USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 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 :FLIP amide:sc= -1.33! C(o=-12!,f=-3!) USER MOD Set 1.2: A 53 ASN :FLIP amide:sc= -1.71! C(o=-12!,f=-3!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.382 X(o=-0.38,f=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.839 F(o=-1.8!,f=-0.84) USER MOD Single : A 24 ASN : amide:sc= -1.95 K(o=-2,f=-4.6!) USER MOD Single : A 27 GLN :FLIP amide:sc= -4.06! C(o=-5.5!,f=-4.1!) USER MOD Single : A 29 ASN : amide:sc= -0.143 K(o=-0.14,f=-2.6!) USER MOD Single : A 33 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.46) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -38:sc= 0.222 USER MOD Single : A 41 GLN : amide:sc= -0.212 X(o=-0.21,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+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= 0.749 (180deg=0.739) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.144 1.271 0.585 1.00 0.00 N ATOM 182 CA GLN A 11 89.578 1.934 -0.641 1.00 0.00 C ATOM 183 C GLN A 11 90.271 3.253 -0.334 1.00 0.00 C ATOM 184 O GLN A 11 91.113 3.717 -1.105 1.00 0.00 O ATOM 185 CB GLN A 11 88.389 2.155 -1.591 1.00 0.00 C ATOM 186 CG GLN A 11 87.621 3.452 -1.364 1.00 0.00 C ATOM 187 CD GLN A 11 87.209 4.117 -2.663 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.571 5.264 -2.928 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.449 3.400 -3.481 1.00 0.00 N ATOM 0 HA GLN A 11 90.298 1.283 -1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 11 88.755 2.141 -2.618 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.699 1.318 -1.487 1.00 0.00 H new ATOM 0 HG2 GLN A 11 86.732 3.245 -0.768 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.239 4.140 -0.787 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.172 2.453 -3.221 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.141 3.796 -4.369 1.00 0.00 H new ATOM 198 N ASN A 12 89.916 3.853 0.798 1.00 0.00 N ATOM 199 CA ASN A 12 90.506 5.121 1.192 1.00 0.00 C ATOM 200 C ASN A 12 92.020 5.016 1.154 1.00 0.00 C ATOM 201 O ASN A 12 92.699 5.924 0.674 1.00 0.00 O ATOM 202 CB ASN A 12 90.039 5.516 2.595 1.00 0.00 C ATOM 203 CG ASN A 12 90.657 6.816 3.075 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.080 6.927 4.226 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.712 7.808 2.194 1.00 0.00 N ATOM 0 H ASN A 12 89.227 3.482 1.453 1.00 0.00 H new ATOM 0 HA ASN A 12 90.183 5.892 0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.953 5.612 2.598 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.291 4.719 3.295 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.117 8.705 2.461 1.00 0.00 H new ATOM 0 HD22 ASN A 12 90.350 7.673 1.250 1.00 0.00 H new ATOM 212 N ALA A 13 92.553 3.908 1.659 1.00 0.00 N ATOM 213 CA ALA A 13 93.993 3.715 1.668 1.00 0.00 C ATOM 214 C ALA A 13 94.564 3.871 0.265 1.00 0.00 C ATOM 215 O ALA A 13 95.632 4.443 0.085 1.00 0.00 O ATOM 216 CB ALA A 13 94.343 2.347 2.233 1.00 0.00 C ATOM 0 H ALA A 13 92.015 3.141 2.062 1.00 0.00 H new ATOM 0 HA ALA A 13 94.437 4.478 2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.425 2.219 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.969 2.268 3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.886 1.572 1.618 1.00 0.00 H new ATOM 222 N PHE A 14 93.854 3.348 -0.728 1.00 0.00 N ATOM 223 CA PHE A 14 94.310 3.417 -2.113 1.00 0.00 C ATOM 224 C PHE A 14 94.577 4.851 -2.549 1.00 0.00 C ATOM 225 O PHE A 14 95.679 5.183 -2.984 1.00 0.00 O ATOM 226 CB PHE A 14 93.250 2.803 -3.021 1.00 0.00 C ATOM 227 CG PHE A 14 93.658 2.728 -4.466 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.665 3.867 -5.255 1.00 0.00 C ATOM 229 CD2 PHE A 14 94.032 1.521 -5.035 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.038 3.805 -6.584 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.406 1.453 -6.365 1.00 0.00 C ATOM 232 CZ PHE A 14 94.409 2.597 -7.140 1.00 0.00 C ATOM 0 H PHE A 14 92.961 2.872 -0.601 1.00 0.00 H new ATOM 0 HA PHE A 14 95.246 2.864 -2.188 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.018 1.799 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.334 3.388 -2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.375 4.815 -4.826 1.00 0.00 H new ATOM 0 HD2 PHE A 14 94.031 0.624 -4.434 1.00 0.00 H new ATOM 0 HE1 PHE A 14 94.039 4.701 -7.187 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.695 0.507 -6.797 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.701 2.546 -8.179 1.00 0.00 H new ATOM 242 N TRP A 15 93.566 5.695 -2.429 1.00 0.00 N ATOM 243 CA TRP A 15 93.706 7.099 -2.815 1.00 0.00 C ATOM 244 C TRP A 15 94.765 7.786 -1.958 1.00 0.00 C ATOM 245 O TRP A 15 95.732 8.331 -2.478 1.00 0.00 O ATOM 246 CB TRP A 15 92.371 7.828 -2.698 1.00 0.00 C ATOM 247 CG TRP A 15 91.882 8.377 -4.004 1.00 0.00 C ATOM 248 CD1 TRP A 15 92.096 7.847 -5.244 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.104 9.564 -4.204 1.00 0.00 C ATOM 250 NE1 TRP A 15 91.498 8.629 -6.202 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.882 9.689 -5.589 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.571 10.532 -3.347 1.00 0.00 C ATOM 253 CZ2 TRP A 15 90.153 10.743 -6.135 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.847 11.578 -3.891 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.644 11.675 -5.273 1.00 0.00 C ATOM 0 H TRP A 15 92.645 5.441 -2.071 1.00 0.00 H new ATOM 0 HA TRP A 15 94.025 7.136 -3.857 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.624 7.143 -2.297 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.472 8.644 -1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 15 92.654 6.944 -5.443 1.00 0.00 H new ATOM 0 HE1 TRP A 15 91.510 8.450 -7.206 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.722 10.464 -2.