USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 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= -2.89! C(o=-2.9!,f=-3.9!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-2.6!) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.01! C(o=-2!,f=-1!) USER MOD Single : A 24 ASN : amide:sc= -1.02 X(o=-1,f=-0.62) USER MOD Single : A 27 GLN : amide:sc= -0.196 K(o=-0.2,f=-1.1!) USER MOD Single : A 29 ASN : amide:sc= -0.471 X(o=-0.47,f=0) USER MOD Single : A 33 GLN : amide:sc= -1.71! C(o=-1.7!,f=-1.7!) USER MOD Single : A 34 SER OG : rot 150:sc= -0.53 USER MOD Single : A 36 LYS NZ :NH3+ -148:sc= -0.737 (180deg=-2.15!) USER MOD Single : A 40 SER OG : rot -19:sc= 0.611 USER MOD Single : A 41 GLN : amide:sc= -2.62 X(o=-2.6,f=-2.5!) USER MOD Single : A 42 SER OG : rot -75:sc= 1.27 USER MOD Single : A 44 ASN : amide:sc= -0.0474 K(o=-0.047,f=-1.1) USER MOD Single : A 50 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.178) USER MOD Single : A 51 LYS NZ :NH3+ -159:sc=-1.74e-05 (180deg=-0.456) USER MOD Single : A 53 ASN : amide:sc= -4.8 K(o=-4.8,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.893 1.472 0.652 1.00 0.00 N ATOM 182 CA GLN A 11 89.202 2.186 -0.581 1.00 0.00 C ATOM 183 C GLN A 11 89.933 3.491 -0.302 1.00 0.00 C ATOM 184 O GLN A 11 90.864 3.856 -1.024 1.00 0.00 O ATOM 185 CB GLN A 11 87.924 2.465 -1.370 1.00 0.00 C ATOM 186 CG GLN A 11 88.176 3.043 -2.753 1.00 0.00 C ATOM 187 CD GLN A 11 88.519 4.520 -2.723 1.00 0.00 C ATOM 188 OE1 GLN A 11 89.680 4.902 -2.867 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.507 5.359 -2.542 1.00 0.00 N ATOM 0 HA GLN A 11 89.859 1.549 -1.174 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.359 1.538 -1.470 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.301 3.158 -0.804 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.991 2.496 -3.227 1.00 0.00 H new ATOM 0 HG3 GLN A 11 87.290 2.894 -3.370 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.560 4.998 -2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 11 87.676 6.365 -2.518 1.00 0.00 H new ATOM 198 N ASN A 12 89.519 4.195 0.748 1.00 0.00 N ATOM 199 CA ASN A 12 90.145 5.465 1.093 1.00 0.00 C ATOM 200 C ASN A 12 91.654 5.297 1.187 1.00 0.00 C ATOM 201 O ASN A 12 92.414 6.190 0.807 1.00 0.00 O ATOM 202 CB ASN A 12 89.596 5.992 2.420 1.00 0.00 C ATOM 203 CG ASN A 12 90.190 7.335 2.795 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.944 7.447 3.762 1.00 0.00 O ATOM 205 ND2 ASN A 12 89.854 8.363 2.025 1.00 0.00 N ATOM 0 H ASN A 12 88.761 3.910 1.368 1.00 0.00 H new ATOM 0 HA ASN A 12 89.915 6.186 0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.512 6.083 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 12 89.806 5.271 3.210 1.00 0.00 H new ATOM 0 HD21 ASN A 12 90.224 9.292 2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 12 89.226 8.224 1.234 1.00 0.00 H new ATOM 212 N ALA A 13 92.087 4.146 1.689 1.00 0.00 N ATOM 213 CA ALA A 13 93.508 3.868 1.820 1.00 0.00 C ATOM 214 C ALA A 13 94.221 4.031 0.481 1.00 0.00 C ATOM 215 O ALA A 13 95.289 4.637 0.408 1.00 0.00 O ATOM 216 CB ALA A 13 93.719 2.468 2.369 1.00 0.00 C ATOM 0 H ALA A 13 91.476 3.395 2.010 1.00 0.00 H new ATOM 0 HA ALA A 13 93.936 4.587 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 13 94.787 2.271 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.248 2.386 3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.274 1.740 1.690 1.00 0.00 H new ATOM 222 N PHE A 14 93.629 3.476 -0.574 1.00 0.00 N ATOM 223 CA PHE A 14 94.210 3.544 -1.914 1.00 0.00 C ATOM 224 C PHE A 14 94.464 4.982 -2.333 1.00 0.00 C ATOM 225 O PHE A 14 95.582 5.355 -2.689 1.00 0.00 O ATOM 226 CB PHE A 14 93.239 2.897 -2.900 1.00 0.00 C ATOM 227 CG PHE A 14 93.697 2.905 -4.332 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.608 4.061 -5.091 1.00 0.00 C ATOM 229 CD2 PHE A 14 94.198 1.757 -4.924 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.012 4.071 -6.411 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.607 1.763 -6.245 1.00 0.00 C ATOM 232 CZ PHE A 14 94.513 2.922 -6.989 1.00 0.00 C ATOM 0 H PHE A 14 92.743 2.972 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 14 95.165 3.018 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.066 1.865 -2.594 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.281 3.413 -2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.218 4.964 -4.645 1.00 0.00 H new ATOM 0 HD2 PHE A 14 94.270 0.847 -4.347 1.00 0.00 H new ATOM 0 HE1 PHE A 14 93.936 4.978 -6.992 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.999 0.862 -6.694 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.831 2.930 -8.021 1.00 0.00 H new ATOM 242 N TRP A 15 93.411 5.776 -2.298 1.00 0.00 N ATOM 243 CA TRP A 15 93.493 7.179 -2.685 1.00 0.00 C ATOM 244 C TRP A 15 94.558 7.929 -1.890 1.00 0.00 C ATOM 245 O TRP A 15 95.245 8.789 -2.436 1.00 0.00 O ATOM 246 CB TRP A 15 92.147 7.860 -2.494 1.00 0.00 C ATOM 247 CG TRP A 15 91.380 8.044 -3.766 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.144 7.104 -4.727 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.749 9.248 -4.216 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.402 7.650 -5.747 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.148 8.965 -5.457 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.634 10.538 -3.689 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.443 9.925 -6.178 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.933 11.490 -4.407 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.345 11.179 -5.639 1.00 0.00 C ATOM 0 H TRP A 15 92.482 5.475 -2.004 1.00 0.00 H new ATOM 0 HA TRP A 15 93.774 7.206 -3.738 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.547 7.271 -1.800 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.305 8.834 -2.031 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.490 6.081 -4.691 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.091 7.157 -6.584 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.084 10.786 -2.