USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 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 K(o=0,f=-1.4) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 29 GLN : amide:sc= -0.0465 X(o=-0.047,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.342 K(o=-0.34,f=-0.91) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 40 SER OG : rot -71:sc= 0.695 USER MOD Single : A 41 GLN : amide:sc= -0.517 X(o=-0.52,f=-0.9) USER MOD Single : A 43 SER OG : rot 71:sc= 0.554 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.0175 F(o=-0.77,f=-0.017) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.047 -4.062 -6.112 1.00 0.00 N ATOM 189 CA PRO A 16 -4.446 -4.101 -5.679 1.00 0.00 C ATOM 190 C PRO A 16 -5.306 -3.070 -6.401 1.00 0.00 C ATOM 191 O PRO A 16 -4.794 -2.088 -6.941 1.00 0.00 O ATOM 192 CB PRO A 16 -4.365 -3.777 -4.185 1.00 0.00 C ATOM 193 CG PRO A 16 -3.107 -2.994 -4.035 1.00 0.00 C ATOM 194 CD PRO A 16 -2.155 -3.540 -5.062 1.00 0.00 C ATOM 0 HA PRO A 16 -4.912 -5.062 -5.896 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.231 -3.202 -3.857 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.340 -4.686 -3.584 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.287 -1.931 -4.196 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.699 -3.099 -3.030 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.492 -2.765 -5.447 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.522 -4.324 -4.646 1.00 0.00 H new ATOM 202 N ASP A 17 -6.615 -3.297 -6.407 1.00 0.00 N ATOM 203 CA ASP A 17 -7.547 -2.386 -7.063 1.00 0.00 C ATOM 204 C ASP A 17 -8.280 -1.528 -6.036 1.00 0.00 C ATOM 205 O ASP A 17 -9.083 -2.032 -5.251 1.00 0.00 O ATOM 206 CB ASP A 17 -8.554 -3.170 -7.903 1.00 0.00 C ATOM 207 CG ASP A 17 -7.941 -4.400 -8.544 1.00 0.00 C ATOM 208 OD1 ASP A 17 -6.769 -4.325 -8.969 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.633 -5.438 -8.620 1.00 0.00 O ATOM 0 H ASP A 17 -7.055 -4.104 -5.965 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.975 -1.729 -7.718 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.391 -3.471 -7.273 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.957 -2.521 -8.681 1.00 0.00 H new ATOM 214 N ILE A 18 -7.998 -0.229 -6.048 1.00 0.00 N ATOM 215 CA ILE A 18 -8.631 0.698 -5.118 1.00 0.00 C ATOM 216 C ILE A 18 -9.888 1.311 -5.725 1.00 0.00 C ATOM 217 O ILE A 18 -10.742 1.834 -5.009 1.00 0.00 O ATOM 218 CB ILE A 18 -7.669 1.828 -4.707 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.244 1.289 -4.570 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.127 2.466 -3.404 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.029 0.458 -3.324 1.00 0.00 C ATOM 0 H ILE A 18 -7.336 0.205 -6.691 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.901 0.122 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.676 2.592 -5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.007 0.684 -5.445 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.547 2.127 -4.563 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.437 3.263 -3.127 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.127 2.881 -3.534 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.146 1.712 -2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.997 0.109 -3.293 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.234 1.065 -2.442 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.701 -0.400 -3.338 1.00 0.00 H new ATOM 233 N GLN A 19 -9.995 1.242 -7.047 1.00 0.00 N ATOM 234 CA GLN A 19 -11.149 1.789 -7.751 1.00 0.00 C ATOM 235 C GLN A 19 -12.451 1.294 -7.130 1.00 0.00 C ATOM 236 O GLN A 19 -13.385 2.059 -6.891 1.00 0.00 O ATOM 237 CB GLN A 19 -11.100 1.409 -9.231 1.00 0.00 C ATOM 238 CG GLN A 19 -10.423 2.453 -10.105 1.00 0.00 C ATOM 239 CD GLN A 19 -11.332 3.622 -10.428 1.00 0.00 C ATOM 240 OE1 GLN A 19 -12.378 3.802 -9.802 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.938 4.425 -11.409 1.00 0.00 N ATOM 0 H GLN A 19 -9.296 0.812 -7.653 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.114 2.875 -7.662 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.572 0.461 -9.337 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.117 1.250 -9.591 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.530 2.821 -9.599 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.094 1.986 -11.033 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.064 4.238 -11.901 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.509 5.229 -11.671 1.00 0.00 H new ATOM 250 N PRO A 20 -12.515 -0.019 -6.860 1.00 0.00 N ATOM 251 CA PRO A 20 -13.698 -0.647 -6.263 1.00 0.00 C ATOM 252 C PRO A 20 -14.211 0.119 -5.048 1.00 0.00 C ATOM 253 O PRO A 20 -15.412 0.356 -4.912 1.00 0.00 O ATOM 254 CB PRO A 20 -13.193 -2.031 -5.847 1.00 0.00 C ATOM 255 CG PRO A 20 -12.055 -2.311 -6.767 1.00 0.00 C ATOM 256 CD PRO A 20 -11.440 -0.991 -7.117 1.00 0.00 C ATOM 0 HA PRO A 20 -14.538 -0.675 -6.957 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.871 -2.039 -4.806 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.975 -2.784 -5.944 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.324 -2.962 -6.289 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.401 -2.825 -7.664 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.561 -0.785 -6.506 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.118 -0.964 -8.158 1.00 0.00 H new ATOM 264 N LEU A 21 -13.294 0.507 -4.169 1.00 0.00 N ATOM 265 CA LEU A 21 -13.653 1.248 -2.965 1.00 0.00 C ATOM 266 C LEU A 21 -13.828 2.732 -3.271 1.00 0.00 C ATOM 267 O LEU A 21 -14.702 3.392 -2.709 1.00 0.00 O ATOM 268 CB LEU A 21 -12.582 1.062 -1.888 1.00 0.00 C ATOM 269 CG LEU A 21 -12.047 -0.360 -1.714 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.603 -0.332 -1.236 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.917 -1.142 -0.742 1.00 0.00 C ATOM 0 H LEU A 21 -12.296 0.321 -4.267 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.601 0.856 -2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.744 1.719 -2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.992 1.394 -0.934 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.078 -0.860 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.239 -1.353 -1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.987 0.190 -1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.547 0.187 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.521 -2.151 -0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.918 -0.644 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.936 -1.192 -1.125 1.00 0.00 H new ATOM 283 N GLU A 22 -12.995 3.249 -4.168 1.00 0.00 N ATOM 284 CA GLU A 22 -13.059 4.655 -4.549 1.00 0.00 C ATOM 285 C GLU A 22 -14.461 5.024 -5.027 1.00 0.00 C ATOM 286 O GLU A 22 -15.019 6.043 -4.617 1.00 0.00 O ATOM 287 CB GLU A 22 -12.038 4.956 -5.649 1.00 0.00 C ATOM 288 CG GLU A 22 -10.600 4.972 -5.156 1.00 0.00 C ATOM 289 CD GLU A 22 -9.714 5.889 -5.976 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.685 7.103 -5.684 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.049 5.393 -6.910 1.00 0.00 O ATOM 0 H GLU A 22 -12.268 2.716 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.822 5.255 -3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.135 4.209 -6.437 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.271 5.923 -6.095 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.580 5.290 -4.114 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.197 3.960 -5.188 1.00 0.00 H new ATOM 298 N ARG A 23 -15.022 4.191 -5.897 1.00 0.00 N ATOM 299 CA ARG A 23 -16.357 4.430 -6.432 1.00 0.00 C ATOM 300 C ARG A 23 -17.414 4.294 -5.339 1.00 0.00 C ATOM 301 O ARG A 23 -18.153 5.236 -5.055 1.00 0.00 O ATOM 302 CB ARG A 23 -16.657 3.453 -7.570 1.00 0.00 C ATOM 303 CG ARG A 23 -16.099 3.895 -8.914 1.00 0.00 C ATOM 304 CD ARG A 23 -16.995 4.928 -9.576 1.00 0.00 C ATOM 305 NE ARG A 23 -18.057 4.308 -10.365 1.00 0.00 N ATOM 306 CZ ARG A 23 -18.752 4.951 -11.296 1.00 0.00 C ATOM 307 NH1 ARG A 23 -18.500 6.226 -11.554 1.00 0.00 N ATOM 308 NH2 ARG A 23 -19.703 4.318 -11.972 1.00 0.00 N ATOM 0 H ARG A 23 -14.573 3.345 -6.246 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.388 5.448 -6.819 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.244 2.476 -7.318 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.737 3.330 -7.657 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.102 4.312 -8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -15.995 3.029 -9.568 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.437 5.567 -8.812 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.394 5.570 -10.219 1.00 0.00 H new ATOM 0 HE ARG A 23 -18.277 3.327 -10.191 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.770 6.716 -11.037 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -19.036 6.717 -12.270 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.901 3.337 -11.777 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -20.236 4.813 -12.687 1.00 0.00 H new ATOM 322 N TYR A 24 -17.478 3.116 -4.730 1.00 0.00 N ATOM 323 CA TYR A 24 -18.446 2.855 -3.671 1.00 0.00 C ATOM 324 C TYR A 24 -18.489 4.010 -2.675 1.00 0.00 C ATOM 325 O TYR A 24 -19.543 4.335 -2.131 1.00 0.00 O ATOM 326 CB TYR A 24 -18.100 1.554 -2.944 1.00 0.00 C ATOM 327 CG TYR A 24 -19.260 0.963 -2.175 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.276 0.277 -2.830 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.339 1.089 -0.794 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.338 -0.263 -2.131 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.396 0.551 -0.087 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.394 -0.124 -0.760 1.00 0.00 C ATOM 333 OH TYR A 24 -22.449 -0.662 -0.059 1.00 0.00 O ATOM 0 H TYR A 24 -16.871 2.326 -4.951 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.430 2.757 -4.130 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.748 0.823 -3.672 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.276 1.741 -2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.234 0.164 -3.903 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.560 1.617 -0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.120 -0.791 -2.655 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.441 0.658 0.987 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.336 -0.476 0.897 1.00 0.00 H new ATOM 343 N TRP A 25 -17.334 4.626 -2.445 1.00 0.00 N ATOM 344 CA TRP A 25 -17.239 5.746 -1.515 1.00 0.00 C ATOM 345 C TRP A 25 -18.046 6.939 -2.016 1.00 0.00 C ATOM 