USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.96! K(o=-2!,f=-0.32) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 24 ASN : amide:sc= -7.14! C(o=-7.1!,f=-1.1!) USER MOD Single : A 27 GLN : amide:sc= -0.585 K(o=-0.59,f=-1.2) USER MOD Single : A 29 ASN : amide:sc= -2.27! K(o=-2.3!,f=-0.51) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 34 SER OG : rot 80:sc= 0.0661 USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= -0.287 (180deg=-0.993) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.283 K(o=-0.28,f=0.25) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -2.08 K(o=-2.1,f=-0.47) USER MOD Single : A 50 LYS NZ :NH3+ 160:sc= -0.0168 (180deg=-0.33) USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.117 (180deg=-0.805) USER MOD Single : A 53 ASN : amide:sc= -5.36! K(o=-5.4!,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.554 -2.725 71.317 1.00 23.31 N ATOM 168 CA GLN A 11 -6.937 -3.840 72.019 1.00 35.21 C ATOM 169 C GLN A 11 -7.083 -5.116 71.203 1.00 31.32 C ATOM 170 O GLN A 11 -6.179 -5.956 71.167 1.00 14.42 O ATOM 171 CB GLN A 11 -7.602 -4.037 73.382 1.00 43.44 C ATOM 172 CG GLN A 11 -7.359 -2.806 74.251 1.00 25.43 C ATOM 173 CD GLN A 11 -7.925 -3.034 75.649 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.307 -3.718 76.465 1.00 45.33 O ATOM 175 NE2 GLN A 11 -9.069 -2.498 75.977 1.00 62.12 N ATOM 0 HA GLN A 11 -5.879 -3.617 72.160 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -8.672 -4.200 73.256 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -7.199 -4.925 73.870 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.291 -2.599 74.312 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -7.828 -1.933 73.798 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -9.580 -1.932 75.300 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -9.452 -2.646 76.911 1.00 62.12 H new ATOM 184 N ASN A 12 -8.226 -5.252 70.539 1.00 13.41 N ATOM 185 CA ASN A 12 -8.478 -6.422 69.718 1.00 72.10 C ATOM 186 C ASN A 12 -7.412 -6.578 68.646 1.00 64.04 C ATOM 187 O ASN A 12 -7.008 -7.694 68.315 1.00 71.12 O ATOM 188 CB ASN A 12 -9.856 -6.323 69.061 1.00 65.50 C ATOM 189 CG ASN A 12 -10.221 -7.655 68.413 1.00 14.44 C ATOM 190 OD1 ASN A 12 -11.239 -7.754 67.728 1.00 30.24 O ATOM 191 ND2 ASN A 12 -9.446 -8.691 68.587 1.00 22.34 N ATOM 0 H ASN A 12 -8.985 -4.570 70.555 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.449 -7.298 70.367 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.605 -6.054 69.806 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.855 -5.532 68.311 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -9.684 -9.584 68.155 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -8.603 -8.607 69.155 1.00 22.34 H new ATOM 198 N ALA A 13 -6.974 -5.453 68.082 1.00 31.21 N ATOM 199 CA ALA A 13 -5.977 -5.495 67.027 1.00 71.52 C ATOM 200 C ALA A 13 -4.664 -6.078 67.524 1.00 24.53 C ATOM 201 O ALA A 13 -3.981 -6.789 66.792 1.00 54.55 O ATOM 202 CB ALA A 13 -5.741 -4.075 66.485 1.00 63.24 C ATOM 0 H ALA A 13 -7.291 -4.518 68.337 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.352 -6.140 66.232 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.993 -4.107 65.693 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.674 -3.678 66.086 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.389 -3.432 67.291 1.00 63.24 H new ATOM 208 N PHE A 14 -4.304 -5.769 68.763 1.00 65.22 N ATOM 209 CA PHE A 14 -3.051 -6.275 69.301 1.00 35.44 C ATOM 210 C PHE A 14 -3.023 -7.805 69.301 1.00 4.41 C ATOM 211 O PHE A 14 -2.044 -8.412 68.870 1.00 71.43 O ATOM 212 CB PHE A 14 -2.879 -5.734 70.725 1.00 55.01 C ATOM 213 CG PHE A 14 -1.531 -6.122 71.285 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.403 -5.346 70.991 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.412 -7.249 72.106 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.844 -5.697 71.520 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.164 -7.599 72.636 1.00 42.42 C ATOM 218 CZ PHE A 14 0.964 -6.824 72.342 1.00 2.31 C ATOM 0 H PHE A 14 -4.847 -5.185 69.400 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.228 -5.938 68.671 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.978 -4.648 70.721 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.670 -6.124 71.365 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.495 -4.477 70.356 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.282 -7.848 72.331 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.714 -5.098 71.294 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.072 -8.467 73.272 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.927 -7.095 72.749 1.00 2.31 H new ATOM 228 N TRP A 15 -4.108 -8.423 69.769 1.00 12.23 N ATOM 229 CA TRP A 15 -4.191 -9.885 69.793 1.00 25.15 C ATOM 230 C TRP A 15 -4.117 -10.547 68.420 1.00 25.25 C ATOM 231 O TRP A 15 -3.524 -11.618 68.285 1.00 74.33 O ATOM 232 CB TRP A 15 -5.473 -10.335 70.510 1.00 34.13 C ATOM 233 CG TRP A 15 -5.335 -10.088 71.974 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.903 -9.078 72.667 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.581 -10.877 72.932 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.537 -9.194 73.998 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.722 -10.291 74.210 1.00 34.20 C ATOM 238 CE3 TRP A 15 -3.792 -12.037 72.811 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.102 -10.835 75.335 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.166 -12.589 73.941 