USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 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 Set 1.1: A 22 ASN : amide:sc= -5.49! C(o=-8.3!,f=-26!) USER MOD Set 1.2: A 53 ASN : amide:sc= -2.85 K(o=-8.3,f=-19!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.565 F(o=-1.7,f=-0.57) USER MOD Single : A 24 ASN : amide:sc= -0.667 K(o=-0.67,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -0.207 K(o=-0.21,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= -0.0733 X(o=-0.073,f=-0.23) USER MOD Single : A 33 GLN : amide:sc= -1.92! C(o=-1.9!,f=-1.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= -0.0641 (180deg=-0.068) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.0775 X(o=-0.078,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00691) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.958 1.116 1.090 1.00 0.00 N ATOM 182 CA GLN A 11 89.329 1.720 -0.184 1.00 0.00 C ATOM 183 C GLN A 11 89.985 3.079 0.026 1.00 0.00 C ATOM 184 O GLN A 11 90.804 3.515 -0.785 1.00 0.00 O ATOM 185 CB GLN A 11 88.101 1.854 -1.087 1.00 0.00 C ATOM 186 CG GLN A 11 88.385 2.554 -2.407 1.00 0.00 C ATOM 187 CD GLN A 11 87.741 1.854 -3.588 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.955 0.662 -3.810 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.946 2.593 -4.353 1.00 0.00 N ATOM 0 HA GLN A 11 90.053 1.067 -0.671 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.701 0.861 -1.291 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.327 2.405 -0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.022 3.580 -2.355 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.463 2.605 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.797 3.578 -4.132 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.485 2.176 -5.161 1.00 0.00 H new ATOM 198 N ASN A 12 89.631 3.741 1.123 1.00 0.00 N ATOM 199 CA ASN A 12 90.192 5.049 1.433 1.00 0.00 C ATOM 200 C ASN A 12 91.714 4.994 1.411 1.00 0.00 C ATOM 201 O ASN A 12 92.373 5.930 0.952 1.00 0.00 O ATOM 202 CB ASN A 12 89.707 5.526 2.804 1.00 0.00 C ATOM 203 CG ASN A 12 89.811 7.030 2.964 1.00 0.00 C ATOM 204 OD1 ASN A 12 88.916 7.772 2.560 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.908 7.488 3.556 1.00 0.00 N ATOM 0 H ASN A 12 88.961 3.394 1.809 1.00 0.00 H new ATOM 0 HA ASN A 12 89.855 5.755 0.674 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.671 5.219 2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.294 5.039 3.583 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.034 8.491 3.691 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.625 6.837 3.876 1.00 0.00 H new ATOM 212 N ALA A 13 92.270 3.891 1.905 1.00 0.00 N ATOM 213 CA ALA A 13 93.716 3.724 1.935 1.00 0.00 C ATOM 214 C ALA A 13 94.312 3.902 0.543 1.00 0.00 C ATOM 215 O ALA A 13 95.368 4.513 0.384 1.00 0.00 O ATOM 216 CB ALA A 13 94.077 2.356 2.496 1.00 0.00 C ATOM 0 H ALA A 13 91.743 3.105 2.287 1.00 0.00 H new ATOM 0 HA ALA A 13 94.136 4.492 2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.161 2.244 2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.687 2.264 3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.642 1.579 1.868 1.00 0.00 H new ATOM 222 N PHE A 14 93.632 3.360 -0.462 1.00 0.00 N ATOM 223 CA PHE A 14 94.099 3.453 -1.841 1.00 0.00 C ATOM 224 C PHE A 14 94.292 4.899 -2.266 1.00 0.00 C ATOM 225 O PHE A 14 95.367 5.295 -2.710 1.00 0.00 O ATOM 226 CB PHE A 14 93.076 2.801 -2.769 1.00 0.00 C ATOM 227 CG PHE A 14 93.408 2.931 -4.230 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.310 2.069 -4.835 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.819 3.923 -4.997 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.617 2.197 -6.178 1.00 0.00 C ATOM 231 CE2 PHE A 14 93.122 4.055 -6.339 1.00 0.00 C ATOM 232 CZ PHE A 14 94.022 3.191 -6.930 1.00 0.00 C ATOM 0 H PHE A 14 92.755 2.851 -0.347 1.00 0.00 H new ATOM 0 HA PHE A 14 95.059 2.940 -1.905 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.994 1.743 -2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.099 3.248 -2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 14 94.778 1.290 -4.252 1.00 0.00 H new ATOM 0 HD2 PHE A 14 92.114 4.602 -4.540 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.322 1.520 -6.638 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.655 4.833 -6.925 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.260 3.292 -7.978 1.00 0.00 H new ATOM 242 N TRP A 15 93.227 5.669 -2.148 1.00 0.00 N ATOM 243 CA TRP A 15 93.246 7.073 -2.545 1.00 0.00 C ATOM 244 C TRP A 15 94.339 7.868 -1.833 1.00 0.00 C ATOM 245 O TRP A 15 95.088 8.601 -2.479 1.00 0.00 O ATOM 246 CB TRP A 15 91.886 7.719 -2.294 1.00 0.00 C ATOM 247 CG TRP A 15 91.337 8.416 -3.501 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.162 7.881 -4.745 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.900 9.778 -3.583 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.638 8.826 -5.595 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.468 9.998 -4.905 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.830 10.831 -2.667 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.974 11.228 -5.332 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.340 12.052 -3.092 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.917 12.242 -4.414 1.00 0.00 C ATOM 0 H TRP A 15 92.332 5.348 -1.779 1.00 0.00 H new ATOM 0 HA TRP A 15 93.469 7.095 -3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.180 6.953 -1.971 1.00 0.00 H new ATOM 0 HB3 TRP A 15 91.975 8.435 -1.477 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.400 6.864 -5.021 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.412 8.679 -6.579 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.153 10.694 -1.