346 O TRP A 25 -18.933 7.434 -1.321 1.00 0.00 O ATOM 347 CB TRP A 25 -15.777 6.149 -1.320 1.00 0.00 C ATOM 348 CG TRP A 25 -15.603 7.336 -0.420 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.132 8.569 -0.772 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.898 7.401 0.979 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.115 9.396 0.325 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.581 8.704 1.411 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.400 6.487 1.909 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.750 9.111 2.732 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.567 6.892 3.219 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.243 8.195 3.621 1.00 0.00 C ATOM 0 H TRP A 25 -16.452 4.369 -2.889 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.652 5.428 -0.558 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.227 5.304 -0.906 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.336 6.371 -2.292 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.819 8.852 -1.766 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.805 10.368 0.330 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.653 5.481 1.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.501 10.114 3.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -16.954 6.193 3.946 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.385 8.482 4.653 1.00 0.00 H new ATOM 367 N ALA A 26 -17.733 7.394 -3.224 1.00 0.00 N ATOM 368 CA ALA A 26 -18.431 8.528 -3.817 1.00 0.00 C ATOM 369 C ALA A 26 -19.871 8.165 -4.164 1.00 0.00 C ATOM 370 O ALA A 26 -20.717 9.042 -4.336 1.00 0.00 O ATOM 371 CB ALA A 26 -17.693 9.011 -5.057 1.00 0.00 C ATOM 0 H ALA A 26 -17.001 6.995 -3.811 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.454 9.334 -3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -18.225 9.858 -5.490 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.684 9.318 -4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.641 8.203 -5.787 1.00 0.00 H new ATOM 377 N ALA A 27 -20.142 6.868 -4.265 1.00 0.00 N ATOM 378 CA ALA A 27 -21.480 6.390 -4.590 1.00 0.00 C ATOM 379 C ALA A 27 -22.402 6.475 -3.379 1.00 0.00 C ATOM 380 O ALA A 27 -23.457 7.110 -3.433 1.00 0.00 O ATOM 381 CB ALA A 27 -21.419 4.962 -5.110 1.00 0.00 C ATOM 0 H ALA A 27 -19.452 6.129 -4.126 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.888 7.032 -5.371 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.426 4.618 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.802 4.928 -6.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.986 4.315 -4.347 1.00 0.00 H new ATOM 387 N HIS A 28 -22.000 5.833 -2.287 1.00 0.00 N ATOM 388 CA HIS A 28 -22.791 5.836 -1.063 1.00 0.00 C ATOM 389 C HIS A 28 -22.023 6.497 0.078 1.00 0.00 C ATOM 390 O HIS A 28 -22.612 7.154 0.937 1.00 0.00 O ATOM 391 CB HIS A 28 -23.176 4.408 -0.675 1.00 0.00 C ATOM 392 CG HIS A 28 -24.158 3.777 -1.612 1.00 0.00 C ATOM 393 ND1 HIS A 28 -25.437 4.257 -1.799 1.00 0.00 N ATOM 394 CD2 HIS A 28 -24.042 2.697 -2.420 1.00 0.00 C ATOM 395 CE1 HIS A 28 -26.066 3.500 -2.679 1.00 0.00 C ATOM 396 NE2 HIS A 28 -25.241 2.545 -3.072 1.00 0.00 N ATOM 0 H HIS A 28 -21.130 5.304 -2.225 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.699 6.411 -1.248 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.276 3.795 -0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.598 4.415 0.330 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -23.169 2.071 -2.531 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -27.082 3.638 -3.020 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -25.459 1.814 -3.749 1.00 0.00 H new ATOM 405 N GLN A 29 -20.706 6.317 0.081 1.00 0.00 N ATOM 406 CA GLN A 29 -19.859 6.894 1.117 1.00 0.00 C ATOM 407 C GLN A 29 -20.163 6.275 2.478 1.00 0.00 C ATOM 408 O GLN A 29 -20.309 6.983 3.473 1.00 0.00 O ATOM 409 CB GLN A 29 -20.055 8.411 1.180 1.00 0.00 C ATOM 410 CG GLN A 29 -18.926 9.141 1.889 1.00 0.00 C ATOM 411 CD GLN A 29 -18.777 10.577 1.426 1.00 0.00 C ATOM 412 OE1 GLN A 29 -18.976 11.515 2.200 1.00 0.00 O ATOM 413 NE2 GLN A 29 -18.426 10.756 0.159 1.00 0.00 N ATOM 0 H GLN A 29 -20.203 5.776 -0.623 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.821 6.678 0.863 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.147 8.800 0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -20.993 8.627 1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.108 9.127 2.964 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -17.990 8.609 1.717 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.271 9.950 -0.446 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.311 11.700 -0.210 1.00 0.00 H new ATOM 422 N GLN A 30 -20.256 4.950 2.510 1.00 0.00 N ATOM 423 CA GLN A 30 -20.544 4.234 3.748 1.00 0.00 C ATOM 424 C GLN A 30 -20.187 2.757 3.620 1.00 0.00 C ATOM 425 O GLN A 30 -20.708 2.055 2.752 1.00 0.00 O ATOM 426 CB GLN A 30 -22.020 4.385 4.117 1.00 0.00 C ATOM 427 CG GLN A 30 -22.970 3.901 3.033 1.00 0.00 C ATOM 428 CD GLN A 30 -24.425 4.145 3.381 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.754 4.500 4.513 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.307 3.957 2.406 1.00 0.00 N ATOM 0 H GLN A 30 -20.136 4.350 1.694 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.933 