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.989 9.688 -7.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.838 12.490 -4.011 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.803 11.944 -6.175 1.00 0.00 H new ATOM 266 N GLU A 16 94.700 7.606 -0.603 1.00 0.00 N ATOM 267 CA GLU A 16 95.708 8.285 0.210 1.00 0.00 C ATOM 268 C GLU A 16 97.087 7.922 -0.328 1.00 0.00 C ATOM 269 O GLU A 16 97.906 8.793 -0.647 1.00 0.00 O ATOM 270 CB GLU A 16 95.587 7.858 1.675 1.00 0.00 C ATOM 271 CG GLU A 16 94.731 8.793 2.516 1.00 0.00 C ATOM 272 CD GLU A 16 95.514 9.464 3.628 1.00 0.00 C ATOM 273 OE1 GLU A 16 96.386 10.302 3.318 1.00 0.00 O ATOM 274 OE2 GLU A 16 95.254 9.151 4.809 1.00 0.00 O ATOM 0 H GLU A 16 94.148 6.901 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 16 95.558 9.363 0.157 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.163 6.855 1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.584 7.802 2.111 1.00 0.00 H new ATOM 0 HG2 GLU A 16 94.295 9.557 1.872 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.904 8.231 2.948 1.00 0.00 H new ATOM 281 N ILE A 17 97.333 6.619 -0.426 1.00 0.00 N ATOM 282 CA ILE A 17 98.613 6.127 -0.911 1.00 0.00 C ATOM 283 C ILE A 17 98.976 6.848 -2.200 1.00 0.00 C ATOM 284 O ILE A 17 100.121 7.239 -2.398 1.00 0.00 O ATOM 285 CB ILE A 17 98.579 4.606 -1.172 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.230 3.848 0.108 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.916 4.129 -1.717 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.740 2.440 -0.142 1.00 0.00 C ATOM 0 H ILE A 17 96.665 5.890 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 17 99.360 6.322 -0.142 1.00 0.00 H new ATOM 0 HB ILE A 17 97.808 4.405 -1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.110 3.810 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.463 4.401 0.651 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.874 3.054 -1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 17 100.132 4.644 -2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.702 4.346 -0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.511 1.960 0.809 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.842 2.471 -0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.514 1.872 -0.658 1.00 0.00 H new ATOM 300 N LEU A 18 97.983 7.044 -3.055 1.00 0.00 N ATOM 301 CA LEU A 18 98.180 7.748 -4.314 1.00 0.00 C ATOM 302 C LEU A 18 98.207 9.254 -4.090 1.00 0.00 C ATOM 303 O LEU A 18 98.867 9.994 -4.819 1.00 0.00 O ATOM 304 CB LEU A 18 97.045 7.402 -5.281 1.00 0.00 C ATOM 305 CG LEU A 18 97.401 6.375 -6.359 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.057 5.147 -5.745 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.164 5.981 -7.150 1.00 0.00 C ATOM 0 H LEU A 18 97.027 6.723 -2.899 1.00 0.00 H new ATOM 0 HA LEU A 18 99.135 7.437 -4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.201 7.023 -4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.713 8.318 -5.769 1.00 0.00 H new ATOM 0 HG LEU A 18 98.116 6.834 -7.042 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.300 4.433 -6.532 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.970 5.442 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 18 97.371 4.685 -5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.437 5.250 -7.912 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.425 5.545 -6.477 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.742 6.864 -7.629 1.00 0.00 H new ATOM 319 N HIS A 19 97.460 9.698 -3.090 1.00 0.00 N ATOM 320 CA HIS A 19 97.364 11.112 -2.775 1.00 0.00 C ATOM 321 C HIS A 19 98.430 11.550 -1.773 1.00 0.00 C ATOM 322 O HIS A 19 98.347 12.650 -1.238 1.00 0.00 O ATOM 323 CB HIS A 19 95.967 11.427 -2.230 1.00 0.00 C ATOM 324 CG HIS A 19 95.763 12.866 -1.875 1.00 0.00 C ATOM 325 ND1 HIS A 19 95.937 13.354 -0.598 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.400 13.926 -2.635 1.00 0.00 C ATOM 327 CE1 HIS A 19 95.691 14.652 -0.587 1.00 0.00 C ATOM 328 NE2 HIS A 19 95.363 15.023 -1.811 1.00 0.00 N ATOM 0 H HIS A 19 96.909 9.094 -2.481 1.00 0.00 H new ATOM 0 HA HIS A 19 97.535 11.670 -3.696 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.224 11.138 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 19 95.787 10.816 -1.345 1.00 0.00 H new ATOM 0 HD2 HIS A 19 95.181 13.911 -3.692 1.00 0.00 H new ATOM 0 HE1 HIS A 19 95.748 15.299 0.276 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.121 15.972 -2.098 1.00 0.00 H new ATOM 337 N LEU A 20 99.436 10.705 -1.528 1.00 0.00 N ATOM 338 CA LEU A 20 100.501 11.063 -0.592 1.00 0.00 C ATOM 339 C LEU A 20 101.494 12.049 -1.233 1.00 0.00 C ATOM 340 O LEU A 20 102.391 11.678 -2.014 1.00 0.00 O ATOM 341 CB LEU A 20 101.218 9.814 -0.058 1.00 0.00 C ATOM 342 CG LEU A 20 100.465 9.055 1.053 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.409 8.153 1.833 1.00 0.00 C ATOM 344 CD2 LEU A 20 99.773 10.020 2.004 1.00 