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.321 -11.988 75.200 1.00 14.45 C ATOM 0 H TRP A 15 -4.931 -7.943 70.132 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.306 -10.214 70.338 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.332 -9.791 70.118 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.654 -11.394 70.324 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.537 -8.308 72.253 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -5.832 -8.550 74.731 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.668 -12.504 71.845 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.224 -10.370 76.302 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.563 -13.479 73.841 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -2.837 -12.416 76.065 1.00 14.45 H new ATOM 252 N GLU A 16 -4.750 -9.957 67.411 1.00 74.21 N ATOM 253 CA GLU A 16 -4.746 -10.592 66.101 1.00 41.10 C ATOM 254 C GLU A 16 -3.347 -10.696 65.514 1.00 51.32 C ATOM 255 O GLU A 16 -3.024 -11.685 64.857 1.00 41.00 O ATOM 256 CB GLU A 16 -5.670 -9.852 65.138 1.00 2.25 C ATOM 257 CG GLU A 16 -7.111 -9.970 65.642 1.00 70.52 C ATOM 258 CD GLU A 16 -8.075 -9.310 64.660 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.607 -8.675 63.733 1.00 0.43 O ATOM 260 OE2 GLU A 16 -9.272 -9.451 64.854 1.00 3.24 O ATOM 0 H GLU A 16 -5.255 -9.073 67.470 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.117 -11.607 66.241 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.380 -8.804 65.068 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.586 -10.273 64.136 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.374 -11.020 65.769 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.200 -9.499 66.621 1.00 70.52 H new ATOM 267 N ILE A 17 -2.501 -9.700 65.758 1.00 1.12 N ATOM 268 CA ILE A 17 -1.149 -9.779 65.234 1.00 74.12 C ATOM 269 C ILE A 17 -0.469 -11.010 65.827 1.00 52.43 C ATOM 270 O ILE A 17 0.218 -11.756 65.129 1.00 71.24 O ATOM 271 CB ILE A 17 -0.355 -8.504 65.575 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.080 -7.243 65.066 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.018 -8.576 64.910 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.547 -7.421 63.617 1.00 11.10 C ATOM 0 H ILE A 17 -2.718 -8.860 66.295 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.183 -9.864 64.148 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.259 -8.442 66.659 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.938 -7.031 65.704 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.412 -6.384 65.133 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.585 -7.676 65.148 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.555 -9.451 65.277 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.895 -8.653 63.830 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.055 -6.516 63.285 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.685 -7.609 62.977 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.234 -8.265 63.557 1.00 11.10 H new ATOM 286 N LEU A 18 -0.691 -11.227 67.123 1.00 13.32 N ATOM 287 CA LEU A 18 -0.129 -12.386 67.807 1.00 64.35 C ATOM 288 C LEU A 18 -0.666 -13.679 67.213 1.00 73.55 C ATOM 289 O LEU A 18 0.036 -14.689 67.147 1.00 1.11 O ATOM 290 CB LEU A 18 -0.497 -12.338 69.293 1.00 23.24 C ATOM 291 CG LEU A 18 0.008 -11.038 69.940 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.281 -11.083 71.446 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.525 -10.879 69.713 1.00 62.50 C ATOM 0 H LEU A 18 -1.254 -10.617 67.716 1.00 13.32 H new ATOM 0 HA LEU A 18 0.954 -12.359 67.685 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.579 -12.409 69.407 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.065 -13.197 69.807 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.505 -10.190 69.486 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.074 -10.164 71.912 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.355 -11.180 71.608 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.232 -11.937 71.889 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.867 -9.954 70.177 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.050 -11.724 70.158 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.731 -10.846 68.643 1.00 62.50 H new ATOM 305 N HIS A 19 -1.935 -13.645 66.828 1.00 44.31 N ATOM 306 CA HIS A 19 -2.594 -14.824 66.288 1.00 21.24 C ATOM 307 C HIS A 19 -1.922 -15.380 65.027 1.00 30.12 C ATOM 308 O HIS A 19 -1.756 -16.585 64.915 1.00 12.43 O ATOM 309 CB HIS A 19 -4.054 -14.493 65.982 1.00 12.43 C ATOM 310 CG HIS A 19 -4.765 -15.736 65.526 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.977 -16.817 66.367 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.316 -16.089 64.318 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.630 -17.758 65.662 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.861 -17.366 64.407 1.00 31.43 N ATOM 0 H HIS A 19 -2.526 -12.815 66.880 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.519 -15.601 67.049 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.540 -14.088 66.870 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.110 -13.725 65.210 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.325 -15.469 63.434 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.931 -18.715 66.063 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.335 -17.890 63.671 1.00 31.43 H new ATOM 323 N LEU A 20 -1.547 -14.497 64.093 1.00 53.41 N ATOM 324 CA LEU A 20 -0.928 -14.913 62.813 