USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 343 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 41 GLN : amide:sc= -1.66! C(o=-2.4!,f=-7.1!) USER MOD Set 1.2: A 44 ASN : amide:sc= -0.735! C(o=-2.4!,f=-4.1!) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.876! C(o=-1.5!,f=-2.5!) USER MOD Set 2.2: A 33 GLN : amide:sc= -0.581! K(o=-1.5!,f=-2) USER MOD Single : A 11 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.12) USER MOD Single : A 12 ASN : amide:sc= -1.95! K(o=-2!,f=-0.15) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc=-0.00474 K(o=-0.0047,f=-1.8!) USER MOD Single : A 24 ASN : amide:sc= -7.73! C(o=-7.7!,f=-1.2!) USER MOD Single : A 27 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.4) 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 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -1.02 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -2.79 K(o=-2.8,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -6.770 -2.417 71.366 1.00 23.31 N ATOM 168 CA GLN A 11 -6.290 -3.615 72.045 1.00 35.21 C ATOM 169 C GLN A 11 -6.672 -4.871 71.267 1.00 31.32 C ATOM 170 O GLN A 11 -5.891 -5.820 71.180 1.00 14.42 O ATOM 171 CB GLN A 11 -6.880 -3.679 73.459 1.00 43.44 C ATOM 172 CG GLN A 11 -6.222 -4.811 74.255 1.00 25.43 C ATOM 173 CD GLN A 11 -4.793 -4.426 74.625 1.00 5.02 C ATOM 174 OE1 GLN A 11 -4.582 -3.470 75.372 1.00 45.33 O ATOM 175 NE2 GLN A 11 -3.795 -5.115 74.144 1.00 62.12 N ATOM 0 HA GLN A 11 -5.203 -3.566 72.105 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -6.725 -2.728 73.969 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -7.957 -3.840 73.405 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.798 -5.014 75.158 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -6.219 -5.728 73.665 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -3.973 -5.906 73.526 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -2.837 -4.862 74.386 1.00 62.12 H new ATOM 184 N ASN A 12 -7.875 -4.874 70.700 1.00 13.41 N ATOM 185 CA ASN A 12 -8.334 -6.024 69.935 1.00 72.10 C ATOM 186 C ASN A 12 -7.365 -6.341 68.804 1.00 64.04 C ATOM 187 O ASN A 12 -7.113 -7.507 68.492 1.00 71.12 O ATOM 188 CB ASN A 12 -9.721 -5.744 69.354 1.00 65.50 C ATOM 189 CG ASN A 12 -10.312 -7.020 68.763 1.00 14.44 C ATOM 190 OD1 ASN A 12 -11.358 -6.978 68.117 1.00 30.24 O ATOM 191 ND2 ASN A 12 -9.701 -8.160 68.944 1.00 22.34 N ATOM 0 H ASN A 12 -8.540 -4.103 70.755 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.384 -6.882 70.605 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.378 -5.357 70.133 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.652 -4.976 68.584 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -10.091 -9.016 68.550 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -8.834 -8.194 69.480 1.00 22.34 H new ATOM 198 N ALA A 13 -6.833 -5.293 68.184 1.00 31.21 N ATOM 199 CA ALA A 13 -5.907 -5.479 67.079 1.00 71.52 C ATOM 200 C ALA A 13 -4.649 -6.202 67.532 1.00 24.53 C ATOM 201 O ALA A 13 -4.096 -7.013 66.793 1.00 54.55 O ATOM 202 CB ALA A 13 -5.530 -4.115 66.489 1.00 63.24 C ATOM 0 H ALA A 13 -7.025 -4.321 68.425 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.398 -6.089 66.321 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.836 -4.256 65.661 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.428 -3.614 66.128 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.058 -3.504 67.258 1.00 63.24 H new ATOM 208 N PHE A 14 -4.199 -5.907 68.746 1.00 65.22 N ATOM 209 CA PHE A 14 -2.997 -6.551 69.260 1.00 35.44 C ATOM 210 C PHE A 14 -3.112 -8.060 69.315 1.00 4.41 C ATOM 211 O PHE A 14 -2.183 -8.776 68.939 1.00 71.43 O ATOM 212 CB PHE A 14 -2.745 -6.073 70.689 1.00 55.01 C ATOM 213 CG PHE A 14 -1.453 -6.669 71.201 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.234 -6.026 70.962 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.485 -7.872 71.934 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.957 -6.582 71.449 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.295 -8.422 72.419 1.00 42.42 C ATOM 218 CZ PHE A 14 0.926 -7.780 72.177 1.00 2.31 C ATOM 0 H PHE A 14 -4.638 -5.240 69.381 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.188 -6.285 68.579 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.691 -4.985 70.715 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.574 -6.367 71.333 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.210 -5.102 70.403 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.426 -8.368 72.121 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.899 -6.087 71.263 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.317 -9.344 72.981 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.844 -8.208 72.551 1.00 2.31 H new ATOM 228 N TRP A 15 -4.225 -8.539 69.834 1.00 12.23 N ATOM 229 CA TRP A 15 -4.393 -9.967 69.982 1.00 25.15 C ATOM 230 C TRP A 15 -4.300 -10.685 68.639 1.00 25.25 C ATOM 231 O TRP A 15 -3.738 -11.776 68.543 1.00 74.33 O ATOM 232 CB TRP A 15 -5.726 -10.288 70.652 1.00 34.13 C ATOM 233 CG TRP A 15 -5.684 -11.710 71.094 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.202 -12.089 72.293 1.00 42.54 C ATOM 235 CD2 TRP A 15 -6.078 -12.929 70.401 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.266 -13.453 72.391 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.809 -14.027 71.254 1.00 34.20 C ATOM 238 CE3 TRP A 15 -6.639 -13.192 69.138 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -6.085 -15.338 70.868 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -6.919 -14.513 68.747 1.00 73.32 C ATOM 241 CH2 TRP A 15 -6.643 -15.583 69.610 1.00 14.45 C ATOM 0 H TRP A 15 -5.011 -7.973 70.154 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.581 -10.325 70.616 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -5.894 -9.628 71.503 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.551 -10.128 69.957 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -4.825 -11.423 73.055 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -4.951 -13.983 73.204 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -6.856 -12.375 68.466 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -5.869 -16.158 71.536 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -7.350 -14.705 67.775 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -6.861 -16.595 69.303 1.00 14.45 H new ATOM 252 N GLU A 16 -4.889 -10.075 67.610 1.00 74.21 N ATOM 253 CA GLU A 16 -4.900 -10.680 66.282 1.00 41.10 C ATOM 254 C GLU A 16 -3.498 -10.851 65.708 1.00 51.32 C ATOM 255 O GLU A 16 -3.234 -11.818 64.992 1.00 41.00 O ATOM 256 CB GLU A 16 -5.737 -9.829 65.326 1.00 2.25 C ATOM 257 CG GLU A 16 -7.196 -9.830 65.786 1.00 70.52 C ATOM 258 CD GLU A 16 -8.051 -9.042 64.800 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.481 -8.418 63.920 1.00 3.24 O ATOM 260 OE2 GLU A 16 -9.262 -9.080 64.934 1.00 0.43 O ATOM 0 H GLU A 16 -5.359 -9.172 67.671 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.339 -11.672 66.388 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.354 -8.809 65.300 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.664 -10.223 64.312 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.562 -10.854 65.861 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.273 -9.390 66.780 1.00 70.52 H new ATOM 267 N ILE A 17 -2.598 -9.921 66.009 1.00 1.12 N ATOM 268 CA ILE A 17 -1.246 -10.031 65.480 1.00 74.12 C ATOM 269 C ILE A 17 -0.617 -11.343 65.939 1.00 52.43 C ATOM 270 O ILE A 17 0.052 -12.027 65.164 1.00 71.24 O ATOM 271 CB ILE A 17 -0.383 -8.850 65.952 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.012 -7.499 65.560 1.00 21.11 C ATOM 273 CG2 ILE A 17 0.999 -8.960 65.315 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.466 -7.501 64.097 1.00 11.10 C ATOM 0 H ILE A 17 -2.772 -9.107 66.598 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.297 -10.013 64.391 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.312 -8.890 67.039 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.864 -7.290 66.207 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.289 -6.699 65.718 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.619 -8.126 65.644 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.464 -9.899 65.615 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.902 -8.934 64.230 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.905 -6.534 63.851 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.608 -7.685 63.450 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.208 -8.285 63.947 1.00 11.10 H new ATOM 286 N LEU A 18 -0.848 -11.698 67.197 1.00 13.32 N ATOM 287 CA LEU A 18 -0.314 -12.943 67.733 1.00 64.35 C ATOM 288 C LEU A 18 -0.875 -14.151 66.986 1.00 73.55 C ATOM 289 O LEU A 18 -0.194 -15.164 66.823 1.00 1.11 O ATOM 290 CB LEU A 18 -0.665 -13.073 69.221 1.00 23.24 C ATOM 291 CG LEU A 18 -0.122 -11.877 70.023 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.385 -12.113 71.516 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.391 -11.711 69.788 1.00 62.50 C ATOM 0 H LEU A 18 -1.396 -11.148 67.859 1.00 13.32 H new ATOM 0 HA LEU A 18 0.768 -12.919 67.606 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.747 -13.133 69.339 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.249 -14.000 69.617 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.627 -10.969 69.693 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.003 -11.269 72.091 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.457 -12.211 71.685 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.118 -13.026 71.834 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.757 -10.861 70.363 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.910 -12.615 70.106 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.578 -11.540 68.728 1.00 62.50 H new ATOM 305 N HIS A 19 -2.141 -14.056 66.583 1.00 44.31 N ATOM 306 CA HIS A 19 -2.805 -15.170 65.911 1.00 21.24 C ATOM 307 C HIS A 19 -2.108 -15.619 64.623 1.00 30.12 C ATOM 308 O HIS A 19 -1.941 -16.810 64.416 1.00 12.43 O ATOM 309 CB HIS A 19 -4.245 -14.775 65.582 1.00 12.43 C ATOM 310 CG HIS A 19 -4.963 -15.952 64.981 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.234 -17.102 65.706 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.471 -16.172 63.724 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.878 -17.955 64.886 1.00 13.41 C ATOM 314 NE2 HIS A 19 -6.048 -17.437 63.668 1.00 31.43 N ATOM 0 H HIS A 19 -2.722 -13.227 66.709 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.768 -16.013 66.601 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.758 -14.445 66.485 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.253 -13.936 64.886 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.429 -15.470 62.904 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.216 -18.938 65.179 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.504 -17.875 62.867 1.00 31.43 H new ATOM 323 N LEU A 20 -1.706 -14.667 63.777 1.00 53.41 N ATOM 324 CA LEU A 20 -1.050 -14.985 62.487 1.00 33.53 C ATOM 325 C LEU A 20 -0.138 -16.219 62.608 1.00 54.01 C ATOM 326 O LEU A 20 1.037 -16.069 62.946 1.00 31.14 O ATOM 327 CB LEU A 20 -0.200 -13.785 62.023 1.00 