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.995 10.821 -7.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.432 12.332 -3.239 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.073 12.503 -5.667 1.00 0.00 H new ATOM 266 N GLU A 16 94.581 7.741 -0.643 1.00 0.00 N ATOM 267 CA GLU A 16 95.523 8.341 0.306 1.00 0.00 C ATOM 268 C GLU A 16 96.940 7.817 0.081 1.00 0.00 C ATOM 269 O GLU A 16 97.925 8.516 0.339 1.00 0.00 O ATOM 270 CB GLU A 16 95.083 8.052 1.741 1.00 0.00 C ATOM 271 CG GLU A 16 95.513 9.116 2.737 1.00 0.00 C ATOM 272 CD GLU A 16 94.444 10.166 2.966 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.149 10.928 2.021 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.902 10.226 4.089 1.00 0.00 O ATOM 0 H GLU A 16 93.779 7.290 -0.202 1.00 0.00 H new ATOM 0 HA GLU A 16 95.526 9.418 0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 16 93.997 7.960 1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.492 7.090 2.051 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.760 8.641 3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 16 96.421 9.600 2.377 1.00 0.00 H new ATOM 281 N ILE A 17 97.020 6.619 -0.488 1.00 0.00 N ATOM 282 CA ILE A 17 98.302 6.030 -0.841 1.00 0.00 C ATOM 283 C ILE A 17 98.796 6.703 -2.112 1.00 0.00 C ATOM 284 O ILE A 17 99.977 7.000 -2.255 1.00 0.00 O ATOM 285 CB ILE A 17 98.224 4.492 -1.062 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.253 3.710 0.265 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.361 4.018 -1.958 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.925 4.428 1.413 1.00 0.00 C ATOM 0 H ILE A 17 96.212 6.039 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 17 98.988 6.190 -0.009 1.00 0.00 H new ATOM 0 HB ILE A 17 97.269 4.293 -1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 17 97.229 3.474 0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.764 2.762 0.100 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.287 2.940 -2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.294 4.516 -2.925 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.316 4.258 -1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.896 3.799 2.303 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.962 4.640 1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.402 5.363 1.613 1.00 0.00 H new ATOM 300 N LEU A 18 97.862 6.944 -3.027 1.00 0.00 N ATOM 301 CA LEU A 18 98.165 7.594 -4.295 1.00 0.00 C ATOM 302 C LEU A 18 98.276 9.099 -4.124 1.00 0.00 C ATOM 303 O LEU A 18 98.903 9.784 -4.933 1.00 0.00 O ATOM 304 CB LEU A 18 97.071 7.286 -5.322 1.00 0.00 C ATOM 305 CG LEU A 18 97.533 6.479 -6.534 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.235 5.210 -6.092 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.357 6.151 -7.441 1.00 0.00 C ATOM 0 H LEU A 18 96.880 6.695 -2.910 1.00 0.00 H new ATOM 0 HA LEU A 18 99.121 7.207 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.270 6.740 -4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.646 8.227 -5.671 1.00 0.00 H new ATOM 0 HG LEU A 18 98.241 7.085 -7.099 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.557 4.648 -6.969 1.00 0.00 H new ATOM 0 HD12 LEU A 18 99.104 5.467 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 18 97.549 4.601 -5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.708 5.576 -8.298 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.623 5.566 -6.887 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.897 7.076 -7.789 1.00 0.00 H new ATOM 319 N HIS A 19 97.673 9.609 -3.064 1.00 0.00 N ATOM 320 CA HIS A 19 97.710 11.025 -2.782 1.00 0.00 C ATOM 321 C HIS A 19 99.087 11.397 -2.280 1.00 0.00 C ATOM 322 O HIS A 19 99.798 12.175 -2.913 1.00 0.00 O ATOM 323 CB HIS A 19 96.647 11.376 -1.737 1.00 0.00 C ATOM 324 CG HIS A 19 96.603 12.828 -1.373 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.939 13.464 -0.225 1.00 0.00 N flip ATOM 326 CD2 HIS A 19 96.155 13.807 -2.234 1.00 0.00 C flip ATOM 327 CE1 HIS A 19 96.688 14.801 -0.412 1.00 0.00 C flip ATOM 328 NE2 HIS A 19 96.217 14.982 -1.632 1.00 0.00 N flip ATOM 0 H HIS A 19 97.151 9.057 -2.384 1.00 0.00 H new ATOM 0 HA HIS A 19 97.498 11.586 -3.692 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.669 11.077 -2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 19 96.832 10.792 -0.836 1.00 0.00 H new ATOM 0 HD2 HIS A 19 95.808 13.640 -3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 19 96.850 15.578 0.320 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.947 15.877 -2.041 1.00 0.00 H new ATOM 337 N LEU A 20 99.439 10.839 -1.120 1.00 0.00 N ATOM 338 CA LEU A 20 100.719 11.087 -0.459 1.00 0.00 C ATOM 339 C LEU A 20 101.679 11.999 -1.235 1.00 0.00 C ATOM 340 O LEU A 20 102.742 11.574 -1.718 1.00 0.00 O ATOM 341 CB LEU A 20 101.395 9.767 -0.088 1.00 0.00 C ATOM 342 CG LEU A 20 100.897 9.132 1.220 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.877 8.089 1.721 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.665 10.188 2.294 1.00 0.00 C ATOM 0 H LEU A 20 98.835 10.195 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 20 100.476 11.643 0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.244 