0.00 C ATOM 0 H LEU A 20 99.534 9.785 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 20 100.040 11.564 0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.393 9.131 -0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.195 10.110 0.323 1.00 0.00 H new ATOM 0 HG LEU A 20 99.708 8.437 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 20 100.853 7.629 2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.859 7.426 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.193 8.756 2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.250 9.457 2.777 1.00 0.00 H new ATOM 0 HD22 LEU A 20 100.516 10.669 2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.057 10.626 1.450 1.00 0.00 H new ATOM 356 N PRO A 21 101.361 13.342 -0.906 1.00 0.00 N ATOM 357 CA PRO A 21 102.233 14.364 -1.456 1.00 0.00 C ATOM 358 C PRO A 21 103.661 14.211 -0.976 1.00 0.00 C ATOM 359 O PRO A 21 104.017 14.734 0.079 1.00 0.00 O ATOM 360 CB PRO A 21 101.628 15.686 -0.953 1.00 0.00 C ATOM 361 CG PRO A 21 100.268 15.331 -0.454 1.00 0.00 C ATOM 362 CD PRO A 21 100.377 13.917 0.026 1.00 0.00 C ATOM 0 HA PRO A 21 102.287 14.306 -2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.237 16.121 -0.160 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.573 16.423 -1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.959 15.997 0.352 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.523 15.421 -1.245 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.718 13.864 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.420 13.397 -0.021 1.00 0.00 H new ATOM 370 N ASN A 22 104.489 13.528 -1.779 1.00 0.00 N ATOM 371 CA ASN A 22 105.916 13.356 -1.453 1.00 0.00 C ATOM 372 C ASN A 22 106.238 11.961 -0.952 1.00 0.00 C ATOM 373 O ASN A 22 107.352 11.699 -0.506 1.00 0.00 O ATOM 374 CB ASN A 22 106.392 14.391 -0.434 1.00 0.00 C ATOM 375 CG ASN A 22 107.894 14.578 -0.443 1.00 0.00 C ATOM 376 OD1 ASN A 22 108.328 15.805 -0.200 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 108.655 13.638 -0.667 1.00 0.00 N flip ATOM 0 H ASN A 22 104.200 13.088 -2.653 1.00 0.00 H new ATOM 0 HA ASN A 22 106.453 13.508 -2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.911 15.347 -0.642 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.075 14.085 0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 22 108.277 12.708 -0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 22 109.664 13.788 -0.670 1.00 0.00 H new ATOM 384 N LEU A 23 105.302 11.049 -1.104 1.00 0.00 N ATOM 385 CA LEU A 23 105.577 9.677 -0.740 1.00 0.00 C ATOM 386 C LEU A 23 106.210 9.061 -1.967 1.00 0.00 C ATOM 387 O LEU A 23 105.724 9.298 -3.073 1.00 0.00 O ATOM 388 CB LEU A 23 104.305 8.923 -0.332 1.00 0.00 C ATOM 389 CG LEU A 23 104.451 7.397 -0.229 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.369 7.012 0.923 1.00 0.00 C ATOM 391 CD2 LEU A 23 103.089 6.738 -0.062 1.00 0.00 C ATOM 0 H LEU A 23 104.366 11.226 -1.468 1.00 0.00 H new ATOM 0 HA LEU A 23 106.232 9.623 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 23 103.969 9.305 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 23 103.521 9.149 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 23 104.900 7.040 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.455 5.927 0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.356 7.447 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.955 7.387 1.859 1.00 0.00 H new ATOM 0 HD21 LEU A 23 103.214 5.658 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 23 102.614 7.109 0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 23 102.462 6.975 -0.922 1.00 0.00 H new ATOM 403 N ASN A 24 107.273 8.274 -1.814 1.00 0.00 N ATOM 404 CA ASN A 24 107.883 7.663 -2.991 1.00 0.00 C ATOM 405 C ASN A 24 106.744 7.158 -3.852 1.00 0.00 C ATOM 406 O ASN A 24 105.970 6.327 -3.395 1.00 0.00 O ATOM 407 CB ASN A 24 108.819 6.513 -2.596 1.00 0.00 C ATOM 408 CG ASN A 24 110.079 6.462 -3.441 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.513 5.390 -3.863 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.679 7.621 -3.689 1.00 0.00 N ATOM 0 H ASN A 24 107.716 8.051 -0.923 1.00 0.00 H new ATOM 0 HA ASN A 24 108.493 8.387 -3.531 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.095 6.619 -1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.285 5.567 -2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.532 7.644 -4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.287 8.487 -3.321 1.00 0.00 H new ATOM 417 N GLU A 25 106.598 7.644 -5.080 1.00 0.00 N ATOM 418 CA GLU A 25 105.498 7.190 -5.910 1.00 0.00 C ATOM 419 C GLU A 25 105.625 5.687 -6.166 1.00 0.00 C ATOM 420 O GLU A 25 104.638 4.998 -6.422 1.00 0.00 O ATOM 421 CB GLU A 25 105.447 8.025 -7.192 1.00 0.00 C ATOM 422 CG GLU A 25 106.621 7.788 -8.134 1.00 0.00 C ATOM 423 CD GLU A 25 107.789 8.719 -7.866 1.00 0.00 C ATOM 424 OE1 GLU A 25 107.739 9.883 -8.319 1.00 0.00 O ATOM 425 OE2 GLU A 25 108.756 8.283 -7.207 1.00 0.00 O ATOM 0 H GLU A 25 107.212 8.335 -5.511 1.00 0.00 H new ATOM 0 HA GLU A 25 104.546 7.336 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.520 7.804 -7.721 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.417 9.081 -6.924 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.956 6.755 -8.037 1.00 0.00 H new ATOM 0 HG3 GLU A 25 106.287 7.919 -9.163 1.00 0.00 H new ATOM 432 N GLU A 26 106.848 5.185 -6.004 1.00 0.00 N ATOM 433 CA GLU A 26 107.140 3.759 -6.117 1.00 0.00 C ATOM 434 C GLU A 26 106.652 