1.00 33.53 C ATOM 325 C LEU A 20 -0.031 -16.148 62.990 1.00 54.01 C ATOM 326 O LEU A 20 1.160 -15.997 63.269 1.00 31.14 O ATOM 327 CB LEU A 20 -0.059 -13.771 62.255 1.00 25.23 C ATOM 328 CG LEU A 20 -0.806 -12.430 62.291 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.141 -11.315 61.837 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.005 -12.478 61.344 1.00 14.15 C ATOM 0 H LEU A 20 -1.658 -13.488 64.193 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.740 -15.156 62.127 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.860 -13.693 62.837 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.231 -14.000 61.230 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.152 -12.239 63.307 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.384 -10.360 61.860 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.001 -11.273 62.506 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.481 -11.517 60.821 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.531 -11.524 61.374 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.659 -12.670 60.328 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.681 -13.275 61.653 1.00 14.15 H new ATOM 342 N PRO A 21 -0.551 -17.370 62.885 1.00 5.43 N ATOM 343 CA PRO A 21 0.305 -18.577 63.120 1.00 4.55 C ATOM 344 C PRO A 21 1.418 -18.742 62.079 1.00 42.01 C ATOM 345 O PRO A 21 2.530 -19.158 62.400 1.00 40.55 O ATOM 346 CB PRO A 21 -0.696 -19.747 63.078 1.00 51.03 C ATOM 347 CG PRO A 21 -1.827 -19.263 62.227 1.00 52.01 C ATOM 348 CD PRO A 21 -1.931 -17.749 62.464 1.00 10.12 C ATOM 0 HA PRO A 21 0.846 -18.510 64.064 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.239 -20.642 62.655 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.040 -20.008 64.079 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.642 -19.480 61.175 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.757 -19.763 62.496 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.235 -17.221 61.560 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.665 -17.512 63.234 1.00 10.12 H new ATOM 356 N ASN A 22 1.093 -18.415 60.829 1.00 21.44 N ATOM 357 CA ASN A 22 2.048 -18.532 59.729 1.00 1.13 C ATOM 358 C ASN A 22 3.305 -17.688 59.936 1.00 54.44 C ATOM 359 O ASN A 22 4.393 -18.065 59.507 1.00 64.32 O ATOM 360 CB ASN A 22 1.382 -18.140 58.406 1.00 64.41 C ATOM 361 CG ASN A 22 0.268 -19.123 58.058 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.205 -20.216 58.621 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.609 -18.805 57.140 1.00 41.12 N ATOM 0 H ASN A 22 0.175 -18.067 60.553 1.00 21.44 H new ATOM 0 HA ASN A 22 2.360 -19.576 59.700 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.975 -17.132 58.481 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.125 -18.125 57.608 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.347 -19.463 56.890 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.555 -17.899 56.675 1.00 41.12 H new ATOM 370 N LEU A 23 3.138 -16.518 60.549 1.00 72.44 N ATOM 371 CA LEU A 23 4.251 -15.587 60.753 1.00 24.15 C ATOM 372 C LEU A 23 4.892 -15.726 62.127 1.00 4.35 C ATOM 373 O LEU A 23 4.209 -15.927 63.131 1.00 20.33 O ATOM 374 CB LEU A 23 3.776 -14.137 60.554 1.00 62.31 C ATOM 375 CG LEU A 23 3.296 -13.910 59.100 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.863 -14.465 58.866 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.332 -12.404 58.784 1.00 50.21 C ATOM 0 H LEU A 23 2.244 -16.190 60.914 1.00 72.44 H new ATOM 0 HA LEU A 23 5.009 -15.839 60.011 1.00 24.15 H new ATOM 0 HB2 LEU A 23 2.965 -13.917 61.248 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.589 -13.448 60.785 1.00 62.31 H new ATOM 0 HG LEU A 23 3.968 -14.452 58.434 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.567 -14.284 57.833 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.851 -15.537 59.065 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.165 -13.964 59.537 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.995 -12.239 57.761 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.676 -11.872 59.473 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.351 -12.033 58.894 1.00 50.21 H new ATOM 389 N ASN A 24 6.219 -15.587 62.158 1.00 53.33 N ATOM 390 CA ASN A 24 6.960 -15.667 63.409 1.00 34.12 C ATOM 391 C ASN A 24 6.852 -14.335 64.142 1.00 21.20 C ATOM 392 O ASN A 24 6.291 -13.374 63.613 1.00 4.03 O ATOM 393 CB ASN A 24 8.431 -16.029 63.159 1.00 54.45 C ATOM 394 CG ASN A 24 9.179 -14.882 62.487 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.379 -14.993 62.234 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.549 -13.789 62.167 1.00 10.10 N ATOM 0 H ASN A 24 6.796 -15.420 61.334 1.00 53.33 H new ATOM 0 HA ASN A 24 6.529 -16.456 64.025 1.00 34.12 H new ATOM 0 HB2 ASN A 24 8.913 -16.275 64.105 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.487 -16.919 62.532 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.049 -13.028 61.708 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.555 -13.694 62.375 1.00 10.10 H new ATOM 403 N GLU A 25 7.343 -14.290 65.366 1.00 2.50 N ATOM 404 CA GLU A 25 7.242 -13.079 66.170 1.00 70.01 C ATOM 405 C GLU A 25 7.963 -11.866 65.564 1.00 23.41 C ATOM 406 O GLU A 25 7.524 -10.738 65.766 1.00 54.44 O ATOM 407 CB GLU A 25 7.807 -13.348 67.564 1.00 41.34 C ATOM 408 CG GLU A 25 6.942 -14.393 68.272 1.00 14.41 C ATOM 409 CD GLU A 25 7.456 -14.620 69.689 1.00 31.22 C ATOM 410 OE1 GLU A 25 8.521 -14.112 70.000 1.00 60.43 O ATOM 411 OE2 GLU A 