USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 348 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 11 GLN : amide:sc= -0.453 X(o=-0.45,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.968 K(o=-0.97,f=-2.2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.419 K(o=-0.42,f=-1.3) USER MOD Single : A 22 ASN : amide:sc= -1.65 K(o=-1.6,f=-3!) USER MOD Single : A 24 ASN : amide:sc= -5.48! C(o=-5.5!,f=-15!) USER MOD Single : A 27 GLN : amide:sc= -1.92 K(o=-1.9,f=-5.6!) USER MOD Single : A 29 ASN : amide:sc= -0.0354 X(o=-0.035,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.648 K(o=-0.65,f=-4.5!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 65:sc= 0.213 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 42 SER OG : rot -89:sc= 0.0872 USER MOD Single : A 44 ASN : amide:sc= -0.0342 X(o=-0.034,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 137:sc= -0.0914 (180deg=-1.33!) USER MOD Single : A 51 LYS NZ :NH3+ -170:sc= -1.74! (180deg=-1.94!) USER MOD Single : A 53 ASN : amide:sc= -1.71 K(o=-1.7,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.788 1.170 0.919 1.00 0.00 N ATOM 182 CA GLN A 11 89.260 1.666 -0.369 1.00 0.00 C ATOM 183 C GLN A 11 89.914 3.033 -0.211 1.00 0.00 C ATOM 184 O GLN A 11 90.782 3.411 -0.997 1.00 0.00 O ATOM 185 CB GLN A 11 88.105 1.741 -1.373 1.00 0.00 C ATOM 186 CG GLN A 11 88.475 2.407 -2.691 1.00 0.00 C ATOM 187 CD GLN A 11 87.626 3.628 -2.988 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.827 3.630 -3.925 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.795 4.676 -2.190 1.00 0.00 N ATOM 0 HA GLN A 11 90.006 0.969 -0.750 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.746 0.732 -1.575 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.278 2.288 -0.920 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.525 2.697 -2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.364 1.686 -3.501 1.00 0.00 H new ATOM 0 HE21 GLN A 11 88.468 4.631 -1.425 1.00 0.00 H new ATOM 0 HE22 GLN A 11 87.252 5.526 -2.342 1.00 0.00 H new ATOM 198 N ASN A 12 89.501 3.773 0.812 1.00 0.00 N ATOM 199 CA ASN A 12 90.059 5.095 1.062 1.00 0.00 C ATOM 200 C ASN A 12 91.580 5.022 1.140 1.00 0.00 C ATOM 201 O ASN A 12 92.279 5.933 0.695 1.00 0.00 O ATOM 202 CB ASN A 12 89.495 5.675 2.360 1.00 0.00 C ATOM 203 CG ASN A 12 90.012 7.071 2.644 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.987 7.249 3.375 1.00 0.00 O ATOM 205 ND2 ASN A 12 89.359 8.073 2.066 1.00 0.00 N ATOM 0 H ASN A 12 88.786 3.481 1.478 1.00 0.00 H new ATOM 0 HA ASN A 12 89.780 5.749 0.236 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.407 5.699 2.301 1.00 0.00 H new ATOM 0 HB3 ASN A 12 89.755 5.019 3.191 1.00 0.00 H new ATOM 0 HD21 ASN A 12 89.661 9.035 2.221 1.00 0.00 H new ATOM 0 HD22 ASN A 12 88.556 7.880 1.467 1.00 0.00 H new ATOM 212 N ALA A 13 92.087 3.933 1.711 1.00 0.00 N ATOM 213 CA ALA A 13 93.525 3.746 1.849 1.00 0.00 C ATOM 214 C ALA A 13 94.234 3.859 0.503 1.00 0.00 C ATOM 215 O ALA A 13 95.335 4.400 0.419 1.00 0.00 O ATOM 216 CB ALA A 13 93.821 2.398 2.491 1.00 0.00 C ATOM 0 H ALA A 13 91.524 3.169 2.084 1.00 0.00 H new ATOM 0 HA ALA A 13 93.906 4.539 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 13 94.899 2.270 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.360 2.356 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.416 1.601 1.867 1.00 0.00 H new ATOM 222 N PHE A 14 93.613 3.326 -0.546 1.00 0.00 N ATOM 223 CA PHE A 14 94.206 3.347 -1.882 1.00 0.00 C ATOM 224 C PHE A 14 94.559 4.757 -2.313 1.00 0.00 C ATOM 225 O PHE A 14 95.706 5.052 -2.633 1.00 0.00 O ATOM 226 CB PHE A 14 93.198 2.762 -2.872 1.00 0.00 C ATOM 227 CG PHE A 14 93.322 3.277 -4.282 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.556 3.352 -4.906 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.197 3.688 -4.980 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.667 3.826 -6.199 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.301 4.162 -6.273 1.00 0.00 C ATOM 232 CZ PHE A 14 93.537 4.231 -6.884 1.00 0.00 C ATOM 0 H PHE A 14 92.700 2.874 -0.498 1.00 0.00 H new ATOM 0 HA PHE A 14 95.124 2.759 -1.862 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.311 1.678 -2.885 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.191 2.973 -2.511 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.442 3.036 -4.376 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.227 3.637 -4.507 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.636 3.880 -6.674 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.416 4.478 -6.806 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.621 4.601 -7.895 1.00 0.00 H new ATOM 242 N TRP A 15 93.560 5.611 -2.325 1.00 0.00 N ATOM 243 CA TRP A 15 93.752 7.003 -2.726 1.00 0.00 C ATOM 244 C TRP A 15 94.772 7.689 -1.823 1.00 0.00 C ATOM 245 O TRP A 15 95.767 8.224 -2.295 1.00 0.00 O ATOM 246 CB TRP A 15 92.426 7.756 -2.692 1.00 0.00 C ATOM 247 CG TRP A 15 92.121 8.479 -3.967 1.00 0.00 C ATOM 248 CD1 TRP A 15 92.544 8.145 -5.222 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.327 9.660 -4.109 1.00 0.00 C ATOM 250 NE1 TRP A 15 92.059 9.049 -6.137 1.00 0.00 N ATOM 251 CE2 TRP A 15 91.309 9.988 -5.478 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.629 10.471 -3.211 1.00 0.00 C ATOM 253 CZ2 TRP A 15 90.619 11.094 -5.968 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.944 11.568 -3.699 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.943 11.871 -5.067 1.00 0.00 C ATOM 0 H TRP A 15 92.603 5.374 -2.063 1.00 0.00 H new ATOM 0 HA TRP A 15 94.133 7.014 -3.747 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.622 7.051 -2.481 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.445 8.473 -1.872 1.00 0.00 H new ATOM 0 HD1 TRP A 15 93.168 7.296 -5.460 1.00 0.00 H new ATOM 0 HE1 TRP A 15 92.229 9.025 -7.142 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.625 10.245 -2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 90.617 11.330 -7.