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 Set 1.1: A 33 GLN : amide:sc= 0.406 K(o=0.86,f=-3.6) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -121:sc= 0.457 (180deg=0) USER MOD Set 2.1: A 24 ASN : amide:sc= -0.238 K(o=-3.5,f=-4.3!) USER MOD Set 2.2: A 27 GLN : amide:sc= -3.22 K(o=-3.5,f=-6.2!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0391 X(o=-0.039,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0913 X(o=-0.091,f=0) USER MOD Single : A 22 ASN : amide:sc= -3.1! C(o=-3.1!,f=-4.9!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 162:sc= -1.29! USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.39 X(o=-0.39,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc=-0.00818 K(o=-0.0082,f=-0.57) USER MOD Single : A 50 LYS NZ :NH3+ -152:sc= -0.0349 (180deg=-1.2) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.761 K(o=-0.76,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.956 1.646 1.967 1.00 0.00 N ATOM 182 CA GLN A 11 89.223 2.175 0.630 1.00 0.00 C ATOM 183 C GLN A 11 90.000 3.485 0.688 1.00 0.00 C ATOM 184 O GLN A 11 90.831 3.763 -0.181 1.00 0.00 O ATOM 185 CB GLN A 11 87.915 2.391 -0.131 1.00 0.00 C ATOM 186 CG GLN A 11 88.108 2.601 -1.623 1.00 0.00 C ATOM 187 CD GLN A 11 88.129 1.297 -2.396 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.083 0.719 -2.692 1.00 0.00 O ATOM 189 NE2 GLN A 11 89.326 0.826 -2.727 1.00 0.00 N ATOM 0 HA GLN A 11 89.832 1.438 0.106 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.267 1.529 0.025 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.400 3.257 0.286 1.00 0.00 H new ATOM 0 HG2 GLN A 11 87.306 3.233 -2.004 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.043 3.135 -1.793 1.00 0.00 H new ATOM 0 HE21 GLN A 11 90.167 1.338 -2.461 1.00 0.00 H new ATOM 0 HE22 GLN A 11 89.404 -0.048 -3.247 1.00 0.00 H new ATOM 198 N ASN A 12 89.734 4.287 1.715 1.00 0.00 N ATOM 199 CA ASN A 12 90.413 5.569 1.869 1.00 0.00 C ATOM 200 C ASN A 12 91.922 5.378 1.806 1.00 0.00 C ATOM 201 O ASN A 12 92.653 6.264 1.362 1.00 0.00 O ATOM 202 CB ASN A 12 90.019 6.225 3.195 1.00 0.00 C ATOM 203 CG ASN A 12 89.310 7.550 2.995 1.00 0.00 C ATOM 204 OD1 ASN A 12 88.084 7.629 3.068 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.081 8.601 2.740 1.00 0.00 N ATOM 0 H ASN A 12 89.058 4.074 2.448 1.00 0.00 H new ATOM 0 HA ASN A 12 90.108 6.223 1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.371 5.550 3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.912 6.381 3.800 1.00 0.00 H new ATOM 0 HD21 ASN A 12 89.660 9.519 2.596 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.094 8.490 2.688 1.00 0.00 H new ATOM 212 N ALA A 13 92.381 4.213 2.244 1.00 0.00 N ATOM 213 CA ALA A 13 93.799 3.899 2.228 1.00 0.00 C ATOM 214 C ALA A 13 94.375 4.055 0.825 1.00 0.00 C ATOM 215 O ALA A 13 95.428 4.664 0.641 1.00 0.00 O ATOM 216 CB ALA A 13 94.030 2.485 2.738 1.00 0.00 C ATOM 0 H ALA A 13 91.789 3.470 2.615 1.00 0.00 H new ATOM 0 HA ALA A 13 94.311 4.600 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.097 2.262 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.658 2.401 3.759 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.501 1.777 2.100 1.00 0.00 H new ATOM 222 N PHE A 14 93.686 3.492 -0.165 1.00 0.00 N ATOM 223 CA PHE A 14 94.143 3.557 -1.550 1.00 0.00 C ATOM 224 C PHE A 14 94.322 4.992 -2.021 1.00 0.00 C ATOM 225 O PHE A 14 95.396 5.384 -2.472 1.00 0.00 O ATOM 226 CB PHE A 14 93.121 2.865 -2.450 1.00 0.00 C ATOM 227 CG PHE A 14 93.491 2.857 -3.908 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.383 1.922 -4.410 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.947 3.791 -4.776 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.722 1.920 -5.752 1.00 0.00 C ATOM 231 CE2 PHE A 14 93.283 3.792 -6.116 1.00 0.00 C ATOM 232 CZ PHE A 14 94.172 2.856 -6.604 1.00 0.00 C ATOM 0 H PHE A 14 92.810 2.986 -0.034 1.00 0.00 H new ATOM 0 HA PHE A 14 95.110 3.058 -1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.994 1.836 -2.113 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.157 3.360 -2.334 1.00 0.00 H new ATOM 0 HD1 PHE A 14 94.818 1.188 -3.748 1.00 0.00 H new ATOM 0 HD2 PHE A 14 92.252 4.527 -4.400 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.417 1.186 -6.132 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.850 4.525 -6.781 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.437 2.856 -7.651 1.00 0.00 H new ATOM 242 N TRP A 15 93.254 5.762 -1.927 1.00 0.00 N ATOM 243 CA TRP A 15 93.273 7.155 -2.364 1.00 0.00 C ATOM 244 C TRP A 15 94.359 7.964 -1.657 1.00 0.00 C ATOM 245 O TRP A 15 94.983 8.833 -2.265 1.00 0.00 O ATOM 246 CB TRP A 15 91.915 7.806 -2.130 1.00 0.00 C ATOM 247 CG TRP A 15 91.023 7.777 -3.330 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.563 6.671 -3.983 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.484 8.908 -4.022 1.00 0.00 C ATOM 250 NE1 TRP A 15 89.765 7.044 -5.037 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.703 8.413 -5.083 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.586 10.291 -3.846 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.027 9.255 -5.964 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.915 11.125 -4.721 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.144 10.604 -5.768 1.00 0.00 C ATOM 0 H TRP A 15 92.358 5.450 -1.552 1.00 0.00 H new ATOM 0 HA TRP A 15 93.498 7.152 -3.431 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.416 7.299 -1.304 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.065 8.841 -1.824 1.00 0.00 H new ATOM 0 HD1 TRP A 15 90.793 5.651 -3.711 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.295 6.407 -5.680 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.178 10.701 -3.