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.648 11.377 -6.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.282 12.873 -2.393 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.538 13.208 -4.715 1.00 0.00 H new ATOM 266 N GLU A 16 94.436 7.736 -0.510 1.00 0.00 N ATOM 267 CA GLU A 16 95.466 8.486 0.206 1.00 0.00 C ATOM 268 C GLU A 16 96.840 7.999 -0.251 1.00 0.00 C ATOM 269 O GLU A 16 97.680 8.792 -0.677 1.00 0.00 O ATOM 270 CB GLU A 16 95.286 8.361 1.731 1.00 0.00 C ATOM 271 CG GLU A 16 96.057 7.220 2.383 1.00 0.00 C ATOM 272 CD GLU A 16 95.993 7.266 3.897 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.875 7.176 4.447 1.00 0.00 O ATOM 274 OE2 GLU A 16 97.060 7.391 4.534 1.00 0.00 O ATOM 0 H GLU A 16 93.841 7.143 0.068 1.00 0.00 H new ATOM 0 HA GLU A 16 95.376 9.547 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.593 9.298 2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 16 94.225 8.231 1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.655 6.269 2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 16 97.099 7.262 2.065 1.00 0.00 H new ATOM 281 N ILE A 17 97.062 6.691 -0.158 1.00 0.00 N ATOM 282 CA ILE A 17 98.333 6.103 -0.560 1.00 0.00 C ATOM 283 C ILE A 17 98.714 6.554 -1.968 1.00 0.00 C ATOM 284 O ILE A 17 99.868 6.866 -2.235 1.00 0.00 O ATOM 285 CB ILE A 17 98.284 4.559 -0.506 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.016 4.090 0.926 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.581 3.953 -1.026 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.452 2.689 1.007 1.00 0.00 C ATOM 0 H ILE A 17 96.378 6.020 0.192 1.00 0.00 H new ATOM 0 HA ILE A 17 99.088 6.449 0.146 1.00 0.00 H new ATOM 0 HB ILE A 17 97.471 4.221 -1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.946 4.132 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.320 4.781 1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.520 2.866 -0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.738 4.261 -2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.415 4.297 -0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.287 2.423 2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.506 2.646 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.156 1.987 0.561 1.00 0.00 H new ATOM 300 N LEU A 18 97.739 6.564 -2.867 1.00 0.00 N ATOM 301 CA LEU A 18 97.971 6.959 -4.252 1.00 0.00 C ATOM 302 C LEU A 18 98.518 8.380 -4.357 1.00 0.00 C ATOM 303 O LEU A 18 99.340 8.675 -5.224 1.00 0.00 O ATOM 304 CB LEU A 18 96.667 6.854 -5.052 1.00 0.00 C ATOM 305 CG LEU A 18 96.529 5.601 -5.917 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.699 5.476 -6.881 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.419 4.364 -5.042 1.00 0.00 C ATOM 0 H LEU A 18 96.775 6.302 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 18 98.718 6.280 -4.664 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.829 6.888 -4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.583 7.730 -5.695 1.00 0.00 H new ATOM 0 HG LEU A 18 95.616 5.690 -6.506 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.578 4.577 -7.485 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.729 6.350 -7.532 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.630 5.412 -6.317 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.321 3.480 -5.672 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.314 4.273 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.543 4.450 -4.399 1.00 0.00 H new ATOM 319 N HIS A 19 98.037 9.263 -3.496 1.00 0.00 N ATOM 320 CA HIS A 19 98.463 10.657 -3.520 1.00 0.00 C ATOM 321 C HIS A 19 99.835 10.848 -2.875 1.00 0.00 C ATOM 322 O HIS A 19 100.759 11.360 -3.507 1.00 0.00 O ATOM 323 CB HIS A 19 97.429 11.531 -2.805 1.00 0.00 C ATOM 324 CG HIS A 19 97.142 12.820 -3.511 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.342 14.103 -3.127 1.00 0.00 N flip ATOM 326 CD2 HIS A 19 96.579 12.881 -4.768 1.00 0.00 C flip ATOM 327 CE1 HIS A 19 96.900 14.907 -4.150 1.00 0.00 C flip ATOM 328 NE2 HIS A 19 96.446 14.145 -5.128 1.00 0.00 N flip ATOM 0 H HIS A 19 97.353 9.042 -2.773 1.00 0.00 H new ATOM 0 HA HIS A 19 98.543 10.957 -4.565 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.501 10.969 -2.701 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.784 11.749 -1.798 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.292 12.028 -5.365 1.00 0.00 H new ATOM 0 HE1 HIS A 19 96.921 15.987 -4.153 1.00 0.00 H new ATOM 0 HE2 HIS A 19 96.058 14.476 -6.011 1.00 0.00 H new ATOM 337 N LEU A 20 99.940 10.461 -1.603 1.00 0.00 N ATOM 338 CA LEU A 20 101.172 10.606 -0.815 1.00 0.00 C ATOM 339 C LEU A 20 102.110 11.687 -1.364 1.00 0.00 C ATOM 340 O LEU A 20 103.266 11.427 -1.731 1.00 0.00 O ATOM 341 CB LEU A 20 101.918 9.278 -0.658 1.00 0.00 C ATOM 342 CG LEU A 20 101.232 8.224 0.229 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.269 7.430 1.009 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.234 8.867 1.187 1.00 0.00 C ATOM 0 H LEU A 20 99.171 10.036 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 20 100.847 10.931 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 20 102.069 8.849 -1.648 