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.400 12.202 -3.014 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.398 12.735 -5.417 1.00 0.00 H new ATOM 266 N GLU A 16 94.526 7.641 -0.521 1.00 0.00 N ATOM 267 CA GLU A 16 95.428 8.227 0.472 1.00 0.00 C ATOM 268 C GLU A 16 96.845 7.667 0.317 1.00 0.00 C ATOM 269 O GLU A 16 97.838 8.343 0.610 1.00 0.00 O ATOM 270 CB GLU A 16 94.914 7.952 1.886 1.00 0.00 C ATOM 271 CG GLU A 16 93.570 8.597 2.182 1.00 0.00 C ATOM 272 CD GLU A 16 93.704 10.026 2.668 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.257 10.859 1.918 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.258 10.314 3.798 1.00 0.00 O ATOM 0 H GLU A 16 93.700 7.197 -0.120 1.00 0.00 H new ATOM 0 HA GLU A 16 95.459 9.304 0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.830 6.875 2.030 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.647 8.313 2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 16 92.957 8.580 1.281 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.047 8.008 2.936 1.00 0.00 H new ATOM 281 N ILE A 17 96.915 6.462 -0.242 1.00 0.00 N ATOM 282 CA ILE A 17 98.190 5.827 -0.538 1.00 0.00 C ATOM 283 C ILE A 17 98.774 6.430 -1.813 1.00 0.00 C ATOM 284 O ILE A 17 99.948 6.786 -1.869 1.00 0.00 O ATOM 285 CB ILE A 17 98.068 4.289 -0.670 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.345 3.625 0.684 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.032 3.753 -1.724 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.262 2.666 1.128 1.00 0.00 C ATOM 0 H ILE A 17 96.099 5.906 -0.499 1.00 0.00 H new ATOM 0 HA ILE A 17 98.860 6.016 0.301 1.00 0.00 H new ATOM 0 HB ILE A 17 97.052 4.051 -0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.292 3.088 0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.463 4.400 1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.926 2.671 -1.797 1.00 0.00 H new ATOM 0 HG22 ILE A 17 98.804 4.206 -2.689 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.055 3.999 -1.440 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.530 2.237 2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.317 3.201 1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.158 1.868 0.392 1.00 0.00 H new ATOM 300 N LEU A 18 97.924 6.537 -2.833 1.00 0.00 N ATOM 301 CA LEU A 18 98.313 7.091 -4.124 1.00 0.00 C ATOM 302 C LEU A 18 98.487 8.598 -4.036 1.00 0.00 C ATOM 303 O LEU A 18 99.260 9.191 -4.788 1.00 0.00 O ATOM 304 CB LEU A 18 97.250 6.765 -5.176 1.00 0.00 C ATOM 305 CG LEU A 18 97.573 5.571 -6.073 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.860 5.816 -6.849 1.00 0.00 C ATOM 307 CD2 LEU A 18 97.678 4.303 -5.244 1.00 0.00 C ATOM 0 H LEU A 18 96.949 6.242 -2.786 1.00 0.00 H new ATOM 0 HA LEU A 18 99.264 6.643 -4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.305 6.573 -4.668 1.00 0.00 H new ATOM 0 HB3 LEU A 18 97.102 7.643 -5.805 1.00 0.00 H new ATOM 0 HG LEU A 18 96.763 5.447 -6.792 1.00 0.00 H new ATOM 0 HD11 LEU A 18 99.073 4.954 -7.482 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.746 6.704 -7.471 1.00 0.00 H new ATOM 0 HD13 LEU A 18 99.683 5.965 -6.150 1.00 0.00 H new ATOM 0 HD21 LEU A 18 97.908 3.460 -5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 18 98.470 4.417 -4.504 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.731 4.121 -4.736 1.00 0.00 H new ATOM 319 N HIS A 19 97.767 9.210 -3.109 1.00 0.00 N ATOM 320 CA HIS A 19 97.844 10.641 -2.915 1.00 0.00 C ATOM 321 C HIS A 19 99.174 10.995 -2.283 1.00 0.00 C ATOM 322 O HIS A 19 99.977 11.707 -2.884 1.00 0.00 O ATOM 323 CB HIS A 19 96.693 11.127 -2.032 1.00 0.00 C ATOM 324 CG HIS A 19 96.138 12.454 -2.447 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.873 13.397 -3.135 1.00 0.00 N ATOM 326 CD2 HIS A 19 94.909 12.995 -2.270 1.00 0.00 C ATOM 327 CE1 HIS A 19 96.121 14.460 -3.361 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.925 14.241 -2.847 1.00 0.00 N ATOM 0 H HIS A 19 97.122 8.732 -2.480 1.00 0.00 H new ATOM 0 HA HIS A 19 97.762 11.134 -3.884 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.894 10.386 -2.051 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.040 11.194 -1.001 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.072 12.532 -1.768 1.00 0.00 H new ATOM 0 HE1 HIS A 19 96.432 15.356 -3.878 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.140 14.892 -2.874 1.00 0.00 H new ATOM 337 N LEU A 20 99.397 10.482 -1.064 1.00 0.00 N ATOM 338 CA LEU A 20 100.636 10.729 -0.319 1.00 0.00 C ATOM 339 C LEU A 20 101.487 11.827 -0.966 1.00 0.00 C ATOM 340 O LEU A 20 102.622 11.593 -1.407 1.00 0.00 O ATOM 341 CB LEU A 20 101.442 9.434 -0.193 1.00 0.00 C ATOM 342 CG LEU A 20 101.025 8.518 0.961 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.992 7.352 1.093 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.950 9.296 2.267 1.00 0.00 C ATOM 0 H LEU A 20 98.728 9.889 