3.074 -4.841 1.00 0.00 C ATOM 435 O GLU A 26 106.231 1.916 -4.847 1.00 0.00 O ATOM 436 CB GLU A 26 108.641 3.525 -6.297 1.00 0.00 C ATOM 437 CG GLU A 26 109.011 2.063 -6.494 1.00 0.00 C ATOM 438 CD GLU A 26 110.143 1.876 -7.486 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.252 2.387 -7.224 1.00 0.00 O ATOM 440 OE2 GLU A 26 109.920 1.218 -8.524 1.00 0.00 O ATOM 0 H GLU A 26 107.665 5.757 -5.790 1.00 0.00 H new ATOM 0 HA GLU A 26 106.633 3.347 -6.989 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.989 4.098 -7.157 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.167 3.910 -5.423 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.299 1.633 -5.535 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.135 1.514 -6.840 1.00 0.00 H new ATOM 447 N GLN A 27 106.639 3.866 -3.770 1.00 0.00 N ATOM 448 CA GLN A 27 106.120 3.431 -2.485 1.00 0.00 C ATOM 449 C GLN A 27 104.597 3.443 -2.564 1.00 0.00 C ATOM 450 O GLN A 27 103.920 2.559 -2.038 1.00 0.00 O ATOM 451 CB GLN A 27 106.613 4.333 -1.348 1.00 0.00 C ATOM 452 CG GLN A 27 107.987 3.950 -0.820 1.00 0.00 C ATOM 453 CD GLN A 27 107.940 2.764 0.123 1.00 0.00 C ATOM 454 OE1 GLN A 27 106.951 2.554 0.825 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.013 1.982 0.146 1.00 0.00 N ATOM 0 H GLN A 27 106.988 4.824 -3.774 1.00 0.00 H new ATOM 0 HA GLN A 27 106.479 2.425 -2.266 1.00 0.00 H new ATOM 0 HB2 GLN A 27 106.643 5.364 -1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 27 105.895 4.296 -0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.642 3.716 -1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.424 4.804 -0.302 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.811 2.193 -0.453 1.00 0.00 H new ATOM 0 HE22 GLN A 27 109.039 1.170 0.763 1.00 0.00 H new ATOM 464 N ARG A 28 104.077 4.471 -3.243 1.00 0.00 N ATOM 465 CA ARG A 28 102.642 4.639 -3.427 1.00 0.00 C ATOM 466 C ARG A 28 102.070 3.468 -4.212 1.00 0.00 C ATOM 467 O ARG A 28 100.985 2.981 -3.905 1.00 0.00 O ATOM 468 CB ARG A 28 102.330 5.961 -4.148 1.00 0.00 C ATOM 469 CG ARG A 28 102.775 7.195 -3.376 1.00 0.00 C ATOM 470 CD ARG A 28 101.954 8.434 -3.726 1.00 0.00 C ATOM 471 NE ARG A 28 102.663 9.336 -4.634 1.00 0.00 N ATOM 472 CZ ARG A 28 102.646 9.228 -5.964 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.000 8.227 -6.551 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.286 10.122 -6.708 1.00 0.00 N ATOM 0 H ARG A 28 104.640 5.203 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 28 102.176 4.668 -2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.817 5.957 -5.123 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.257 6.023 -4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.693 6.999 -2.307 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.827 7.390 -3.585 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.014 8.126 -4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.701 8.969 -2.811 1.00 0.00 H new ATOM 0 HE ARG A 28 103.205 10.096 -4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.512 7.533 -5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.992 8.152 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.789 10.889 -6.263 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.274 10.041 -7.725 1.00 0.00 H new ATOM 488 N ASN A 29 102.811 3.010 -5.219 1.00 0.00 N ATOM 489 CA ASN A 29 102.378 1.884 -6.034 1.00 0.00 C ATOM 490 C ASN A 29 102.618 0.576 -5.288 1.00 0.00 C ATOM 491 O ASN A 29 101.767 -0.316 -5.279 1.00 0.00 O ATOM 492 CB ASN A 29 103.130 1.870 -7.366 1.00 0.00 C ATOM 493 CG ASN A 29 102.739 0.692 -8.237 1.00 0.00 C ATOM 494 OD1 ASN A 29 103.584 -0.107 -8.638 1.00 0.00 O ATOM 495 ND2 ASN A 29 101.449 0.577 -8.533 1.00 0.00 N ATOM 0 H ASN A 29 103.713 3.403 -5.488 1.00 0.00 H new ATOM 0 HA ASN A 29 101.312 1.989 -6.235 1.00 0.00 H new ATOM 0 HB2 ASN A 29 102.931 2.797 -7.903 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.203 1.837 -7.175 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.126 -0.197 -9.114 1.00 0.00 H new ATOM 0 HD22 ASN A 29 100.782 1.262 -8.179 1.00 0.00 H new ATOM 502 N GLY A 30 103.784 0.477 -4.653 1.00 0.00 N ATOM 503 CA GLY A 30 104.119 -0.715 -3.898 1.00 0.00 C ATOM 504 C GLY A 30 103.087 -1.006 -2.833 1.00 0.00 C ATOM 505 O GLY A 30 102.772 -2.165 -2.553 1.00 0.00 O ATOM 0 H GLY A 30 104.501 1.202 -4.649 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.194 -1.566 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.097 -0.589 -3.433 1.00 0.00 H new ATOM 509 N PHE A 31 102.556 0.055 -2.240 1.00 0.00 N ATOM 510 CA PHE A 31 101.545 -0.073 -1.204 1.00 0.00 C ATOM 511 C PHE A 31 100.251 -0.639 -1.788 1.00 0.00 C ATOM 512 O PHE A 31 99.579 -1.451 -1.158 1.00 0.00 O ATOM 513 CB PHE A 31 101.291 1.291 -0.552 1.00 0.00 C ATOM 514 CG PHE A 31 102.256 1.606 0.558 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.393 0.741 1.628 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.031 2.758 0.529 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.281 1.012 2.651 1.00 0.00 C ATOM 518 CE2 PHE A 31 103.922 3.034 1.549 1.00 0.00 C ATOM 519 CZ PHE A 31 104.048 2.161 2.611 1.00 0.00 C ATOM 0 H PHE A 31 102.811 1.017 -2.461 1.00 0.00 H new ATOM 0 HA PHE A 31 101.905 -0.764 -0.442 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.357 2.068 -1.313 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.275 1.315 -0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.797 -0.159 1.665 1.00 0.00 H new ATOM 0 