9.057 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.469 9.935 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 20 99.945 8.645 1.006 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.503 7.654 2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.989 7.306 0.971 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.844 8.557 1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.313 9.707 3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.599 10.712 2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.917 10.901 1.948 1.00 0.00 H new ATOM 356 N PRO A 21 101.357 13.297 -1.318 1.00 0.00 N ATOM 357 CA PRO A 21 102.232 14.247 -1.977 1.00 0.00 C ATOM 358 C PRO A 21 103.544 14.292 -1.220 1.00 0.00 C ATOM 359 O PRO A 21 103.652 14.999 -0.224 1.00 0.00 O ATOM 360 CB PRO A 21 101.488 15.587 -1.874 1.00 0.00 C ATOM 361 CG PRO A 21 100.087 15.233 -1.500 1.00 0.00 C ATOM 362 CD PRO A 21 100.173 13.943 -0.734 1.00 0.00 C ATOM 0 HA PRO A 21 102.457 13.996 -3.014 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.944 16.233 -1.124 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.518 16.127 -2.820 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.636 16.018 -0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.464 15.119 -2.387 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.292 14.115 0.336 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.277 13.336 -0.862 1.00 0.00 H new ATOM 370 N ASN A 22 104.539 13.555 -1.728 1.00 0.00 N ATOM 371 CA ASN A 22 105.892 13.503 -1.126 1.00 0.00 C ATOM 372 C ASN A 22 106.366 12.070 -0.974 1.00 0.00 C ATOM 373 O ASN A 22 107.550 11.818 -0.749 1.00 0.00 O ATOM 374 CB ASN A 22 105.977 14.194 0.245 1.00 0.00 C ATOM 375 CG ASN A 22 105.175 13.494 1.323 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.691 12.375 1.801 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 104.114 13.961 1.736 1.00 0.00 N flip ATOM 0 H ASN A 22 104.438 12.978 -2.563 1.00 0.00 H new ATOM 0 HA ASN A 22 106.536 14.046 -1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 22 107.021 14.244 0.554 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.624 15.221 0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 22 103.750 14.828 1.340 1.00 0.00 H new ATOM 0 HD22 ASN A 22 103.599 13.481 2.474 1.00 0.00 H new ATOM 384 N LEU A 23 105.449 11.137 -1.138 1.00 0.00 N ATOM 385 CA LEU A 23 105.796 9.737 -1.063 1.00 0.00 C ATOM 386 C LEU A 23 106.240 9.305 -2.440 1.00 0.00 C ATOM 387 O LEU A 23 105.535 9.551 -3.419 1.00 0.00 O ATOM 388 CB LEU A 23 104.608 8.889 -0.591 1.00 0.00 C ATOM 389 CG LEU A 23 104.907 7.397 -0.404 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.915 7.188 0.713 1.00 0.00 C ATOM 391 CD2 LEU A 23 103.631 6.623 -0.109 1.00 0.00 C ATOM 0 H LEU A 23 104.464 11.324 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 23 106.595 9.592 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.247 9.293 0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 23 103.798 8.994 -1.312 1.00 0.00 H new ATOM 0 HG LEU A 23 105.333 7.021 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.113 6.123 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.843 7.705 0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 23 105.513 7.586 1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 23 103.868 5.567 0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.175 7.007 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 23 102.934 6.740 -0.939 1.00 0.00 H new ATOM 403 N ASN A 24 107.386 8.644 -2.535 1.00 0.00 N ATOM 404 CA ASN A 24 107.845 8.183 -3.833 1.00 0.00 C ATOM 405 C ASN A 24 106.700 7.412 -4.461 1.00 0.00 C ATOM 406 O ASN A 24 106.277 6.391 -3.923 1.00 0.00 O ATOM 407 CB ASN A 24 109.091 7.304 -3.693 1.00 0.00 C ATOM 408 CG ASN A 24 109.713 6.961 -5.033 1.00 0.00 C ATOM 409 OD1 ASN A 24 109.601 5.833 -5.511 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.375 7.936 -5.645 1.00 0.00 N ATOM 0 H ASN A 24 107.999 8.421 -1.751 1.00 0.00 H new ATOM 0 HA ASN A 24 108.129 9.026 -4.463 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.827 7.818 -3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.826 6.384 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 24 110.816 7.764 -6.549 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.443 8.857 -5.212 1.00 0.00 H new ATOM 417 N GLU A 25 106.154 7.910 -5.563 1.00 0.00 N ATOM 418 CA GLU A 25 105.020 7.263 -6.197 1.00 0.00 C ATOM 419 C GLU A 25 105.312 5.796 -6.510 1.00 0.00 C ATOM 420 O GLU A 25 104.396 4.979 -6.595 1.00 0.00 O ATOM 421 CB GLU A 25 104.622 8.067 -7.431 1.00 0.00 C ATOM 422 CG GLU A 25 105.588 7.924 -8.597 1.00 0.00 C ATOM 423 CD GLU A 25 106.813 8.805 -8.450 1.00 0.00 C ATOM 424 OE1 GLU A 25 106.671 10.042 -8.545 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.916 8.258 -8.240 1.00 0.00 O ATOM 0 H GLU A 25 106.478 8.756 -6.032 1.00 0.00 H new ATOM 0 HA GLU A 25 104.173 7.248 -5.511 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.630 7.752 -7.753 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.550 9.120 -7.159 1.00 0.00 H new ATOM 0 HG2 GLU A 25 105.901 6.883 -8.679 1.00 0.00 H new ATOM 0 HG3 GLU A 25 105.073 8.176 -9.524 1.00 0.00 H new ATOM 432 N GLU A 26 106.592 5.455 -6.607 1.00 0.00 N ATOM 433 CA GLU A 26 107.000 4.070 -6.822 1.00 0.00 C ATOM 434 C GLU A 26 106.777 3.304 -5.517 1.00 0.00 C ATOM 435 O GLU A 26 106.430 2.119 -5.508 1.00 0.00 O ATOM 436 CB GLU A 