25.23 C ATOM 328 CG LEU A 20 -0.958 -12.462 62.228 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.053 -11.287 61.851 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.203 -12.436 61.345 1.00 14.15 C ATOM 0 H LEU A 20 -1.819 -13.669 63.953 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.835 -15.199 61.761 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.737 -13.762 62.579 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.057 -13.902 60.970 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.251 -12.380 63.275 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.592 -10.351 61.997 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.836 -11.296 62.481 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.243 -11.376 60.806 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.736 -11.497 61.495 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.909 -12.524 60.299 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.855 -13.269 61.610 1.00 14.15 H new ATOM 342 N PRO A 21 -0.630 -17.439 62.393 1.00 5.43 N ATOM 343 CA PRO A 21 0.239 -18.648 62.579 1.00 4.55 C ATOM 344 C PRO A 21 1.387 -18.727 61.569 1.00 42.01 C ATOM 345 O PRO A 21 2.506 -19.114 61.906 1.00 40.55 O ATOM 346 CB PRO A 21 -0.741 -19.824 62.421 1.00 51.03 C ATOM 347 CG PRO A 21 -1.838 -19.301 61.549 1.00 52.01 C ATOM 348 CD PRO A 21 -1.982 -17.810 61.886 1.00 10.12 C ATOM 0 HA PRO A 21 0.746 -18.637 63.544 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.253 -20.686 61.966 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.126 -20.149 63.387 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.597 -19.440 60.495 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.770 -19.834 61.736 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.257 -17.224 61.009 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.753 -17.640 62.637 1.00 10.12 H new ATOM 356 N ASN A 22 1.083 -18.358 60.330 1.00 21.44 N ATOM 357 CA ASN A 22 2.063 -18.383 59.248 1.00 1.13 C ATOM 358 C ASN A 22 3.273 -17.499 59.520 1.00 54.44 C ATOM 359 O ASN A 22 4.375 -17.788 59.052 1.00 64.32 O ATOM 360 CB ASN A 22 1.418 -17.979 57.921 1.00 64.41 C ATOM 361 CG ASN A 22 0.364 -19.009 57.520 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.352 -20.121 58.046 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.517 -18.707 56.607 1.00 41.12 N ATOM 0 H ASN A 22 0.158 -18.035 60.047 1.00 21.44 H new ATOM 0 HA ASN A 22 2.419 -19.411 59.186 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.960 -16.994 58.014 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.179 -17.904 57.145 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.218 -19.393 56.328 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.505 -17.784 56.172 1.00 41.12 H new ATOM 370 N LEU A 23 3.055 -16.379 60.209 1.00 72.44 N ATOM 371 CA LEU A 23 4.139 -15.425 60.443 1.00 24.15 C ATOM 372 C LEU A 23 4.878 -15.721 61.747 1.00 4.35 C ATOM 373 O LEU A 23 4.267 -16.102 62.745 1.00 20.33 O ATOM 374 CB LEU A 23 3.568 -14.007 60.535 1.00 62.31 C ATOM 375 CG LEU A 23 2.700 -13.677 59.307 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.299 -12.192 59.340 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.441 -13.997 58.003 1.00 50.21 C ATOM 0 H LEU A 23 2.155 -16.113 60.608 1.00 72.44 H new ATOM 0 HA LEU A 23 4.836 -15.514 59.610 1.00 24.15 H new ATOM 0 HB2 LEU A 23 2.971 -13.910 61.442 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.383 -13.288 60.611 1.00 62.31 H new ATOM 0 HG LEU A 23 1.803 -14.295 59.343 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.685 -11.962 58.470 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.732 -11.988 60.248 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.196 -11.573 59.325 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.803 -13.754 57.153 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.356 -13.407 57.950 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.691 -15.058 57.977 1.00 50.21 H new ATOM 389 N ASN A 24 6.200 -15.515 61.736 1.00 53.33 N ATOM 390 CA ASN A 24 7.008 -15.735 62.932 1.00 34.12 C ATOM 391 C ASN A 24 6.911 -14.508 63.835 1.00 21.20 C ATOM 392 O ASN A 24 6.295 -13.509 63.464 1.00 4.03 O ATOM 393 CB ASN A 24 8.471 -16.035 62.576 1.00 54.45 C ATOM 394 CG ASN A 24 9.193 -14.794 62.056 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.382 -14.859 61.745 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.553 -13.669 61.930 1.00 10.10 N ATOM 0 H ASN A 24 6.725 -15.200 60.920 1.00 53.33 H new ATOM 0 HA ASN A 24 6.622 -16.607 63.460 1.00 34.12 H new ATOM 0 HB2 ASN A 24 8.989 -16.415 63.457 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.508 -16.820 61.821 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.036 -12.844 61.574 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.568 -13.611 62.187 1.00 10.10 H new ATOM 403 N GLU A 25 7.472 -14.596 65.029 1.00 2.50 N ATOM 404 CA GLU A 25 7.383 -13.491 65.977 1.00 70.01 C ATOM 405 C GLU A 25 8.038 -12.193 65.472 1.00 23.41 C ATOM 406 O GLU A 25 7.563 -11.106 65.798 1.00 54.44 O ATOM 407 CB GLU A 25 8.074 -13.909 67.285 1.00 41.34 C ATOM 408 CG GLU A 25 7.323 -15.073 67.949 1.00 14.41 C ATOM 409 CD GLU A 25 5.905 -14.662 68.333 1.00 31.22 C ATOM 410 OE1 GLU A 25 5.651 -13.472 68.398 1.00 53.54 O ATOM 411 OE2 GLU A 25 5.093 -15.545 68.555 1.00 60.43 O ATOM 0 H GLU A 25 7.988 -15.409 65.365 1.00 2.50 H new ATOM 0 HA GLU A 25 6.323 -13.280 66.121 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.103 -14.204 67.080 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.115 -13.060 67.967 