HD2 PHE A 31 102.937 3.445 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.376 0.327 3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.520 3.933 1.515 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.744 2.375 3.408 1.00 0.00 H new ATOM 529 N ILE A 32 99.916 -0.199 -2.999 1.00 0.00 N ATOM 530 CA ILE A 32 98.701 -0.657 -3.678 1.00 0.00 C ATOM 531 C ILE A 32 98.761 -2.149 -3.976 1.00 0.00 C ATOM 532 O ILE A 32 97.776 -2.866 -3.802 1.00 0.00 O ATOM 533 CB ILE A 32 98.442 0.075 -5.015 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.044 1.476 -5.018 1.00 0.00 C ATOM 535 CG2 ILE A 32 96.950 0.148 -5.289 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.787 2.232 -6.303 1.00 0.00 C ATOM 0 H ILE A 32 100.467 0.474 -3.532 1.00 0.00 H new ATOM 0 HA ILE A 32 97.889 -0.432 -2.986 1.00 0.00 H new ATOM 0 HB ILE A 32 98.929 -0.496 -5.805 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.633 2.043 -4.182 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.119 1.403 -4.856 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.778 0.665 -6.233 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.541 -0.861 -5.349 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.458 0.692 -4.482 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.241 3.221 -6.240 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.222 1.685 -7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.713 2.335 -6.456 1.00 0.00 H new ATOM 548 N GLN A 33 99.918 -2.609 -4.440 1.00 0.00 N ATOM 549 CA GLN A 33 100.091 -4.018 -4.776 1.00 0.00 C ATOM 550 C GLN A 33 100.050 -4.893 -3.528 1.00 0.00 C ATOM 551 O GLN A 33 99.318 -5.887 -3.484 1.00 0.00 O ATOM 552 CB GLN A 33 101.397 -4.240 -5.544 1.00 0.00 C ATOM 553 CG GLN A 33 102.611 -3.594 -4.900 1.00 0.00 C ATOM 554 CD GLN A 33 103.830 -3.622 -5.803 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.767 -4.387 -5.577 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.824 -2.782 -6.832 1.00 0.00 N ATOM 0 H GLN A 33 100.745 -2.031 -4.591 1.00 0.00 H new ATOM 0 HA GLN A 33 99.260 -4.308 -5.419 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.575 -5.312 -5.636 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.283 -3.848 -6.555 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.376 -2.561 -4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.841 -4.109 -3.968 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.026 -2.165 -6.982 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.618 -2.754 -7.472 1.00 0.00 H new ATOM 565 N SER A 34 100.814 -4.522 -2.501 1.00 0.00 N ATOM 566 CA SER A 34 100.826 -5.284 -1.259 1.00 0.00 C ATOM 567 C SER A 34 99.470 -5.191 -0.571 1.00 0.00 C ATOM 568 O SER A 34 98.944 -6.188 -0.075 1.00 0.00 O ATOM 569 CB SER A 34 101.930 -4.768 -0.324 1.00 0.00 C ATOM 570 OG SER A 34 101.945 -5.490 0.896 1.00 0.00 O ATOM 0 H SER A 34 101.426 -3.706 -2.506 1.00 0.00 H new ATOM 0 HA SER A 34 101.030 -6.328 -1.495 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.899 -4.858 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.773 -3.709 -0.121 1.00 0.00 H new ATOM 0 HG SER A 34 102.859 -5.515 1.250 1.00 0.00 H new ATOM 576 N LEU A 35 98.905 -3.986 -0.554 1.00 0.00 N ATOM 577 CA LEU A 35 97.603 -3.760 0.063 1.00 0.00 C ATOM 578 C LEU A 35 96.503 -4.484 -0.707 1.00 0.00 C ATOM 579 O LEU A 35 95.735 -5.255 -0.131 1.00 0.00 O ATOM 580 CB LEU A 35 97.282 -2.259 0.122 1.00 0.00 C ATOM 581 CG LEU A 35 95.823 -1.917 0.448 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.353 -2.666 1.683 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.643 -0.416 0.628 1.00 0.00 C ATOM 0 H LEU A 35 99.329 -3.152 -0.961 1.00 0.00 H new ATOM 0 HA LEU A 35 97.646 -4.156 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.924 -1.795 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.538 -1.811 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 35 95.209 -2.233 -0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.315 -2.406 1.893 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.430 -3.739 1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.975 -2.391 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.600 -0.200 0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.275 -0.069 1.446 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.925 0.097 -0.291 1.00 0.00 H new ATOM 595 N LYS A 36 96.417 -4.212 -2.006 1.00 0.00 N ATOM 596 CA LYS A 36 95.377 -4.823 -2.828 1.00 0.00 C ATOM 597 C LYS A 36 95.375 -6.342 -2.657 1.00 0.00 C ATOM 598 O LYS A 36 94.361 -6.919 -2.262 1.00 0.00 O ATOM 599 CB LYS A 36 95.533 -4.430 -4.310 1.00 0.00 C ATOM 600 CG LYS A 36 96.705 -5.083 -5.028 1.00 0.00 C ATOM 601 CD LYS A 36 96.922 -4.477 -6.409 1.00 0.00 C ATOM 602 CE LYS A 36 97.505 -5.487 -7.387 1.00 0.00 C ATOM 603 NZ LYS A 36 98.951 -5.242 -7.649 1.00 0.00 N ATOM 0 H LYS A 36 97.044 -3.582 -2.506 1.00 0.00 H new ATOM 0 HA LYS A 36 94.413 -4.443 -2.488 1.00 0.00 H new ATOM 0 HB2 LYS A 36 94.614 -4.687 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.645 -3.348 -4.374 1.00 0.00 H new ATOM 0 HG2 LYS A 36 97.610 -4.965 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.524 -6.154 -5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.973 -4.104 -6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 36 97.592 -3.621 -6.329 1.00 0.00 H new ATOM 0 HE2 LYS A 36 97.374 -6.493 -6.989 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.954 -5.441 -8.