25 6.777 -15.299 70.442 1.00 53.54 O ATOM 0 H GLU A 25 7.813 -15.070 65.826 1.00 2.50 H new ATOM 0 HA GLU A 25 6.183 -12.826 66.210 1.00 70.01 H new ATOM 0 HB2 GLU A 25 8.835 -13.702 67.489 1.00 41.34 H new ATOM 0 HB3 GLU A 25 7.829 -12.425 68.144 1.00 41.34 H new ATOM 0 HG2 GLU A 25 5.905 -14.059 68.301 1.00 14.41 H new ATOM 0 HG3 GLU A 25 6.960 -15.330 67.715 1.00 14.41 H new ATOM 418 N GLU A 26 9.085 -12.056 64.873 1.00 15.03 N ATOM 419 CA GLU A 26 9.792 -10.885 64.347 1.00 73.00 C ATOM 420 C GLU A 26 8.972 -10.092 63.316 1.00 60.10 C ATOM 421 O GLU A 26 8.997 -8.852 63.322 1.00 20.24 O ATOM 422 CB GLU A 26 11.107 -11.332 63.707 1.00 33.15 C ATOM 423 CG GLU A 26 12.020 -11.923 64.783 1.00 23.24 C ATOM 424 CD GLU A 26 13.361 -12.314 64.172 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.470 -12.276 62.958 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.259 -12.647 64.928 1.00 33.33 O ATOM 0 H GLU A 26 9.510 -12.961 64.670 1.00 15.03 H new ATOM 0 HA GLU A 26 9.972 -10.219 65.191 1.00 73.00 H new ATOM 0 HB2 GLU A 26 10.913 -12.073 62.931 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.596 -10.486 63.224 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.173 -11.197 65.581 1.00 23.24 H new ATOM 0 HG3 GLU A 26 11.548 -12.796 65.233 1.00 23.24 H new ATOM 433 N GLN A 27 8.211 -10.773 62.457 1.00 53.11 N ATOM 434 CA GLN A 27 7.393 -10.038 61.496 1.00 10.33 C ATOM 435 C GLN A 27 6.382 -9.170 62.218 1.00 42.41 C ATOM 436 O GLN A 27 6.072 -8.058 61.790 1.00 34.43 O ATOM 437 CB GLN A 27 6.653 -10.984 60.545 1.00 64.43 C ATOM 438 CG GLN A 27 7.649 -11.746 59.673 1.00 31.30 C ATOM 439 CD GLN A 27 6.893 -12.654 58.708 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.507 -13.765 59.073 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.634 -12.235 57.498 1.00 5.41 N ATOM 0 H GLN A 27 8.145 -11.790 62.407 1.00 53.11 H new ATOM 0 HA GLN A 27 8.066 -9.413 60.910 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.049 -11.687 61.118 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.969 -10.415 59.915 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.272 -11.045 59.117 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.317 -12.339 60.298 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.955 -11.314 57.198 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.111 -12.828 56.854 1.00 5.41 H new ATOM 450 N ARG A 28 5.860 -9.707 63.311 1.00 62.14 N ATOM 451 CA ARG A 28 4.867 -8.998 64.092 1.00 4.15 C ATOM 452 C ARG A 28 5.406 -7.681 64.615 1.00 35.40 C ATOM 453 O ARG A 28 4.684 -6.686 64.681 1.00 32.24 O ATOM 454 CB ARG A 28 4.430 -9.876 65.254 1.00 51.12 C ATOM 455 CG ARG A 28 3.761 -11.128 64.694 1.00 62.14 C ATOM 456 CD ARG A 28 3.214 -11.958 65.845 1.00 71.02 C ATOM 457 NE ARG A 28 2.744 -13.253 65.359 1.00 31.13 N ATOM 458 CZ ARG A 28 2.695 -14.317 66.158 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.073 -14.217 67.403 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.271 -15.461 65.695 1.00 12.35 N ATOM 0 H ARG A 28 6.109 -10.628 63.673 1.00 62.14 H new ATOM 0 HA ARG A 28 4.016 -8.774 63.448 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.290 -10.148 65.866 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.738 -9.334 65.899 1.00 51.12 H new ATOM 0 HG2 ARG A 28 2.955 -10.851 64.014 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.479 -11.712 64.117 1.00 62.14 H new ATOM 0 HD2 ARG A 28 3.989 -12.104 66.597 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.396 -11.425 66.330 1.00 71.02 H new ATOM 0 HE ARG A 28 2.447 -13.344 64.387 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.406 -13.323 67.765 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.035 -15.032 68.015 1.00 41.20 H new ATOM 0 HH21 ARG A 28 1.977 -15.540 64.721 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.233 -16.276 66.307 1.00 12.35 H new ATOM 474 N ASN A 29 6.679 -7.677 64.989 1.00 24.15 N ATOM 475 CA ASN A 29 7.284 -6.465 65.506 1.00 60.44 C ATOM 476 C ASN A 29 7.164 -5.340 64.501 1.00 75.34 C ATOM 477 O ASN A 29 6.951 -4.186 64.875 1.00 70.51 O ATOM 478 CB ASN A 29 8.758 -6.690 65.842 1.00 73.24 C ATOM 479 CG ASN A 29 9.293 -5.486 66.610 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.486 -5.413 66.904 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.472 -4.528 66.952 1.00 22.23 N ATOM 0 H ASN A 29 7.300 -8.485 64.944 1.00 24.15 H new ATOM 0 HA ASN A 29 6.752 -6.192 66.417 1.00 60.44 H new ATOM 0 HB2 ASN A 29 8.872 -7.595 66.438 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.333 -6.836 64.927 1.00 73.24 H new ATOM 0 HD21 ASN A 29 8.819 -3.717 67.464 1.00 22.23 H new ATOM 0 HD22 ASN A 29 7.484 -4.591 66.707 1.00 22.23 H new ATOM 488 N GLY A 30 7.322 -5.664 63.219 1.00 62.31 N ATOM 489 CA GLY A 30 7.244 -4.620 62.209 1.00 31.33 C ATOM 490 C GLY A 30 5.912 -3.875 62.270 1.00 73.22 C ATOM 491 O GLY A 30 5.886 -2.648 62.171 1.00 3.32 O ATOM 0 H GLY A 30 7.498 -6.605 62.867 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.063 -3.914 62.351 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.370 -5.060 61.220 1.00 31.33 H new ATOM 495 N PHE A 31 4.806 -4.598 62.470 1.00 73.50 N ATOM 496 CA PHE A 31 3.512 -3.929 62.579 1.00 73.42 C ATOM 497 C PHE A 31 3.429 -3.007 63.787 1.00 41.15 C ATOM 498 O PHE A 31 2.867 -1.915 63.702 1.00 74.33 O ATOM 499 CB PHE A 31 2.347 -4.932 62.611 1.00 34.44 C ATOM 500 CG PHE A 31 2.196 -5.589 61.257 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.528 -4.893 