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.432 8.857 -6.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.986 12.195 -4.595 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.631 11.281 -6.435 1.00 0.00 H new ATOM 266 N GLU A 16 94.588 7.679 -0.379 1.00 0.00 N ATOM 267 CA GLU A 16 95.615 8.411 0.355 1.00 0.00 C ATOM 268 C GLU A 16 96.991 7.938 -0.095 1.00 0.00 C ATOM 269 O GLU A 16 97.836 8.737 -0.498 1.00 0.00 O ATOM 270 CB GLU A 16 95.450 8.201 1.862 1.00 0.00 C ATOM 271 CG GLU A 16 94.887 9.412 2.587 1.00 0.00 C ATOM 272 CD GLU A 16 93.374 9.393 2.663 1.00 0.00 C ATOM 273 OE1 GLU A 16 92.725 9.850 1.698 1.00 0.00 O ATOM 274 OE2 GLU A 16 92.837 8.919 3.686 1.00 0.00 O ATOM 0 H GLU A 16 94.092 6.967 0.158 1.00 0.00 H new ATOM 0 HA GLU A 16 95.512 9.476 0.146 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.793 7.348 2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.418 7.948 2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.297 9.450 3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.210 10.319 2.077 1.00 0.00 H new ATOM 281 N ILE A 17 97.204 6.630 -0.022 1.00 0.00 N ATOM 282 CA ILE A 17 98.477 6.046 -0.421 1.00 0.00 C ATOM 283 C ILE A 17 98.852 6.486 -1.831 1.00 0.00 C ATOM 284 O ILE A 17 100.005 6.788 -2.102 1.00 0.00 O ATOM 285 CB ILE A 17 98.452 4.504 -0.355 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.063 4.036 1.049 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.809 3.932 -0.746 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.290 2.736 1.060 1.00 0.00 C ATOM 0 H ILE A 17 96.514 5.956 0.309 1.00 0.00 H new ATOM 0 HA ILE A 17 99.225 6.405 0.286 1.00 0.00 H new ATOM 0 HB ILE A 17 97.706 4.141 -1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.967 3.917 1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.463 4.810 1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.774 2.844 -0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 17 100.054 4.239 -1.763 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.571 4.303 -0.061 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.048 2.465 2.088 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.369 2.856 0.490 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.895 1.949 0.610 1.00 0.00 H new ATOM 300 N LEU A 18 97.877 6.488 -2.731 1.00 0.00 N ATOM 301 CA LEU A 18 98.109 6.865 -4.123 1.00 0.00 C ATOM 302 C LEU A 18 98.674 8.274 -4.259 1.00 0.00 C ATOM 303 O LEU A 18 99.626 8.503 -5.001 1.00 0.00 O ATOM 304 CB LEU A 18 96.797 6.776 -4.912 1.00 0.00 C ATOM 305 CG LEU A 18 96.596 5.489 -5.711 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.790 5.211 -6.613 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.353 4.322 -4.776 1.00 0.00 C ATOM 0 H LEU A 18 96.912 6.232 -2.522 1.00 0.00 H new ATOM 0 HA LEU A 18 98.846 6.169 -4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.966 6.884 -4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.748 7.621 -5.599 1.00 0.00 H new ATOM 0 HG LEU A 18 95.719 5.617 -6.346 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.619 4.289 -7.169 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.919 6.038 -7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.689 5.106 -6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.212 3.412 -5.359 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.212 4.200 -4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.461 4.513 -4.180 1.00 0.00 H new ATOM 319 N HIS A 19 98.051 9.223 -3.586 1.00 0.00 N ATOM 320 CA HIS A 19 98.471 10.612 -3.678 1.00 0.00 C ATOM 321 C HIS A 19 99.792 10.876 -2.951 1.00 0.00 C ATOM 322 O HIS A 19 100.724 11.425 -3.538 1.00 0.00 O ATOM 323 CB HIS A 19 97.373 11.524 -3.125 1.00 0.00 C ATOM 324 CG HIS A 19 97.116 12.733 -3.972 1.00 0.00 C ATOM 325 ND1 HIS A 19 95.849 13.207 -4.239 1.00 0.00 N ATOM 326 CD2 HIS A 19 97.970 13.564 -4.617 1.00 0.00 C ATOM 327 CE1 HIS A 19 95.934 14.275 -5.011 1.00 0.00 C ATOM 328 NE2 HIS A 19 97.210 14.514 -5.255 1.00 0.00 N ATOM 0 H HIS A 19 97.254 9.060 -2.971 1.00 0.00 H new ATOM 0 HA HIS A 19 98.639 10.831 -4.732 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.450 10.952 -3.032 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.651 11.846 -2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 19 99.048 13.493 -4.628 1.00 0.00 H new ATOM 0 HE1 HIS A 19 95.101 14.855 -5.380 1.00 0.00 H new ATOM 0 HE2 HIS A 19 97.572 15.279 -5.824 1.00 0.00 H new ATOM 337 N LEU A 20 99.847 10.515 -1.665 1.00 0.00 N ATOM 338 CA LEU A 20 101.035 10.742 -0.822 1.00 0.00 C ATOM 339 C LEU A 20 101.890 11.907 -1.343 1.00 0.00 C ATOM 340 O LEU A 20 103.107 11.767 -1.575 1.00 0.00 O ATOM 341 CB LEU A 20 101.875 9.473 -0.667 1.00 0.00 C ATOM 342 CG LEU A 20 101.227 8.376 0.186 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.198 7.230 0.429 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.740 8.949 1.511 1.00 0.00 C ATOM 0 H LEU A 20 99.076 10.059 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 20 100.669 11.017 0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 20 102.084 9.069 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.834 