4.668 4.539 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.215 3.830 5.034 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.228 5.434 4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.735 4.407 2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.814 2.835 2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.991 3.662 1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.301 4.107 2.581 1.00 0.00 H new ATOM 439 N LEU A 31 -19.296 2.291 4.487 1.00 0.00 N ATOM 440 CA LEU A 31 -18.869 0.897 4.472 1.00 0.00 C ATOM 441 C LEU A 31 -19.853 0.017 5.237 1.00 0.00 C ATOM 442 O LEU A 31 -20.327 0.387 6.310 1.00 0.00 O ATOM 443 CB LEU A 31 -17.471 0.764 5.078 1.00 0.00 C ATOM 444 CG LEU A 31 -16.879 -0.646 5.099 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.613 -1.134 3.683 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.601 -0.676 5.923 1.00 0.00 C ATOM 0 H LEU A 31 -18.855 2.859 5.210 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.842 0.563 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.793 1.413 4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.503 1.138 6.101 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.603 -1.316 5.563 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.192 -2.139 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.548 -1.151 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.908 -0.462 3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.194 -1.687 5.927 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.872 0.007 5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.820 -0.370 6.946 1.00 0.00 H new ATOM 458 N ARG A 32 -20.153 -1.150 4.677 1.00 0.00 N ATOM 459 CA ARG A 32 -21.079 -2.083 5.306 1.00 0.00 C ATOM 460 C ARG A 32 -20.419 -3.441 5.527 1.00 0.00 C ATOM 461 O ARG A 32 -19.777 -3.982 4.626 1.00 0.00 O ATOM 462 CB ARG A 32 -22.334 -2.249 4.446 1.00 0.00 C ATOM 463 CG ARG A 32 -22.938 -0.931 3.991 1.00 0.00 C ATOM 464 CD ARG A 32 -23.550 -0.167 5.155 1.00 0.00 C ATOM 465 NE ARG A 32 -24.926 -0.581 5.418 1.00 0.00 N ATOM 466 CZ ARG A 32 -25.524 -0.438 6.595 1.00 0.00 C ATOM 467 NH1 ARG A 32 -24.871 0.105 7.613 1.00 0.00 N ATOM 468 NH2 ARG A 32 -26.778 -0.839 6.757 1.00 0.00 N ATOM 0 H ARG A 32 -19.768 -1.472 3.789 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.362 -1.674 6.276 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.087 -2.848 3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.081 -2.805 5.012 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.168 -0.321 3.518 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.702 -1.121 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.947 -0.324 6.049 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.528 0.901 4.939 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.456 -1.003 4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -23.906 0.414 7.493 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -25.333 0.213 8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.284 -1.258 5.977 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -27.236 -0.728 7.662 1.00 0.00 H new ATOM 482 N GLU A 33 -20.579 -3.984 6.729 1.00 0.00 N ATOM 483 CA GLU A 33 -19.997 -5.277 7.067 1.00 0.00 C ATOM 484 C GLU A 33 -20.258 -6.297 5.963 1.00 0.00 C ATOM 485 O GLU A 33 -19.505 -7.258 5.797 1.00 0.00 O ATOM 486 CB GLU A 33 -20.565 -5.787 8.393 1.00 0.00 C ATOM 487 CG GLU A 33 -19.967 -5.108 9.614 1.00 0.00 C ATOM 488 CD GLU A 33 -20.892 -5.146 10.814 1.00 0.00 C ATOM 489 OE1 GLU A 33 -22.123 -5.068 10.619 1.00 0.00 O ATOM 490 OE2 GLU A 33 -20.384 -5.254 11.950 1.00 0.00 O ATOM 0 H GLU A 33 -21.107 -3.549 7.485 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.920 -5.146 7.169 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.645 -5.638 8.397 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.391 -6.861 8.464 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.025 -5.594 9.870 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -19.735 -4.071 9.371 1.00 0.00 H new ATOM 497 N THR A 34 -21.332 -6.082 5.210 1.00 0.00 N ATOM 498 CA THR A 34 -21.696 -6.983 4.122 1.00 0.00 C ATOM 499 C THR A 34 -20.879 -6.689 2.869 1.00 0.00 C ATOM 500 O THR A 34 -20.554 -7.596 2.103 1.00 0.00 O ATOM 501 CB THR A 34 -23.194 -6.874 3.782 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.981 -7.065 4.963 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.586 -7.906 2.734 1.00 0.00 C ATOM 0 H THR A 34 -21.965 -5.292 5.333 1.00 0.00 H new ATOM 0 HA THR A 34 -21.481 -7.996 4.463 1.00 0.00 H new ATOM 0 HB THR A 34 -23.381 -5.879 3.379 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.932 -6.992 4.738 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.648 -7.811 2.509 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.007 -7.740 1.826 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.384 -8.907 3.116 1.00 0.00 H new ATOM 511 N ASP A 35 -20.549 -5.418 2.668 1.00 0.00 N ATOM 512 CA ASP A 35 -19.767 -5.007 1.508 1.00 0.00 C ATOM 513 C ASP A 35 -18.274 -5.048 1.816 1.00 0.00 C ATOM 514 O ASP A 35 -17.441 -4.927 0.918 1.00 0.00 O ATOM 515 CB ASP A 35 -20.170 -3.598 1.068 1.00 0.00 C ATOM 516 CG ASP A 35 -21.463 -3.587 0.277 1.00 0.00 C ATOM 517 OD1 ASP A 35 -21.408 -3.788 -0.955 1.00 0.00 O ATOM 518 OD2 ASP A 35 -22.531 -3.377 0.889 1.00 0.00 O ATOM 0 H ASP A 35 -20.811 -4.655 3.293 1.00 0.00 H new ATOM 0 HA ASP A 35 -19.972 -5.706 0.697 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.280 -2.963 1.947 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.373 -3.168 0.462 1.00 0.00 H new ATOM 523 N ILE A 36 -17.942 -5.219 3.092 1.00 0.00 N ATOM 524 CA ILE A 36 -16.551 -5.277 3.518 1.00 0.00 C ATOM 525 C ILE A 36 -15.816 -6.430 2.843 1.00 0.00 C ATOM 526 O ILE A 36 -14.820 -6.241 2.144 1.00 0.00 O ATOM 527 CB ILE A 36 -16.435 -5.434 5.045 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.357 -4.060 5.716 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.217 -6.273 5.402 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.177 -4.130 7.217 1.00 0.00 C ATOM 0 H ILE A 36 -18.619 -5.320 3.848 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.092 -4.334 3.222 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.324 -5.947 5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.527 -3.500 5.284 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.267 -3.503 5.493 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.150 -6.374 6.485 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.310 -7.261 4.950 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.317 -5.786 5.027 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.130 -3.120 7.625 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.019 -4.662 7.660 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.252 -4.658 7.448 1.00 0.00 H new ATOM 542 N PRO A 37 -16.318 -7.656 3.054 1.00 0.00 N ATOM 543 CA PRO A 37 -15.727 -8.865 2.473 1.00 0.00 C ATOM 544 C PRO A 37 -15.924 -8.938 0.963 1.00 0.00 C ATOM 545 O PRO A 37 -15.101 -9.509 0.248 1.00 0.00 O ATOM 546 CB PRO A 37 -16.485 -9.999 3.166 1.00 0.00 C ATOM 547 CG PRO A 37 -17.790 -9.398 3.561 1.00 0.00 C ATOM 548 CD PRO A 37 -17.502 -7.956 3.877 1.00 0.00 C ATOM 0 HA PRO A 37 -14.648 -8.903 2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.627 -10.847 2.496 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.939 -10.366 4.035 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.519 -9.483 2.755 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.210 -9.911 4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.343 -7.313 3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.301 -7.810 4.938 1.00 0.00 H new ATOM 556 N GLN A 38 -17.018 -8.356 0.485 1.00 0.00 N ATOM 557 CA GLN A 38 -17.323 -8.355 -0.942 1.00 0.00 C ATOM 558 C GLN A 38 -16.402 -7.400 -1.695 1.00 0.00 C ATOM 559 O GLN A 38 -15.896 -7.726 -2.769 1.00 0.00 O ATOM 560 CB GLN A 38 -18.783 -7.964 -1.174 1.00 0.00 C ATOM 561 CG GLN A 38 -19.152 -7.834 -2.643 1.00 0.00 C ATOM 562 CD GLN A 38 -20.474 -7.124 -2.851 1.00 0.00 C ATOM 563 OE1 GLN A 38 -21.449 -7.379 -2.143 1.00 0.00 O ATOM 564 NE2 GLN A 38 -20.516 -6.224 -3.828 1.00 0.00 N ATOM 0 H GLN A 38 -17.709 -7.879 1.064 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.160 -9.363 -1.323 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.428 -8.710 -0.711 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.981 -7.016 -0.673 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -18.365 -7.289 -3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -19.203 -8.827 -3.090 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -19.685 -6.043 -4.391 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -21.379 -5.714 -4.015 1.00 0.00 H new ATOM 573 N LEU A 39 -16.189 -6.220 -1.124 1.00 0.00 N ATOM 574 CA LEU A 39 -15.329 -5.215 -1.742 1.00 0.00 C ATOM 575 C LEU A 39 -13.858 -5.579 -1.571 1.00 0.00 C ATOM 576 O LEU A 39 -13.075 -5.503 -2.518 1.00 0.00 O ATOM 577 CB LEU A 39 -15.600 -3.839 -1.131 1.00 0.00 C ATOM 578 CG LEU A 39 -16.928 -3.184 -1.515 1.00 0.00 C ATOM 579 CD1 LEU A 39 -17.284 -2.082 -0.530 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.862 -2.635 -2.932 1.00 0.00 C ATOM 0 H LEU A 39 -16.599 -5.935 -0.235 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.555 -5.184 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.564 -3.932 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.790 -3.169 -1.420 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.710 -3.943 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.232 -1.628 -0.819 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.374 -2.504 0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.501 -1.323 -0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.815 -2.173 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.069 -1.890 -2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.655 -3.448 -3.628 1.00 0.00 H new ATOM 592 N SER A 40 -13.489 -5.977 -0.357 1.00 0.00 N ATOM 593 CA SER A 40 -12.111 -6.352 -0.061 1.00 0.00 C ATOM 594 C SER A 40 -11.617 -7.418 -1.035 1.00 0.00 C ATOM 595 O SER A 40 -10.457 -7.408 -1.446 1.00 0.00 O ATOM 596 CB SER A 40 -11.996 -6.865 1.376 1.00 0.00 C ATOM 597 OG SER A 40 -10.640 -6.969 1.773 1.00 0.00 O ATOM 0 H SER A 40 -14.125 -6.048 0.437 1.00 0.00 H new ATOM 0 HA SER A 40 -11.487 -5.465 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.525 -6.191 2.050 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.478 -7.839 