26 108.471 3.994 -7.235 1.00 0.00 C ATOM 437 CG GLU A 26 108.773 2.872 -8.214 1.00 0.00 C ATOM 438 CD GLU A 26 109.139 1.576 -7.519 1.00 0.00 C ATOM 439 OE1 GLU A 26 108.293 1.046 -6.768 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.271 1.090 -7.726 1.00 0.00 O ATOM 0 H GLU A 26 107.365 6.117 -6.540 1.00 0.00 H new ATOM 0 HA GLU A 26 106.409 3.631 -7.626 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.763 4.944 -7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.083 3.861 -6.343 1.00 0.00 H new ATOM 0 HG2 GLU A 26 107.904 2.706 -8.850 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.592 3.174 -8.866 1.00 0.00 H new ATOM 447 N GLN A 27 106.883 4.055 -4.422 1.00 0.00 N ATOM 448 CA GLN A 27 106.606 3.542 -3.093 1.00 0.00 C ATOM 449 C GLN A 27 105.097 3.460 -2.921 1.00 0.00 C ATOM 450 O GLN A 27 104.565 2.485 -2.392 1.00 0.00 O ATOM 451 CB GLN A 27 107.223 4.432 -2.014 1.00 0.00 C ATOM 452 CG GLN A 27 107.739 3.657 -0.813 1.00 0.00 C ATOM 453 CD GLN A 27 109.184 3.983 -0.483 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.426 5.205 -0.024 1.00 0.00 O flip ATOM 455 NE2 GLN A 27 110.072 3.144 -0.639 1.00 0.00 N flip ATOM 0 H GLN A 27 107.164 5.035 -4.437 1.00 0.00 H new ATOM 0 HA GLN A 27 107.052 2.553 -2.984 1.00 0.00 H new ATOM 0 HB2 GLN A 27 108.044 5.002 -2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.478 5.153 -1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 27 107.114 3.878 0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 27 107.647 2.589 -1.008 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.840 2.216 -0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 27 111.039 3.377 -0.413 1.00 0.00 H new ATOM 464 N ARG A 28 104.412 4.505 -3.404 1.00 0.00 N ATOM 465 CA ARG A 28 102.958 4.571 -3.340 1.00 0.00 C ATOM 466 C ARG A 28 102.367 3.358 -4.046 1.00 0.00 C ATOM 467 O ARG A 28 101.592 2.606 -3.457 1.00 0.00 O ATOM 468 CB ARG A 28 102.438 5.872 -3.980 1.00 0.00 C ATOM 469 CG ARG A 28 102.988 7.137 -3.330 1.00 0.00 C ATOM 470 CD ARG A 28 101.977 8.283 -3.328 1.00 0.00 C ATOM 471 NE ARG A 28 102.564 9.536 -3.797 1.00 0.00 N ATOM 472 CZ ARG A 28 102.698 9.857 -5.082 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.295 9.018 -6.029 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.236 11.021 -5.421 1.00 0.00 N ATOM 0 H ARG A 28 104.849 5.315 -3.843 1.00 0.00 H new ATOM 0 HA ARG A 28 102.650 4.568 -2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.698 5.875 -5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.350 5.887 -3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 28 103.283 6.915 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.887 7.452 -3.859 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.131 8.020 -3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.588 8.421 -2.319 1.00 0.00 H new ATOM 0 HE ARG A 28 102.890 10.204 -3.099 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.880 8.122 -5.774 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.400 9.270 -7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.547 11.669 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.339 11.268 -6.405 1.00 0.00 H new ATOM 488 N ASN A 29 102.754 3.162 -5.308 1.00 0.00 N ATOM 489 CA ASN A 29 102.275 2.029 -6.089 1.00 0.00 C ATOM 490 C ASN A 29 102.577 0.718 -5.373 1.00 0.00 C ATOM 491 O ASN A 29 101.696 -0.129 -5.213 1.00 0.00 O ATOM 492 CB ASN A 29 102.923 2.027 -7.475 1.00 0.00 C ATOM 493 CG ASN A 29 102.189 1.135 -8.455 1.00 0.00 C ATOM 494 OD1 ASN A 29 100.965 1.195 -8.570 1.00 0.00 O ATOM 495 ND2 ASN A 29 102.935 0.299 -9.169 1.00 0.00 N ATOM 0 H ASN A 29 103.398 3.775 -5.808 1.00 0.00 H new ATOM 0 HA ASN A 29 101.195 2.124 -6.203 1.00 0.00 H new ATOM 0 HB2 ASN A 29 102.947 3.045 -7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 29 103.957 1.694 -7.389 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.496 -0.326 -9.845 1.00 0.00 H new ATOM 0 HD22 ASN A 29 103.947 0.283 -9.041 1.00 0.00 H new ATOM 502 N GLY A 30 103.822 0.561 -4.924 1.00 0.00 N ATOM 503 CA GLY A 30 104.195 -0.648 -4.212 1.00 0.00 C ATOM 504 C GLY A 30 103.272 -0.905 -3.037 1.00 0.00 C ATOM 505 O GLY A 30 102.931 -2.053 -2.731 1.00 0.00 O ATOM 0 H GLY A 30 104.571 1.243 -5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.164 -1.498 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.222 -0.561 -3.858 1.00 0.00 H new ATOM 509 N PHE A 31 102.856 0.180 -2.391 1.00 0.00 N ATOM 510 CA PHE A 31 101.955 0.100 -1.251 1.00 0.00 C ATOM 511 C PHE A 31 100.589 -0.417 -1.689 1.00 0.00 C ATOM 512 O PHE A 31 99.922 -1.144 -0.954 1.00 0.00 O ATOM 513 CB PHE A 31 101.819 1.476 -0.590 1.00 0.00 C ATOM 514 CG PHE A 31 102.690 1.642 0.622 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.675 0.690 1.626 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.527 2.742 0.759 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.472 0.823 2.743 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.329 2.882 1.876 1.00 0.00 C ATOM 519 CZ PHE A 31 104.303 1.922 2.870 1.00 0.00 C ATOM 0 H PHE A 31 103.132 1.130 -2.641 1.00 0.00 H new ATOM 0 HA PHE A 31 102.371 -0.598 -0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.071 2.247 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.779 1.633 -0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.029 -0.170 1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.551 3.495 -0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.448 