9.740 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 20 100.370 7.984 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.714 6.465 1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.498 6.799 -0.526 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.079 7.604 0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.283 8.157 2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.584 9.370 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.004 9.731 1.321 1.00 0.00 H new ATOM 356 N PRO A 21 101.245 13.084 -1.527 1.00 0.00 N ATOM 357 CA PRO A 21 101.898 14.293 -2.023 1.00 0.00 C ATOM 358 C PRO A 21 103.292 14.485 -1.462 1.00 0.00 C ATOM 359 O PRO A 21 103.461 15.137 -0.435 1.00 0.00 O ATOM 360 CB PRO A 21 100.975 15.406 -1.540 1.00 0.00 C ATOM 361 CG PRO A 21 99.619 14.793 -1.534 1.00 0.00 C ATOM 362 CD PRO A 21 99.811 13.325 -1.251 1.00 0.00 C ATOM 0 HA PRO A 21 102.037 14.262 -3.104 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.258 15.752 -0.546 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.016 16.271 -2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.988 15.255 -0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.123 14.941 -2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.558 13.082 -0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.175 12.711 -1.888 1.00 0.00 H new ATOM 370 N ASN A 22 104.275 13.913 -2.160 1.00 0.00 N ATOM 371 CA ASN A 22 105.689 13.993 -1.789 1.00 0.00 C ATOM 372 C ASN A 22 106.308 12.611 -1.855 1.00 0.00 C ATOM 373 O ASN A 22 107.234 12.375 -2.631 1.00 0.00 O ATOM 374 CB ASN A 22 105.911 14.587 -0.388 1.00 0.00 C ATOM 375 CG ASN A 22 105.763 16.097 -0.363 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.818 16.757 -1.401 1.00 0.00 O ATOM 377 ND2 ASN A 22 105.579 16.649 0.832 1.00 0.00 N ATOM 0 H ASN A 22 104.109 13.374 -3.010 1.00 0.00 H new ATOM 0 HA ASN A 22 106.168 14.665 -2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.198 14.144 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.907 14.318 -0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 22 105.477 17.660 0.916 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.540 16.061 1.665 1.00 0.00 H new ATOM 384 N LEU A 23 105.816 11.711 -1.003 1.00 0.00 N ATOM 385 CA LEU A 23 106.345 10.350 -0.925 1.00 0.00 C ATOM 386 C LEU A 23 106.763 9.820 -2.288 1.00 0.00 C ATOM 387 O LEU A 23 106.234 10.237 -3.319 1.00 0.00 O ATOM 388 CB LEU A 23 105.315 9.405 -0.306 1.00 0.00 C ATOM 389 CG LEU A 23 105.840 7.997 -0.006 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.438 7.547 1.386 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.346 7.011 -1.050 1.00 0.00 C ATOM 0 H LEU A 23 105.050 11.901 -0.356 1.00 0.00 H new ATOM 0 HA LEU A 23 107.231 10.392 -0.291 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.947 9.846 0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.463 9.325 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 23 106.929 8.029 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.825 6.545 1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.849 8.236 2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.351 7.537 1.465 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.729 6.016 -0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 23 104.256 6.991 -1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.698 7.317 -2.035 1.00 0.00 H new ATOM 403 N ASN A 24 107.691 8.873 -2.280 1.00 0.00 N ATOM 404 CA ASN A 24 108.146 8.263 -3.517 1.00 0.00 C ATOM 405 C ASN A 24 106.983 7.510 -4.141 1.00 0.00 C ATOM 406 O ASN A 24 106.527 6.507 -3.596 1.00 0.00 O ATOM 407 CB ASN A 24 109.321 7.315 -3.258 1.00 0.00 C ATOM 408 CG ASN A 24 110.390 7.408 -4.329 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.663 8.485 -4.859 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.001 6.275 -4.654 1.00 0.00 N ATOM 0 H ASN A 24 108.139 8.514 -1.437 1.00 0.00 H new ATOM 0 HA ASN A 24 108.494 9.039 -4.199 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.762 7.545 -2.288 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.952 6.291 -3.205 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.729 6.275 -5.369 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.743 5.405 -4.189 1.00 0.00 H new ATOM 417 N GLU A 25 106.489 7.992 -5.274 1.00 0.00 N ATOM 418 CA GLU A 25 105.364 7.351 -5.937 1.00 0.00 C ATOM 419 C GLU A 25 105.657 5.870 -6.196 1.00 0.00 C ATOM 420 O GLU A 25 104.742 5.050 -6.268 1.00 0.00 O ATOM 421 CB GLU A 25 105.034 8.109 -7.225 1.00 0.00 C ATOM 422 CG GLU A 25 104.089 7.369 -8.162 1.00 0.00 C ATOM 423 CD GLU A 25 103.594 8.248 -9.294 1.00 0.00 C ATOM 424 OE1 GLU A 25 104.366 9.116 -9.750 1.00 0.00 O ATOM 425 OE2 GLU A 25 102.434 8.069 -9.722 1.00 0.00 O ATOM 0 H GLU A 25 106.848 8.820 -5.750 1.00 0.00 H new ATOM 0 HA GLU A 25 104.489 7.387 -5.289 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.590 9.070 -6.964 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.962 8.321 -7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.599 6.500 -8.577 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.236 6.997 -7.594 1.00 0.00 H new ATOM 432 N GLU A 26 106.942 5.531 -6.277 1.00 0.00 N ATOM 433 CA GLU A 26 107.368 4.145 -6.460 1.00 0.00 C ATOM 434 C GLU A 26 107.122 3.372 -5.165 1.00 0.00 C ATOM 435 O GLU A 26 106.817 2.173 -5.170 1.00 0.00 O ATOM 436 CB GLU A 26 108.849 4.079 -6.839 1.00 0.00 C ATOM 437 CG