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.287 -15.923 67.267 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.864 -15.400 68.837 1.00 14.41 H new ATOM 418 N GLU A 26 9.137 -12.279 64.719 1.00 15.03 N ATOM 419 CA GLU A 26 9.799 -11.047 64.265 1.00 73.00 C ATOM 420 C GLU A 26 8.894 -10.177 63.378 1.00 60.10 C ATOM 421 O GLU A 26 8.884 -8.946 63.505 1.00 20.24 O ATOM 422 CB GLU A 26 11.074 -11.415 63.495 1.00 33.15 C ATOM 423 CG GLU A 26 11.863 -10.148 63.138 1.00 23.24 C ATOM 424 CD GLU A 26 13.076 -10.517 62.290 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.237 -11.691 62.001 1.00 33.33 O ATOM 426 OE2 GLU A 26 13.825 -9.620 61.942 1.00 64.52 O ATOM 0 H GLU A 26 9.576 -13.149 64.419 1.00 15.03 H new ATOM 0 HA GLU A 26 10.038 -10.459 65.151 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.693 -12.079 64.098 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.815 -11.959 62.587 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.225 -9.452 62.593 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.184 -9.640 64.047 1.00 23.24 H new ATOM 433 N GLN A 27 8.110 -10.802 62.504 1.00 53.11 N ATOM 434 CA GLN A 27 7.209 -10.032 61.653 1.00 10.33 C ATOM 435 C GLN A 27 6.199 -9.262 62.482 1.00 42.41 C ATOM 436 O GLN A 27 5.829 -8.139 62.142 1.00 34.43 O ATOM 437 CB GLN A 27 6.507 -10.937 60.642 1.00 64.43 C ATOM 438 CG GLN A 27 7.545 -11.508 59.671 1.00 31.30 C ATOM 439 CD GLN A 27 6.870 -12.405 58.644 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.649 -13.586 58.908 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.517 -11.912 57.487 1.00 5.41 N ATOM 0 H GLN A 27 8.079 -11.812 62.368 1.00 53.11 H new ATOM 0 HA GLN A 27 7.809 -9.309 61.100 1.00 10.33 H new ATOM 0 HB2 GLN A 27 5.990 -11.746 61.158 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.751 -10.374 60.095 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.067 -10.695 59.167 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.295 -12.075 60.222 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.702 -10.932 57.272 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.056 -12.507 56.798 1.00 5.41 H new ATOM 450 N ARG A 28 5.758 -9.868 63.577 1.00 62.14 N ATOM 451 CA ARG A 28 4.794 -9.213 64.440 1.00 4.15 C ATOM 452 C ARG A 28 5.358 -7.898 64.948 1.00 35.40 C ATOM 453 O ARG A 28 4.638 -6.909 65.085 1.00 32.24 O ATOM 454 CB ARG A 28 4.458 -10.115 65.622 1.00 51.12 C ATOM 455 CG ARG A 28 3.785 -11.390 65.112 1.00 62.14 C ATOM 456 CD ARG A 28 3.344 -12.230 66.306 1.00 71.02 C ATOM 457 NE ARG A 28 2.883 -13.540 65.863 1.00 31.13 N ATOM 458 CZ ARG A 28 2.655 -14.518 66.733 1.00 54.21 C ATOM 459 NH1 ARG A 28 2.844 -14.312 68.009 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.242 -15.682 66.315 1.00 12.35 N ATOM 0 H ARG A 28 6.049 -10.797 63.882 1.00 62.14 H new ATOM 0 HA ARG A 28 3.887 -9.016 63.868 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.365 -10.365 66.173 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.797 -9.594 66.315 1.00 51.12 H new ATOM 0 HG2 ARG A 28 2.926 -11.139 64.490 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.476 -11.957 64.488 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.174 -12.346 67.003 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.545 -11.719 66.843 1.00 71.02 H new ATOM 0 HE ARG A 28 2.733 -13.709 64.868 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.166 -13.401 68.336 1.00 41.20 H new ATOM 0 HH12 ARG A 28 2.669 -15.062 68.678 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.094 -15.843 65.319 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.067 -16.432 66.984 1.00 12.35 H new ATOM 474 N ASN A 29 6.659 -7.895 65.218 1.00 24.15 N ATOM 475 CA ASN A 29 7.314 -6.693 65.701 1.00 60.44 C ATOM 476 C ASN A 29 7.125 -5.533 64.747 1.00 75.34 C ATOM 477 O ASN A 29 6.944 -4.394 65.178 1.00 70.51 O ATOM 478 CB ASN A 29 8.807 -6.943 65.905 1.00 73.24 C ATOM 479 CG ASN A 29 9.448 -5.720 66.551 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.192 -4.991 65.894 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.161 -5.417 67.783 1.00 22.23 N ATOM 0 H ASN A 29 7.272 -8.703 65.111 1.00 24.15 H new ATOM 0 HA ASN A 29 6.853 -6.434 66.654 1.00 60.44 H new ATOM 0 HB2 ASN A 29 8.956 -7.820 66.535 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.285 -7.153 64.948 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.552 -4.575 68.206 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.545 -6.021 68.327 1.00 22.23 H new ATOM 488 N GLY A 30 7.186 -5.804 63.449 1.00 62.31 N ATOM 489 CA GLY A 30 7.034 -4.716 62.497 1.00 31.33 C ATOM 490 C GLY A 30 5.708 -3.986 62.694 1.00 73.22 C ATOM 491 O GLY A 30 5.663 -2.757 62.649 1.00 3.32 O ATOM 0 H GLY A 30 7.333 -6.729 63.045 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.859 -4.013 62.611 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.088 -5.109 61.482 1.00 31.33 H new ATOM 495 N PHE A 31 4.633 -4.735 62.945 1.00 73.50 N ATOM 496 CA PHE A 31 3.339 -4.103 63.178 1.00 73.42 C ATOM 497 C PHE A 31 3.311 -3.240 64.436 1.00 41.15 C ATOM 498 O PHE A 31 2.698 -2.172 64.441 1.00 74.33 O ATOM 499 CB PHE A 31 2.203 -5.140 63.229 1.00 34.44 C ATOM 500 CG PHE A 31 1.992 -5.735 61.854 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.254 -5.011 60.908 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.544 -6.977 61.507 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.058 -5.526 59.623 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.350 -7.490 60.216 1.00 64.45 C ATOM 505 CZ PHE A 31 1.606 -6.764 59.276 1.00 32.21 C ATOM 0 H PHE A 