 6.233 1.00 0.00 C ATOM 698 O THR A 47 -11.331 -5.356 6.475 1.00 0.00 O ATOM 699 CB THR A 47 -11.618 -8.510 6.297 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.623 -9.787 5.650 1.00 0.00 O ATOM 701 CG2 THR A 47 -13.043 -8.102 6.638 1.00 0.00 C ATOM 0 H THR A 47 -9.724 -9.038 4.751 1.00 0.00 H new ATOM 0 HA THR A 47 -11.668 -7.137 4.633 1.00 0.00 H new ATOM 0 HB THR A 47 -11.045 -8.575 7.222 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.047 -10.449 6.235 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.494 -8.858 7.281 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.033 -7.144 7.157 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.625 -8.012 5.721 1.00 0.00 H new ATOM 709 N GLN A 48 -9.282 -6.265 6.679 1.00 0.00 N ATOM 710 CA GLN A 48 -8.761 -5.177 7.498 1.00 0.00 C ATOM 711 C GLN A 48 -8.332 -3.999 6.629 1.00 0.00 C ATOM 712 O GLN A 48 -8.618 -2.845 6.948 1.00 0.00 O ATOM 713 CB GLN A 48 -7.579 -5.663 8.338 1.00 0.00 C ATOM 714 CG GLN A 48 -6.958 -4.577 9.200 1.00 0.00 C ATOM 715 CD GLN A 48 -7.751 -4.310 10.465 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.723 -5.101 11.408 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.467 -3.192 10.491 1.00 0.00 N ATOM 0 H GLN A 48 -8.610 -7.008 6.487 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.557 -4.844 8.163 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.911 -6.479 8.980 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.816 -6.070 7.675 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.942 -4.867 9.467 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.885 -3.657 8.621 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.462 -2.564 9.687 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.022 -2.961 11.315 1.00 0.00 H new ATOM 726 N GLN A 49 -7.646 -4.298 5.531 1.00 0.00 N ATOM 727 CA GLN A 49 -7.177 -3.264 4.617 1.00 0.00 C ATOM 728 C GLN A 49 -8.294 -2.278 4.291 1.00 0.00 C ATOM 729 O GLN A 49 -8.143 -1.069 4.468 1.00 0.00 O ATOM 730 CB GLN A 49 -6.645 -3.894 3.329 1.00 0.00 C ATOM 731 CG GLN A 49 -5.240 -4.459 3.463 1.00 0.00 C ATOM 732 CD GLN A 49 -4.167 -3.421 3.207 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.095 -2.935 1.973 1.00 0.00 O flip ATOM 734 NE2 GLN A 49 -3.409 -3.058 4.107 1.00 0.00 N flip ATOM 0 H GLN A 49 -7.403 -5.249 5.253 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.369 -2.721 5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.320 -4.691 3.019 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.652 -3.144 2.538 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.112 -4.869 4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.116 -5.285 2.762 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.499 -3.457 5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.691 -2.358 3.918 1.00 0.00 H new ATOM 743 N VAL A 50 -9.419 -2.803 3.813 1.00 0.00 N ATOM 744 CA VAL A 50 -10.563 -1.969 3.462 1.00 0.00 C ATOM 745 C VAL A 50 -11.040 -1.158 4.662 1.00 0.00 C ATOM 746 O VAL A 50 -11.398 0.013 4.531 1.00 0.00 O ATOM 747 CB VAL A 50 -11.733 -2.819 2.933 1.00 0.00 C ATOM 748 CG1 VAL A 50 -12.978 -1.962 2.759 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.353 -3.492 1.622 1.00 0.00 C ATOM 0 H VAL A 50 -9.562 -3.801 3.660 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.232 -1.289 2.677 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.954 -3.597 3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.795 -2.579 2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.260 -1.531 3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.772 -1.162 2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.192 -4.089 1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.105 -2.732 0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.490 -4.138 1.782 1.00 0.00 H new ATOM 759 N LEU A 51 -11.040 -1.788 5.832 1.00 0.00 N ATOM 760 CA LEU A 51 -11.472 -1.123 7.057 1.00 0.00 C ATOM 761 C LEU A 51 -10.625 0.114 7.334 1.00 0.00 C ATOM 762 O LEU A 51 -11.140 1.148 7.761 1.00 0.00 O ATOM 763 CB LEU A 51 -11.387 -2.089 8.241 1.00 0.00 C ATOM 764 CG LEU A 51 -12.625 -2.951 8.495 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.278 -4.136 9.382 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.733 -2.119 9.124 1.00 0.00 C ATOM 0 H LEU A 51 -10.746 -2.757 5.958 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.507 -0.809 6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.535 -2.750 8.084 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.181 -1.511 9.142 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.981 -3.332 7.538 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.171 -4.737 9.552 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.517 -4.745 8.894 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.896 -3.776 10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.606 -2.748 9.298 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.386 -1.709 10.073 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.001 -1.303 8.453 1.00 0.00 H new ATOM 778 N ASP A 52 -9.325 0.002 7.086 1.00 0.00 N ATOM 779 CA ASP A 52 -8.407 1.113 7.306 1.00 0.00 C ATOM 780 C ASP A 52 -8.493 2.123 6.165 1.00 0.00 C ATOM 781 O ASP A 52 -8.280 3.318 6.365 1.00 0.00 O ATOM 782 CB ASP A 52 -6.972 0.598 7.440 1.00 0.00 C ATOM 783 CG ASP A 52 -6.109 1.508 8.292 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.642 2.110 9.245 1.00 0.00 O ATOM 785 OD2 ASP A 52 -4.899 1.618 8.002 1.00 0.00 O ATOM 0 H ASP A 52 -8.883 -0.847 6.733 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.694 1.612 8.232 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.986 -0.400 7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.528 0.504 6.449 1.00 0.00 H new ATOM 790 N TRP A 53 -8.804 1.633 4.971 1.00 0.00 N ATOM 791 CA TRP A 53 -8.917 2.493 3.798 1.00 0.00 C ATOM 792 C TRP A 53 -10.006 3.541 3.995 1.00 0.00 C ATOM 793 O TRP A 53 -9.774 4.735 3.804 1.00 0.00 O ATOM 794 CB TRP A 53 -9.217 1.655 2.554 1.00 0.00 C ATOM 795 CG TRP A 53 -8.909 2.366 1.271 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.748 2.299 0.554 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.775 3.254 0.554 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.840 3.091 -0.565 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.073 3.687 -0.588 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.074 3.724 0.765 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.629 4.566 -1.513 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.624 4.597 -0.154 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.902 5.011 -1.282 1.00 0.00 C ATOM 0 H TRP A 53 -8.982 0.645 4.789 1.00 0.00 H new ATOM 0 HA TRP A 53 -7.965 3.007 3.661 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.638 0.732 2.598 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.270 1.372 2.561 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -6.885 1.710 0.827 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.109 3.215 -1.265 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.638 3.410 1.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.075 4.886 -2.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.627 4.967 -0.001 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.359 5.694 -1.982 1.00 0.00 H new ATOM 814 N PHE A 54 -11.196 3.089 4.379 1.00 0.00 N ATOM 815 CA PHE A 54 -12.321 3.990 4.601 1.00 0.00 C ATOM 816 C PHE A 54 -12.069 4.887 5.809 1.00 0.00 C ATOM 817 O PHE A 54 -12.357 6.084 5.776 1.00 0.00 O ATOM 818 CB PHE A 54 -13.609 3.189 4.806 1.00 0.00 C ATOM 819 CG PHE A 54 -14.237 2.724 3.524 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.579 1.823 2.702 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.484 3.190 3.139 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.154 1.393 1.521 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.064 2.762 1.959 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.398 1.864 1.149 1.00 0.00 C ATOM 0 H PHE A 54 -11.406 2.104 4.543 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.429 4.621 3.719 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.393 2.322 5.430 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.326 3.803 5.351 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.606 1.453 2.988 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.008 3.895 3.767 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.631 0.690 0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.038 3.130 1.671 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.849 1.530 0.226 1.00 0.00 H new ATOM 834 N ASP A 55 -11.531 4.301 6.872 1.00 0.00 N ATOM 835 CA ASP A 55 -11.239 5.047 8.091 1.00 0.00 C ATOM 836 C ASP A 55 -10.575 6.381 7.766 1.00 0.00 C ATOM 837 O ASP A 55 -10.948 7.421 8.310 1.00 0.00 O ATOM 838 CB ASP A 55 -10.336 4.226 9.013 1.00 0.00 C ATOM 839 CG ASP A 55 -10.417 4.680 10.457 1.00 0.00 C ATOM 840 OD1 ASP A 55 -11.493 4.519 11.069 1.00 0.00 O ATOM 841 OD2 ASP A 55 -9.405 5.196 10.974 1.00 0.00 O ATOM 0 H ASP A 55 -11.288 3.311 6.915 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.182 5.245 8.600 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -10.617 3.175 8.949 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.305 4.302 8.669 1.00 0.00 H new ATOM 846 N SER A 56 -9.589 6.344 6.875 1.00 0.00 N ATOM 847 CA SER A 56 -8.870 7.550 6.481 1.00 0.00 C ATOM 848 C SER A 56 -9.810 8.552 5.818 1.00 0.00 C ATOM 849 O SER A 56 -9.705 9.758 6.039 1.00 0.00 O ATOM 850 CB SER A 56 -7.726 7.199 5.526 1.00 0.00 C ATOM 851 OG SER A 56 -6.735 8.211 5.523 1.00 0.00 O ATOM 0 H SER A 56 -9.270 5.493 6.413 1.00 0.00 H new ATOM 0 HA SER A 56 -8.457 8.006 7.381 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.280 6.250 5.822 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.118 7.066 4.518 1.00 0.00 H new ATOM 0 HG SER A 56 -6.015 7.962 4.906 1.00 0.00 H new