GLU A 26 109.334 2.671 -7.147 1.00 0.00 C ATOM 438 CD GLU A 26 110.846 2.561 -7.145 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.432 2.455 -6.047 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.444 2.580 -8.242 1.00 0.00 O ATOM 0 H GLU A 26 107.709 6.200 -6.218 1.00 0.00 H new ATOM 0 HA GLU A 26 106.792 3.699 -7.270 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.022 4.713 -7.709 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.443 4.489 -6.023 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.922 1.980 -6.411 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.953 2.364 -8.121 1.00 0.00 H new ATOM 447 N GLN A 27 107.178 4.112 -4.059 1.00 0.00 N ATOM 448 CA GLN A 27 106.891 3.557 -2.751 1.00 0.00 C ATOM 449 C GLN A 27 105.386 3.374 -2.644 1.00 0.00 C ATOM 450 O GLN A 27 104.899 2.368 -2.128 1.00 0.00 O ATOM 451 CB GLN A 27 107.413 4.464 -1.632 1.00 0.00 C ATOM 452 CG GLN A 27 108.590 3.873 -0.874 1.00 0.00 C ATOM 453 CD GLN A 27 109.600 4.924 -0.454 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.624 5.352 0.700 1.00 0.00 O ATOM 455 NE2 GLN A 27 110.440 5.345 -1.391 1.00 0.00 N ATOM 0 H GLN A 27 107.422 5.102 -4.050 1.00 0.00 H new ATOM 0 HA GLN A 27 107.397 2.599 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.710 5.422 -2.060 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.603 4.666 -0.931 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.223 3.353 0.011 1.00 0.00 H new ATOM 0 HG3 GLN A 27 109.084 3.129 -1.499 1.00 0.00 H new ATOM 0 HE21 GLN A 27 110.384 4.963 -2.335 1.00 0.00 H new ATOM 0 HE22 GLN A 27 111.141 6.051 -1.167 1.00 0.00 H new ATOM 464 N ARG A 28 104.654 4.355 -3.180 1.00 0.00 N ATOM 465 CA ARG A 28 103.200 4.304 -3.192 1.00 0.00 C ATOM 466 C ARG A 28 102.756 3.028 -3.888 1.00 0.00 C ATOM 467 O ARG A 28 102.065 2.201 -3.299 1.00 0.00 O ATOM 468 CB ARG A 28 102.612 5.523 -3.916 1.00 0.00 C ATOM 469 CG ARG A 28 102.883 6.846 -3.216 1.00 0.00 C ATOM 470 CD ARG A 28 101.849 7.905 -3.580 1.00 0.00 C ATOM 471 NE ARG A 28 102.471 9.151 -4.027 1.00 0.00 N ATOM 472 CZ ARG A 28 102.650 9.480 -5.305 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.257 8.663 -6.274 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.227 10.633 -5.615 1.00 0.00 N ATOM 0 H ARG A 28 105.050 5.191 -3.610 1.00 0.00 H new ATOM 0 HA ARG A 28 102.838 4.316 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.022 5.567 -4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.535 5.390 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.881 6.693 -2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.877 7.202 -3.485 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.200 7.522 -4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.217 8.106 -2.715 1.00 0.00 H new ATOM 0 HE ARG A 28 102.788 9.809 -3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.813 7.774 -6.043 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.398 8.924 -7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.533 11.265 -4.875 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.365 10.887 -6.593 1.00 0.00 H new ATOM 488 N ASN A 29 103.193 2.867 -5.141 1.00 0.00 N ATOM 489 CA ASN A 29 102.869 1.681 -5.928 1.00 0.00 C ATOM 490 C ASN A 29 103.160 0.426 -5.122 1.00 0.00 C ATOM 491 O ASN A 29 102.309 -0.455 -5.007 1.00 0.00 O ATOM 492 CB ASN A 29 103.676 1.667 -7.227 1.00 0.00 C ATOM 493 CG ASN A 29 102.902 1.064 -8.382 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.242 1.774 -9.141 1.00 0.00 O ATOM 495 ND2 ASN A 29 102.979 -0.255 -8.522 1.00 0.00 N ATOM 0 H ASN A 29 103.774 3.548 -5.630 1.00 0.00 H new ATOM 0 HA ASN A 29 101.808 1.706 -6.176 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.968 2.686 -7.481 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.595 1.101 -7.074 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.479 -0.717 -9.282 1.00 0.00 H new ATOM 0 HD22 ASN A 29 103.538 -0.805 -7.870 1.00 0.00 H new ATOM 502 N GLY A 30 104.354 0.356 -4.539 1.00 0.00 N ATOM 503 CA GLY A 30 104.691 -0.795 -3.725 1.00 0.00 C ATOM 504 C GLY A 30 103.680 -0.987 -2.608 1.00 0.00 C ATOM 505 O GLY A 30 103.326 -2.114 -2.255 1.00 0.00 O ATOM 0 H GLY A 30 105.083 1.065 -4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.724 -1.689 -4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.687 -0.666 -3.301 1.00 0.00 H new ATOM 509 N PHE A 31 103.205 0.133 -2.067 1.00 0.00 N ATOM 510 CA PHE A 31 102.219 0.122 -0.992 1.00 0.00 C ATOM 511 C PHE A 31 100.852 -0.316 -1.505 1.00 0.00 C ATOM 512 O PHE A 31 100.205 -1.182 -0.916 1.00 0.00 O ATOM 513 CB PHE A 31 102.121 1.512 -0.358 1.00 0.00 C ATOM 514 CG PHE A 31 102.956 1.654 0.880 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.732 0.833 1.969 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.971 2.597 0.952 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.499 0.943 3.110 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.742 2.715 2.092 1.00 0.00 C ATOM 519 CZ PHE A 31 104.507 1.887 3.173 1.00 0.00 C ATOM 0 H PHE A 31 103.491 1.067 -2.360 1.00 0.00 H new ATOM 0 HA PHE A 31 102.544 -0.596 -0.239 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.433 2.260 -1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 31 101.080 1.720 -0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.945 0.095 1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 31 104.160 3.245 0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.313 