60.242 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.725 -6.861 61.000 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.381 -5.464 58.977 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.577 -7.433 59.728 1.00 64.45 C ATOM 505 CZ PHE A 31 1.904 -6.733 58.718 1.00 32.21 C ATOM 0 H PHE A 31 4.780 -5.614 62.557 1.00 73.50 H new ATOM 0 HA PHE A 31 3.423 -3.317 61.681 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.528 -5.689 63.374 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.423 -4.421 62.882 1.00 34.44 H new ATOM 0 HD1 PHE A 31 1.125 -3.911 60.439 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.245 -7.399 61.779 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.863 -4.924 58.198 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.982 -8.414 59.527 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.790 -7.175 57.739 1.00 32.21 H new ATOM 515 N ILE A 32 3.958 -3.454 64.923 1.00 5.31 N ATOM 516 CA ILE A 32 3.888 -2.644 66.130 1.00 13.12 C ATOM 517 C ILE A 32 4.574 -1.298 65.963 1.00 53.33 C ATOM 518 O ILE A 32 4.066 -0.276 66.425 1.00 22.52 O ATOM 519 CB ILE A 32 4.534 -3.374 67.309 1.00 3.21 C ATOM 520 CG1 ILE A 32 3.803 -4.700 67.545 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.426 -2.487 68.559 1.00 2.52 C ATOM 522 CD1 ILE A 32 4.521 -5.507 68.630 1.00 12.55 C ATOM 0 H ILE A 32 4.429 -4.352 65.031 1.00 5.31 H new ATOM 0 HA ILE A 32 2.829 -2.474 66.324 1.00 13.12 H new ATOM 0 HB ILE A 32 5.583 -3.579 67.096 1.00 3.21 H new ATOM 0 HG12 ILE A 32 2.773 -4.509 67.844 1.00 51.24 H new ATOM 0 HG13 ILE A 32 3.765 -5.274 66.619 1.00 51.24 H new ATOM 0 HG21 ILE A 32 4.883 -2.996 69.407 1.00 2.52 H new ATOM 0 HG22 ILE A 32 4.942 -1.543 68.381 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.376 -2.291 68.776 1.00 2.52 H new ATOM 0 HD11 ILE A 32 3.995 -6.448 68.792 1.00 12.55 H new ATOM 0 HD12 ILE A 32 5.544 -5.713 68.314 1.00 12.55 H new ATOM 0 HD13 ILE A 32 4.536 -4.936 69.558 1.00 12.55 H new ATOM 534 N GLN A 33 5.750 -1.298 65.345 1.00 33.25 N ATOM 535 CA GLN A 33 6.479 -0.051 65.200 1.00 44.43 C ATOM 536 C GLN A 33 5.669 0.953 64.393 1.00 41.02 C ATOM 537 O GLN A 33 5.625 2.142 64.719 1.00 62.52 O ATOM 538 CB GLN A 33 7.803 -0.339 64.493 1.00 11.33 C ATOM 539 CG GLN A 33 8.650 -1.252 65.384 1.00 23.13 C ATOM 540 CD GLN A 33 9.961 -1.605 64.692 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.127 -1.340 63.501 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.889 -2.234 65.360 1.00 22.34 N ATOM 0 H GLN A 33 6.205 -2.121 64.949 1.00 33.25 H new ATOM 0 HA GLN A 33 6.665 0.377 66.185 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.621 -0.815 63.530 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.334 0.592 64.293 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.855 -0.756 66.333 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.096 -2.162 65.613 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.748 -2.452 66.346 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.755 -2.508 64.896 1.00 22.34 H new ATOM 551 N SER A 34 4.991 0.460 63.360 1.00 11.43 N ATOM 552 CA SER A 34 4.148 1.318 62.549 1.00 62.44 C ATOM 553 C SER A 34 3.031 1.921 63.386 1.00 44.14 C ATOM 554 O SER A 34 2.643 3.074 63.199 1.00 31.42 O ATOM 555 CB SER A 34 3.554 0.516 61.392 1.00 73.44 C ATOM 556 OG SER A 34 4.607 -0.095 60.656 1.00 55.11 O ATOM 0 H SER A 34 5.011 -0.518 63.071 1.00 11.43 H new ATOM 0 HA SER A 34 4.759 2.129 62.152 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.872 -0.244 61.773 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.972 1.169 60.742 1.00 73.44 H new ATOM 0 HG SER A 34 4.904 -0.905 61.121 1.00 55.11 H new ATOM 562 N LEU A 35 2.502 1.109 64.306 1.00 61.32 N ATOM 563 CA LEU A 35 1.411 1.551 65.161 1.00 34.02 C ATOM 564 C LEU A 35 1.829 2.745 65.998 1.00 42.43 C ATOM 565 O LEU A 35 1.048 3.675 66.198 1.00 22.40 O ATOM 566 CB LEU A 35 0.972 0.375 66.057 1.00 22.42 C ATOM 567 CG LEU A 35 -0.344 0.698 66.814 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.104 -0.607 67.110 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.058 1.398 68.159 1.00 41.21 C ATOM 0 H LEU A 35 2.812 0.152 64.473 1.00 61.32 H new ATOM 0 HA LEU A 35 0.571 1.868 64.543 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.832 -0.517 65.446 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.760 0.149 66.775 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.936 1.359 66.181 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.028 -0.378 67.642 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.340 -1.111 66.173 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -0.483 -1.258 67.726 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -0.999 1.611 68.666 1.00 41.21 H new ATOM 0 HD22 LEU A 35 0.552 0.747 68.785 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.476 2.331 67.977 1.00 41.21 H new ATOM 581 N LYS A 36 3.064 2.726 66.485 1.00 14.21 N ATOM 582 CA LYS A 36 3.541 3.833 67.296 1.00 33.34 C ATOM 583 C LYS A 36 3.497 5.150 66.528 1.00 11.12 C ATOM 584 O LYS A 36 3.146 6.188 67.087 1.00 20.33 O ATOM 585 CB LYS A 36 4.975 3.557 67.753 1.00 73.11 C ATOM 586 CG LYS A 36 5.432 4.661 68.712 1.00 31.42 C ATOM 587 CD LYS A 36 6.838 4.344 69.245 1.00 4.15 C ATOM 588 CE LYS A 36 7.885 4.435 68.124 1.00 25.42 C ATOM 589 NZ LYS A 36 7.609 5.615 67.257 1.00 71.12 N ATOM 0 H LYS A 36 3.737 1.974 66.336 1.00 14.21 H new ATOM 0 HA LYS A 36 2.884 3.922 68.161 