1.457 1.00 0.00 H new ATOM 0 HG SER A 40 -10.215 -7.711 1.294 1.00 0.00 H new ATOM 603 N GLN A 41 -12.507 -8.336 -1.398 1.00 0.00 N ATOM 604 CA GLN A 41 -12.161 -9.410 -2.323 1.00 0.00 C ATOM 605 C GLN A 41 -11.854 -8.855 -3.710 1.00 0.00 C ATOM 606 O GLN A 41 -10.965 -9.349 -4.404 1.00 0.00 O ATOM 607 CB GLN A 41 -13.302 -10.425 -2.407 1.00 0.00 C ATOM 608 CG GLN A 41 -13.245 -11.494 -1.328 1.00 0.00 C ATOM 609 CD GLN A 41 -11.866 -12.105 -1.184 1.00 0.00 C ATOM 610 OE1 GLN A 41 -11.156 -12.305 -2.170 1.00 0.00 O ATOM 611 NE2 GLN A 41 -11.477 -12.405 0.050 1.00 0.00 N ATOM 0 H GLN A 41 -13.471 -8.358 -1.067 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.268 -9.908 -1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.253 -9.897 -2.334 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.278 -10.906 -3.385 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.547 -11.059 -0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.964 -12.280 -1.562 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -12.097 -12.222 0.839 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -10.558 -12.818 0.209 1.00 0.00 H new ATOM 620 N ALA A 42 -12.596 -7.828 -4.109 1.00 0.00 N ATOM 621 CA ALA A 42 -12.402 -7.205 -5.413 1.00 0.00 C ATOM 622 C ALA A 42 -11.152 -6.332 -5.424 1.00 0.00 C ATOM 623 O ALA A 42 -10.389 -6.337 -6.390 1.00 0.00 O ATOM 624 CB ALA A 42 -13.625 -6.383 -5.793 1.00 0.00 C ATOM 0 H ALA A 42 -13.338 -7.409 -3.548 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.267 -7.997 -6.150 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.466 -5.924 -6.769 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.500 -7.031 -5.835 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.786 -5.604 -5.047 1.00 0.00 H new ATOM 630 N SER A 43 -10.948 -5.584 -4.344 1.00 0.00 N ATOM 631 CA SER A 43 -9.792 -4.701 -4.232 1.00 0.00 C ATOM 632 C SER A 43 -8.513 -5.506 -4.029 1.00 0.00 C ATOM 633 O SER A 43 -7.413 -4.953 -4.017 1.00 0.00 O ATOM 634 CB SER A 43 -9.983 -3.723 -3.072 1.00 0.00 C ATOM 635 OG SER A 43 -11.332 -3.299 -2.978 1.00 0.00 O ATOM 0 H SER A 43 -11.568 -5.572 -3.534 1.00 0.00 H new ATOM 0 HA SER A 43 -9.703 -4.138 -5.161 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.682 -4.198 -2.138 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.336 -2.857 -3.212 1.00 0.00 H new ATOM 0 HG SER A 43 -11.888 -4.043 -2.665 1.00 0.00 H new ATOM 641 N ARG A 44 -8.664 -6.818 -3.868 1.00 0.00 N ATOM 642 CA ARG A 44 -7.522 -7.700 -3.664 1.00 0.00 C ATOM 643 C ARG A 44 -6.810 -7.372 -2.356 1.00 0.00 C ATOM 644 O ARG A 44 -5.592 -7.524 -2.244 1.00 0.00 O ATOM 645 CB ARG A 44 -6.544 -7.581 -4.834 1.00 0.00 C ATOM 646 CG ARG A 44 -7.202 -7.722 -6.196 1.00 0.00 C ATOM 647 CD ARG A 44 -7.346 -9.182 -6.597 1.00 0.00 C ATOM 648 NE ARG A 44 -7.490 -9.342 -8.041 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.690 -10.513 -8.635 1.00 0.00 C ATOM 650 NH1 ARG A 44 -7.771 -11.621 -7.911 1.00 0.00 N ATOM 651 NH2 ARG A 44 -7.811 -10.578 -9.955 1.00 0.00 N ATOM 0 H ARG A 44 -9.567 -7.292 -3.875 1.00 0.00 H new ATOM 0 HA ARG A 44 -7.890 -8.725 -3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.043 -6.614 -4.781 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.774 -8.345 -4.731 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.184 -7.250 -6.177 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.609 -7.195 -6.944 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.473 -9.739 -6.256 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.214 -9.611 -6.097 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.434 -8.508 -8.626 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.680 -11.575 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.925 -12.519 -8.369 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.750 -9.728 -10.515 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.965 -11.478 -10.409 1.00 0.00 H new ATOM 665 N LEU A 45 -7.576 -6.922 -1.368 1.00 0.00 N ATOM 666 CA LEU A 45 -7.018 -6.572 -0.066 1.00 0.00 C ATOM 667 C LEU A 45 -7.655 -7.406 1.041 1.00 0.00 C ATOM 668 O LEU A 45 -8.602 -8.155 0.801 1.00 0.00 O ATOM 669 CB LEU A 45 -7.228 -5.084 0.218 1.00 0.00 C ATOM 670 CG LEU A 45 -6.844 -4.125 -0.910 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.702 -2.871 -0.860 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.367 -3.767 -0.828 1.00 0.00 C ATOM 0 H LEU A 45 -8.585 -6.791 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.949 -6.784 -0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.279 -4.926 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.653 -4.819 1.105 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.023 -4.625 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.414 -2.201 -1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.752 -3.144 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.556 -2.368 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.113 -3.084 -1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.162 -3.287 0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.768 -4.673 -0.916 1.00 0.00 H new ATOM 684 N SER A 46 -7.129 -7.270 2.254 1.00 0.00 N ATOM 685 CA SER A 46 -7.645 -8.013 3.399 1.00 0.00 C ATOM 686 C SER A 46 -8.857 -7.309 4.001 