0.293 3.952 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.528 3.454 2.138 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.109 1.977 4.065 1.00 0.00 H new ATOM 529 N ILE A 32 100.421 0.280 -2.613 1.00 0.00 N ATOM 530 CA ILE A 32 99.129 -0.062 -3.213 1.00 0.00 C ATOM 531 C ILE A 32 99.091 -1.531 -3.580 1.00 0.00 C ATOM 532 O ILE A 32 98.144 -2.236 -3.266 1.00 0.00 O ATOM 533 CB ILE A 32 98.810 0.729 -4.506 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.892 1.755 -4.843 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.443 1.382 -4.404 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.694 3.118 -4.208 1.00 0.00 C ATOM 0 H ILE A 32 100.943 0.999 -3.114 1.00 0.00 H new ATOM 0 HA ILE A 32 98.389 0.195 -2.455 1.00 0.00 H new ATOM 0 HB ILE A 32 98.794 0.015 -5.330 1.00 0.00 H new ATOM 0 HG12 ILE A 32 100.858 1.360 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 32 99.934 1.876 -5.925 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.234 1.934 -5.320 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.683 0.614 -4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 32 97.430 2.068 -3.557 1.00 0.00 H new ATOM 0 HD11 ILE A 32 100.509 3.779 -4.503 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.746 3.540 -4.541 1.00 0.00 H new ATOM 0 HD13 ILE A 32 99.685 3.016 -3.123 1.00 0.00 H new ATOM 548 N GLN A 33 100.138 -1.970 -4.255 1.00 0.00 N ATOM 549 CA GLN A 33 100.242 -3.361 -4.685 1.00 0.00 C ATOM 550 C GLN A 33 100.149 -4.316 -3.495 1.00 0.00 C ATOM 551 O GLN A 33 99.371 -5.275 -3.511 1.00 0.00 O ATOM 552 CB GLN A 33 101.558 -3.589 -5.431 1.00 0.00 C ATOM 553 CG GLN A 33 101.680 -2.775 -6.708 1.00 0.00 C ATOM 554 CD GLN A 33 100.882 -3.366 -7.853 1.00 0.00 C ATOM 555 OE1 GLN A 33 99.661 -3.219 -7.915 1.00 0.00 O ATOM 556 NE2 GLN A 33 101.569 -4.041 -8.767 1.00 0.00 N ATOM 0 H GLN A 33 100.931 -1.386 -4.520 1.00 0.00 H new ATOM 0 HA GLN A 33 99.408 -3.566 -5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.389 -3.340 -4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.650 -4.648 -5.674 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.339 -1.757 -6.520 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.729 -2.712 -6.996 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.580 -4.138 -8.676 1.00 0.00 H new ATOM 0 HE22 GLN A 33 101.085 -4.462 -9.560 1.00 0.00 H new ATOM 565 N SER A 34 100.941 -4.047 -2.460 1.00 0.00 N ATOM 566 CA SER A 34 100.943 -4.888 -1.266 1.00 0.00 C ATOM 567 C SER A 34 99.586 -4.862 -0.564 1.00 0.00 C ATOM 568 O SER A 34 99.085 -5.898 -0.126 1.00 0.00 O ATOM 569 CB SER A 34 102.042 -4.436 -0.300 1.00 0.00 C ATOM 570 OG SER A 34 101.972 -5.154 0.920 1.00 0.00 O ATOM 0 H SER A 34 101.586 -3.258 -2.424 1.00 0.00 H new ATOM 0 HA SER A 34 101.141 -5.913 -1.581 1.00 0.00 H new ATOM 0 HB2 SER A 34 103.019 -4.586 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.943 -3.368 -0.104 1.00 0.00 H new ATOM 0 HG SER A 34 102.824 -5.071 1.398 1.00 0.00 H new ATOM 576 N LEU A 35 98.978 -3.682 -0.497 1.00 0.00 N ATOM 577 CA LEU A 35 97.657 -3.530 0.107 1.00 0.00 C ATOM 578 C LEU A 35 96.575 -4.042 -0.841 1.00 0.00 C ATOM 579 O LEU A 35 95.541 -4.549 -0.417 1.00 0.00 O ATOM 580 CB LEU A 35 97.388 -2.061 0.456 1.00 0.00 C ATOM 581 CG LEU A 35 95.910 -1.697 0.637 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.247 -2.644 1.629 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.765 -0.246 1.085 1.00 0.00 C ATOM 0 H LEU A 35 99.379 -2.815 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 35 97.634 -4.119 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.921 -1.818 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.807 -1.434 -0.331 1.00 0.00 H new ATOM 0 HG LEU A 35 95.406 -1.804 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.198 -2.372 1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.317 -3.667 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.750 -2.572 2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.709 -0.007 1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.282 -0.105 2.034 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.201 0.412 0.333 1.00 0.00 H new ATOM 595 N LYS A 36 96.827 -3.873 -2.132 1.00 0.00 N ATOM 596 CA LYS A 36 95.897 -4.273 -3.179 1.00 0.00 C ATOM 597 C LYS A 36 95.870 -5.777 -3.399 1.00 0.00 C ATOM 598 O LYS A 36 94.889 -6.304 -3.922 1.00 0.00 O ATOM 599 CB LYS A 36 96.238 -3.567 -4.494 1.00 0.00 C ATOM 600 CG LYS A 36 95.260 -3.868 -5.620 1.00 0.00 C ATOM 601 CD LYS A 36 95.870 -4.799 -6.656 1.00 0.00 C ATOM 602 CE LYS A 36 96.553 -4.022 -7.769 1.00 0.00 C ATOM 603 NZ LYS A 36 97.363 -4.909 -8.647 1.00 0.00 N ATOM 0 H LYS A 36 97.687 -3.452 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 36 94.904 -3.974 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.262 -2.491 -4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 36 97.240 -3.862 -4.806 1.00 0.00 H new ATOM 0 HG2 LYS A 36 94.358 -4.321 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.958 -2.937 -6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 36 96.593 -5.458 -6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 36 95.092 -5.434 -7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 36 95.801 -3.507 -8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 36 97.195 -3.255 -7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 98.355 -4.596 -8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 97.305 -5.888 -8.