0.071 3.518 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.976 3.741 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.929 2.029 3.743 1.00 0.00 H new ATOM 529 N ILE A 32 100.181 -0.040 -2.898 1.00 0.00 N ATOM 530 CA ILE A 32 98.893 -0.475 -3.432 1.00 0.00 C ATOM 531 C ILE A 32 98.893 -1.971 -3.690 1.00 0.00 C ATOM 532 O ILE A 32 97.931 -2.659 -3.377 1.00 0.00 O ATOM 533 CB ILE A 32 98.519 0.225 -4.756 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.070 1.646 -4.817 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.008 0.238 -4.934 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.779 2.335 -6.129 1.00 0.00 C ATOM 0 H ILE A 32 100.719 0.561 -3.522 1.00 0.00 H new ATOM 0 HA ILE A 32 98.159 -0.206 -2.672 1.00 0.00 H new ATOM 0 HB ILE A 32 98.972 -0.341 -5.570 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.642 2.231 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.148 1.619 -4.658 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.756 0.734 -5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.635 -0.786 -4.954 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.549 0.775 -4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.196 3.342 -6.111 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.230 1.770 -6.945 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.701 2.391 -6.279 1.00 0.00 H new ATOM 548 N GLN A 33 99.977 -2.466 -4.276 1.00 0.00 N ATOM 549 CA GLN A 33 100.086 -3.893 -4.589 1.00 0.00 C ATOM 550 C GLN A 33 100.052 -4.735 -3.318 1.00 0.00 C ATOM 551 O GLN A 33 99.288 -5.700 -3.219 1.00 0.00 O ATOM 552 CB GLN A 33 101.367 -4.208 -5.382 1.00 0.00 C ATOM 553 CG GLN A 33 102.175 -2.989 -5.801 1.00 0.00 C ATOM 554 CD GLN A 33 103.397 -3.353 -6.621 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.271 -4.089 -6.161 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.464 -2.840 -7.843 1.00 0.00 N ATOM 0 H GLN A 33 100.789 -1.909 -4.544 1.00 0.00 H new ATOM 0 HA GLN A 33 99.227 -4.147 -5.210 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.001 -4.856 -4.778 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.095 -4.771 -6.275 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.540 -2.318 -6.380 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.489 -2.442 -4.912 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.717 -2.235 -8.184 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.262 -3.051 -8.442 1.00 0.00 H new ATOM 565 N SER A 34 100.877 -4.367 -2.343 1.00 0.00 N ATOM 566 CA SER A 34 100.929 -5.098 -1.083 1.00 0.00 C ATOM 567 C SER A 34 99.572 -5.062 -0.384 1.00 0.00 C ATOM 568 O SER A 34 99.103 -6.073 0.138 1.00 0.00 O ATOM 569 CB SER A 34 102.015 -4.514 -0.174 1.00 0.00 C ATOM 570 OG SER A 34 103.202 -5.285 -0.237 1.00 0.00 O ATOM 0 H SER A 34 101.514 -3.573 -2.400 1.00 0.00 H new ATOM 0 HA SER A 34 101.176 -6.138 -1.297 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.229 -3.487 -0.471 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.654 -4.480 0.854 1.00 0.00 H new ATOM 0 HG SER A 34 103.880 -4.890 0.351 1.00 0.00 H new ATOM 576 N LEU A 35 98.937 -3.896 -0.406 1.00 0.00 N ATOM 577 CA LEU A 35 97.617 -3.718 0.192 1.00 0.00 C ATOM 578 C LEU A 35 96.530 -4.337 -0.684 1.00 0.00 C ATOM 579 O LEU A 35 95.513 -4.814 -0.187 1.00 0.00 O ATOM 580 CB LEU A 35 97.322 -2.226 0.390 1.00 0.00 C ATOM 581 CG LEU A 35 95.840 -1.878 0.539 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.245 -2.624 1.725 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.647 -0.373 0.686 1.00 0.00 C ATOM 0 H LEU A 35 99.318 -3.053 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 35 97.617 -4.222 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.853 -1.880 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.726 -1.675 -0.459 1.00 0.00 H new ATOM 0 HG LEU A 35 95.316 -2.191 -0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.190 -2.369 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.346 -3.698 1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.773 -2.340 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.585 -0.151 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.180 -0.023 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.038 0.132 -0.197 1.00 0.00 H new ATOM 595 N LYS A 36 96.736 -4.277 -1.996 1.00 0.00 N ATOM 596 CA LYS A 36 95.759 -4.778 -2.954 1.00 0.00 C ATOM 597 C LYS A 36 95.712 -6.296 -3.032 1.00 0.00 C ATOM 598 O LYS A 36 94.685 -6.850 -3.423 1.00 0.00 O ATOM 599 CB LYS A 36 96.027 -4.208 -4.349 1.00 0.00 C ATOM 600 CG LYS A 36 94.989 -4.617 -5.382 1.00 0.00 C ATOM 601 CD LYS A 36 93.623 -4.031 -5.061 1.00 0.00 C ATOM 602 CE LYS A 36 92.536 -4.638 -5.935 1.00 0.00 C ATOM 603 NZ LYS A 36 91.447 -3.663 -6.226 1.00 0.00 N ATOM 0 H LYS A 36 97.576 -3.884 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 36 94.788 -4.442 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.058 -3.120 -4.288 1.00 0.00 H new ATOM 0 HB3 LYS A 36 97.011 -4.537 -4.684 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.306 -4.283 -6.370 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.920 -5.704 -5.420 1.00 0.00 H new ATOM 0 HD2 LYS A 36 93.388 -4.207 -4.011 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.646 -2.951 -5.205 1.00 0.00 H new ATOM 0 HE2 LYS A 36 92.974 -4.983 -6.872 1.00 0.00 H new ATOM 0 HE3 LYS A 36 92.117 -5.513 -5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 90.726 -4.116 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 