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 20 100.358 11.078 0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.355 8.878 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.494 9.690 -0.071 1.00 0.00 H new ATOM 0 HG LEU A 20 100.034 8.123 0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.680 6.712 1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.995 6.776 0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.995 7.731 1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.652 8.626 3.073 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.927 9.723 2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.217 10.097 2.172 1.00 0.00 H new ATOM 356 N PRO A 21 100.956 13.057 -1.026 1.00 0.00 N ATOM 357 CA PRO A 21 101.684 14.172 -1.611 1.00 0.00 C ATOM 358 C PRO A 21 102.976 14.406 -0.859 1.00 0.00 C ATOM 359 O PRO A 21 102.984 15.122 0.139 1.00 0.00 O ATOM 360 CB PRO A 21 100.734 15.366 -1.447 1.00 0.00 C ATOM 361 CG PRO A 21 99.389 14.764 -1.227 1.00 0.00 C ATOM 362 CD PRO A 21 99.633 13.463 -0.519 1.00 0.00 C ATOM 0 HA PRO A 21 101.959 14.000 -2.652 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.029 15.991 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.742 16.001 -2.333 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.759 15.422 -0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.873 14.603 -2.174 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.636 13.586 0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.866 12.725 -0.754 1.00 0.00 H new ATOM 370 N ASN A 22 104.067 13.811 -1.362 1.00 0.00 N ATOM 371 CA ASN A 22 105.407 13.958 -0.754 1.00 0.00 C ATOM 372 C ASN A 22 106.062 12.607 -0.513 1.00 0.00 C ATOM 373 O ASN A 22 107.058 12.509 0.201 1.00 0.00 O ATOM 374 CB ASN A 22 105.386 14.739 0.568 1.00 0.00 C ATOM 375 CG ASN A 22 105.465 16.240 0.355 1.00 0.00 C ATOM 376 OD1 ASN A 22 104.623 16.832 -0.320 1.00 0.00 O ATOM 377 ND2 ASN A 22 106.486 16.864 0.930 1.00 0.00 N ATOM 0 H ASN A 22 104.052 13.219 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 22 105.989 14.528 -1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.473 14.500 1.114 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.222 14.418 1.189 1.00 0.00 H new ATOM 0 HD21 ASN A 22 106.595 17.872 0.820 1.00 0.00 H new ATOM 0 HD22 ASN A 22 107.162 16.335 1.481 1.00 0.00 H new ATOM 384 N LEU A 23 105.519 11.569 -1.121 1.00 0.00 N ATOM 385 CA LEU A 23 106.082 10.241 -0.981 1.00 0.00 C ATOM 386 C LEU A 23 106.497 9.740 -2.344 1.00 0.00 C ATOM 387 O LEU A 23 105.867 10.078 -3.347 1.00 0.00 O ATOM 388 CB LEU A 23 105.071 9.285 -0.340 1.00 0.00 C ATOM 389 CG LEU A 23 105.480 7.806 -0.329 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.834 7.354 1.079 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.372 6.934 -0.906 1.00 0.00 C ATOM 0 H LEU A 23 104.691 11.620 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 23 106.953 10.285 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.896 9.604 0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.122 9.378 -0.869 1.00 0.00 H new ATOM 0 HG LEU A 23 106.364 7.697 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.121 6.303 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.665 7.951 1.455 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.970 7.484 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.684 5.890 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.468 7.053 -0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.170 7.235 -1.934 1.00 0.00 H new ATOM 403 N ASN A 24 107.529 8.909 -2.396 1.00 0.00 N ATOM 404 CA ASN A 24 107.941 8.373 -3.674 1.00 0.00 C ATOM 405 C ASN A 24 106.762 7.605 -4.247 1.00 0.00 C ATOM 406 O ASN A 24 106.324 6.579 -3.700 1.00 0.00 O ATOM 407 CB ASN A 24 109.197 7.497 -3.569 1.00 0.00 C ATOM 408 CG ASN A 24 109.241 6.641 -2.324 1.00 0.00 C ATOM 409 OD1 ASN A 24 108.614 6.951 -1.313 1.00 0.00 O ATOM 410 ND2 ASN A 24 109.989 5.547 -2.394 1.00 0.00 N ATOM 0 H ASN A 24 108.078 8.602 -1.593 1.00 0.00 H new ATOM 0 HA ASN A 24 108.222 9.189 -4.340 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.252 6.851 -4.445 1.00 0.00 H new ATOM 0 HB3 ASN A 24 110.078 8.138 -3.589 1.00 0.00 H new ATOM 0 HD21 ASN A 24 110.060 4.925 -1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.493 5.328 -3.253 1.00 0.00 H new ATOM 417 N GLU A 25 106.210 8.127 -5.328 1.00 0.00 N ATOM 418 CA GLU A 25 105.056 7.520 -5.946 1.00 0.00 C ATOM 419 C GLU A 25 105.326 6.047 -6.282 1.00 0.00 C ATOM 420 O GLU A 25 104.400 5.245 -6.399 1.00 0.00 O ATOM 421 CB GLU A 25 104.635 8.357 -7.153 1.00 0.00 C ATOM 422 CG GLU A 25 103.606 7.686 -8.050 1.00 0.00 C ATOM 423 CD GLU A 25 102.206 7.735 -7.471 1.00 0.00 C ATOM 424 OE1 GLU A 25 101.567 8.805 -7.554 1.00 0.00 O ATOM 425 OE2 GLU A 25 101.748 6.704 -6.936 1.00 0.00 O ATOM 0 H GLU A 25 106.546 8.971 -5.793 1.00 0.00 H new ATOM 0 HA GLU A 25 104.217 7.510 -5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.229 9.305 -6.800 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.520 8.590 -7.745 1.00 0.00 H new ATOM 0 HG2 GLU A 25 103.609 8.172 -9.026 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.892 6.647 -8.211 1.00 0.00 H new ATOM 432 N GLU A 26 106.609 5.697 -6.369 1.00 0.00 N ATOM 433 CA GLU A 26 107.035 4.320 -6.613 1.00 0.00 C ATOM 434 C GLU A 26 106.794 3.488 -5.351 1.00 0.00 C ATOM 435 O GLU A 26 106.534 2.280 -5.408 1.00 0.00 O ATOM 