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.029 2.587 68.247 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.640 3.513 66.890 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.437 5.622 68.198 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.730 4.747 69.542 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.094 5.040 70.044 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.850 3.344 69.678 1.00 4.15 H new ATOM 0 HE2 LYS A 36 8.883 4.516 68.554 1.00 25.42 H new ATOM 0 HE3 LYS A 36 7.869 3.524 67.526 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 8.449 5.828 66.683 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 6.806 5.405 66.631 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 7.379 6.437 67.852 1.00 71.12 H new ATOM 603 N ASP A 37 3.882 5.114 65.253 1.00 24.34 N ATOM 604 CA ASP A 37 3.894 6.336 64.452 1.00 34.10 C ATOM 605 C ASP A 37 2.508 6.980 64.345 1.00 0.00 C ATOM 606 O ASP A 37 2.371 8.201 64.428 1.00 4.30 O ATOM 607 CB ASP A 37 4.400 6.003 63.047 1.00 73.02 C ATOM 608 CG ASP A 37 4.650 7.288 62.264 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.526 8.350 62.850 1.00 40.14 O ATOM 610 OD2 ASP A 37 4.962 7.191 61.089 1.00 72.31 O ATOM 0 H ASP A 37 4.183 4.272 64.762 1.00 24.34 H new ATOM 0 HA ASP A 37 4.551 7.051 64.948 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.320 5.422 63.111 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.669 5.386 62.525 1.00 73.02 H new ATOM 615 N ASP A 38 1.482 6.144 64.160 1.00 14.53 N ATOM 616 CA ASP A 38 0.095 6.615 64.039 1.00 52.01 C ATOM 617 C ASP A 38 -0.857 5.750 64.869 1.00 55.12 C ATOM 618 O ASP A 38 -1.551 4.911 64.295 1.00 54.45 O ATOM 619 CB ASP A 38 -0.325 6.560 62.571 1.00 64.33 C ATOM 620 CG ASP A 38 -0.054 5.170 62.006 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.435 4.335 62.749 1.00 43.12 O ATOM 622 OD2 ASP A 38 -0.340 4.960 60.839 1.00 43.15 O ATOM 0 H ASP A 38 1.585 5.132 64.090 1.00 14.53 H new ATOM 0 HA ASP A 38 0.043 7.638 64.412 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.384 6.800 62.477 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.223 7.308 61.998 1.00 64.33 H new ATOM 627 N PRO A 39 -0.915 5.868 66.171 1.00 2.35 N ATOM 628 CA PRO A 39 -1.821 4.983 66.961 1.00 63.52 C ATOM 629 C PRO A 39 -3.295 5.097 66.538 1.00 2.21 C ATOM 630 O PRO A 39 -4.040 4.120 66.627 1.00 61.23 O ATOM 631 CB PRO A 39 -1.601 5.433 68.423 1.00 53.14 C ATOM 632 CG PRO A 39 -0.970 6.792 68.334 1.00 51.34 C ATOM 633 CD PRO A 39 -0.175 6.812 67.028 1.00 64.23 C ATOM 0 HA PRO A 39 -1.591 3.929 66.805 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.544 5.473 68.967 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -0.955 4.735 68.956 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.729 7.574 68.339 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.318 6.975 69.189 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.141 7.810 66.592 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.857 6.495 67.179 1.00 64.23 H new ATOM 641 N SER A 40 -3.717 6.273 66.069 1.00 4.33 N ATOM 642 CA SER A 40 -5.108 6.438 65.639 1.00 13.21 C ATOM 643 C SER A 40 -5.427 5.547 64.437 1.00 51.10 C ATOM 644 O SER A 40 -6.556 5.087 64.267 1.00 32.13 O ATOM 645 CB SER A 40 -5.367 7.898 65.270 1.00 51.14 C ATOM 646 OG SER A 40 -4.632 8.223 64.097 1.00 23.14 O ATOM 0 H SER A 40 -3.134 7.105 65.978 1.00 4.33 H new ATOM 0 HA SER A 40 -5.753 6.144 66.467 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.432 8.059 65.102 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.071 8.551 66.091 1.00 51.14 H new ATOM 0 HG SER A 40 -4.797 9.159 63.856 1.00 23.14 H new ATOM 652 N GLN A 41 -4.409 5.311 63.611 1.00 64.11 N ATOM 653 CA GLN A 41 -4.536 4.476 62.412 1.00 21.21 C ATOM 654 C GLN A 41 -4.261 3.011 62.677 1.00 63.34 C ATOM 655 O GLN A 41 -4.090 2.240 61.735 1.00 64.12 O ATOM 656 CB GLN A 41 -3.647 4.977 61.282 1.00 4.21 C ATOM 657 CG GLN A 41 -4.115 6.369 60.873 1.00 53.11 C ATOM 658 CD GLN A 41 -3.235 6.917 59.761 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.082 6.513 59.616 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.748 7.769 58.921 1.00 31.31 N ATOM 0 H GLN A 41 -3.473 5.691 63.752 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.579 4.561 62.106 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.606 5.008 61.605 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.697 4.297 60.432 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.152 6.328 60.539 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.084 7.038 61.733 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.705 8.098 59.049 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.193 8.107 58.135 1.00 31.31 H new ATOM 669 N SER A 42 -4.176 2.618 63.933 1.00 22.41 N ATOM 670 CA SER A 42 -3.863 1.233 64.217 1.00 32.10 C ATOM 671 C SER A 42 -4.899 0.339 63.566 1.00 23.14 C ATOM 672 O SER A 42 -4.586 -0.779 63.156 1.00 21.14 O ATOM 673 CB SER A 42 -3.874 0.998 65.726 1.00 2.01 C ATOM 674 OG SER A 42 -5.206 1.117 66.208 1.00 23.11 O ATOM 0 H SER A 42 -4.314 3.216 64.748 1.00 22.41 H new ATOM 0 HA SER A 42 -2.874 1.001 63.822 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.479 0.008 65.955 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.228 1.722 66.224 1.00 2.01 H new ATOM 0 HG SER A 42 -5.218 0.965 67.176 1.00 23.11 H new ATOM 680 N ALA A 43 -6.122 0.832 63.428 1.00 65.21 N ATOM 681 CA ALA A 43 -7.137 0.034 62.770 1.00 63.33 C ATOM 682 C ALA A 43 -6.761 -0.202 61.308 1.00 54.34 C ATOM 683 O ALA A 43 -6.903 -1.313 60.786 1.00 22.33 O ATOM 684 CB ALA A 43 -8.471 0.779 62.818 1.00 1.04 C ATOM 0 H ALA A 43 -6.426 1.750 63.752 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.217 -0.925 63.282 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.239 0.183 62.324 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -8.756 0.949 63.856 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.371 1.737 62.308 1.00 1.04 H new ATOM 690 N ASN A 44 -6.262 0.850 60.649 1.00 0.42 N ATOM 691 CA ASN A 44 -5.860 0.722 59.253 1.00 64.12 C ATOM 692 C ASN A 44 -4.763 -0.323 59.095 1.00 64.33 C ATOM 693 O ASN A 44 -4.753 -1.100 58.139 1.00 73.11 O ATOM 694 CB ASN A 44 -5.337 2.070 58.748 1.00 33.42 C ATOM 695 CG ASN A 44 -6.428 3.138 58.829 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.593 2.863 58.545 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.113 4.343 59.229 1.00 54.12 N ATOM 0 H ASN A 44 -6.131 1.778 61.053 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.729 0.410 58.674 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.476 2.377 59.342 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.995 1.970 57.718 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -6.835 5.060 59.307 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.146 4.566 59.463 1.00 54.12 H new ATOM 704 N LEU A 45 -3.845 -0.334 60.059 1.00 41.32 N ATOM 705 CA LEU A 45 -2.739 -1.281 60.054 1.00 63.54 C ATOM 706 C LEU A 45 -3.235 -2.709 60.183 1.00 61.15 C ATOM 707 O LEU A 45 -2.653 -3.640 59.627 1.00 54.24 O ATOM 708 CB LEU A 45 -1.791 -0.976 61.218 1.00 51.25 C ATOM 709 CG LEU A 45 -1.261 0.465 61.125 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.248 0.687 62.249 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.577 0.705 59.766 1.00 11.44 C ATOM 0 H LEU A 45 -3.848 0.305 60.854 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.215 -1.178 59.104 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.313 -1.116 62.165 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -0.956 -1.677 61.207 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.095 1.161 61.220 1.00 25.51 H new ATOM 0 HD11 LEU A 45 0.137 1.705 62.196 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -0.734 0.532 63.212 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.576 -0.018 62.141 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.209 1.730 59.720 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.258 0.014 59.652 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.296 0.541 58.963 1.00 11.44 H new ATOM 723 N LEU A 46 -4.290 -2.874 60.968 1.00 71.41 N ATOM 724 CA LEU A 46 -4.832 -4.194 61.225 1.00 61.10 C ATOM 725 C LEU A 46 -5.249 -4.895 59.941 1.00 31.50 C ATOM 726 O LEU A 46 -5.047 -6.102 59.797 1.00 54.02 O ATOM 727 CB LEU A 46 -6.034 -4.049 62.167 1.00 60.53 C ATOM 728 CG LEU A 46 -6.596 -5.425 62.566 1.00 44.45 C ATOM 729 CD1 LEU A 46 -5.618 -6.148 63.505 1.00 64.30 C ATOM 730 CD2 LEU A 46 -7.943 -5.226 63.282 1.00 0.20 C ATOM 0 H LEU A 46 -4.783 -2.113 61.434 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.059 -4.809 61.685 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -5.735 -3.502 63.061 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -6.813 -3.462 61.680 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.734 -6.031 61.670 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.028 -7.120 63.779 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -4.663 -6.287 62.999 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -5.468 -5.551 64.404 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.349 -6.196 63.569 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -7.795 -4.617 64.174 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -8.641 -4.724 62.612 1.00 0.20 H new ATOM 742 N ALA A 47 -5.836 -4.155 59.008 1.00 34.35 N ATOM 743 CA ALA A 47 -6.263 -4.776 57.761 1.00 53.05 C ATOM 744 C ALA A 47 -5.082 -5.301 56.940 1.00 12.35 C ATOM 745 O ALA A 47 -5.171 -6.362 56.321 1.00 23.24 O ATOM 746 CB ALA A 47 -7.048 -3.764 56.925 1.00 33.42 C ATOM 0 H ALA A 47 -6.023 -3.155 59.085 1.00 34.35 H new ATOM 0 HA ALA A 47 -6.893 -5.627 58.020 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.366 -4.231 55.993 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -7.924 -3.433 57.483 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.414 -2.906 56.703 1.00 33.42 H new ATOM 752 N GLU A 48 -3.985 -4.544 56.919 1.00 4.11 N ATOM 753 CA GLU A 48 -2.809 -4.939 56.148 1.00 71.31 C ATOM 754 C GLU A 48 -2.152 -6.219 56.659 1.00 53.14 C ATOM 755 O GLU A 48 -1.615 -6.997 55.870 1.00 1.34 O ATOM 756 CB GLU A 48 -1.781 -3.808 56.171 1.00 1.10 C ATOM 757 CG GLU A 48 -2.351 -2.585 55.452 1.00 43.35 C ATOM 758 CD GLU A 48 -1.309 -1.473 55.409 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.289 -1.619 56.061 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.546 -0.492 54.725 1.00 1.25 O ATOM 0 H GLU A 48 -3.887 -3.662 57.422 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.153 -5.138 55.133 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.528 -3.553 57.200 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.859 -4.131 55.687 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.649 -2.855 54.439 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.247 -2.236 55.966 1.00 43.35 H new ATOM 767 N ALA A 49 -2.150 -6.421 57.975 1.00 33.23 N ATOM 768 CA ALA A 49 -1.496 -7.602 58.528 1.00 2.00 