91.012 -3.352 -5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 91.842 -2.840 -6.723 1.00 0.00 H new ATOM 617 N ASP A 37 96.775 -6.992 -2.633 1.00 0.00 N ATOM 618 CA ASP A 37 96.754 -8.447 -2.647 1.00 0.00 C ATOM 619 C ASP A 37 96.223 -8.986 -1.318 1.00 0.00 C ATOM 620 O ASP A 37 95.917 -10.172 -1.194 1.00 0.00 O ATOM 621 CB ASP A 37 98.157 -8.993 -2.916 1.00 0.00 C ATOM 622 CG ASP A 37 98.513 -8.967 -4.390 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.352 -7.900 -5.021 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.950 -10.012 -4.914 1.00 0.00 O ATOM 0 H ASP A 37 97.646 -6.578 -2.302 1.00 0.00 H new ATOM 0 HA ASP A 37 96.090 -8.777 -3.446 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.886 -8.405 -2.358 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.223 -10.016 -2.547 1.00 0.00 H new ATOM 629 N ASP A 38 96.139 -8.101 -0.322 1.00 0.00 N ATOM 630 CA ASP A 38 95.671 -8.472 1.009 1.00 0.00 C ATOM 631 C ASP A 38 94.922 -7.313 1.667 1.00 0.00 C ATOM 632 O ASP A 38 95.473 -6.225 1.825 1.00 0.00 O ATOM 633 CB ASP A 38 96.860 -8.865 1.886 1.00 0.00 C ATOM 634 CG ASP A 38 96.533 -9.993 2.844 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.015 -11.032 2.384 1.00 0.00 O ATOM 636 OD2 ASP A 38 96.796 -9.838 4.055 1.00 0.00 O ATOM 0 H ASP A 38 96.391 -7.117 -0.417 1.00 0.00 H new ATOM 0 HA ASP A 38 94.990 -9.317 0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.692 -9.164 1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.190 -7.995 2.454 1.00 0.00 H new ATOM 641 N PRO A 39 93.659 -7.528 2.070 1.00 0.00 N ATOM 642 CA PRO A 39 92.857 -6.492 2.717 1.00 0.00 C ATOM 643 C PRO A 39 93.144 -6.388 4.212 1.00 0.00 C ATOM 644 O PRO A 39 92.973 -5.328 4.817 1.00 0.00 O ATOM 645 CB PRO A 39 91.431 -6.982 2.481 1.00 0.00 C ATOM 646 CG PRO A 39 91.544 -8.468 2.484 1.00 0.00 C ATOM 647 CD PRO A 39 92.913 -8.795 1.936 1.00 0.00 C ATOM 0 HA PRO A 39 93.061 -5.497 2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.757 -6.633 3.263 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.037 -6.615 1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.425 -8.864 3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.763 -8.918 1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.387 -9.600 2.498 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.861 -9.120 0.897 1.00 0.00 H new ATOM 655 N SER A 40 93.618 -7.487 4.793 1.00 0.00 N ATOM 656 CA SER A 40 93.954 -7.519 6.212 1.00 0.00 C ATOM 657 C SER A 40 95.187 -6.666 6.495 1.00 0.00 C ATOM 658 O SER A 40 95.451 -6.298 7.639 1.00 0.00 O ATOM 659 CB SER A 40 94.197 -8.958 6.670 1.00 0.00 C ATOM 660 OG SER A 40 95.317 -9.522 6.013 1.00 0.00 O ATOM 0 H SER A 40 93.778 -8.367 4.302 1.00 0.00 H new ATOM 0 HA SER A 40 93.112 -7.108 6.769 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.357 -8.977 7.748 1.00 0.00 H new ATOM 0 HB3 SER A 40 93.312 -9.561 6.468 1.00 0.00 H new ATOM 0 HG SER A 40 95.339 -9.215 5.082 1.00 0.00 H new ATOM 666 N GLN A 41 95.935 -6.354 5.442 1.00 0.00 N ATOM 667 CA GLN A 41 97.138 -5.544 5.568 1.00 0.00 C ATOM 668 C GLN A 41 96.810 -4.054 5.511 1.00 0.00 C ATOM 669 O GLN A 41 97.661 -3.219 5.815 1.00 0.00 O ATOM 670 CB GLN A 41 98.126 -5.897 4.456 1.00 0.00 C ATOM 671 CG GLN A 41 98.860 -7.209 4.685 1.00 0.00 C ATOM 672 CD GLN A 41 100.253 -7.007 5.250 1.00 0.00 C ATOM 673 OE1 GLN A 41 101.251 -7.201 4.556 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.327 -6.614 6.517 1.00 0.00 N ATOM 0 H GLN A 41 95.727 -6.652 4.489 1.00 0.00 H new ATOM 0 HA GLN A 41 97.588 -5.759 6.537 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.589 -5.952 3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.857 -5.094 4.363 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.281 -7.830 5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.929 -7.752 3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 41 99.474 -6.465 7.055 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.237 -6.461 6.951 1.00 0.00 H new ATOM 683 N SER A 42 95.577 -3.724 5.114 1.00 0.00 N ATOM 684 CA SER A 42 95.142 -2.327 5.007 1.00 0.00 C ATOM 685 C SER A 42 95.729 -1.441 6.109 1.00 0.00 C ATOM 686 O SER A 42 96.110 -0.301 5.853 1.00 0.00 O ATOM 687 CB SER A 42 93.616 -2.237 5.043 1.00 0.00 C ATOM 688 OG SER A 42 93.132 -1.387 4.017 1.00 0.00 O ATOM 0 H SER A 42 94.862 -4.406 4.861 1.00 0.00 H new ATOM 0 HA SER A 42 95.514 -1.959 4.051 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.187 -3.232 4.928 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.293 -1.861 6.014 1.00 0.00 H new ATOM 0 HG SER A 42 92.154 -1.347 4.060 1.00 0.00 H new ATOM 694 N ALA A 43 95.790 -1.958 7.330 1.00 0.00 N ATOM 695 CA ALA A 43 96.319 -1.190 8.456 1.00 0.00 C ATOM 696 C ALA A 43 97.840 -1.059 8.394 1.00 0.00 C ATOM 697 O ALA A 43 98.390 0.023 8.613 1.00 0.00 O ATOM 698 CB ALA A 43 95.900 -1.829 9.771 1.00 0.00 C ATOM 0 H ALA A 43 95.482 -2.901 7.568 1.00 0.00 H new ATOM 0 HA ALA A 43 95.901 -0.186 8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.300 -1.248 10.602 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.812 -1.851 9.834 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.287 -2.847 9.821 1.00 0.00 H new ATOM 704 N ASN A 44 98.514 -2.165 8.099 1.00 0.00 N ATOM 705 CA ASN A 44 99.971 -2.178 8.015 1.00 0.00 C ATOM 706 C ASN A 44 100.456 -1.360 6.825 1.00 0.00 C ATOM 707 O ASN A 44 101.524 -0.748 6.871 1.00 0.00 O ATOM 708 CB ASN