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 96.996 -4.864 -9.619 1.00 0.00 H new ATOM 617 N ASP A 37 96.912 -6.488 -2.971 1.00 0.00 N ATOM 618 CA ASP A 37 96.935 -7.938 -3.106 1.00 0.00 C ATOM 619 C ASP A 37 96.313 -8.609 -1.876 1.00 0.00 C ATOM 620 O ASP A 37 96.081 -9.818 -1.869 1.00 0.00 O ATOM 621 CB ASP A 37 98.370 -8.428 -3.305 1.00 0.00 C ATOM 622 CG ASP A 37 98.672 -8.751 -4.755 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.358 -9.879 -5.190 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.219 -7.875 -5.457 1.00 0.00 O ATOM 0 H ASP A 37 97.741 -6.087 -2.533 1.00 0.00 H new ATOM 0 HA ASP A 37 96.344 -8.210 -3.981 1.00 0.00 H new ATOM 0 HB2 ASP A 37 99.064 -7.665 -2.953 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.536 -9.316 -2.695 1.00 0.00 H new ATOM 629 N ASP A 38 96.064 -7.816 -0.830 1.00 0.00 N ATOM 630 CA ASP A 38 95.493 -8.332 0.413 1.00 0.00 C ATOM 631 C ASP A 38 94.775 -7.227 1.190 1.00 0.00 C ATOM 632 O ASP A 38 95.308 -6.130 1.351 1.00 0.00 O ATOM 633 CB ASP A 38 96.597 -8.926 1.287 1.00 0.00 C ATOM 634 CG ASP A 38 96.134 -10.144 2.063 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.193 -11.260 1.505 1.00 0.00 O ATOM 636 OD2 ASP A 38 95.715 -9.982 3.228 1.00 0.00 O ATOM 0 H ASP A 38 96.250 -6.813 -0.821 1.00 0.00 H new ATOM 0 HA ASP A 38 94.769 -9.105 0.155 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.445 -9.200 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 38 96.950 -8.167 1.985 1.00 0.00 H new ATOM 641 N PRO A 39 93.554 -7.497 1.684 1.00 0.00 N ATOM 642 CA PRO A 39 92.780 -6.515 2.437 1.00 0.00 C ATOM 643 C PRO A 39 93.118 -6.494 3.927 1.00 0.00 C ATOM 644 O PRO A 39 93.059 -5.446 4.570 1.00 0.00 O ATOM 645 CB PRO A 39 91.349 -6.989 2.220 1.00 0.00 C ATOM 646 CG PRO A 39 91.457 -8.475 2.113 1.00 0.00 C ATOM 647 CD PRO A 39 92.826 -8.773 1.545 1.00 0.00 C ATOM 0 HA PRO A 39 92.978 -5.496 2.104 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.705 -6.697 3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 39 90.921 -6.556 1.316 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.333 -8.943 3.090 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.675 -8.874 1.467 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.319 -9.576 2.093 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.766 -9.087 0.503 1.00 0.00 H new ATOM 655 N SER A 40 93.474 -7.652 4.472 1.00 0.00 N ATOM 656 CA SER A 40 93.817 -7.755 5.888 1.00 0.00 C ATOM 657 C SER A 40 95.104 -6.994 6.215 1.00 0.00 C ATOM 658 O SER A 40 95.472 -6.857 7.381 1.00 0.00 O ATOM 659 CB SER A 40 93.968 -9.223 6.288 1.00 0.00 C ATOM 660 OG SER A 40 92.798 -9.959 5.974 1.00 0.00 O ATOM 0 H SER A 40 93.533 -8.531 3.958 1.00 0.00 H new ATOM 0 HA SER A 40 93.005 -7.303 6.457 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.824 -9.658 5.772 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.170 -9.293 7.357 1.00 0.00 H new ATOM 0 HG SER A 40 92.920 -10.895 6.238 1.00 0.00 H new ATOM 666 N GLN A 41 95.789 -6.510 5.182 1.00 0.00 N ATOM 667 CA GLN A 41 97.038 -5.777 5.362 1.00 0.00 C ATOM 668 C GLN A 41 96.820 -4.261 5.346 1.00 0.00 C ATOM 669 O GLN A 41 97.721 -3.496 5.698 1.00 0.00 O ATOM 670 CB GLN A 41 98.018 -6.161 4.256 1.00 0.00 C ATOM 671 CG GLN A 41 98.425 -7.625 4.287 1.00 0.00 C ATOM 672 CD GLN A 41 99.496 -7.908 5.323 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.675 -8.043 4.993 1.00 0.00 O ATOM 674 NE2 GLN A 41 99.090 -8.001 6.583 1.00 0.00 N ATOM 0 H GLN A 41 95.499 -6.613 4.210 1.00 0.00 H new ATOM 0 HA GLN A 41 97.443 -6.045 6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.567 -5.938 3.289 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.911 -5.542 4.342 1.00 0.00 H new ATOM 0 HG2 GLN A 41 97.549 -8.238 4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.790 -7.918 3.303 1.00 0.00 H new ATOM 0 HE21 GLN A 41 98.103 -7.882 6.811 1.00 0.00 H new ATOM 0 HE22 GLN A 41 99.765 -8.191 7.324 1.00 0.00 H new ATOM 683 N SER A 42 95.626 -3.835 4.935 1.00 0.00 N ATOM 684 CA SER A 42 95.285 -2.409 4.861 1.00 0.00 C ATOM 685 C SER A 42 95.835 -1.607 6.040 1.00 0.00 C ATOM 686 O SER A 42 96.181 -0.436 5.890 1.00 0.00 O ATOM 687 CB SER A 42 93.769 -2.231 4.787 1.00 0.00 C ATOM 688 OG SER A 42 93.389 -0.906 5.120 1.00 0.00 O ATOM 0 H SER A 42 94.873 -4.459 4.646 1.00 0.00 H new ATOM 0 HA SER A 42 95.753 -2.023 3.956 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.421 -2.470 3.782 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.285 -2.932 5.467 1.00 0.00 H new ATOM 0 HG SER A 42 92.414 -0.821 5.063 1.00 0.00 H new ATOM 694 N ALA A 43 95.908 -2.226 7.210 1.00 0.00 N ATOM 695 CA ALA A 43 96.410 -1.539 8.395 1.00 0.00 C ATOM 696 C ALA A 43 97.927 -1.386 8.349 1.00 0.00 C ATOM 697 O ALA A 43 98.464 -0.312 8.623 1.00 0.00 O ATOM 698 CB ALA A 43 95.992 -2.284 9.653 1.00 0.00 C ATOM 0 H ALA A 43 95.629 -3.195 7.365 1.00 0.00 H new ATOM 0 HA ALA A 43 95.974 -0.540 8.413 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.373 -1.760 10.530 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.904 -2.331 9.703 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.398 -3.295 9.629 1.00 0.00 H new ATOM 704 N ASN A 44 98.611 -2.471 8.011 1.00 0.00 N ATOM 705 CA ASN A 44 100.067 -2.466 7.944 1.00 0.00 C ATOM 706 C ASN A 44 100.567 -1.638 6.765 1.00 0.00 C ATOM 707 O ASN A 44 101.616 -1.001 6.844 