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.906 9.485 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 20 100.683 7.546 -0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.767 6.689 1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.940 6.926 0.313 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.844 8.106 1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.767 8.095 1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 20 100.753 9.576 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.467 9.390 0.616 1.00 0.00 H new ATOM 356 N PRO A 21 101.639 12.938 -1.401 1.00 0.00 N ATOM 357 CA PRO A 21 102.457 14.044 -1.872 1.00 0.00 C ATOM 358 C PRO A 21 103.707 14.173 -1.018 1.00 0.00 C ATOM 359 O PRO A 21 103.674 14.822 0.025 1.00 0.00 O ATOM 360 CB PRO A 21 101.557 15.275 -1.701 1.00 0.00 C ATOM 361 CG PRO A 21 100.172 14.734 -1.592 1.00 0.00 C ATOM 362 CD PRO A 21 100.304 13.378 -0.962 1.00 0.00 C ATOM 0 HA PRO A 21 102.794 13.914 -2.901 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.830 15.842 -0.811 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.650 15.952 -2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.545 15.387 -0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.702 14.664 -2.573 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.233 13.429 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.523 12.698 -1.301 1.00 0.00 H new ATOM 370 N ASN A 22 104.810 13.582 -1.498 1.00 0.00 N ATOM 371 CA ASN A 22 106.125 13.644 -0.813 1.00 0.00 C ATOM 372 C ASN A 22 106.749 12.268 -0.653 1.00 0.00 C ATOM 373 O ASN A 22 107.892 12.144 -0.218 1.00 0.00 O ATOM 374 CB ASN A 22 106.057 14.320 0.564 1.00 0.00 C ATOM 375 CG ASN A 22 105.265 13.532 1.589 1.00 0.00 C ATOM 376 OD1 ASN A 22 104.970 12.353 1.396 1.00 0.00 O ATOM 377 ND2 ASN A 22 104.919 14.191 2.691 1.00 0.00 N ATOM 0 H ASN A 22 104.825 13.048 -2.367 1.00 0.00 H new ATOM 0 HA ASN A 22 106.751 14.255 -1.464 1.00 0.00 H new ATOM 0 HB2 ASN A 22 107.070 14.469 0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.610 15.308 0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 22 104.386 13.719 3.421 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.187 15.168 2.806 1.00 0.00 H new ATOM 384 N LEU A 23 106.013 11.246 -1.036 1.00 0.00 N ATOM 385 CA LEU A 23 106.516 9.889 -0.964 1.00 0.00 C ATOM 386 C LEU A 23 106.858 9.429 -2.362 1.00 0.00 C ATOM 387 O LEU A 23 106.150 9.763 -3.312 1.00 0.00 O ATOM 388 CB LEU A 23 105.474 8.955 -0.344 1.00 0.00 C ATOM 389 CG LEU A 23 105.836 7.465 -0.370 1.00 0.00 C ATOM 390 CD1 LEU A 23 106.298 6.998 1.002 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.652 6.633 -0.844 1.00 0.00 C ATOM 0 H LEU A 23 105.064 11.328 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 23 107.404 9.865 -0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 23 105.311 9.255 0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.528 9.092 -0.869 1.00 0.00 H new ATOM 0 HG LEU A 23 106.658 7.328 -1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.550 5.938 0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 23 107.177 7.568 1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 23 105.499 7.153 1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.929 5.579 -0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.810 6.779 -0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.368 6.944 -1.849 1.00 0.00 H new ATOM 403 N ASN A 24 107.915 8.641 -2.503 1.00 0.00 N ATOM 404 CA ASN A 24 108.270 8.138 -3.817 1.00 0.00 C ATOM 405 C ASN A 24 107.034 7.479 -4.400 1.00 0.00 C ATOM 406 O ASN A 24 106.545 6.493 -3.855 1.00 0.00 O ATOM 407 CB ASN A 24 109.424 7.137 -3.729 1.00 0.00 C ATOM 408 CG ASN A 24 110.298 7.147 -4.968 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.547 6.106 -5.576 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.769 8.328 -5.351 1.00 0.00 N ATOM 0 H ASN A 24 108.527 8.343 -1.743 1.00 0.00 H new ATOM 0 HA ASN A 24 108.606 8.955 -4.455 1.00 0.00 H new ATOM 0 HB2 ASN A 24 110.035 7.367 -2.856 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.021 6.135 -3.581 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.362 8.397 -6.178 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.538 9.166 -4.818 1.00 0.00 H new ATOM 417 N GLU A 25 106.499 8.029 -5.481 1.00 0.00 N ATOM 418 CA GLU A 25 105.297 7.474 -6.076 1.00 0.00 C ATOM 419 C GLU A 25 105.489 5.989 -6.394 1.00 0.00 C ATOM 420 O GLU A 25 104.527 5.224 -6.447 1.00 0.00 O ATOM 421 CB GLU A 25 104.909 8.296 -7.301 1.00 0.00 C ATOM 422 CG GLU A 25 105.872 8.154 -8.469 1.00 0.00 C ATOM 423 CD GLU A 25 106.922 9.247 -8.495 1.00 0.00 C ATOM 424 OE1 GLU A 25 107.969 9.081 -7.835 1.00 0.00 O ATOM 425 OE2 GLU A 25 106.696 10.271 -9.174 1.00 0.00 O ATOM 0 H GLU A 25 106.874 8.849 -5.957 1.00 0.00 H new ATOM 0 HA GLU A 25 104.471 7.532 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.913 7.997 -7.626 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.850 9.347 -7.017 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.365 7.183 -8.413 1.00 0.00 H new ATOM 0 HG3 GLU A 25 105.310 8.173 -9.403 1.00 0.00 H new ATOM 432 N GLU A 26 106.750 5.578 -6.533 1.00 0.00 N ATOM 433 CA GLU A 26 107.090 4.176 -6.760 1.00 0.00 C ATOM 434 C GLU A 26 106.845 3.402 -5.462 1.00 0.00 C ATOM 435 O GLU A 26 106.475 2.224 -5.465 1.00 0.00 O ATOM 436 CB GLU A 26 108.551 4.037 -7.196 1.00 0.00 C ATOM 437 CG GLU A 26 108.904 2.649 -7.706 