436 CB GLU A 26 108.515 4.274 -6.999 1.00 0.00 C ATOM 437 CG GLU A 26 109.444 4.804 -5.918 1.00 0.00 C ATOM 438 CD GLU A 26 110.798 4.121 -5.925 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.862 2.926 -5.567 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.794 4.782 -6.287 1.00 0.00 O ATOM 0 H GLU A 26 107.380 6.358 -6.273 1.00 0.00 H new ATOM 0 HA GLU A 26 106.456 3.908 -7.439 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.790 3.245 -7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 26 108.662 4.855 -7.910 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.582 5.876 -6.056 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.977 4.666 -4.943 1.00 0.00 H new ATOM 447 N GLN A 27 106.816 4.182 -4.215 1.00 0.00 N ATOM 448 CA GLN A 27 106.545 3.562 -2.930 1.00 0.00 C ATOM 449 C GLN A 27 105.062 3.287 -2.829 1.00 0.00 C ATOM 450 O GLN A 27 104.646 2.224 -2.367 1.00 0.00 O ATOM 451 CB GLN A 27 106.986 4.458 -1.776 1.00 0.00 C ATOM 452 CG GLN A 27 107.500 3.690 -0.569 1.00 0.00 C ATOM 453 CD GLN A 27 108.786 2.940 -0.859 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.145 2.725 -2.017 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.487 2.537 0.195 1.00 0.00 N ATOM 0 H GLN A 27 107.021 5.180 -4.164 1.00 0.00 H new ATOM 0 HA GLN A 27 107.110 2.632 -2.861 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.768 5.130 -2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.145 5.080 -1.469 1.00 0.00 H new ATOM 0 HG2 GLN A 27 107.667 4.384 0.255 1.00 0.00 H new ATOM 0 HG3 GLN A 27 106.738 2.983 -0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.152 2.737 1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 27 110.361 2.027 0.062 1.00 0.00 H new ATOM 464 N ARG A 28 104.255 4.244 -3.293 1.00 0.00 N ATOM 465 CA ARG A 28 102.805 4.050 -3.266 1.00 0.00 C ATOM 466 C ARG A 28 102.458 2.820 -4.089 1.00 0.00 C ATOM 467 O ARG A 28 101.810 1.899 -3.598 1.00 0.00 O ATOM 468 CB ARG A 28 102.001 5.255 -3.791 1.00 0.00 C ATOM 469 CG ARG A 28 102.783 6.545 -3.957 1.00 0.00 C ATOM 470 CD ARG A 28 102.084 7.719 -3.292 1.00 0.00 C ATOM 471 NE ARG A 28 102.883 8.942 -3.362 1.00 0.00 N ATOM 472 CZ ARG A 28 102.696 9.910 -4.259 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.743 9.806 -5.178 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.469 10.987 -4.239 1.00 0.00 N ATOM 0 H ARG A 28 104.568 5.134 -3.680 1.00 0.00 H new ATOM 0 HA ARG A 28 102.525 3.927 -2.220 1.00 0.00 H new ATOM 0 HB2 ARG A 28 101.568 4.987 -4.755 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.171 5.440 -3.109 1.00 0.00 H new ATOM 0 HG2 ARG A 28 103.778 6.424 -3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 28 102.916 6.755 -5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.120 7.887 -3.773 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.882 7.477 -2.249 1.00 0.00 H new ATOM 0 HE ARG A 28 103.632 9.062 -2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.146 8.980 -5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.608 10.553 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 28 104.205 11.074 -3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.328 11.729 -4.924 1.00 0.00 H new ATOM 488 N ASN A 29 102.896 2.804 -5.350 1.00 0.00 N ATOM 489 CA ASN A 29 102.627 1.676 -6.231 1.00 0.00 C ATOM 490 C ASN A 29 102.996 0.366 -5.542 1.00 0.00 C ATOM 491 O ASN A 29 102.230 -0.597 -5.566 1.00 0.00 O ATOM 492 CB ASN A 29 103.405 1.822 -7.540 1.00 0.00 C ATOM 493 CG ASN A 29 103.064 0.735 -8.540 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.120 0.865 -9.319 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.834 -0.347 -8.522 1.00 0.00 N ATOM 0 H ASN A 29 103.435 3.557 -5.778 1.00 0.00 H new ATOM 0 HA ASN A 29 101.561 1.663 -6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.191 2.796 -7.980 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.474 1.795 -7.329 1.00 0.00 H new ATOM 0 HD21 ASN A 29 103.653 -1.113 -9.171 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.606 -0.412 -7.859 1.00 0.00 H new ATOM 502 N GLY A 30 104.157 0.334 -4.894 1.00 0.00 N ATOM 503 CA GLY A 30 104.539 -0.868 -4.180 1.00 0.00 C ATOM 504 C GLY A 30 103.568 -1.131 -3.043 1.00 0.00 C ATOM 505 O GLY A 30 103.230 -2.279 -2.735 1.00 0.00 O ATOM 0 H GLY A 30 104.827 1.102 -4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.550 -1.718 -4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.550 -0.761 -3.787 1.00 0.00 H new ATOM 509 N PHE A 31 103.107 -0.039 -2.436 1.00 0.00 N ATOM 510 CA PHE A 31 102.156 -0.092 -1.333 1.00 0.00 C ATOM 511 C PHE A 31 100.804 -0.614 -1.792 1.00 0.00 C ATOM 512 O PHE A 31 100.246 -1.540 -1.204 1.00 0.00 O ATOM 513 CB PHE A 31 101.964 1.307 -0.746 1.00 0.00 C ATOM 514 CG PHE A 31 102.718 1.527 0.539 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.671 0.573 1.540 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.477 2.676 0.747 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.358 0.750 2.723 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.168 2.856 1.931 1.00 0.00 C ATOM 519 CZ PHE A 31 104.109 1.893 2.920 1.00 0.00 C ATOM 0 H PHE A 31 103.384 0.907 -2.697 1.00 0.00 H new ATOM 0 HA PHE A 31 102.560 -0.769 -0.581 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.286 2.047 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.902 1.475 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.088 -0.324 1.393 