1.00 0.00 O ATOM 708 CB ASN A 44 100.597 -3.897 7.839 1.00 0.00 C ATOM 709 CG ASN A 44 100.037 -4.800 8.920 1.00 0.00 C ATOM 710 OD1 ASN A 44 98.940 -5.343 8.786 1.00 0.00 O ATOM 711 ND2 ASN A 44 100.789 -4.966 10.003 1.00 0.00 N ATOM 0 H ASN A 44 98.181 -3.366 7.779 1.00 0.00 H new ATOM 0 HA ASN A 44 100.441 -2.010 8.861 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.343 -4.305 6.861 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.685 -3.885 7.907 1.00 0.00 H new ATOM 0 HD21 ASN A 44 100.463 -5.562 10.764 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.692 -4.497 10.073 1.00 0.00 H new ATOM 718 N LEU A 45 99.805 -1.641 5.681 1.00 0.00 N ATOM 719 CA LEU A 45 100.167 -0.876 4.494 1.00 0.00 C ATOM 720 C LEU A 45 99.828 0.603 4.655 1.00 0.00 C ATOM 721 O LEU A 45 100.680 1.471 4.462 1.00 0.00 O ATOM 722 CB LEU A 45 99.479 -1.454 3.260 1.00 0.00 C ATOM 723 CG LEU A 45 100.171 -2.682 2.670 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.504 -2.297 2.052 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.378 -3.737 3.742 1.00 0.00 C ATOM 0 H LEU A 45 98.933 -2.164 5.598 1.00 0.00 H new ATOM 0 HA LEU A 45 101.246 -0.953 4.364 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.454 -1.719 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.423 -0.680 2.494 1.00 0.00 H new ATOM 0 HG LEU A 45 99.532 -3.095 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.982 -3.184 1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.340 -1.568 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.147 -1.862 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.872 -4.606 3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.999 -3.328 4.540 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.412 -4.035 4.150 1.00 0.00 H new ATOM 737 N LEU A 46 98.572 0.882 4.994 1.00 0.00 N ATOM 738 CA LEU A 46 98.107 2.255 5.164 1.00 0.00 C ATOM 739 C LEU A 46 98.916 2.993 6.228 1.00 0.00 C ATOM 740 O LEU A 46 99.348 4.125 6.011 1.00 0.00 O ATOM 741 CB LEU A 46 96.619 2.273 5.530 1.00 0.00 C ATOM 742 CG LEU A 46 95.899 3.599 5.270 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.422 3.478 5.612 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.539 4.723 6.070 1.00 0.00 C ATOM 0 H LEU A 46 97.857 0.173 5.157 1.00 0.00 H new ATOM 0 HA LEU A 46 98.249 2.771 4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.114 1.487 4.968 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.518 2.024 6.586 1.00 0.00 H new ATOM 0 HG LEU A 46 95.991 3.837 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.925 4.429 5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 46 93.968 2.702 4.996 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.312 3.216 6.664 1.00 0.00 H new ATOM 0 HD21 LEU A 46 96.013 5.657 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.479 4.492 7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.584 4.827 5.779 1.00 0.00 H new ATOM 756 N ALA A 47 99.116 2.356 7.378 1.00 0.00 N ATOM 757 CA ALA A 47 99.871 2.972 8.465 1.00 0.00 C ATOM 758 C ALA A 47 101.314 3.234 8.049 1.00 0.00 C ATOM 759 O ALA A 47 101.829 4.339 8.219 1.00 0.00 O ATOM 760 CB ALA A 47 99.832 2.090 9.705 1.00 0.00 C ATOM 0 H ALA A 47 98.768 1.419 7.581 1.00 0.00 H new ATOM 0 HA ALA A 47 99.405 3.929 8.699 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.400 2.563 10.506 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.798 1.955 10.023 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.270 1.119 9.475 1.00 0.00 H new ATOM 766 N GLU A 48 101.959 2.209 7.505 1.00 0.00 N ATOM 767 CA GLU A 48 103.345 2.322 7.065 1.00 0.00 C ATOM 768 C GLU A 48 103.494 3.373 5.969 1.00 0.00 C ATOM 769 O GLU A 48 104.464 4.126 5.950 1.00 0.00 O ATOM 770 CB GLU A 48 103.849 0.971 6.554 1.00 0.00 C ATOM 771 CG GLU A 48 104.316 0.034 7.657 1.00 0.00 C ATOM 772 CD GLU A 48 105.734 -0.460 7.440 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.676 0.226 7.889 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.901 -1.531 6.820 1.00 0.00 O ATOM 0 H GLU A 48 101.544 1.289 7.358 1.00 0.00 H new ATOM 0 HA GLU A 48 103.942 2.632 7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.052 0.486 5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.673 1.140 5.860 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.257 0.549 8.616 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.642 -0.821 7.713 1.00 0.00 H new ATOM 781 N ALA A 49 102.527 3.416 5.058 1.00 0.00 N ATOM 782 CA ALA A 49 102.557 4.373 3.957 1.00 0.00 C ATOM 783 C ALA A 49 102.322 5.797 4.448 1.00 0.00 C ATOM 784 O ALA A 49 103.037 6.722 4.064 1.00 0.00 O ATOM 785 CB ALA A 49 101.524 3.997 2.904 1.00 0.00 C ATOM 0 H ALA A 49 101.714 2.800 5.060 1.00 0.00 H new ATOM 0 HA ALA A 49 103.550 4.337 3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.557 4.719 2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.744 3.002 2.517 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.530 4.000 3.352 1.00 0.00 H new ATOM 791 N LYS A 50 101.316 5.965 5.296 1.00 0.00 N ATOM 792 CA LYS A 50 100.984 7.276 5.840 1.00 0.00 C ATOM 793 C LYS A 50 102.166 7.874 6.595 1.00 0.00 C ATOM 794 O LYS A 50 102.528 9.031 6.382 1.00 0.00 O ATOM 795 CB LYS A 50 99.773 7.174 6.770 1.00 0.00 C ATOM 796 CG LYS A 50 98.890 8.412 6.752 1.00 0.00 C ATOM 797 CD LYS A 50 97.521 8.115 6.158 1.00 0.00 C ATOM 798 CE LYS A 50 96.458 8.004 7.239 1.00 0.00 C ATOM 799 NZ LYS A 50 96.884 7.108 8.349 1.00 0.00 N ATOM 0 H LYS A 50 100.715 5.209 5.623 1.00 0.00 H new ATOM 0 HA LYS A 50 100.742 7.933 5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.177 6.308 6.484 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.120 7.000 7.788 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.772 8.790 7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 50 99.376 9.198 6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.248 8.904 5.457 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.563 7.185 5.591 1.00 0.00 H new ATOM 0 HE2 LYS A 50 96.240 8.995 7.636 1.00 0.00 H new ATOM 0 HE3 LYS A 50 95.534 7.626 6.