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 99.180 -5.524 -8.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 99.160 -4.231 -7.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 99.524 -5.800 -6.984 1.00 0.00 H new ATOM 617 N ASP A 37 96.493 -6.994 -2.954 1.00 0.00 N ATOM 618 CA ASP A 37 96.581 -8.446 -2.831 1.00 0.00 C ATOM 619 C ASP A 37 96.194 -8.934 -1.430 1.00 0.00 C ATOM 620 O ASP A 37 95.857 -10.105 -1.252 1.00 0.00 O ATOM 621 CB ASP A 37 97.999 -8.911 -3.170 1.00 0.00 C ATOM 622 CG ASP A 37 98.115 -9.436 -4.588 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.918 -8.642 -5.531 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.400 -10.641 -4.754 1.00 0.00 O ATOM 0 H ASP A 37 97.348 -6.544 -3.280 1.00 0.00 H new ATOM 0 HA ASP A 37 95.870 -8.877 -3.535 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.692 -8.080 -3.036 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.298 -9.692 -2.471 1.00 0.00 H new ATOM 629 N ASP A 38 96.269 -8.049 -0.435 1.00 0.00 N ATOM 630 CA ASP A 38 95.947 -8.420 0.943 1.00 0.00 C ATOM 631 C ASP A 38 95.176 -7.303 1.660 1.00 0.00 C ATOM 632 O ASP A 38 95.763 -6.289 2.037 1.00 0.00 O ATOM 633 CB ASP A 38 97.246 -8.723 1.699 1.00 0.00 C ATOM 634 CG ASP A 38 97.158 -9.975 2.549 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.620 -9.893 3.673 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.640 -11.035 2.096 1.00 0.00 O ATOM 0 H ASP A 38 96.548 -7.076 -0.557 1.00 0.00 H new ATOM 0 HA ASP A 38 95.310 -9.304 0.922 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.060 -8.833 0.982 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.495 -7.875 2.336 1.00 0.00 H new ATOM 641 N PRO A 39 93.851 -7.470 1.873 1.00 0.00 N ATOM 642 CA PRO A 39 93.032 -6.458 2.558 1.00 0.00 C ATOM 643 C PRO A 39 93.283 -6.425 4.060 1.00 0.00 C ATOM 644 O PRO A 39 93.157 -5.381 4.703 1.00 0.00 O ATOM 645 CB PRO A 39 91.602 -6.924 2.290 1.00 0.00 C ATOM 646 CG PRO A 39 91.718 -8.400 2.152 1.00 0.00 C ATOM 647 CD PRO A 39 93.047 -8.649 1.481 1.00 0.00 C ATOM 0 HA PRO A 39 93.254 -5.452 2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.935 -6.652 3.108 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.198 -6.470 1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.674 -8.888 3.126 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.898 -8.802 1.557 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.503 -9.578 1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.944 -8.724 0.398 1.00 0.00 H new ATOM 655 N SER A 40 93.697 -7.566 4.597 1.00 0.00 N ATOM 656 CA SER A 40 94.010 -7.669 6.016 1.00 0.00 C ATOM 657 C SER A 40 95.312 -6.944 6.325 1.00 0.00 C ATOM 658 O SER A 40 95.679 -6.770 7.487 1.00 0.00 O ATOM 659 CB SER A 40 94.114 -9.133 6.441 1.00 0.00 C ATOM 660 OG SER A 40 95.168 -9.789 5.759 1.00 0.00 O ATOM 0 H SER A 40 93.824 -8.431 4.072 1.00 0.00 H new ATOM 0 HA SER A 40 93.202 -7.200 6.578 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.281 -9.192 7.517 1.00 0.00 H new ATOM 0 HB3 SER A 40 93.172 -9.642 6.236 1.00 0.00 H new ATOM 0 HG SER A 40 95.406 -9.279 4.957 1.00 0.00 H new ATOM 666 N GLN A 41 96.006 -6.525 5.272 1.00 0.00 N ATOM 667 CA GLN A 41 97.267 -5.819 5.410 1.00 0.00 C ATOM 668 C GLN A 41 97.063 -4.306 5.406 1.00 0.00 C ATOM 669 O GLN A 41 97.990 -3.555 5.710 1.00 0.00 O ATOM 670 CB GLN A 41 98.203 -6.207 4.263 1.00 0.00 C ATOM 671 CG GLN A 41 98.863 -7.566 4.444 1.00 0.00 C ATOM 672 CD GLN A 41 100.157 -7.698 3.661 1.00 0.00 C ATOM 673 OE1 GLN A 41 101.099 -6.933 3.863 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.214 -8.677 2.764 1.00 0.00 N ATOM 0 H GLN A 41 95.709 -6.666 4.306 1.00 0.00 H new ATOM 0 HA GLN A 41 97.708 -6.102 6.366 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.639 -6.208 3.330 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.978 -5.447 4.166 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.065 -7.729 5.503 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.171 -8.346 4.128 1.00 0.00 H new ATOM 0 HE21 GLN A 41 99.411 -9.290 2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.061 -8.815 2.213 1.00 0.00 H new ATOM 683 N SER A 42 95.851 -3.858 5.051 1.00 0.00 N ATOM 684 CA SER A 42 95.547 -2.423 4.992 1.00 0.00 C ATOM 685 C SER A 42 96.308 -1.623 6.050 1.00 0.00 C ATOM 686 O SER A 42 97.280 -0.938 5.738 1.00 0.00 O ATOM 687 CB SER A 42 94.044 -2.181 5.153 1.00 0.00 C ATOM 688 OG SER A 42 93.479 -3.070 6.101 1.00 0.00 O ATOM 0 H SER A 42 95.070 -4.465 4.802 1.00 0.00 H new ATOM 0 HA SER A 42 95.872 -2.076 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.871 -1.152 5.468 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.548 -2.308 4.191 1.00 0.00 H new ATOM 0 HG SER A 42 93.398 -3.963 5.705 1.00 0.00 H new ATOM 694 N ALA A 43 95.855 -1.705 7.295 1.00 0.00 N ATOM 695 CA ALA A 43 96.483 -0.977 8.397 1.00 0.00 C ATOM 696 C ALA A 43 98.009 -1.084 8.372 1.00 0.00 C ATOM 697 O ALA A 43 98.710 -0.118 8.680 1.00 0.00 O ATOM 698 CB ALA A 43 95.947 -1.481 9.729 1.00 0.00 C ATOM 0 H ALA A 43 95.052 -2.270 7.570 1.00 0.00 H new ATOM 0 HA ALA A 43 96.230 0.076 8.273 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.421 -0.932 10.543 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.868 -1.328 9.768 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.167 -2.544 9.831 1.00 0.00 H new ATOM 704 N ASN A 44 98.518 -2.261 8.019 1.00 0.00 N ATOM 705 CA ASN A 44 99.962 -2.488 7.977 1.00 0.00 C ATOM 706 C ASN A 44 100.630 -1.686 