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.526 3.432 -0.022 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.309 -0.004 3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.754 3.750 2.083 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.649 2.033 3.845 1.00 0.00 H new ATOM 529 N ILE A 32 100.277 0.005 -2.840 1.00 0.00 N ATOM 530 CA ILE A 32 98.983 -0.366 -3.383 1.00 0.00 C ATOM 531 C ILE A 32 98.928 -1.847 -3.748 1.00 0.00 C ATOM 532 O ILE A 32 97.960 -2.538 -3.445 1.00 0.00 O ATOM 533 CB ILE A 32 98.652 0.458 -4.645 1.00 0.00 C ATOM 534 CG1 ILE A 32 97.361 -0.053 -5.250 1.00 0.00 C ATOM 535 CG2 ILE A 32 99.771 0.364 -5.648 1.00 0.00 C ATOM 536 CD1 ILE A 32 96.209 0.913 -5.147 1.00 0.00 C ATOM 0 H ILE A 32 100.733 0.773 -3.333 1.00 0.00 H new ATOM 0 HA ILE A 32 98.251 -0.159 -2.603 1.00 0.00 H new ATOM 0 HB ILE A 32 98.534 1.505 -4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 32 97.532 -0.287 -6.301 1.00 0.00 H new ATOM 0 HG13 ILE A 32 97.085 -0.985 -4.757 1.00 0.00 H new ATOM 0 HG21 ILE A 32 99.519 0.952 -6.531 1.00 0.00 H new ATOM 0 HG22 ILE A 32 100.689 0.750 -5.206 1.00 0.00 H new ATOM 0 HG23 ILE A 32 99.916 -0.678 -5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 32 95.323 0.472 -5.603 1.00 0.00 H new ATOM 0 HD12 ILE A 32 96.008 1.129 -4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 32 96.462 1.838 -5.666 1.00 0.00 H new ATOM 548 N GLN A 33 99.971 -2.313 -4.404 1.00 0.00 N ATOM 549 CA GLN A 33 100.050 -3.709 -4.819 1.00 0.00 C ATOM 550 C GLN A 33 100.027 -4.630 -3.602 1.00 0.00 C ATOM 551 O GLN A 33 99.230 -5.577 -3.536 1.00 0.00 O ATOM 552 CB GLN A 33 101.318 -3.951 -5.639 1.00 0.00 C ATOM 553 CG GLN A 33 101.375 -3.139 -6.923 1.00 0.00 C ATOM 554 CD GLN A 33 100.448 -3.677 -7.996 1.00 0.00 C ATOM 555 OE1 GLN A 33 99.438 -4.314 -7.697 1.00 0.00 O ATOM 556 NE2 GLN A 33 100.788 -3.422 -9.254 1.00 0.00 N ATOM 0 H GLN A 33 100.780 -1.749 -4.664 1.00 0.00 H new ATOM 0 HA GLN A 33 99.183 -3.932 -5.441 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.188 -3.710 -5.028 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.385 -5.011 -5.885 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.111 -2.104 -6.706 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.398 -3.135 -7.300 1.00 0.00 H new ATOM 0 HE21 GLN A 33 101.634 -2.890 -9.456 1.00 0.00 H new ATOM 0 HE22 GLN A 33 100.203 -3.758 -10.019 1.00 0.00 H new ATOM 565 N SER A 34 100.886 -4.330 -2.626 1.00 0.00 N ATOM 566 CA SER A 34 100.951 -5.118 -1.401 1.00 0.00 C ATOM 567 C SER A 34 99.610 -5.077 -0.678 1.00 0.00 C ATOM 568 O SER A 34 99.154 -6.079 -0.128 1.00 0.00 O ATOM 569 CB SER A 34 102.061 -4.588 -0.488 1.00 0.00 C ATOM 570 OG SER A 34 103.122 -5.521 -0.380 1.00 0.00 O ATOM 0 H SER A 34 101.542 -3.550 -2.663 1.00 0.00 H new ATOM 0 HA SER A 34 101.177 -6.152 -1.662 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.441 -3.645 -0.882 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.654 -4.380 0.501 1.00 0.00 H new ATOM 0 HG SER A 34 103.818 -5.158 0.207 1.00 0.00 H new ATOM 576 N LEU A 35 98.984 -3.907 -0.697 1.00 0.00 N ATOM 577 CA LEU A 35 97.688 -3.714 -0.060 1.00 0.00 C ATOM 578 C LEU A 35 96.586 -4.382 -0.870 1.00 0.00 C ATOM 579 O LEU A 35 95.675 -4.992 -0.311 1.00 0.00 O ATOM 580 CB LEU A 35 97.389 -2.219 0.071 1.00 0.00 C ATOM 581 CG LEU A 35 95.934 -1.875 0.401 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.484 -2.627 1.643 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.766 -0.372 0.587 1.00 0.00 C ATOM 0 H LEU A 35 99.356 -3.072 -1.150 1.00 0.00 H new ATOM 0 HA LEU A 35 97.721 -4.168 0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 35 98.030 -1.803 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.660 -1.727 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 35 95.306 -2.183 -0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.448 -2.373 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.565 -3.700 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.116 -2.348 2.486 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.725 -0.148 0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.402 -0.033 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.050 0.142 -0.331 1.00 0.00 H new ATOM 595 N LYS A 36 96.660 -4.247 -2.192 1.00 0.00 N ATOM 596 CA LYS A 36 95.648 -4.823 -3.064 1.00 0.00 C ATOM 597 C LYS A 36 95.471 -6.307 -2.779 1.00 0.00 C ATOM 598 O LYS A 36 94.377 -6.744 -2.423 1.00 0.00 O ATOM 599 CB LYS A 36 96.033 -4.612 -4.530 1.00 0.00 C ATOM 600 CG LYS A 36 94.979 -5.093 -5.515 1.00 0.00 C ATOM 601 CD LYS A 36 94.850 -4.149 -6.703 1.00 0.00 C ATOM 602 CE LYS A 36 93.540 -3.377 -6.667 1.00 0.00 C ATOM 603 NZ LYS A 36 93.747 -1.948 -6.302 1.00 0.00 N ATOM 0 H LYS A 36 97.405 -3.747 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 36 94.701 -4.320 -2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.218 -3.551 -4.699 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.969 -5.134 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.239 -6.091 -5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.017 -5.175 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.685 -3.449 -6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 36 94.911 -4.720 -7.630 1.00 0.00 H new ATOM 0 HE2 LYS A 36 93.057 -3.436 -7.642 1.00 0.00 H new ATOM 0 HE3 LYS A 36 92.865 -3.841 -5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 92.830 -1.457 -6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 94.185 -1.890 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 94.371 -1.498 -7.002 1.00 0.00 H new ATOM 617 N ASP A 37 96.535 -7.089 -2.943 1.00 0.00 N ATOM 618 CA ASP A 37 96.442 -8.527 -2.700 1.00 0.00 C ATOM 619 C ASP A 37 96.036 -8.817 -1.258 1.00 0.00 C ATOM 620 O ASP A 37 95.127 -9.607 -1.005 1.00 0.00 O ATOM 621 CB ASP A 37 97.772 -9.216 -3.021 1.00 0.00 C ATOM 622 CG ASP A 37 98.968 -8.473 -2.459 1.00 0.00 C ATOM 623 OD1 ASP A 37 99.099 -8.408 -1.218 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.777 -7.960 -3.259 1.00 0.00 O ATOM 0 H ASP A 37 97.455 -6.761 -3.237 1.00 0.00 H new ATOM 0 HA ASP A 37 95.671 -8.926 -3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.758 -10.229 -2.619 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.879 -9.303 -4.102 1.00 0.00 H new ATOM 629 N ASP A 38 96.719 -8.176 -0.319 1.00 0.00 N ATOM 630 CA ASP A 38 96.435 -8.367 1.098 1.00 0.00 C ATOM 631 C ASP A 38 95.548 -7.244 1.637 1.00 0.00 C ATOM 632 O ASP A 38 96.019 -6.130 1.866 1.00 0.00 O ATOM 633 CB ASP A 38 97.740 -8.430 1.893 1.00 0.00 C ATOM 634 CG ASP A 38 97.806 -9.645 2.798 1.00 0.00 C ATOM 635 OD1 ASP A 38 97.327 -9.556 3.948 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.337 -10.686 2.356 1.00 0.00 O ATOM 0 H ASP A 38 97.474 -7.519 -0.513 1.00 0.00 H new ATOM 0 HA ASP A 38 95.900 -9.310 1.212 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.583 -8.448 1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.840 -7.526 2.494 1.00 0.00 H new ATOM 641 N PRO A 39 94.247 -7.519 1.846 1.00 0.00 N ATOM 642 CA PRO A 39 93.306 -6.521 2.356 1.00 0.00 C ATOM 643 C PRO A 39 93.429 -6.321 3.861 1.00 0.00 C ATOM 644 O PRO A 39 93.190 -5.226 4.375 1.00 0.00 O ATOM 645 CB PRO A 39 91.946 -7.119 2.004 1.00 0.00 C ATOM 646 CG PRO A 39 92.167 -8.592 2.045 1.00 0.00 C ATOM 647 CD PRO A 39 93.589 -8.819 1.599 1.00 0.00 C ATOM 0 HA PRO A 39 93.481 -5.534 1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 39 91.181 -6.812 2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.612 -6.795 1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 39 92.008 -8.981 3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.467 -9.109 1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 39 94.063 -9.621 2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.638 -9.099 0.547 1.00 0.00 H new ATOM 655 N SER A 40 93.833 -7.375 4.560 1.00 0.00 N ATOM 656 CA SER A 40 94.015 -7.304 6.004 1.00 0.00 C ATOM 657 C SER A 40 95.209 -6.416 6.343 1.00 0.00 C ATOM 658 O SER A 40 95.408 -6.036 7.497 1.00 0.00 O ATOM 659 CB SER A 40 94.218 -8.705 6.586 1.00 0.00 C ATOM 660 OG SER A 40 94.651 -9.614 5.589 1.00 0.00 O ATOM 0 H SER A 40 94.040 -8.286 4.151 1.00 0.00 H new ATOM 0 HA SER A 40 93.118 -6.870 6.445 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.953 -8.665 7.390 1.00 0.00 H new ATOM 0 HB3 SER A 40 93.285 -9.059 7.024 1.00 0.00 H new ATOM 0 HG SER A 40 95.536 -9.346 5.265 1.00 0.00 H new ATOM 666 N GLN A 41 96.001 -6.093 5.324 1.00 0.00 N ATOM 667 CA GLN A 41 97.178 -5.255 5.494 1.00 0.00 C ATOM 668 C GLN A 41 96.825 -3.771 5.414 1.00 0.00 C ATOM 669 O GLN A 41 97.626 -2.923 5.795 1.00 0.00 O ATOM 670 CB GLN A 41 98.213 -5.599 4.425 1.00 0.00 C ATOM 671 CG GLN A 41 99.013 -6.854 4.738 1.00 0.00 C ATOM 672 CD GLN A 41 100.439 -6.780 4.229 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.704 -7.022 3.052 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.367 -6.445 5.118 1.00 0.00 N ATOM 0 H GLN A 41 95.844 -6.404 4.365 1.00 0.00 H new ATOM 0 HA GLN A 41 97.591 -5.449 6.484 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.707 -5.729 3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.899 -4.759 4.311 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.024 -7.014 5.816 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.517 -7.717 4.293 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.102 -6.253 6.084 1.00 0.00 H new ATOM 0 HE22 GLN A 41 102.345 -6.380 4.835 1.00 0.00 H new ATOM 683 N SER A 42 95.627 -3.464 4.914 1.00 0.00 N ATOM 684 CA SER A 42 95.167 -2.076 4.778 1.00 0.00 C ATOM 685 C SER A 42 95.625 -1.191 5.939 1.00 0.00 C ATOM 686 O SER A 42 95.932 -0.015 5.745 1.00 0.00 O ATOM 687 CB SER A 42 93.643 -2.036 4.673 1.00 0.00 C ATOM 688 OG SER A 42 93.037 -2.533 5.854 1.00 0.00 O ATOM 0 H SER A 42 94.953 -4.160 4.594 1.00 0.00 H new ATOM 0 HA SER A 42 95.615 -1.680 3.867 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.314 -1.012 4.495 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.319 -2.628 3.817 1.00 0.00 H new ATOM 0 HG SER A 42 92.911 -3.502 5.774 1.00 0.00 H new ATOM 694 N ALA A 43 95.665 -1.754 7.140 1.00 0.00 N ATOM 695 CA ALA A 43 96.081 -1.000 8.319 1.00 0.00 C ATOM 696 C ALA A 43 97.594 -0.802 8.349 1.00 0.00 C ATOM 697 O ALA A 43 98.082 0.304 8.585 1.00 0.00 O ATOM 698 CB ALA A 43 95.614 -1.703 9.584 1.00 0.00 C ATOM 0 H ALA A 43 95.416 -2.726 7.325 1.00 0.00 H new ATOM 0 HA ALA A 43 95.618 -0.015 8.268 1.00 0.00 H new ATOM 0 HB1 ALA A 43 95.930 -1.131 10.456 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.527 -1.782 9.576 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.050 -2.701 9.627 1.00 0.00 H new ATOM 704 N ASN A 44 98.330 -1.881 8.111 1.00 0.00 N ATOM 705 CA ASN A 44 99.788 -1.834 8.114 1.00 0.00 C ATOM 706 C ASN A 44 100.316 -1.026 6.933 1.00 0.00 C ATOM 707 O ASN