A 44 100.477 -3.618 7.901 1.00 0.00 C ATOM 709 CG ASN A 44 101.987 -3.699 7.781 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.716 -3.337 8.705 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.465 -4.177 6.637 1.00 0.00 N ATOM 0 H ASN A 44 98.074 -3.066 7.914 1.00 0.00 H new ATOM 0 HA ASN A 44 100.369 -1.728 8.924 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.155 -4.182 8.776 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.021 -4.091 7.031 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.472 -4.255 6.498 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.824 -4.466 5.898 1.00 0.00 H new ATOM 718 N LEU A 45 99.667 -1.361 5.761 1.00 0.00 N ATOM 719 CA LEU A 45 100.010 -0.630 4.551 1.00 0.00 C ATOM 720 C LEU A 45 99.751 0.863 4.715 1.00 0.00 C ATOM 721 O LEU A 45 100.601 1.689 4.385 1.00 0.00 O ATOM 722 CB LEU A 45 99.209 -1.176 3.369 1.00 0.00 C ATOM 723 CG LEU A 45 99.748 -2.472 2.756 1.00 0.00 C ATOM 724 CD1 LEU A 45 100.675 -2.151 1.600 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.468 -3.316 3.800 1.00 0.00 C ATOM 0 H LEU A 45 98.780 -1.863 5.712 1.00 0.00 H new ATOM 0 HA LEU A 45 101.074 -0.767 4.361 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.183 -1.347 3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.174 -0.413 2.592 1.00 0.00 H new ATOM 0 HG LEU A 45 98.904 -3.053 2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.054 -3.078 1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 45 100.128 -1.594 0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.510 -1.550 1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.840 -4.230 3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.305 -2.751 4.211 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.775 -3.572 4.602 1.00 0.00 H new ATOM 737 N LEU A 46 98.571 1.204 5.223 1.00 0.00 N ATOM 738 CA LEU A 46 98.207 2.600 5.421 1.00 0.00 C ATOM 739 C LEU A 46 99.179 3.294 6.371 1.00 0.00 C ATOM 740 O LEU A 46 99.800 4.293 6.010 1.00 0.00 O ATOM 741 CB LEU A 46 96.776 2.714 5.956 1.00 0.00 C ATOM 742 CG LEU A 46 95.905 3.757 5.255 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.442 3.562 5.621 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.363 5.161 5.615 1.00 0.00 C ATOM 0 H LEU A 46 97.854 0.535 5.504 1.00 0.00 H new ATOM 0 HA LEU A 46 98.262 3.098 4.453 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.293 1.741 5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.819 2.954 7.018 1.00 0.00 H new ATOM 0 HG LEU A 46 96.010 3.627 4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.837 4.313 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 46 94.119 2.567 5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.320 3.666 6.699 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.732 5.891 5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.287 5.303 6.693 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.398 5.297 5.303 1.00 0.00 H new ATOM 756 N ALA A 47 99.310 2.768 7.588 1.00 0.00 N ATOM 757 CA ALA A 47 100.207 3.358 8.576 1.00 0.00 C ATOM 758 C ALA A 47 101.630 3.484 8.042 1.00 0.00 C ATOM 759 O ALA A 47 102.242 4.547 8.134 1.00 0.00 O ATOM 760 CB ALA A 47 100.192 2.537 9.856 1.00 0.00 C ATOM 0 H ALA A 47 98.809 1.940 7.911 1.00 0.00 H new ATOM 0 HA ALA A 47 99.847 4.364 8.793 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.865 2.988 10.585 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.181 2.514 10.262 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.519 1.520 9.640 1.00 0.00 H new ATOM 766 N GLU A 48 102.156 2.392 7.497 1.00 0.00 N ATOM 767 CA GLU A 48 103.516 2.380 6.963 1.00 0.00 C ATOM 768 C GLU A 48 103.714 3.479 5.926 1.00 0.00 C ATOM 769 O GLU A 48 104.730 4.176 5.933 1.00 0.00 O ATOM 770 CB GLU A 48 103.827 1.019 6.338 1.00 0.00 C ATOM 771 CG GLU A 48 104.171 -0.055 7.357 1.00 0.00 C ATOM 772 CD GLU A 48 105.591 0.066 7.876 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.528 0.057 7.050 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.765 0.170 9.108 1.00 0.00 O ATOM 0 H GLU A 48 101.662 1.503 7.413 1.00 0.00 H new ATOM 0 HA GLU A 48 104.200 2.564 7.791 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.967 0.692 5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.660 1.129 5.644 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.476 0.008 8.194 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.036 -1.037 6.904 1.00 0.00 H new ATOM 781 N ALA A 49 102.741 3.631 5.039 1.00 0.00 N ATOM 782 CA ALA A 49 102.813 4.644 3.997 1.00 0.00 C ATOM 783 C ALA A 49 102.601 6.042 4.565 1.00 0.00 C ATOM 784 O ALA A 49 103.185 7.010 4.083 1.00 0.00 O ATOM 785 CB ALA A 49 101.789 4.354 2.909 1.00 0.00 C ATOM 0 H ALA A 49 101.892 3.065 5.020 1.00 0.00 H new ATOM 0 HA ALA A 49 103.812 4.608 3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.853 5.119 2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.991 3.377 2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.788 4.358 3.341 1.00 0.00 H new ATOM 791 N LYS A 50 101.755 6.145 5.584 1.00 0.00 N ATOM 792 CA LYS A 50 101.461 7.435 6.198 1.00 0.00 C ATOM 793 C LYS A 50 102.627 7.944 7.036 1.00 0.00 C ATOM 794 O LYS A 50 102.873 9.147 7.082 1.00 0.00 O ATOM 795 CB LYS A 50 100.197 7.352 7.056 1.00 0.00 C ATOM 796 CG LYS A 50 98.912 7.200 6.252 1.00 0.00 C ATOM 797 CD LYS A 50 98.782 8.270 5.178 1.00 0.00 C ATOM 798 CE LYS A 50 98.653 9.659 5.782 1.00 0.00 C ATOM 799 NZ LYS A 50 97.276 9.923 