1.00 0.00 C ATOM 438 CD GLU A 26 110.390 2.359 -7.628 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.130 2.805 -8.530 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.814 1.686 -6.665 1.00 0.00 O ATOM 0 H GLU A 26 107.556 6.202 -6.492 1.00 0.00 H new ATOM 0 HA GLU A 26 106.467 3.772 -7.558 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.759 4.766 -7.979 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.198 4.281 -6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.361 1.904 -7.125 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.572 2.551 -8.740 1.00 0.00 H new ATOM 447 N GLN A 27 106.978 4.132 -4.355 1.00 0.00 N ATOM 448 CA GLN A 27 106.705 3.594 -3.034 1.00 0.00 C ATOM 449 C GLN A 27 105.198 3.488 -2.876 1.00 0.00 C ATOM 450 O GLN A 27 104.678 2.508 -2.345 1.00 0.00 O ATOM 451 CB GLN A 27 107.300 4.483 -1.937 1.00 0.00 C ATOM 452 CG GLN A 27 108.369 3.788 -1.108 1.00 0.00 C ATOM 453 CD GLN A 27 109.418 4.750 -0.587 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.112 5.888 -0.234 1.00 0.00 O ATOM 455 NE2 GLN A 27 110.664 4.294 -0.534 1.00 0.00 N ATOM 0 H GLN A 27 107.277 5.107 -4.354 1.00 0.00 H new ATOM 0 HA GLN A 27 107.168 2.612 -2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.729 5.374 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.500 4.817 -1.277 1.00 0.00 H new ATOM 0 HG2 GLN A 27 107.898 3.279 -0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.853 3.022 -1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 27 110.872 3.343 -0.837 1.00 0.00 H new ATOM 0 HE22 GLN A 27 111.413 4.895 -0.190 1.00 0.00 H new ATOM 464 N ARG A 28 104.501 4.507 -3.385 1.00 0.00 N ATOM 465 CA ARG A 28 103.047 4.534 -3.349 1.00 0.00 C ATOM 466 C ARG A 28 102.513 3.289 -4.038 1.00 0.00 C ATOM 467 O ARG A 28 101.724 2.539 -3.466 1.00 0.00 O ATOM 468 CB ARG A 28 102.507 5.789 -4.046 1.00 0.00 C ATOM 469 CG ARG A 28 102.567 7.044 -3.189 1.00 0.00 C ATOM 470 CD ARG A 28 101.661 8.147 -3.727 1.00 0.00 C ATOM 471 NE ARG A 28 102.417 9.330 -4.133 1.00 0.00 N ATOM 472 CZ ARG A 28 102.568 9.727 -5.396 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.019 9.042 -6.392 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.275 10.817 -5.664 1.00 0.00 N ATOM 0 H ARG A 28 104.926 5.323 -3.826 1.00 0.00 H new ATOM 0 HA ARG A 28 102.717 4.556 -2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.076 5.958 -4.960 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.473 5.612 -4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.274 6.800 -2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.594 7.406 -3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.096 7.768 -4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 28 100.936 8.425 -2.962 1.00 0.00 H new ATOM 0 HE ARG A 28 102.858 9.888 -3.402 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.475 8.202 -6.194 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.141 9.356 -7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.701 11.348 -4.904 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.393 11.124 -6.630 1.00 0.00 H new ATOM 488 N ASN A 29 102.973 3.069 -5.272 1.00 0.00 N ATOM 489 CA ASN A 29 102.568 1.907 -6.052 1.00 0.00 C ATOM 490 C ASN A 29 102.806 0.624 -5.266 1.00 0.00 C ATOM 491 O ASN A 29 101.918 -0.221 -5.159 1.00 0.00 O ATOM 492 CB ASN A 29 103.338 1.859 -7.373 1.00 0.00 C ATOM 493 CG ASN A 29 102.831 0.770 -8.298 1.00 0.00 C ATOM 494 OD1 ASN A 29 103.579 -0.125 -8.690 1.00 0.00 O ATOM 495 ND2 ASN A 29 101.553 0.842 -8.651 1.00 0.00 N ATOM 0 H ASN A 29 103.629 3.686 -5.750 1.00 0.00 H new ATOM 0 HA ASN A 29 101.503 1.993 -6.265 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.256 2.824 -7.873 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.396 1.695 -7.168 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.155 0.137 -9.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 100.969 1.602 -8.302 1.00 0.00 H new ATOM 502 N GLY A 30 104.006 0.490 -4.699 1.00 0.00 N ATOM 503 CA GLY A 30 104.315 -0.692 -3.913 1.00 0.00 C ATOM 504 C GLY A 30 103.297 -0.911 -2.811 1.00 0.00 C ATOM 505 O GLY A 30 102.896 -2.045 -2.529 1.00 0.00 O ATOM 0 H GLY A 30 104.761 1.172 -4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.341 -1.566 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.308 -0.590 -3.476 1.00 0.00 H new ATOM 509 N PHE A 31 102.870 0.188 -2.199 1.00 0.00 N ATOM 510 CA PHE A 31 101.884 0.140 -1.132 1.00 0.00 C ATOM 511 C PHE A 31 100.541 -0.350 -1.664 1.00 0.00 C ATOM 512 O PHE A 31 99.781 -1.006 -0.952 1.00 0.00 O ATOM 513 CB PHE A 31 101.727 1.528 -0.501 1.00 0.00 C ATOM 514 CG PHE A 31 102.507 1.700 0.771 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.215 0.923 1.877 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.531 2.633 0.861 1.00 0.00 C ATOM 517 CE1 PHE A 31 102.926 1.067 3.051 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.246 2.782 2.033 1.00 0.00 C ATOM 519 CZ PHE A 31 103.944 1.998 3.130 1.00 0.00 C ATOM 0 H PHE A 31 103.195 1.127 -2.427 1.00 0.00 H new ATOM 0 HA PHE A 31 102.229 -0.560 -0.371 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.047 2.283 -1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.671 1.709 -0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.420 0.194 1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.771 3.248 0.006 1.00 0.00 H new ATOM 0 HE1 PHE A 31 102.687 0.453 3.907 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.041 