A 44 101.365 -0.391 7.025 1.00 0.00 O ATOM 708 CB ASN A 44 100.362 -3.251 8.070 1.00 0.00 C ATOM 709 CG ASN A 44 100.201 -3.981 9.389 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.142 -4.078 10.177 1.00 0.00 O ATOM 711 ND2 ASN A 44 99.004 -4.501 9.636 1.00 0.00 N ATOM 0 H ASN A 44 97.940 -2.802 7.913 1.00 0.00 H new ATOM 0 HA ASN A 44 100.106 -1.344 9.034 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.866 -3.817 7.282 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.420 -3.204 7.811 1.00 0.00 H new ATOM 0 HD21 ASN A 44 98.837 -5.005 10.507 1.00 0.00 H new ATOM 0 HD22 ASN A 44 98.252 -4.397 8.955 1.00 0.00 H new ATOM 718 N LEU A 45 99.584 -1.056 5.826 1.00 0.00 N ATOM 719 CA LEU A 45 99.977 -0.330 4.624 1.00 0.00 C ATOM 720 C LEU A 45 99.673 1.158 4.761 1.00 0.00 C ATOM 721 O LEU A 45 100.533 2.003 4.514 1.00 0.00 O ATOM 722 CB LEU A 45 99.254 -0.904 3.400 1.00 0.00 C ATOM 723 CG LEU A 45 99.725 -2.291 2.931 1.00 0.00 C ATOM 724 CD1 LEU A 45 100.542 -2.176 1.656 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.533 -2.999 4.013 1.00 0.00 C ATOM 0 H LEU A 45 98.712 -1.577 5.736 1.00 0.00 H new ATOM 0 HA LEU A 45 101.052 -0.448 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.189 -0.960 3.625 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.369 -0.204 2.573 1.00 0.00 H new ATOM 0 HG LEU A 45 98.837 -2.889 2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 45 100.866 -3.168 1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 45 99.932 -1.727 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.416 -1.550 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.850 -3.976 3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.410 -2.402 4.261 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.917 -3.126 4.903 1.00 0.00 H new ATOM 737 N LEU A 46 98.442 1.470 5.153 1.00 0.00 N ATOM 738 CA LEU A 46 98.022 2.856 5.319 1.00 0.00 C ATOM 739 C LEU A 46 98.888 3.572 6.350 1.00 0.00 C ATOM 740 O LEU A 46 99.257 4.731 6.163 1.00 0.00 O ATOM 741 CB LEU A 46 96.552 2.922 5.738 1.00 0.00 C ATOM 742 CG LEU A 46 95.928 4.319 5.692 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.103 4.935 4.312 1.00 0.00 C ATOM 744 CD2 LEU A 46 94.454 4.260 6.072 1.00 0.00 C ATOM 0 H LEU A 46 97.718 0.782 5.361 1.00 0.00 H new ATOM 0 HA LEU A 46 98.142 3.359 4.359 1.00 0.00 H new ATOM 0 HB2 LEU A 46 95.975 2.261 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.461 2.533 6.752 1.00 0.00 H new ATOM 0 HG LEU A 46 96.442 4.950 6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.654 5.928 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 46 97.165 5.014 4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 46 95.616 4.305 3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.028 5.263 6.034 1.00 0.00 H new ATOM 0 HD22 LEU A 46 93.924 3.613 5.373 1.00 0.00 H new ATOM 0 HD23 LEU A 46 94.354 3.862 7.082 1.00 0.00 H new ATOM 756 N ALA A 47 99.209 2.880 7.440 1.00 0.00 N ATOM 757 CA ALA A 47 100.031 3.465 8.492 1.00 0.00 C ATOM 758 C ALA A 47 101.483 3.602 8.043 1.00 0.00 C ATOM 759 O ALA A 47 102.081 4.670 8.167 1.00 0.00 O ATOM 760 CB ALA A 47 99.942 2.628 9.759 1.00 0.00 C ATOM 0 H ALA A 47 98.914 1.920 7.616 1.00 0.00 H new ATOM 0 HA ALA A 47 99.650 4.464 8.704 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.561 3.077 10.536 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.907 2.589 10.097 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.295 1.617 9.553 1.00 0.00 H new ATOM 766 N GLU A 48 102.046 2.514 7.524 1.00 0.00 N ATOM 767 CA GLU A 48 103.430 2.519 7.059 1.00 0.00 C ATOM 768 C GLU A 48 103.649 3.603 6.012 1.00 0.00 C ATOM 769 O GLU A 48 104.635 4.336 6.064 1.00 0.00 O ATOM 770 CB GLU A 48 103.805 1.153 6.480 1.00 0.00 C ATOM 771 CG GLU A 48 104.346 0.176 7.513 1.00 0.00 C ATOM 772 CD GLU A 48 103.512 0.135 8.779 1.00 0.00 C ATOM 773 OE1 GLU A 48 103.569 1.109 9.559 1.00 0.00 O ATOM 774 OE2 GLU A 48 102.801 -0.870 8.991 1.00 0.00 O ATOM 0 H GLU A 48 101.567 1.620 7.415 1.00 0.00 H new ATOM 0 HA GLU A 48 104.071 2.730 7.915 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.926 0.716 6.006 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.553 1.293 5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.385 -0.822 7.077 1.00 0.00 H new ATOM 0 HG3 GLU A 48 105.369 0.453 7.767 1.00 0.00 H new ATOM 781 N ALA A 49 102.720 3.706 5.067 1.00 0.00 N ATOM 782 CA ALA A 49 102.813 4.708 4.013 1.00 0.00 C ATOM 783 C ALA A 49 102.568 6.103 4.573 1.00 0.00 C ATOM 784 O ALA A 49 103.199 7.074 4.153 1.00 0.00 O ATOM 785 CB ALA A 49 101.817 4.401 2.903 1.00 0.00 C ATOM 0 H ALA A 49 101.895 3.108 5.010 1.00 0.00 H new ATOM 0 HA ALA A 49 103.820 4.677 3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.897 5.158 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.034 3.420 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.806 4.406 3.310 1.00 0.00 H new ATOM 791 N LYS A 50 101.647 6.192 5.526 1.00 0.00 N ATOM 792 CA LYS A 50 101.311 7.465 6.149 1.00 0.00 C ATOM 793 C LYS A 50 102.505 8.043 6.901 1.00 0.00 C ATOM 794 O LYS A 50 102.758 9.246 6.844 1.00 0.00 O ATOM 795 CB LYS A 50 100.125 7.294 7.100 1.00 0.00 C ATOM 796 CG LYS A 50 98.776 7.508 6.434 1.00 0.00 C ATOM 797 CD LYS A 50 98.586 8.955 6.009 1.00 0.00 C ATOM 798 CE LYS A 50 97.755 9.060 4.740 1.00 0.00 C ATOM 799 NZ LYS A 50 96.293 9.078 5.029 1.00 0.00 N ATOM 0 H LYS A 50 101.119 5.396 5.884 1.00 0.00 H new ATOM 0 HA LYS A 50 101.037 8.163 5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.155 6.292 7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.228 7.997 7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.692 6.858 5.563 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.980 7.223 7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.099 9.510 6.811 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.559 9.418 5.847 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.029 9.967 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.985 8.219 4.