6.285 1.00 0.00 N ATOM 0 H LYS A 50 101.263 5.355 6.001 1.00 0.00 H new ATOM 0 HA LYS A 50 101.296 8.145 5.388 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.288 6.507 7.739 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.126 8.251 7.669 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.890 6.215 5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.055 7.255 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 50 99.653 8.237 4.524 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.910 8.060 4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 50 99.365 9.766 6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 50 98.915 10.406 5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 97.231 10.880 6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 96.599 9.847 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.035 9.226 7.019 1.00 0.00 H new ATOM 813 N LYS A 51 103.365 7.044 7.684 1.00 0.00 N ATOM 814 CA LYS A 51 104.512 7.462 8.482 1.00 0.00 C ATOM 815 C LYS A 51 105.702 7.741 7.575 1.00 0.00 C ATOM 816 O LYS A 51 106.438 8.707 7.776 1.00 0.00 O ATOM 817 CB LYS A 51 104.876 6.408 9.535 1.00 0.00 C ATOM 818 CG LYS A 51 104.975 4.988 9.001 1.00 0.00 C ATOM 819 CD LYS A 51 104.481 3.981 10.028 1.00 0.00 C ATOM 820 CE LYS A 51 105.585 3.586 10.996 1.00 0.00 C ATOM 821 NZ LYS A 51 105.579 2.125 11.282 1.00 0.00 N ATOM 0 H LYS A 51 103.193 6.039 7.672 1.00 0.00 H new ATOM 0 HA LYS A 51 104.243 8.377 9.010 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.830 6.679 9.987 1.00 0.00 H new ATOM 0 HB3 LYS A 51 104.129 6.433 10.328 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.388 4.898 8.087 1.00 0.00 H new ATOM 0 HG3 LYS A 51 106.009 4.766 8.738 1.00 0.00 H new ATOM 0 HD2 LYS A 51 103.644 4.406 10.582 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.108 3.093 9.518 1.00 0.00 H new ATOM 0 HE2 LYS A 51 106.551 3.870 10.579 1.00 0.00 H new ATOM 0 HE3 LYS A 51 105.465 4.138 11.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 106.387 1.887 11.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 104.694 1.869 11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.651 1.596 10.389 1.00 0.00 H new ATOM 835 N LEU A 52 105.872 6.895 6.561 1.00 0.00 N ATOM 836 CA LEU A 52 106.959 7.061 5.605 1.00 0.00 C ATOM 837 C LEU A 52 106.855 8.431 4.944 1.00 0.00 C ATOM 838 O LEU A 52 107.824 9.182 4.892 1.00 0.00 O ATOM 839 CB LEU A 52 106.912 5.951 4.547 1.00 0.00 C ATOM 840 CG LEU A 52 107.770 6.195 3.301 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.201 6.547 3.686 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.742 4.975 2.388 1.00 0.00 C ATOM 0 H LEU A 52 105.271 6.090 6.382 1.00 0.00 H new ATOM 0 HA LEU A 52 107.911 6.992 6.131 1.00 0.00 H new ATOM 0 HB2 LEU A 52 107.231 5.017 5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.877 5.814 4.234 1.00 0.00 H new ATOM 0 HG LEU A 52 107.350 7.042 2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.789 6.715 2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.202 7.452 4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.637 5.726 4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.356 5.165 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.133 4.110 2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.716 4.776 2.078 1.00 0.00 H new ATOM 854 N ASN A 53 105.661 8.746 4.455 1.00 0.00 N ATOM 855 CA ASN A 53 105.399 10.027 3.809 1.00 0.00 C ATOM 856 C ASN A 53 105.763 11.184 4.739 1.00 0.00 C ATOM 857 O ASN A 53 106.264 12.220 4.300 1.00 0.00 O ATOM 858 CB ASN A 53 103.915 10.098 3.400 1.00 0.00 C ATOM 859 CG ASN A 53 103.106 11.096 4.213 1.00 0.00 C ATOM 860 OD1 ASN A 53 102.941 12.301 3.679 1.00 0.00 O flip ATOM 861 ND2 ASN A 53 102.633 10.785 5.305 1.00 0.00 N flip ATOM 0 H ASN A 53 104.852 8.126 4.494 1.00 0.00 H new ATOM 0 HA ASN A 53 106.018 10.113 2.916 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.850 10.364 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.470 9.109 3.507 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.784 9.848 5.678 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.090 11.464 5.838 1.00 0.00 H new ATOM 868 N ASP A 54 105.525 10.990 6.028 1.00 0.00 N ATOM 869 CA ASP A 54 105.829 11.999 7.031 1.00 0.00 C ATOM 870 C ASP A 54 107.324 12.043 7.335 1.00 0.00 C ATOM 871 O ASP A 54 107.855 13.078 7.737 1.00 0.00 O ATOM 872 CB ASP A 54 105.032 11.730 8.310 1.00 0.00 C ATOM 873 CG ASP A 54 104.084 12.865 8.649 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.127 13.091 7.878 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.301 13.530 9.684 1.00 0.00 O ATOM 0 H ASP A 54 105.118 10.134 6.406 1.00 0.00 H new ATOM 0 HA ASP A 54 105.540 12.971 6.632 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.463 10.807 8.193 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.722 11.576 9.140 1.00 0.00 H new ATOM 880 N ALA A 55 107.999 10.915 7.132 1.00 0.00 N ATOM 881 CA ALA A 55 109.433 10.828 7.376 1.00 0.00 C ATOM 882 C ALA A 55 110.231 11.330 6.174 1.00 0.00 C ATOM 883 O ALA A 55 111.309 11.905 6.328 1.00 0.00 O ATOM 884 CB ALA A 55 109.825 9.394 7.710 1.00 0.00 C ATOM 0 H ALA A 55 107.575 10.049 6.799 1.00 0.00 H new ATOM 0 HA ALA A 55 109.669 11.468 8.226 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.899 9.343 7.890 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.291 9.070 8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.566 8.742 6.876 1.00 0.00 H new