31 4.632 -5.754 62.991 1.00 73.50 H new ATOM 0 HA PHE A 31 3.180 -3.442 62.326 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.448 -5.927 63.942 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.284 -4.669 63.577 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.835 -4.051 61.173 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.117 -7.537 62.232 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.483 -4.967 58.899 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.774 -8.446 59.946 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.456 -7.161 58.283 1.00 32.21 H new ATOM 515 N ILE A 32 3.935 -3.711 65.517 1.00 5.31 N ATOM 516 CA ILE A 32 3.903 -2.949 66.761 1.00 13.12 C ATOM 517 C ILE A 32 4.527 -1.567 66.602 1.00 53.33 C ATOM 518 O ILE A 32 3.957 -0.569 67.042 1.00 22.52 O ATOM 519 CB ILE A 32 4.669 -3.713 67.851 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.112 -5.141 68.032 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.546 -2.962 69.178 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.583 -5.135 68.118 1.00 12.55 C ATOM 0 H ILE A 32 4.453 -4.589 65.556 1.00 5.31 H new ATOM 0 HA ILE A 32 2.857 -2.822 67.039 1.00 13.12 H new ATOM 0 HB ILE A 32 5.713 -3.783 67.546 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.429 -5.766 67.197 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.528 -5.584 68.937 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.089 -3.502 69.954 1.00 2.52 H new ATOM 0 HG22 ILE A 32 4.966 -1.962 69.070 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.495 -2.886 69.457 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.222 -6.155 68.245 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.269 -4.530 68.969 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.169 -4.715 67.201 1.00 12.55 H new ATOM 534 N GLN A 33 5.696 -1.507 65.971 1.00 33.25 N ATOM 535 CA GLN A 33 6.359 -0.224 65.774 1.00 44.43 C ATOM 536 C GLN A 33 5.518 0.715 64.915 1.00 41.02 C ATOM 537 O GLN A 33 5.451 1.926 65.161 1.00 62.52 O ATOM 538 CB GLN A 33 7.724 -0.465 65.133 1.00 11.33 C ATOM 539 CG GLN A 33 8.587 -1.267 66.112 1.00 23.13 C ATOM 540 CD GLN A 33 9.991 -1.461 65.556 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.793 -0.527 65.546 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.348 -2.639 65.121 1.00 22.34 N ATOM 0 H GLN A 33 6.194 -2.314 65.595 1.00 33.25 H new ATOM 0 HA GLN A 33 6.487 0.259 66.743 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.611 -1.008 64.195 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.204 0.485 64.896 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.638 -0.748 67.069 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.127 -2.237 66.299 1.00 23.13 H new ATOM 0 HE21 GLN A 33 9.680 -3.410 65.131 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.294 -2.788 64.771 1.00 22.34 H new ATOM 551 N SER A 34 4.864 0.142 63.913 1.00 11.43 N ATOM 552 CA SER A 34 4.020 0.921 63.026 1.00 62.44 C ATOM 553 C SER A 34 2.899 1.595 63.798 1.00 44.14 C ATOM 554 O SER A 34 2.493 2.713 63.477 1.00 31.42 O ATOM 555 CB SER A 34 3.429 0.019 61.944 1.00 73.44 C ATOM 556 OG SER A 34 2.746 0.818 60.986 1.00 55.11 O ATOM 0 H SER A 34 4.903 -0.854 63.697 1.00 11.43 H new ATOM 0 HA SER A 34 4.634 1.693 62.562 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.220 -0.553 61.459 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.742 -0.701 62.390 1.00 73.44 H new ATOM 0 HG SER A 34 2.367 0.242 60.290 1.00 55.11 H new ATOM 562 N LEU A 35 2.376 0.892 64.800 1.00 61.32 N ATOM 563 CA LEU A 35 1.275 1.432 65.579 1.00 34.02 C ATOM 564 C LEU A 35 1.642 2.755 66.235 1.00 42.43 C ATOM 565 O LEU A 35 0.830 3.679 66.263 1.00 22.40 O ATOM 566 CB LEU A 35 0.890 0.410 66.661 1.00 22.42 C ATOM 567 CG LEU A 35 -0.335 0.879 67.471 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.608 0.780 66.624 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.478 -0.014 68.707 1.00 41.21 C ATOM 0 H LEU A 35 2.692 -0.035 65.085 1.00 61.32 H new ATOM 0 HA LEU A 35 0.436 1.619 64.908 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.673 -0.551 66.195 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.734 0.255 67.333 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.194 1.918 67.767 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.463 1.115 67.211 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.506 1.409 65.740 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.762 -0.255 66.317 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.341 0.307 69.290 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.616 -1.049 68.394 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.421 0.064 69.318 1.00 41.21 H new ATOM 581 N LYS A 36 2.860 2.862 66.760 1.00 14.21 N ATOM 582 CA LYS A 36 3.252 4.111 67.390 1.00 33.34 C ATOM 583 C LYS A 36 3.229 5.273 66.408 1.00 11.12 C ATOM 584 O LYS A 36 2.856 6.390 66.765 1.00 20.33 O ATOM 585 CB LYS A 36 4.652 4.009 68.004 1.00 73.11 C ATOM 586 CG LYS A 36 4.661 2.958 69.118 1.00 31.42 C ATOM 587 CD LYS A 36 5.981 3.042 69.901 1.00 4.15 C ATOM 588 CE LYS A 36 7.162 2.665 69.003 1.00 25.42 C ATOM 589 NZ LYS A 36 8.359 2.398 69.849 1.00 71.12 N ATOM 0 H LYS A 36 3.567 2.127 66.762 1.00 14.21 H new ATOM 0 HA LYS A 36 2.522 4.300 68.177 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.377 3.742 67.235 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.954 4.977 68.404 1.00 73.11 H new ATOM 0 HG2 LYS A 36 3.818 3.119 69.790 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.543 1.962 68.692 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.118 