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 95.831 9.799 4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 95.886 8.145 4.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.140 9.303 6.033 1.00 0.00 H new ATOM 813 N LYS A 51 103.239 7.186 7.609 1.00 0.00 N ATOM 814 CA LYS A 51 104.403 7.629 8.367 1.00 0.00 C ATOM 815 C LYS A 51 105.602 7.842 7.450 1.00 0.00 C ATOM 816 O LYS A 51 106.351 8.809 7.606 1.00 0.00 O ATOM 817 CB LYS A 51 104.752 6.605 9.449 1.00 0.00 C ATOM 818 CG LYS A 51 103.862 6.692 10.678 1.00 0.00 C ATOM 819 CD LYS A 51 103.558 5.314 11.244 1.00 0.00 C ATOM 820 CE LYS A 51 102.545 5.385 12.377 1.00 0.00 C ATOM 821 NZ LYS A 51 101.313 4.608 12.070 1.00 0.00 N ATOM 0 H LYS A 51 103.048 6.186 7.672 1.00 0.00 H new ATOM 0 HA LYS A 51 104.156 8.580 8.840 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.677 5.603 9.027 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.790 6.747 9.751 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.350 7.300 11.440 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.930 7.194 10.419 1.00 0.00 H new ATOM 0 HD2 LYS A 51 103.174 4.671 10.452 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.479 4.858 11.607 1.00 0.00 H new ATOM 0 HE2 LYS A 51 102.997 5.002 13.292 1.00 0.00 H new ATOM 0 HE3 LYS A 51 102.281 6.426 12.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 100.585 4.816 12.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 100.961 4.873 11.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 101.531 3.591 12.085 1.00 0.00 H new ATOM 835 N LEU A 52 105.780 6.941 6.486 1.00 0.00 N ATOM 836 CA LEU A 52 106.890 7.050 5.548 1.00 0.00 C ATOM 837 C LEU A 52 106.891 8.427 4.902 1.00 0.00 C ATOM 838 O LEU A 52 107.892 9.139 4.938 1.00 0.00 O ATOM 839 CB LEU A 52 106.802 5.965 4.471 1.00 0.00 C ATOM 840 CG LEU A 52 108.140 5.333 4.079 1.00 0.00 C ATOM 841 CD1 LEU A 52 107.922 4.167 3.128 1.00 0.00 C ATOM 842 CD2 LEU A 52 109.056 6.373 3.450 1.00 0.00 C ATOM 0 H LEU A 52 105.174 6.134 6.336 1.00 0.00 H new ATOM 0 HA LEU A 52 107.820 6.911 6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.135 5.178 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.345 6.395 3.580 1.00 0.00 H new ATOM 0 HG LEU A 52 108.619 4.953 4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 52 108.884 3.731 2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 52 107.304 3.412 3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.421 4.521 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 52 110.003 5.907 3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.583 6.782 2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 52 109.239 7.176 4.164 1.00 0.00 H new ATOM 854 N ASN A 53 105.758 8.800 4.317 1.00 0.00 N ATOM 855 CA ASN A 53 105.628 10.098 3.668 1.00 0.00 C ATOM 856 C ASN A 53 106.073 11.220 4.603 1.00 0.00 C ATOM 857 O ASN A 53 106.626 12.225 4.163 1.00 0.00 O ATOM 858 CB ASN A 53 104.183 10.325 3.213 1.00 0.00 C ATOM 859 CG ASN A 53 103.978 11.690 2.584 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.894 12.257 1.989 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.770 12.226 2.715 1.00 0.00 N ATOM 0 H ASN A 53 104.918 8.222 4.279 1.00 0.00 H new ATOM 0 HA ASN A 53 106.276 10.107 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.906 9.553 2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.516 10.219 4.068 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.573 13.143 2.314 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.040 11.721 3.217 1.00 0.00 H new ATOM 868 N ASP A 54 105.844 11.024 5.894 1.00 0.00 N ATOM 869 CA ASP A 54 106.230 11.995 6.912 1.00 0.00 C ATOM 870 C ASP A 54 107.729 11.926 7.193 1.00 0.00 C ATOM 871 O ASP A 54 108.342 12.907 7.615 1.00 0.00 O ATOM 872 CB ASP A 54 105.447 11.751 8.203 1.00 0.00 C ATOM 873 CG ASP A 54 104.071 12.386 8.173 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.977 13.610 8.405 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.087 11.660 7.919 1.00 0.00 O ATOM 0 H ASP A 54 105.387 10.191 6.266 1.00 0.00 H new ATOM 0 HA ASP A 54 105.995 12.990 6.534 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.346 10.678 8.366 1.00 0.00 H new ATOM 0 HB3 ASP A 54 106.010 12.150 9.047 1.00 0.00 H new ATOM 880 N ALA A 55 108.308 10.754 6.955 1.00 0.00 N ATOM 881 CA ALA A 55 109.733 10.532 7.176 1.00 0.00 C ATOM 882 C ALA A 55 110.578 10.979 5.988 1.00 0.00 C ATOM 883 O ALA A 55 111.693 11.475 6.155 1.00 0.00 O ATOM 884 CB ALA A 55 109.989 9.059 7.442 1.00 0.00 C ATOM 0 H ALA A 55 107.808 9.937 6.606 1.00 0.00 H new ATOM 0 HA ALA A 55 110.023 11.131 8.039 1.00 0.00 H new ATOM 0 HB1 ALA A 55 111.055 8.899 7.606 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.434 8.747 8.327 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.662 8.472 6.584 1.00 0.00 H new