3.511 2.092 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.502 2.113 4.047 1.00 0.00 H new ATOM 529 N ILE A 32 100.257 -0.025 -2.923 1.00 0.00 N ATOM 530 CA ILE A 32 99.002 -0.430 -3.553 1.00 0.00 C ATOM 531 C ILE A 32 98.980 -1.925 -3.837 1.00 0.00 C ATOM 532 O ILE A 32 97.992 -2.596 -3.569 1.00 0.00 O ATOM 533 CB ILE A 32 98.735 0.312 -4.881 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.329 1.722 -4.855 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.239 0.365 -5.155 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.008 2.543 -6.087 1.00 0.00 C ATOM 0 H ILE A 32 100.877 0.516 -3.526 1.00 0.00 H new ATOM 0 HA ILE A 32 98.222 -0.169 -2.838 1.00 0.00 H new ATOM 0 HB ILE A 32 99.223 -0.238 -5.686 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.959 2.246 -3.974 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.411 1.648 -4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.059 0.890 -6.093 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.846 -0.649 -5.226 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.739 0.892 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.463 3.529 -5.996 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.403 2.042 -6.971 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.927 2.649 -6.182 1.00 0.00 H new ATOM 548 N GLN A 33 100.071 -2.442 -4.383 1.00 0.00 N ATOM 549 CA GLN A 33 100.146 -3.866 -4.699 1.00 0.00 C ATOM 550 C GLN A 33 100.028 -4.713 -3.435 1.00 0.00 C ATOM 551 O GLN A 33 99.231 -5.657 -3.377 1.00 0.00 O ATOM 552 CB GLN A 33 101.440 -4.208 -5.450 1.00 0.00 C ATOM 553 CG GLN A 33 102.679 -3.495 -4.935 1.00 0.00 C ATOM 554 CD GLN A 33 103.762 -3.393 -5.991 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.783 -4.077 -5.919 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.542 -2.534 -6.980 1.00 0.00 N ATOM 0 H GLN A 33 100.908 -1.907 -4.615 1.00 0.00 H new ATOM 0 HA GLN A 33 99.305 -4.098 -5.353 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.605 -5.284 -5.391 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.308 -3.963 -6.504 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.407 -2.495 -4.598 1.00 0.00 H new ATOM 0 HG3 GLN A 33 103.069 -4.028 -4.068 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.681 -1.988 -6.999 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.234 -2.421 -7.721 1.00 0.00 H new ATOM 565 N SER A 34 100.814 -4.369 -2.420 1.00 0.00 N ATOM 566 CA SER A 34 100.787 -5.103 -1.159 1.00 0.00 C ATOM 567 C SER A 34 99.417 -5.007 -0.491 1.00 0.00 C ATOM 568 O SER A 34 98.890 -6.000 0.012 1.00 0.00 O ATOM 569 CB SER A 34 101.868 -4.570 -0.214 1.00 0.00 C ATOM 570 OG SER A 34 102.248 -5.554 0.732 1.00 0.00 O ATOM 0 H SER A 34 101.474 -3.592 -2.445 1.00 0.00 H new ATOM 0 HA SER A 34 100.985 -6.152 -1.378 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.739 -4.260 -0.791 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.498 -3.686 0.305 1.00 0.00 H new ATOM 0 HG SER A 34 102.940 -5.190 1.322 1.00 0.00 H new ATOM 576 N LEU A 35 98.841 -3.811 -0.501 1.00 0.00 N ATOM 577 CA LEU A 35 97.525 -3.584 0.091 1.00 0.00 C ATOM 578 C LEU A 35 96.404 -4.133 -0.792 1.00 0.00 C ATOM 579 O LEU A 35 95.405 -4.649 -0.291 1.00 0.00 O ATOM 580 CB LEU A 35 97.304 -2.084 0.328 1.00 0.00 C ATOM 581 CG LEU A 35 95.839 -1.652 0.462 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.131 -2.485 1.520 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.745 -0.167 0.790 1.00 0.00 C ATOM 0 H LEU A 35 99.265 -2.980 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 35 97.498 -4.116 1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.836 -1.794 1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.755 -1.532 -0.497 1.00 0.00 H new ATOM 0 HG LEU A 35 95.342 -1.821 -0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.092 -2.164 1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.165 -3.537 1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.628 -2.351 2.481 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.697 0.120 0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.258 0.031 1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.212 0.412 -0.007 1.00 0.00 H new ATOM 595 N LYS A 36 96.551 -3.968 -2.103 1.00 0.00 N ATOM 596 CA LYS A 36 95.522 -4.392 -3.046 1.00 0.00 C ATOM 597 C LYS A 36 95.332 -5.902 -3.116 1.00 0.00 C ATOM 598 O LYS A 36 94.206 -6.353 -3.327 1.00 0.00 O ATOM 599 CB LYS A 36 95.787 -3.835 -4.450 1.00 0.00 C ATOM 600 CG LYS A 36 96.860 -4.583 -5.229 1.00 0.00 C ATOM 601 CD LYS A 36 96.260 -5.419 -6.351 1.00 0.00 C ATOM 602 CE LYS A 36 96.651 -6.883 -6.232 1.00 0.00 C ATOM 603 NZ LYS A 36 98.085 -7.104 -6.568 1.00 0.00 N ATOM 0 H LYS A 36 97.372 -3.544 -2.536 1.00 0.00 H new ATOM 0 HA LYS A 36 94.592 -3.976 -2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 36 94.858 -3.860 -5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.080 -2.789 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 36 97.571 -3.870 -5.646 1.00 0.00 H new ATOM 0 HG3 LYS A 36 97.418 -5.229 -4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.174 -5.330 -6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 36 96.594 -5.030 -7.313 1.00 0.00 H new ATOM 0 HE2 LYS A 36 96.459 -7.229 -5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.026 -7.481 -6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 98.307 -8.117 -6.