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.045 6.681 8.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.497 6.357 7.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.408 7.659 9.059 1.00 0.00 H new ATOM 813 N LYS A 51 102.760 7.084 7.481 1.00 0.00 N ATOM 814 CA LYS A 51 103.895 7.545 8.270 1.00 0.00 C ATOM 815 C LYS A 51 105.112 7.814 7.389 1.00 0.00 C ATOM 816 O LYS A 51 105.856 8.770 7.617 1.00 0.00 O ATOM 817 CB LYS A 51 104.242 6.520 9.356 1.00 0.00 C ATOM 818 CG LYS A 51 104.837 5.225 8.822 1.00 0.00 C ATOM 819 CD LYS A 51 105.534 4.440 9.923 1.00 0.00 C ATOM 820 CE LYS A 51 104.554 3.575 10.701 1.00 0.00 C ATOM 821 NZ LYS A 51 105.172 2.999 11.928 1.00 0.00 N ATOM 0 H LYS A 51 102.475 6.123 7.671 1.00 0.00 H new ATOM 0 HA LYS A 51 103.611 8.483 8.746 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.948 6.971 10.054 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.340 6.287 9.922 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.049 4.615 8.381 1.00 0.00 H new ATOM 0 HG3 LYS A 51 105.548 5.450 8.027 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.309 3.810 9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 51 106.031 5.131 10.604 1.00 0.00 H new ATOM 0 HE2 LYS A 51 103.685 4.171 10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.196 2.768 10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 104.471 2.417 12.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 105.986 2.409 11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.491 3.769 12.550 1.00 0.00 H new ATOM 835 N LEU A 52 105.315 6.966 6.384 1.00 0.00 N ATOM 836 CA LEU A 52 106.449 7.121 5.483 1.00 0.00 C ATOM 837 C LEU A 52 106.364 8.430 4.708 1.00 0.00 C ATOM 838 O LEU A 52 107.337 9.166 4.626 1.00 0.00 O ATOM 839 CB LEU A 52 106.534 5.943 4.510 1.00 0.00 C ATOM 840 CG LEU A 52 107.918 5.304 4.396 1.00 0.00 C ATOM 841 CD1 LEU A 52 107.797 3.808 4.149 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.719 5.968 3.287 1.00 0.00 C ATOM 0 H LEU A 52 104.712 6.170 6.175 1.00 0.00 H new ATOM 0 HA LEU A 52 107.352 7.141 6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 52 105.822 5.180 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.224 6.283 3.522 1.00 0.00 H new ATOM 0 HG LEU A 52 108.446 5.453 5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 52 108.792 3.370 4.071 1.00 0.00 H new ATOM 0 HD12 LEU A 52 107.261 3.345 4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.251 3.635 3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.702 5.502 3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.195 5.850 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.835 7.029 3.508 1.00 0.00 H new ATOM 854 N ASN A 53 105.207 8.702 4.118 1.00 0.00 N ATOM 855 CA ASN A 53 105.018 9.914 3.320 1.00 0.00 C ATOM 856 C ASN A 53 105.474 11.170 4.065 1.00 0.00 C ATOM 857 O ASN A 53 106.204 11.993 3.514 1.00 0.00 O ATOM 858 CB ASN A 53 103.545 10.052 2.917 1.00 0.00 C ATOM 859 CG ASN A 53 103.266 11.332 2.152 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.075 11.769 1.334 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.116 11.942 2.417 1.00 0.00 N ATOM 0 H ASN A 53 104.384 8.102 4.175 1.00 0.00 H new ATOM 0 HA ASN A 53 105.637 9.818 2.428 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.258 9.197 2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 53 102.923 10.025 3.812 1.00 0.00 H new ATOM 0 HD21 ASN A 53 101.875 12.808 1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.474 11.545 3.103 1.00 0.00 H new ATOM 868 N ASP A 54 105.032 11.325 5.306 1.00 0.00 N ATOM 869 CA ASP A 54 105.394 12.499 6.095 1.00 0.00 C ATOM 870 C ASP A 54 106.880 12.510 6.457 1.00 0.00 C ATOM 871 O ASP A 54 107.572 13.505 6.236 1.00 0.00 O ATOM 872 CB ASP A 54 104.551 12.572 7.369 1.00 0.00 C ATOM 873 CG ASP A 54 104.523 11.261 8.129 1.00 0.00 C ATOM 874 OD1 ASP A 54 105.535 10.931 8.781 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.485 10.567 8.077 1.00 0.00 O ATOM 0 H ASP A 54 104.427 10.659 5.787 1.00 0.00 H new ATOM 0 HA ASP A 54 105.193 13.374 5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.947 13.354 8.017 1.00 0.00 H new ATOM 0 HB3 ASP A 54 103.532 12.858 7.109 1.00 0.00 H new ATOM 880 N ALA A 55 107.358 11.415 7.038 1.00 0.00 N ATOM 881 CA ALA A 55 108.754 11.314 7.460 1.00 0.00 C ATOM 882 C ALA A 55 109.735 11.362 6.288 1.00 0.00 C ATOM 883 O ALA A 55 110.860 11.838 6.435 1.00 0.00 O ATOM 884 CB ALA A 55 108.960 10.034 8.258 1.00 0.00 C ATOM 0 H ALA A 55 106.800 10.583 7.229 1.00 0.00 H new ATOM 0 HA ALA A 55 108.963 12.183 8.083 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.002 9.964 8.570 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.318 10.047 9.138 1.00 0.00 H new ATOM 0 HB3 ALA A 55 108.708 9.174 7.638 1.00 0.00 H new