6.864 1.00 0.00 C ATOM 707 O ASN A 44 101.669 -1.059 7.074 1.00 0.00 O ATOM 708 CB ASN A 44 100.254 -3.978 7.785 1.00 0.00 C ATOM 709 CG ASN A 44 100.044 -4.779 9.055 1.00 0.00 C ATOM 710 OD1 ASN A 44 100.261 -4.282 10.160 1.00 0.00 O ATOM 711 ND2 ASN A 44 99.619 -6.028 8.902 1.00 0.00 N ATOM 0 H ASN A 44 97.955 -3.071 7.758 1.00 0.00 H new ATOM 0 HA ASN A 44 100.375 -2.151 8.928 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.610 -4.373 6.999 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.283 -4.103 7.446 1.00 0.00 H new ATOM 0 HD21 ASN A 44 99.460 -6.616 9.720 1.00 0.00 H new ATOM 0 HD22 ASN A 44 99.452 -6.399 7.967 1.00 0.00 H new ATOM 718 N LEU A 45 100.036 -1.724 5.680 1.00 0.00 N ATOM 719 CA LEU A 45 100.578 -1.017 4.526 1.00 0.00 C ATOM 720 C LEU A 45 100.339 0.491 4.622 1.00 0.00 C ATOM 721 O LEU A 45 101.268 1.287 4.481 1.00 0.00 O ATOM 722 CB LEU A 45 99.950 -1.578 3.248 1.00 0.00 C ATOM 723 CG LEU A 45 100.631 -2.832 2.688 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.981 -2.492 2.074 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.798 -3.878 3.778 1.00 0.00 C ATOM 0 H LEU A 45 99.176 -2.238 5.492 1.00 0.00 H new ATOM 0 HA LEU A 45 101.657 -1.171 4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.903 -1.809 3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.965 -0.802 2.483 1.00 0.00 H new ATOM 0 HG LEU A 45 99.993 -3.240 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.442 -3.399 1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.842 -1.778 1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.627 -2.054 2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 45 101.283 -4.762 3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.411 -3.471 4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.819 -4.153 4.172 1.00 0.00 H new ATOM 737 N LEU A 46 99.090 0.876 4.856 1.00 0.00 N ATOM 738 CA LEU A 46 98.728 2.285 4.963 1.00 0.00 C ATOM 739 C LEU A 46 99.514 2.984 6.063 1.00 0.00 C ATOM 740 O LEU A 46 100.014 4.091 5.866 1.00 0.00 O ATOM 741 CB LEU A 46 97.226 2.429 5.225 1.00 0.00 C ATOM 742 CG LEU A 46 96.302 2.059 4.054 1.00 0.00 C ATOM 743 CD1 LEU A 46 97.063 2.018 2.733 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.626 0.722 4.316 1.00 0.00 C ATOM 0 H LEU A 46 98.309 0.231 4.976 1.00 0.00 H new ATOM 0 HA LEU A 46 98.978 2.762 4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.965 1.805 6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 46 97.024 3.462 5.510 1.00 0.00 H new ATOM 0 HG LEU A 46 95.539 2.833 3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 46 96.379 1.753 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 46 97.498 2.997 2.533 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.857 1.274 2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.975 0.473 3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.384 -0.053 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.034 0.786 5.229 1.00 0.00 H new ATOM 756 N ALA A 47 99.621 2.344 7.225 1.00 0.00 N ATOM 757 CA ALA A 47 100.347 2.934 8.344 1.00 0.00 C ATOM 758 C ALA A 47 101.771 3.309 7.941 1.00 0.00 C ATOM 759 O ALA A 47 102.211 4.440 8.159 1.00 0.00 O ATOM 760 CB ALA A 47 100.375 1.964 9.515 1.00 0.00 C ATOM 0 H ALA A 47 99.218 1.426 7.414 1.00 0.00 H new ATOM 0 HA ALA A 47 99.829 3.845 8.643 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.919 2.413 10.346 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.355 1.741 9.827 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.871 1.042 9.212 1.00 0.00 H new ATOM 766 N GLU A 48 102.483 2.356 7.343 1.00 0.00 N ATOM 767 CA GLU A 48 103.856 2.584 6.903 1.00 0.00 C ATOM 768 C GLU A 48 103.909 3.664 5.827 1.00 0.00 C ATOM 769 O GLU A 48 104.890 4.399 5.722 1.00 0.00 O ATOM 770 CB GLU A 48 104.469 1.286 6.364 1.00 0.00 C ATOM 771 CG GLU A 48 104.808 0.269 7.445 1.00 0.00 C ATOM 772 CD GLU A 48 106.239 0.387 7.934 1.00 0.00 C ATOM 773 OE1 GLU A 48 107.157 -0.037 7.199 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.442 0.901 9.054 1.00 0.00 O ATOM 0 H GLU A 48 102.131 1.418 7.152 1.00 0.00 H new ATOM 0 HA GLU A 48 104.433 2.920 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.773 0.833 5.658 1.00 0.00 H new ATOM 0 HB3 GLU A 48 105.375 1.527 5.808 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.129 0.401 8.287 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.643 -0.736 7.057 1.00 0.00 H new ATOM 781 N ALA A 49 102.852 3.746 5.019 1.00 0.00 N ATOM 782 CA ALA A 49 102.786 4.728 3.940 1.00 0.00 C ATOM 783 C ALA A 49 102.699 6.157 4.473 1.00 0.00 C ATOM 784 O ALA A 49 103.482 7.022 4.080 1.00 0.00 O ATOM 785 CB ALA A 49 101.600 4.432 3.029 1.00 0.00 C ATOM 0 H ALA A 49 102.031 3.145 5.092 1.00 0.00 H new ATOM 0 HA ALA A 49 103.710 4.647 3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.562 5.171 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.711 3.437 2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.677 4.476 3.607 1.00 0.00 H new ATOM 791 N LYS A 50 101.746 6.398 5.365 1.00 0.00 N ATOM 792 CA LYS A 50 101.561 7.723 5.944 1.00 0.00 C ATOM 793 C LYS A 50 102.796 8.153 6.729 1.00 0.00 C ATOM 794 O LYS A 50 103.345 9.230 6.494 1.00 0.00 O ATOM 795 CB LYS A 50 100.324 7.744 6.847 1.00 0.00 C ATOM 796 CG LYS A 50 100.289 6.616 7.868 1.00 0.00 C ATOM 797 CD LYS A 50 98.947 6.547 8.578 1.00 0.00 C ATOM 798 CE LYS A 50 98.008 5.558 7.906 1.00 0.00 C ATOM 799 NZ LYS A 50 97.107 6.220 6.921 1.00 0.00 