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 98.267 -6.782 -7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 98.683 -6.567 -5.908 1.00 0.00 H new ATOM 617 N ASP A 37 96.380 -6.710 -2.925 1.00 0.00 N ATOM 618 CA ASP A 37 96.203 -8.159 -2.963 1.00 0.00 C ATOM 619 C ASP A 37 95.844 -8.706 -1.581 1.00 0.00 C ATOM 620 O ASP A 37 95.417 -9.853 -1.449 1.00 0.00 O ATOM 621 CB ASP A 37 97.476 -8.842 -3.476 1.00 0.00 C ATOM 622 CG ASP A 37 98.735 -8.299 -2.827 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.723 -8.086 -1.596 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.732 -8.088 -3.549 1.00 0.00 O ATOM 0 H ASP A 37 97.333 -6.394 -2.747 1.00 0.00 H new ATOM 0 HA ASP A 37 95.381 -8.376 -3.645 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.409 -9.914 -3.289 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.544 -8.711 -4.556 1.00 0.00 H new ATOM 629 N ASP A 38 96.038 -7.883 -0.552 1.00 0.00 N ATOM 630 CA ASP A 38 95.753 -8.291 0.819 1.00 0.00 C ATOM 631 C ASP A 38 94.974 -7.212 1.570 1.00 0.00 C ATOM 632 O ASP A 38 95.486 -6.117 1.803 1.00 0.00 O ATOM 633 CB ASP A 38 97.060 -8.589 1.558 1.00 0.00 C ATOM 634 CG ASP A 38 96.932 -9.756 2.517 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.035 -9.715 3.386 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.729 -10.711 2.400 1.00 0.00 O ATOM 0 H ASP A 38 96.391 -6.930 -0.643 1.00 0.00 H new ATOM 0 HA ASP A 38 95.139 -9.191 0.780 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.843 -8.804 0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.372 -7.702 2.110 1.00 0.00 H new ATOM 641 N PRO A 39 93.724 -7.508 1.969 1.00 0.00 N ATOM 642 CA PRO A 39 92.889 -6.560 2.702 1.00 0.00 C ATOM 643 C PRO A 39 93.202 -6.557 4.195 1.00 0.00 C ATOM 644 O PRO A 39 93.047 -5.542 4.873 1.00 0.00 O ATOM 645 CB PRO A 39 91.481 -7.089 2.450 1.00 0.00 C ATOM 646 CG PRO A 39 91.654 -8.565 2.332 1.00 0.00 C ATOM 647 CD PRO A 39 93.027 -8.791 1.746 1.00 0.00 C ATOM 0 HA PRO A 39 93.041 -5.530 2.379 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.808 -6.832 3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.054 -6.665 1.541 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.564 -9.045 3.306 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.884 -8.996 1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.541 -9.616 2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.973 -9.037 0.686 1.00 0.00 H new ATOM 655 N SER A 40 93.686 -7.689 4.692 1.00 0.00 N ATOM 656 CA SER A 40 94.056 -7.802 6.096 1.00 0.00 C ATOM 657 C SER A 40 95.305 -6.973 6.382 1.00 0.00 C ATOM 658 O SER A 40 95.668 -6.750 7.537 1.00 0.00 O ATOM 659 CB SER A 40 94.299 -9.265 6.471 1.00 0.00 C ATOM 660 OG SER A 40 94.043 -9.489 7.846 1.00 0.00 O ATOM 0 H SER A 40 93.831 -8.538 4.146 1.00 0.00 H new ATOM 0 HA SER A 40 93.233 -7.420 6.701 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.658 -9.909 5.869 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.329 -9.536 6.241 1.00 0.00 H new ATOM 0 HG SER A 40 94.204 -10.432 8.059 1.00 0.00 H new ATOM 666 N GLN A 41 95.958 -6.521 5.313 1.00 0.00 N ATOM 667 CA GLN A 41 97.166 -5.720 5.427 1.00 0.00 C ATOM 668 C GLN A 41 96.859 -4.226 5.326 1.00 0.00 C ATOM 669 O GLN A 41 97.735 -3.395 5.558 1.00 0.00 O ATOM 670 CB GLN A 41 98.149 -6.116 4.328 1.00 0.00 C ATOM 671 CG GLN A 41 98.550 -7.581 4.369 1.00 0.00 C ATOM 672 CD GLN A 41 99.485 -7.897 5.519 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.706 -7.894 5.361 1.00 0.00 O ATOM 674 NE2 GLN A 41 98.915 -8.171 6.687 1.00 0.00 N ATOM 0 H GLN A 41 95.664 -6.700 4.353 1.00 0.00 H new ATOM 0 HA GLN A 41 97.605 -5.909 6.406 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.704 -5.897 3.358 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.044 -5.500 4.414 1.00 0.00 H new ATOM 0 HG2 GLN A 41 97.655 -8.197 4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 41 99.033 -7.848 3.429 1.00 0.00 H new ATOM 0 HE21 GLN A 41 97.899 -8.162 6.773 1.00 0.00 H new ATOM 0 HE22 GLN A 41 99.494 -8.390 7.498 1.00 0.00 H new ATOM 683 N SER A 42 95.619 -3.888 4.968 1.00 0.00 N ATOM 684 CA SER A 42 95.209 -2.489 4.826 1.00 0.00 C ATOM 685 C SER A 42 95.776 -1.603 5.934 1.00 0.00 C ATOM 686 O SER A 42 96.274 -0.510 5.667 1.00 0.00 O ATOM 687 CB SER A 42 93.685 -2.387 4.821 1.00 0.00 C ATOM 688 OG SER A 42 93.242 -1.390 3.917 1.00 0.00 O ATOM 0 H SER A 42 94.881 -4.564 4.771 1.00 0.00 H new ATOM 0 HA SER A 42 95.611 -2.132 3.878 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.254 -3.349 4.545 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.330 -2.155 5.825 1.00 0.00 H new ATOM 0 HG SER A 42 92.263 -1.347 3.932 1.00 0.00 H new ATOM 694 N ALA A 43 95.694 -2.071 7.173 1.00 0.00 N ATOM 695 CA ALA A 43 96.197 -1.306 8.307 1.00 0.00 C ATOM 696 C ALA A 43 97.721 -1.229 8.293 1.00 0.00 C ATOM 697 O ALA A 43 98.304 -0.196 8.622 1.00 0.00 O ATOM 698 CB ALA A 43 95.710 -1.919 9.610 1.00 0.00 C ATOM 0 H ALA A 43 95.286 -2.973 7.418 1.00 0.00 H new ATOM 0 HA ALA A 43 95.811 -0.290 8.226 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.092 -1.339 10.450 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.620 -1.912 9.630 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.068 -2.946 9.685 1.00 0.00 H new ATOM 704 N ASN A 44 98.359 -2.331 7.914 1.00 0.00 N ATOM 705 CA ASN A 44 99.815 -2.395 7.861 1.00 0.00 C ATOM 706 C ASN A 44 100.370 -1.499 6.757 1.00 0.00 C ATOM 707 O ASN A 44 101.398 -0.846 6.935 1.00 0.00 O ATOM 