4.052 70.287 1.00 4.15 H new ATOM 0 HD3 LYS A 36 5.943 2.374 70.762 1.00 4.15 H new ATOM 0 HE2 LYS A 36 6.917 1.783 68.411 1.00 25.42 H new ATOM 0 HE3 LYS A 36 7.372 3.472 68.301 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 9.163 2.142 69.242 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.596 3.251 70.395 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 8.155 1.615 70.502 1.00 71.12 H new ATOM 603 N ASP A 37 3.669 5.018 65.174 1.00 24.34 N ATOM 604 CA ASP A 37 3.720 6.090 64.182 1.00 34.10 C ATOM 605 C ASP A 37 2.351 6.711 63.893 1.00 0.00 C ATOM 606 O ASP A 37 2.232 7.929 63.767 1.00 4.30 O ATOM 607 CB ASP A 37 4.300 5.537 62.880 1.00 73.02 C ATOM 608 CG ASP A 37 4.577 6.680 61.909 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.419 7.822 62.307 1.00 40.14 O ATOM 610 OD2 ASP A 37 4.945 6.395 60.780 1.00 72.31 O ATOM 0 H ASP A 37 3.986 4.106 64.845 1.00 24.34 H new ATOM 0 HA ASP A 37 4.349 6.879 64.596 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.221 4.991 63.085 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.602 4.829 62.433 1.00 73.02 H new ATOM 615 N ASP A 38 1.319 5.870 63.789 1.00 14.53 N ATOM 616 CA ASP A 38 -0.042 6.349 63.512 1.00 52.01 C ATOM 617 C ASP A 38 -1.085 5.628 64.372 1.00 55.12 C ATOM 618 O ASP A 38 -1.800 4.775 63.848 1.00 54.45 O ATOM 619 CB ASP A 38 -0.358 6.123 62.034 1.00 64.33 C ATOM 620 CG ASP A 38 0.029 4.705 61.625 1.00 75.33 C ATOM 621 OD1 ASP A 38 -0.648 3.781 62.044 1.00 43.12 O ATOM 622 OD2 ASP A 38 0.999 4.564 60.900 1.00 43.15 O ATOM 0 H ASP A 38 1.397 4.858 63.892 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.086 7.410 63.756 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.421 6.285 61.853 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.183 6.846 61.424 1.00 64.33 H new ATOM 627 N PRO A 39 -1.214 5.897 65.644 1.00 2.35 N ATOM 628 CA PRO A 39 -2.230 5.165 66.457 1.00 63.52 C ATOM 629 C PRO A 39 -3.654 5.337 65.900 1.00 2.21 C ATOM 630 O PRO A 39 -4.478 4.429 66.002 1.00 61.23 O ATOM 631 CB PRO A 39 -2.081 5.770 67.872 1.00 53.14 C ATOM 632 CG PRO A 39 -1.334 7.061 67.684 1.00 51.34 C ATOM 633 CD PRO A 39 -0.460 6.878 66.441 1.00 64.23 C ATOM 0 HA PRO A 39 -2.069 4.087 66.448 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.055 5.944 68.328 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.536 5.095 68.532 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.025 7.894 67.554 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.723 7.287 68.558 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.324 7.816 65.902 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.534 6.511 66.697 1.00 64.23 H new ATOM 641 N SER A 40 -3.927 6.494 65.297 1.00 4.33 N ATOM 642 CA SER A 40 -5.247 6.752 64.710 1.00 13.21 C ATOM 643 C SER A 40 -5.590 5.750 63.605 1.00 51.10 C ATOM 644 O SER A 40 -6.746 5.361 63.433 1.00 32.13 O ATOM 645 CB SER A 40 -5.286 8.168 64.136 1.00 51.14 C ATOM 646 OG SER A 40 -6.613 8.469 63.722 1.00 23.14 O ATOM 0 H SER A 40 -3.262 7.261 65.201 1.00 4.33 H new ATOM 0 HA SER A 40 -5.986 6.643 65.503 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.955 8.886 64.886 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.602 8.250 63.292 1.00 51.14 H new ATOM 0 HG SER A 40 -6.643 9.377 63.355 1.00 23.14 H new ATOM 652 N GLN A 41 -4.570 5.370 62.841 1.00 64.11 N ATOM 653 CA GLN A 41 -4.725 4.445 61.716 1.00 21.21 C ATOM 654 C GLN A 41 -4.627 2.988 62.148 1.00 63.34 C ATOM 655 O GLN A 41 -4.510 2.104 61.303 1.00 64.12 O ATOM 656 CB GLN A 41 -3.642 4.726 60.668 1.00 4.21 C ATOM 657 CG GLN A 41 -3.697 6.199 60.246 1.00 53.11 C ATOM 658 CD GLN A 41 -5.052 6.517 59.624 1.00 73.40 C ATOM 659 OE1 GLN A 41 -5.489 5.822 58.711 1.00 23.22 O ATOM 660 NE2 GLN A 41 -5.750 7.521 60.071 1.00 31.31 N ATOM 0 H GLN A 41 -3.613 5.693 62.982 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.719 4.606 61.299 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.659 4.492 61.076 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.788 4.084 59.800 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -3.526 6.840 61.111 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -2.902 6.410 59.531 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -5.386 8.098 60.830 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -6.661 7.731 59.663 1.00 31.31 H new ATOM 669 N SER A 42 -4.613 2.733 63.448 1.00 22.41 N ATOM 670 CA SER A 42 -4.444 1.364 63.920 1.00 32.10 C ATOM 671 C SER A 42 -5.484 0.424 63.335 1.00 23.14 C ATOM 672 O SER A 42 -5.161 -0.722 63.024 1.00 21.14 O ATOM 673 CB SER A 42 -4.565 1.333 65.443 1.00 2.01 C ATOM 674 OG SER A 42 -4.216 0.037 65.911 1.00 23.11 O ATOM 0 H SER A 42 -4.714 3.436 64.180 1.00 22.41 H new ATOM 0 HA SER A 42 -3.458 1.028 63.598 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.910 2.082 65.888 1.00 2.01 H new ATOM 0 HB3 SER A 42 -5.583 1.580 65.744 1.00 2.01 H new ATOM 0 HG SER A 42 -4.290 0.011 66.888 1.00 23.11 H new ATOM 680 N ALA A 43 -6.715 0.875 63.154 1.00 65.21 N ATOM 681 CA ALA A 43 -7.699 -0.022 62.572 1.00 63.33 C ATOM 682 C ALA A 43 -7.290 -0.388 61.147 1.00 54.34 C ATOM 683 O ALA A 43 -7.394 -1.545 60.729 1.00 22.33 O ATOM 684 CB ALA A 43 -9.069 0.657 62.548 1.00 1.04 C ATOM 0 H ALA A 43 -7.046 1.811 63.389 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.753 -0.928 63.176 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.803 -0.020 62.111 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.368 0.909 63.565 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -9.014 1.567 61.951 1.00 1.04 