1.00 0.00 C ATOM 687 O SER A 46 -9.016 -6.095 3.869 1.00 0.00 O ATOM 688 CB SER A 46 -6.556 -8.176 4.460 1.00 0.00 C ATOM 689 OG SER A 46 -5.355 -8.667 3.888 1.00 0.00 O ATOM 0 H SER A 46 -6.346 -6.653 2.470 1.00 0.00 H new ATOM 0 HA SER A 46 -7.955 -8.999 3.052 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.367 -7.217 4.942 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.899 -8.860 5.236 1.00 0.00 H new ATOM 0 HG SER A 46 -4.674 -8.761 4.587 1.00 0.00 H new ATOM 695 N THR A 47 -9.712 -8.081 4.665 1.00 0.00 N ATOM 696 CA THR A 47 -10.911 -7.533 5.287 1.00 0.00 C ATOM 697 C THR A 47 -10.584 -6.302 6.123 1.00 0.00 C ATOM 698 O THR A 47 -11.401 -5.391 6.248 1.00 0.00 O ATOM 699 CB THR A 47 -11.607 -8.578 6.182 1.00 0.00 C ATOM 700 OG1 THR A 47 -12.039 -9.690 5.391 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.799 -7.966 6.901 1.00 0.00 C ATOM 0 H THR A 47 -9.596 -9.087 4.786 1.00 0.00 H new ATOM 0 HA THR A 47 -11.585 -7.250 4.479 1.00 0.00 H new ATOM 0 HB THR A 47 -10.890 -8.921 6.928 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.478 -10.350 5.967 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.274 -8.722 7.526 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.462 -7.138 7.525 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.517 -7.598 6.168 1.00 0.00 H new ATOM 709 N GLN A 48 -9.383 -6.283 6.693 1.00 0.00 N ATOM 710 CA GLN A 48 -8.948 -5.162 7.519 1.00 0.00 C ATOM 711 C GLN A 48 -8.483 -3.996 6.652 1.00 0.00 C ATOM 712 O GLN A 48 -8.769 -2.837 6.950 1.00 0.00 O ATOM 713 CB GLN A 48 -7.820 -5.598 8.455 1.00 0.00 C ATOM 714 CG GLN A 48 -7.357 -4.502 9.402 1.00 0.00 C ATOM 715 CD GLN A 48 -8.161 -4.464 10.687 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.884 -5.208 11.628 1.00 0.00 O ATOM 717 NE2 GLN A 48 -9.162 -3.593 10.733 1.00 0.00 N ATOM 0 H GLN A 48 -8.695 -7.030 6.598 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.798 -4.832 8.116 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -8.155 -6.454 9.040 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.972 -5.932 7.857 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.304 -4.654 9.641 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.434 -3.537 8.901 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -9.356 -2.996 9.929 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.737 -3.521 11.572 1.00 0.00 H new ATOM 726 N GLN A 49 -7.765 -4.312 5.579 1.00 0.00 N ATOM 727 CA GLN A 49 -7.260 -3.290 4.670 1.00 0.00 C ATOM 728 C GLN A 49 -8.365 -2.313 4.283 1.00 0.00 C ATOM 729 O GLN A 49 -8.189 -1.096 4.365 1.00 0.00 O ATOM 730 CB GLN A 49 -6.673 -3.938 3.415 1.00 0.00 C ATOM 731 CG GLN A 49 -5.307 -4.564 3.636 1.00 0.00 C ATOM 732 CD GLN A 49 -4.204 -3.530 3.761 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.955 -2.797 2.682 1.00 0.00 O flip ATOM 734 NE2 GLN A 49 -3.583 -3.393 4.816 1.00 0.00 N flip ATOM 0 H GLN A 49 -7.520 -5.267 5.318 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.475 -2.737 5.185 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.361 -4.704 3.056 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.596 -3.186 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.333 -5.173 4.539 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.080 -5.233 2.806 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.808 -3.979 5.620 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.843 -2.694 4.885 1.00 0.00 H new ATOM 743 N VAL A 50 -9.504 -2.851 3.859 1.00 0.00 N ATOM 744 CA VAL A 50 -10.637 -2.026 3.459 1.00 0.00 C ATOM 745 C VAL A 50 -11.131 -1.170 4.620 1.00 0.00 C ATOM 746 O VAL A 50 -11.421 0.015 4.452 1.00 0.00 O ATOM 747 CB VAL A 50 -11.803 -2.888 2.940 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.049 -2.038 2.742 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.414 -3.587 1.646 1.00 0.00 C ATOM 0 H VAL A 50 -9.666 -3.855 3.784 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.288 -1.377 2.656 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.027 -3.651 3.685 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.862 -2.664 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.338 -1.589 3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.841 -1.251 2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.250 -4.192 1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.162 -2.842 0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.551 -4.229 1.824 1.00 0.00 H new ATOM 759 N LEU A 51 -11.222 -1.777 5.798 1.00 0.00 N ATOM 760 CA LEU A 51 -11.681 -1.071 6.990 1.00 0.00 C ATOM 761 C LEU A 51 -10.834 0.172 7.244 1.00 0.00 C ATOM 762 O LEU A 51 -11.357 1.230 7.598 1.00 0.00 O ATOM 763 CB LEU A 51 -11.628 -1.996 8.207 1.00 0.00 C ATOM 764 CG LEU A 51 -12.873 -2.847 8.457 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.556 -3.990 9.408 1.00 0.00 C ATOM 766 CD2 LEU A 51 -14.003 -1.990 9.010 1.00 0.00 C ATOM 0 H LEU A 51 -10.984 -2.757 5.954 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.712 -0.759 6.824 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.773 -2.663 8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.444 -1.388 9.093 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.196 -3.271 7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.454 -4.585 9.574 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.779 -4.619 8.974 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.207 -3.586 10.359 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.881 -2.612 9.182 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.689 -1.537 9.951 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.249 -1.206 8.294 1.00 0.00 H new ATOM 778 N ASP A 52 -9.526 0.038 7.062 1.00 0.00 N ATOM 779 CA ASP A 52 -8.606 1.152 7.268 1.00 0.00 C ATOM 780 C ASP A 52 -8.663 2.127 6.097 1.00 0.00 C ATOM 781 O ASP A 52 -8.450 3.328 6.266 1.00 0.00 O ATOM 782 CB ASP A 52 -7.178 0.635 7.449 1.00 0.00 C ATOM 783 CG ASP A 52 -6.327 1.567 8.290 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.393 1.469 9.534 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.598 2.394 7.705 1.00 0.00 O ATOM 0 H ASP A 52 -9.077 -0.831 6.772 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.910 1.680 8.172 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.207 -0.348 7.918 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.714 0.507 6.471 1.00 0.00 H new ATOM 790 N TRP A 53 -8.950 1.603 4.911 1.00 0.00 N ATOM 791 CA TRP A 53 -9.033 2.429 3.711 1.00 0.00 C ATOM 792 C TRP A 53 -10.122 3.486 3.852 1.00 0.00 C ATOM 793 O TRP A 53 -9.863 4.681 3.706 1.00 0.00 O ATOM 794 CB TRP A 53 -9.308 1.555 2.485 1.00 0.00 C ATOM 795 CG TRP A 53 -8.976 2.231 1.189 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.790 2.169 0.512 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.837 3.072 0.415 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.865 2.921 -0.636 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.110 3.484 -0.719 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.155 3.515 0.568 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.656 4.318 -1.691 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.695 4.343 -0.398 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.947 4.736 -1.516 1.00 0.00 C ATOM 0 H TRP A 53 -9.129 0.611 4.754 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.077 2.936 3.581 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.729 0.635 2.566 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.360 1.270 2.479 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -6.922 1.611 0.832 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.114 3.040 -1.316 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.740 3.216 1.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.081 4.624 -2.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.711 4.693 -0.289 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.399 5.382 -2.254 1.00 0.00 H new ATOM 814 N PHE A 54 -11.341 3.040 4.137 1.00 0.00 N ATOM 815 CA PHE A 54 -12.470 3.949 4.297 1.00 0.00 C ATOM 816 C PHE A 54 -12.216 4.937 5.432 1.00 0.00 C ATOM 817 O PHE A 54 -12.246 6.152 5.231 1.00 0.00 O ATOM 818 CB PHE A 54 -13.752 3.161 4.570 1.00 0.00 C ATOM 819 CG PHE A 54 -14.382 2.593 3.330 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.998 1.351 2.849 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.357 3.301 2.646 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.576 0.826 1.709 1.00 0.00 C ATOM 823 CE2 PHE A 54 -15.938 2.780 1.506 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.546 1.542 1.036 1.00 0.00 C ATOM 0 H PHE A 54 -11.572 2.054 4.262 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.587 4.510 3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.529 2.347 5.260 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.471 3.813 5.067 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -13.239 0.788 3.371 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.666 4.270 3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -14.269 -0.143 1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.698 3.341 0.983 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.997 1.135 0.143 1.00 0.00 H new ATOM 834 N ASP A 55 -11.966 4.407 6.625 1.00 0.00 N ATOM 835 CA ASP A 55 -11.706 5.241 7.793 1.00 0.00 C ATOM 836 C ASP A 55 -10.714 6.351 7.458 1.00 0.00 C ATOM 837 O ASP A 55 -10.829 7.471 7.955 1.00 0.00 O ATOM 838 CB ASP A 55 -11.169 4.390 8.944 1.00 0.00 C ATOM 839 CG ASP A 55 -11.482 4.989 10.302 1.00 0.00 C ATOM 840 OD1 ASP A 55 -10.725 5.878 10.746 1.00 0.00 O ATOM 841 OD2 ASP A 55 -12.483 4.570 10.918 1.00 0.00 O ATOM 0 H ASP A 55 -11.938 3.404 6.808 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.647 5.699 8.099 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.598 3.390 8.884 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.090 4.281 8.838 1.00 0.00 H new ATOM 846 N SER A 56 -9.739 6.032 6.612 1.00 0.00 N ATOM 847 CA SER A 56 -8.724 7.000 6.216 1.00 0.00 C ATOM 848 C SER A 56 -9.320 8.069 5.304 1.00 0.00 C ATOM 849 O SER A 56 -8.855 9.208 5.280 1.00 0.00 O ATOM 850 CB SER A 56 -7.567 6.295 5.506 1.00 0.00 C ATOM 851 OG SER A 56 -6.390 7.083 5.541 1.00 0.00 O ATOM 0 H SER A 56 -9.631 5.111 6.188 1.00 0.00 H new ATOM 0 HA SER A 56 -8.347 7.484 7.117 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.378 5.332 5.981 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.841 6.092 4.471 1.00 0.00 H new ATOM 0 HG SER A 56 -5.665 6.609 5.082 1.00 0.00 H new