708 CB ASN A 44 100.272 -3.838 7.639 1.00 0.00 C ATOM 709 CG ASN A 44 101.326 -4.271 8.639 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.440 -3.749 8.649 1.00 0.00 O ATOM 711 ND2 ASN A 44 100.977 -5.232 9.487 1.00 0.00 N ATOM 0 H ASN A 44 97.890 -3.194 7.638 1.00 0.00 H new ATOM 0 HA ASN A 44 100.200 -2.037 8.816 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.412 -4.504 7.711 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.670 -3.939 6.629 1.00 0.00 H new ATOM 0 HD21 ASN A 44 101.644 -5.565 10.183 1.00 0.00 H new ATOM 0 HD22 ASN A 44 100.042 -5.636 9.443 1.00 0.00 H new ATOM 718 N LEU A 45 99.686 -1.471 5.618 1.00 0.00 N ATOM 719 CA LEU A 45 100.115 -0.654 4.489 1.00 0.00 C ATOM 720 C LEU A 45 99.768 0.815 4.713 1.00 0.00 C ATOM 721 O LEU A 45 100.589 1.701 4.478 1.00 0.00 O ATOM 722 CB LEU A 45 99.467 -1.153 3.195 1.00 0.00 C ATOM 723 CG LEU A 45 100.116 -2.391 2.569 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.583 -2.143 2.249 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.968 -3.582 3.494 1.00 0.00 C ATOM 0 H LEU A 45 98.833 -2.005 5.452 1.00 0.00 H new ATOM 0 HA LEU A 45 101.198 -0.742 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.419 -1.376 3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.487 -0.345 2.464 1.00 0.00 H new ATOM 0 HG LEU A 45 99.603 -2.606 1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.015 -3.040 1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.667 -1.314 1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.119 -1.897 3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.433 -4.456 3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.454 -3.366 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.910 -3.781 3.664 1.00 0.00 H new ATOM 737 N LEU A 46 98.543 1.064 5.165 1.00 0.00 N ATOM 738 CA LEU A 46 98.078 2.424 5.417 1.00 0.00 C ATOM 739 C LEU A 46 98.976 3.139 6.424 1.00 0.00 C ATOM 740 O LEU A 46 99.507 4.214 6.143 1.00 0.00 O ATOM 741 CB LEU A 46 96.635 2.401 5.927 1.00 0.00 C ATOM 742 CG LEU A 46 95.887 3.732 5.826 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.432 4.731 6.836 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.982 4.291 4.413 1.00 0.00 C ATOM 0 H LEU A 46 97.853 0.340 5.365 1.00 0.00 H new ATOM 0 HA LEU A 46 98.119 2.973 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.081 1.648 5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.640 2.084 6.970 1.00 0.00 H new ATOM 0 HG LEU A 46 94.836 3.554 6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.887 5.671 6.748 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.310 4.333 7.843 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.490 4.905 6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.444 5.238 4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 46 97.029 4.453 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.541 3.583 3.711 1.00 0.00 H new ATOM 756 N ALA A 47 99.138 2.540 7.599 1.00 0.00 N ATOM 757 CA ALA A 47 99.966 3.127 8.647 1.00 0.00 C ATOM 758 C ALA A 47 101.404 3.323 8.176 1.00 0.00 C ATOM 759 O ALA A 47 101.972 4.405 8.324 1.00 0.00 O ATOM 760 CB ALA A 47 99.933 2.255 9.892 1.00 0.00 C ATOM 0 H ALA A 47 98.708 1.650 7.850 1.00 0.00 H new ATOM 0 HA ALA A 47 99.557 4.108 8.888 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.555 2.703 10.667 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.907 2.173 10.252 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.313 1.262 9.651 1.00 0.00 H new ATOM 766 N GLU A 48 101.990 2.271 7.613 1.00 0.00 N ATOM 767 CA GLU A 48 103.367 2.330 7.130 1.00 0.00 C ATOM 768 C GLU A 48 103.549 3.470 6.132 1.00 0.00 C ATOM 769 O GLU A 48 104.540 4.201 6.184 1.00 0.00 O ATOM 770 CB GLU A 48 103.757 1.001 6.480 1.00 0.00 C ATOM 771 CG GLU A 48 104.164 -0.069 7.480 1.00 0.00 C ATOM 772 CD GLU A 48 105.645 -0.392 7.421 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.453 0.438 7.887 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.995 -1.476 6.909 1.00 0.00 O ATOM 0 H GLU A 48 101.534 1.368 7.480 1.00 0.00 H new ATOM 0 HA GLU A 48 104.017 2.515 7.985 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.917 0.634 5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.582 1.173 5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.909 0.264 8.486 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.591 -0.976 7.289 1.00 0.00 H new ATOM 781 N ALA A 49 102.586 3.623 5.231 1.00 0.00 N ATOM 782 CA ALA A 49 102.642 4.679 4.230 1.00 0.00 C ATOM 783 C ALA A 49 102.547 6.052 4.885 1.00 0.00 C ATOM 784 O ALA A 49 103.167 7.013 4.431 1.00 0.00 O ATOM 785 CB ALA A 49 101.528 4.500 3.210 1.00 0.00 C ATOM 0 H ALA A 49 101.758 3.030 5.174 1.00 0.00 H new ATOM 0 HA ALA A 49 103.601 4.612 3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.583 5.297 2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.639 3.535 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.563 4.540 3.715 1.00 0.00 H new ATOM 791 N LYS A 50 101.764 6.135 5.956 1.00 0.00 N ATOM 792 CA LYS A 50 101.583 7.390 6.675 1.00 0.00 C ATOM 793 C LYS A 50 102.906 7.876 7.257 1.00 0.00 C ATOM 794 O LYS A 50 103.298 9.026 7.060 1.00 0.00 O ATOM 795 CB LYS A 50 100.551 7.217 7.792 1.00 0.00 C ATOM 796 CG LYS A 50 99.508 8.323 7.833 1.00 0.00 C ATOM 797 CD LYS A 50 98.105 7.780 7.612 1.00 0.00 C ATOM 798 CE LYS A 50 97.145 8.875 7.179 1.00 0.00 C ATOM 799 NZ LYS A 50 96.974 9.915 8.231 1.00 0.00 N ATOM 0 H