N ATOM 0 H LYS A 50 101.090 5.694 5.703 1.00 0.00 H new ATOM 0 HA LYS A 50 101.412 8.431 5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.285 8.698 7.372 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.431 7.686 6.225 1.00 0.00 H new ATOM 0 HG2 LYS A 50 100.487 5.667 7.370 1.00 0.00 H new ATOM 0 HG3 LYS A 50 101.082 6.763 8.601 1.00 0.00 H new ATOM 0 HD2 LYS A 50 99.099 6.256 9.617 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.489 7.536 8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.593 4.789 7.402 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.408 5.056 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.122 6.144 7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.366 7.223 6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.203 5.755 5.996 1.00 0.00 H new ATOM 813 N LYS A 51 103.233 7.308 7.660 1.00 0.00 N ATOM 814 CA LYS A 51 104.406 7.606 8.474 1.00 0.00 C ATOM 815 C LYS A 51 105.614 7.902 7.590 1.00 0.00 C ATOM 816 O LYS A 51 106.309 8.905 7.773 1.00 0.00 O ATOM 817 CB LYS A 51 104.711 6.417 9.392 1.00 0.00 C ATOM 818 CG LYS A 51 103.603 6.109 10.386 1.00 0.00 C ATOM 819 CD LYS A 51 103.615 4.647 10.815 1.00 0.00 C ATOM 820 CE LYS A 51 104.949 4.244 11.428 1.00 0.00 C ATOM 821 NZ LYS A 51 105.842 3.574 10.440 1.00 0.00 N ATOM 0 H LYS A 51 102.792 6.412 7.868 1.00 0.00 H new ATOM 0 HA LYS A 51 104.197 8.488 9.079 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.892 5.534 8.779 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.632 6.619 9.939 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.715 6.746 11.264 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.638 6.348 9.940 1.00 0.00 H new ATOM 0 HD2 LYS A 51 102.817 4.474 11.537 1.00 0.00 H new ATOM 0 HD3 LYS A 51 103.406 4.014 9.952 1.00 0.00 H new ATOM 0 HE2 LYS A 51 105.447 5.129 11.824 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.773 3.574 12.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 106.557 3.012 10.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 105.278 2.949 9.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 106.315 4.293 9.856 1.00 0.00 H new ATOM 835 N LEU A 52 105.852 7.016 6.631 1.00 0.00 N ATOM 836 CA LEU A 52 106.969 7.156 5.702 1.00 0.00 C ATOM 837 C LEU A 52 106.933 8.501 4.987 1.00 0.00 C ATOM 838 O LEU A 52 107.900 9.262 5.021 1.00 0.00 O ATOM 839 CB LEU A 52 106.928 6.027 4.669 1.00 0.00 C ATOM 840 CG LEU A 52 107.902 6.180 3.500 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.333 6.252 4.009 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.737 5.035 2.509 1.00 0.00 C ATOM 0 H LEU A 52 105.281 6.185 6.475 1.00 0.00 H new ATOM 0 HA LEU A 52 107.893 7.100 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 52 107.138 5.085 5.175 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.916 5.956 4.271 1.00 0.00 H new ATOM 0 HG LEU A 52 107.675 7.111 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 52 110.014 6.361 3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.440 7.109 4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.572 5.338 4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.439 5.163 1.685 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.935 4.088 3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.718 5.034 2.121 1.00 0.00 H new ATOM 854 N ASN A 53 105.816 8.775 4.326 1.00 0.00 N ATOM 855 CA ASN A 53 105.643 10.011 3.574 1.00 0.00 C ATOM 856 C ASN A 53 106.011 11.228 4.410 1.00 0.00 C ATOM 857 O ASN A 53 106.838 12.042 4.001 1.00 0.00 O ATOM 858 CB ASN A 53 104.193 10.123 3.094 1.00 0.00 C ATOM 859 CG ASN A 53 103.974 11.285 2.148 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.871 11.674 1.400 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.773 11.844 2.180 1.00 0.00 N ATOM 0 H ASN A 53 105.009 8.152 4.296 1.00 0.00 H new ATOM 0 HA ASN A 53 106.313 9.983 2.715 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.908 9.196 2.596 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.537 10.235 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.560 12.631 1.567 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.061 11.487 2.817 1.00 0.00 H new ATOM 868 N ASP A 54 105.403 11.351 5.582 1.00 0.00 N ATOM 869 CA ASP A 54 105.681 12.476 6.465 1.00 0.00 C ATOM 870 C ASP A 54 107.182 12.616 6.720 1.00 0.00 C ATOM 871 O ASP A 54 107.738 13.710 6.623 1.00 0.00 O ATOM 872 CB ASP A 54 104.931 12.307 7.790 1.00 0.00 C ATOM 873 CG ASP A 54 104.533 13.634 8.405 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.518 14.213 7.963 1.00 0.00 O ATOM 875 OD2 ASP A 54 105.240 14.099 9.323 1.00 0.00 O ATOM 0 H ASP A 54 104.716 10.688 5.943 1.00 0.00 H new ATOM 0 HA ASP A 54 105.334 13.386 5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.038 11.705 7.624 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.559 11.759 8.492 1.00 0.00 H new ATOM 880 N ALA A 55 107.824 11.504 7.069 1.00 0.00 N ATOM 881 CA ALA A 55 109.255 11.495 7.367 1.00 0.00 C ATOM 882 C ALA A 55 110.133 11.831 6.156 1.00 0.00 C ATOM 883 O ALA A 55 111.161 12.492 6.302 1.00 0.00 O ATOM 884 CB ALA A 55 109.649 10.140 7.931 1.00 0.00 C ATOM 0 H ALA A 55 107.374 10.593 7.153 1.00 0.00 H new ATOM 0 HA ALA A 55 109.428 12.281 8.102 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.716 10.135 8.153 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.087 9.949 8.845 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.426 9.363 7.200 1.00 0.00 H new