H new ATOM 690 N ASN A 44 -6.800 0.607 60.409 1.00 0.42 N ATOM 691 CA ASN A 44 -6.357 0.371 59.043 1.00 64.12 C ATOM 692 C ASN A 44 -5.223 -0.651 58.985 1.00 64.33 C ATOM 693 O ASN A 44 -5.175 -1.488 58.084 1.00 73.11 O ATOM 694 CB ASN A 44 -5.915 1.699 58.430 1.00 33.42 C ATOM 695 CG ASN A 44 -7.102 2.658 58.405 1.00 41.31 C ATOM 696 OD1 ASN A 44 -8.225 2.245 58.119 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.929 3.911 58.721 1.00 54.12 N ATOM 0 H ASN A 44 -6.702 1.570 60.731 1.00 0.42 H new ATOM 0 HA ASN A 44 -7.188 -0.043 58.472 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -5.098 2.127 59.010 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.539 1.540 57.419 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.725 4.549 58.731 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.998 4.253 58.958 1.00 54.12 H new ATOM 704 N LEU A 45 -4.322 -0.588 59.968 1.00 41.32 N ATOM 705 CA LEU A 45 -3.207 -1.528 60.028 1.00 63.54 C ATOM 706 C LEU A 45 -3.707 -2.950 60.211 1.00 61.15 C ATOM 707 O LEU A 45 -3.111 -3.902 59.707 1.00 54.24 O ATOM 708 CB LEU A 45 -2.256 -1.179 61.184 1.00 51.25 C ATOM 709 CG LEU A 45 -1.703 0.248 61.038 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.677 0.501 62.148 1.00 1.03 C ATOM 711 CD2 LEU A 45 -1.024 0.426 59.667 1.00 11.44 C ATOM 0 H LEU A 45 -4.344 0.097 60.724 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.668 -1.454 59.083 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.784 -1.272 62.133 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.431 -1.891 61.207 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.526 0.958 61.116 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.279 1.511 62.052 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.158 0.391 63.120 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.137 -0.219 62.062 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.638 1.442 59.581 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.202 -0.283 59.573 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.751 0.246 58.875 1.00 11.44 H new ATOM 723 N LEU A 46 -4.785 -3.086 60.974 1.00 71.41 N ATOM 724 CA LEU A 46 -5.331 -4.400 61.261 1.00 61.10 C ATOM 725 C LEU A 46 -5.693 -5.123 59.972 1.00 31.50 C ATOM 726 O LEU A 46 -5.450 -6.324 59.838 1.00 54.02 O ATOM 727 CB LEU A 46 -6.584 -4.204 62.130 1.00 60.53 C ATOM 728 CG LEU A 46 -7.101 -5.550 62.704 1.00 44.45 C ATOM 729 CD1 LEU A 46 -7.895 -5.288 63.995 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.030 -6.268 61.699 1.00 0.20 C ATOM 0 H LEU A 46 -5.291 -2.310 61.400 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.593 -5.008 61.784 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.355 -3.523 62.950 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.369 -3.736 61.536 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.236 -6.182 62.903 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.258 -6.234 64.397 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.249 -4.806 64.728 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -8.742 -4.638 63.776 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.376 -7.208 62.130 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.888 -5.633 61.478 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.483 -6.471 60.778 1.00 0.20 H new ATOM 742 N ALA A 47 -6.250 -4.392 59.010 1.00 34.35 N ATOM 743 CA ALA A 47 -6.609 -5.013 57.739 1.00 53.05 C ATOM 744 C ALA A 47 -5.376 -5.498 56.976 1.00 12.35 C ATOM 745 O ALA A 47 -5.400 -6.555 56.347 1.00 23.24 O ATOM 746 CB ALA A 47 -7.375 -4.011 56.874 1.00 33.42 C ATOM 0 H ALA A 47 -6.458 -3.396 59.081 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.234 -5.878 57.959 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.641 -4.478 55.926 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.282 -3.701 57.393 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.748 -3.139 56.686 1.00 33.42 H new ATOM 752 N GLU A 48 -4.306 -4.706 57.026 1.00 4.11 N ATOM 753 CA GLU A 48 -3.073 -5.049 56.325 1.00 71.31 C ATOM 754 C GLU A 48 -2.414 -6.312 56.863 1.00 53.14 C ATOM 755 O GLU A 48 -1.786 -7.055 56.110 1.00 1.34 O ATOM 756 CB GLU A 48 -2.082 -3.887 56.427 1.00 1.10 C ATOM 757 CG GLU A 48 -2.644 -2.668 55.694 1.00 43.35 C ATOM 758 CD GLU A 48 -1.632 -1.527 55.732 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.648 -1.657 56.441 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.856 -0.540 55.051 1.00 22.11 O ATOM 0 H GLU A 48 -4.269 -3.827 57.542 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.344 -5.239 55.287 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.899 -3.642 57.473 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.124 -4.174 55.995 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.873 -2.928 54.661 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.578 -2.353 56.158 1.00 43.35 H new ATOM 767 N ALA A 49 -2.509 -6.536 58.172 1.00 33.23 N ATOM 768 CA ALA A 49 -1.850 -7.698 58.753 1.00 2.00 C ATOM 769 C ALA A 49 -2.412 -9.005 58.217 1.00 71.01 C ATOM 770 O ALA A 49 -1.659 -9.939 57.939 1.00 35.52 O ATOM 771 CB ALA A 49 -2.001 -7.671 60.275 1.00 23.43 C ATOM 0 H ALA A 49 -3.019 -5.948 58.831 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.797 -7.647 58.475 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.507 -8.542 60.705 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.545 -6.763 60.670 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.059 -7.689 60.536 1.00 23.43 H new ATOM 777 N LYS A 50 -3.727 -9.077 58.053 1.00 4.25 N ATOM 778 CA LYS A 50 -4.323 -10.294 57.527 1.00 23.31 C ATOM 779 C LYS A 50 -3.787 -10.592 56.132 1.00 72.12 C ATOM 780 O LYS A 50 -3.519 -11.741 55.783 1.00 75.31 O ATOM 781 CB LYS A 50 -5.848 -10.147 57.475 1.00 25.20 C ATOM 782 CG LYS A 50 -6.486 -11.476 57.056 1.00 15.54 C ATOM 783 CD LYS A 50 -8.003 -11.302 56.949 1.00 73.13 C ATOM 784 CE LYS A 50 -8.659 -12.659 56.682 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.125 -12.560 56.933 1.00 30.21 N ATOM 0 H LYS A 50 -4.384 -8.328 58.270 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.061 -11.122 58.186 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.226 -9.844 58.451 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.123 -9.363 56.769 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.078 -11.802 56.099 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.249 -12.251 57.784 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.396 -10.872 57.871 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.243 -10.606 56.145 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.475 -12.967 55.653 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.219 -13.421 57.326 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.571 -13.482 56.752 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.290 -12.284 57.922 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.538 -11.845 56.301 1.00 30.21 H new ATOM 799 N LYS A 51 -3.664 -9.534 55.333 1.00 23.43 N ATOM 800 CA LYS A 51 -3.192 -9.666 53.959 1.00 54.50 C ATOM 801 C LYS A 51 -1.784 -10.253 53.859 1.00 75.32 C ATOM 802 O LYS A 51 -1.523 -11.105 53.009 1.00 61.01 O ATOM 803 CB LYS A 51 -3.213 -8.272 53.326 1.00 24.15 C ATOM 804 CG LYS A 51 -2.862 -8.342 51.841 1.00 5.50 C ATOM 805 CD LYS A 51 -2.840 -6.920 51.277 1.00 53.11 C ATOM 806 CE LYS A 51 -2.645 -6.971 49.765 1.00 31.35 C ATOM 807 NZ LYS A 51 -2.779 -5.599 49.200 1.00 54.42 N ATOM 0 H LYS A 51 -3.884 -8.579 55.614 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.850 -10.361 53.437 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.200 -7.827 53.450 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.504 -7.624 53.841 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -1.891 -8.818 51.704 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.593 -8.949 51.308 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.772 -6.409 51.516 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -2.035 -6.348 51.738 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -1.662 -7.379 49.528 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.383 -7.635 49.315 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -2.646 -5.634 48.169 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -3.726 -5.226 49.415 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.059 -4.978 49.621 1.00 54.42 H new ATOM 821 N LEU A 52 -0.878 -9.795 54.719 1.00 14.24 N ATOM 822 CA LEU A 52 0.494 -10.297 54.690 1.00 55.12 C ATOM 823 C LEU A 52 0.545 -11.790 54.984 1.00 73.34 C ATOM 824 O LEU A 52 1.352 -12.530 54.410 1.00 73.02 O ATOM 825 CB LEU A 52 1.357 -9.526 55.700 1.00 71.21 C ATOM 826 CG LEU A 52 2.836 -9.959 55.598 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.458 -9.440 54.289 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.614 -9.381 56.786 1.00 45.20 C ATOM 0 H LEU A 52 -1.063 -9.090 55.433 1.00 14.24 H new ATOM 0 HA LEU A 52 0.890 -10.141 53.687 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.273 -8.455 55.515 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.990 -9.704 56.711 1.00 71.21 H new ATOM 0 HG LEU A 52 2.887 -11.048 55.608 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.500 -9.753 54.232 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.910 -9.847 53.439 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.405 -8.352 54.267 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.659 -9.684 56.719 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.550 -8.293 56.768 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.187 -9.755 57.717 1.00 45.20 H new ATOM 840 N ASN A 53 -0.299 -12.217 55.915 1.00 30.55 N ATOM 841 CA ASN A 53 -0.324 -13.610 56.322 1.00 12.22 C ATOM 842 C ASN A 53 -0.564 -14.528 55.133 1.00 20.35 C ATOM 843 O ASN A 53 0.042 -15.594 55.020 1.00 22.15 O ATOM 844 CB ASN A 53 -1.459 -13.793 57.334 1.00 4.55 C ATOM 845 CG ASN A 53 -1.421 -15.184 57.949 1.00 21.40 C ATOM 846 OD1 ASN A 53 -2.212 -16.052 57.580 1.00 11.02 O ATOM 847 ND2 ASN A 53 -0.567 -15.438 58.901 1.00 12.51 N ATOM 0 H ASN A 53 -0.970 -11.620 56.398 1.00 30.55 H new ATOM 0 HA ASN A 53 0.640 -13.869 56.761 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.376 -13.042 58.119 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.419 -13.635 56.842 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -0.553 -16.358 59.342 1.00 12.51 H new ATOM 0 HD22 ASN A 53 0.087 -14.717 59.205 1.00 12.51 H new ATOM 854 N ASP A 54 -1.459 -14.104 54.250 1.00 50.01 N ATOM 855 CA ASP A 54 -1.782 -14.890 53.071 1.00 62.34 C ATOM 856 C ASP A 54 -0.576 -15.137 52.164 1.00 11.11 C ATOM 857 O ASP A 54 -0.451 -16.211 51.575 1.00 73.25 O ATOM 858 CB ASP A 54 -2.873 -14.179 52.269 1.00 11.40 C ATOM 859 CG ASP A 54 -3.379 -15.086 51.152 1.00 5.23 C ATOM 860 OD1 ASP A 54 -2.960 -16.230 51.109 1.00 44.54 O ATOM 861 OD2 ASP A 54 -4.177 -14.621 50.356 1.00 12.01 O ATOM 0 H ASP A 54 -1.970 -13.225 54.329 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.125 -15.863 53.424 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.698 -13.904 52.927 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.480 -13.254 51.847 1.00 11.40 H new