LYS A 50 101.245 5.348 6.345 1.00 0.00 H new ATOM 0 HA LYS A 50 101.221 8.138 5.970 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.048 6.259 7.665 1.00 0.00 H new ATOM 0 HB3 LYS A 50 101.068 7.181 8.751 1.00 0.00 H new ATOM 0 HG2 LYS A 50 99.554 8.831 8.796 1.00 0.00 H new ATOM 0 HG3 LYS A 50 99.735 9.066 7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.132 6.998 6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.743 7.320 8.531 1.00 0.00 H new ATOM 0 HE2 LYS A 50 97.515 9.341 6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.176 8.435 6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.273 10.616 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 96.645 9.468 9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.884 10.389 8.402 1.00 0.00 H new ATOM 813 N LYS A 51 103.586 6.991 7.977 1.00 0.00 N ATOM 814 CA LYS A 51 104.866 7.322 8.594 1.00 0.00 C ATOM 815 C LYS A 51 105.904 7.694 7.538 1.00 0.00 C ATOM 816 O LYS A 51 106.654 8.663 7.693 1.00 0.00 O ATOM 817 CB LYS A 51 105.372 6.137 9.423 1.00 0.00 C ATOM 818 CG LYS A 51 104.291 5.467 10.260 1.00 0.00 C ATOM 819 CD LYS A 51 103.920 6.303 11.475 1.00 0.00 C ATOM 820 CE LYS A 51 102.478 6.782 11.402 1.00 0.00 C ATOM 821 NZ LYS A 51 102.188 7.833 12.416 1.00 0.00 N ATOM 0 H LYS A 51 103.271 6.036 8.148 1.00 0.00 H new ATOM 0 HA LYS A 51 104.715 8.182 9.246 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.810 5.397 8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 51 106.169 6.481 10.083 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.405 5.304 9.647 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.638 4.486 10.585 1.00 0.00 H new ATOM 0 HD2 LYS A 51 104.064 5.714 12.381 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.587 7.162 11.544 1.00 0.00 H new ATOM 0 HE2 LYS A 51 102.276 7.174 10.405 1.00 0.00 H new ATOM 0 HE3 LYS A 51 101.807 5.937 11.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 101.195 8.132 12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 102.356 7.452 13.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 102.810 8.651 12.256 1.00 0.00 H new ATOM 835 N LEU A 52 105.939 6.915 6.464 1.00 0.00 N ATOM 836 CA LEU A 52 106.883 7.146 5.380 1.00 0.00 C ATOM 837 C LEU A 52 106.713 8.540 4.794 1.00 0.00 C ATOM 838 O LEU A 52 107.668 9.297 4.703 1.00 0.00 O ATOM 839 CB LEU A 52 106.705 6.095 4.283 1.00 0.00 C ATOM 840 CG LEU A 52 107.987 5.721 3.537 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.065 5.283 4.516 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.711 4.625 2.519 1.00 0.00 C ATOM 0 H LEU A 52 105.322 6.115 6.321 1.00 0.00 H new ATOM 0 HA LEU A 52 107.889 7.065 5.791 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.285 5.193 4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.976 6.464 3.561 1.00 0.00 H new ATOM 0 HG LEU A 52 108.345 6.602 3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.970 5.021 3.968 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.283 6.098 5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.717 4.416 5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.634 4.372 1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.329 3.741 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.972 4.975 1.798 1.00 0.00 H new ATOM 854 N ASN A 53 105.494 8.860 4.384 1.00 0.00 N ATOM 855 CA ASN A 53 105.186 10.157 3.782 1.00 0.00 C ATOM 856 C ASN A 53 105.704 11.323 4.635 1.00 0.00 C ATOM 857 O ASN A 53 106.464 12.170 4.147 1.00 0.00 O ATOM 858 CB ASN A 53 103.667 10.261 3.578 1.00 0.00 C ATOM 859 CG ASN A 53 103.166 11.686 3.421 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.288 12.503 4.333 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.594 11.988 2.261 1.00 0.00 N ATOM 0 H ASN A 53 104.692 8.234 4.457 1.00 0.00 H new ATOM 0 HA ASN A 53 105.694 10.225 2.820 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.389 9.688 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.163 9.800 4.428 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.235 12.929 2.099 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.514 11.279 1.532 1.00 0.00 H new ATOM 868 N ASP A 54 105.302 11.377 5.901 1.00 0.00 N ATOM 869 CA ASP A 54 105.744 12.462 6.776 1.00 0.00 C ATOM 870 C ASP A 54 107.266 12.559 6.800 1.00 0.00 C ATOM 871 O ASP A 54 107.827 13.641 6.627 1.00 0.00 O ATOM 872 CB ASP A 54 105.199 12.291 8.195 1.00 0.00 C ATOM 873 CG ASP A 54 105.483 10.923 8.774 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.654 10.652 9.114 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.532 10.127 8.894 1.00 0.00 O ATOM 0 H ASP A 54 104.682 10.696 6.340 1.00 0.00 H new ATOM 0 HA ASP A 54 105.345 13.392 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.637 13.052 8.841 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.122 12.461 8.188 1.00 0.00 H new ATOM 880 N ALA A 55 107.933 11.428 7.007 1.00 0.00 N ATOM 881 CA ALA A 55 109.391 11.411 7.040 1.00 0.00 C ATOM 882 C ALA A 55 109.973 11.765 5.673 1.00 0.00 C ATOM 883 O ALA A 55 111.045 12.363 5.576 1.00 0.00 O ATOM 884 CB ALA A 55 109.892 10.048 7.492 1.00 0.00 C ATOM 0 H ALA A 55 107.492 10.520 7.153 1.00 0.00 H new ATOM 0 HA ALA A 55 109.724 12.163 7.755 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.982 10.049 7.512 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.511 9.833 8.490 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.543 9.284 6.798 1.00 0.00 H new