C ATOM 769 C ALA A 49 -2.162 -8.893 58.084 1.00 71.01 C ATOM 770 O ALA A 49 -1.484 -9.877 57.783 1.00 35.52 O ATOM 771 CB ALA A 49 -1.502 -7.528 60.055 1.00 23.43 C ATOM 0 H ALA A 49 -2.581 -5.801 58.661 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.473 -7.611 58.152 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.013 -8.412 60.464 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -0.967 -6.635 60.378 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.531 -7.484 60.413 1.00 23.43 H new ATOM 777 N LYS A 50 -3.485 -8.893 58.035 1.00 4.25 N ATOM 778 CA LYS A 50 -4.203 -10.084 57.615 1.00 23.31 C ATOM 779 C LYS A 50 -3.820 -10.482 56.195 1.00 72.12 C ATOM 780 O LYS A 50 -3.704 -11.665 55.876 1.00 75.31 O ATOM 781 CB LYS A 50 -5.713 -9.828 57.693 1.00 25.20 C ATOM 782 CG LYS A 50 -6.479 -11.119 57.388 1.00 15.54 C ATOM 783 CD LYS A 50 -7.983 -10.836 57.409 1.00 73.13 C ATOM 784 CE LYS A 50 -8.751 -12.150 57.261 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.623 -12.945 58.515 1.00 30.21 N ATOM 0 H LYS A 50 -4.074 -8.096 58.276 1.00 4.25 H new ATOM 0 HA LYS A 50 -3.933 -10.902 58.283 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -5.978 -9.464 58.686 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -5.996 -9.051 56.983 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.185 -11.508 56.413 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.232 -11.884 58.124 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.258 -10.345 58.342 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.247 -10.155 56.600 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -9.801 -11.948 57.052 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.361 -12.718 56.416 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -9.388 -13.649 58.560 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -7.704 -13.431 58.525 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -8.688 -12.311 59.336 1.00 30.21 H new ATOM 799 N LYS A 51 -3.670 -9.475 55.339 1.00 23.43 N ATOM 800 CA LYS A 51 -3.353 -9.717 53.936 1.00 54.50 C ATOM 801 C LYS A 51 -2.033 -10.465 53.737 1.00 75.32 C ATOM 802 O LYS A 51 -1.956 -11.375 52.912 1.00 61.01 O ATOM 803 CB LYS A 51 -3.282 -8.363 53.224 1.00 24.15 C ATOM 804 CG LYS A 51 -3.092 -8.552 51.718 1.00 5.50 C ATOM 805 CD LYS A 51 -2.966 -7.176 51.061 1.00 53.11 C ATOM 806 CE LYS A 51 -2.939 -7.332 49.541 1.00 31.35 C ATOM 807 NZ LYS A 51 -2.062 -8.479 49.173 1.00 54.42 N ATOM 0 H LYS A 51 -3.762 -8.491 55.590 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.136 -10.352 53.521 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.196 -7.799 53.412 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.457 -7.777 53.629 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.200 -9.147 51.522 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.937 -9.096 51.296 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.803 -6.543 51.357 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -2.056 -6.681 51.402 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -3.948 -7.497 49.164 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -2.571 -6.416 49.078 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -1.783 -8.396 48.174 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -1.212 -8.472 49.772 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.578 -9.370 49.316 1.00 54.42 H new ATOM 821 N LEU A 52 -0.998 -10.088 54.483 1.00 14.24 N ATOM 822 CA LEU A 52 0.289 -10.760 54.337 1.00 55.12 C ATOM 823 C LEU A 52 0.180 -12.235 54.700 1.00 73.34 C ATOM 824 O LEU A 52 0.814 -13.091 54.080 1.00 73.02 O ATOM 825 CB LEU A 52 1.355 -10.071 55.205 1.00 71.21 C ATOM 826 CG LEU A 52 2.745 -10.704 54.965 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.260 -10.345 53.556 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.735 -10.168 56.011 1.00 45.20 C ATOM 0 H LEU A 52 -1.022 -9.341 55.177 1.00 14.24 H new ATOM 0 HA LEU A 52 0.590 -10.691 53.292 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.389 -9.007 54.972 1.00 71.21 H new ATOM 0 HB3 LEU A 52 1.087 -10.158 56.258 1.00 71.21 H new ATOM 0 HG LEU A 52 2.659 -11.787 55.050 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.240 -10.797 53.400 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.563 -10.722 52.807 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.342 -9.262 53.463 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.716 -10.612 55.845 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.808 -9.084 55.921 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.384 -10.427 57.010 1.00 45.20 H new ATOM 840 N ASN A 53 -0.607 -12.516 55.732 1.00 30.55 N ATOM 841 CA ASN A 53 -0.771 -13.883 56.203 1.00 12.22 C ATOM 842 C ASN A 53 -1.270 -14.814 55.108 1.00 20.35 C ATOM 843 O ASN A 53 -0.840 -15.966 55.019 1.00 22.15 O ATOM 844 CB ASN A 53 -1.774 -13.893 57.358 1.00 4.55 C ATOM 845 CG ASN A 53 -1.837 -15.276 57.995 1.00 21.40 C ATOM 846 OD1 ASN A 53 -2.792 -16.020 57.773 1.00 11.02 O ATOM 847 ND2 ASN A 53 -0.878 -15.661 58.790 1.00 12.51 N ATOM 0 H ASN A 53 -1.138 -11.819 56.255 1.00 30.55 H new ATOM 0 HA ASN A 53 0.206 -14.243 56.526 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.485 -13.154 58.105 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.761 -13.608 56.993 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -0.918 -16.581 59.230 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.088 -15.043 58.972 1.00 12.51 H new ATOM 854 N ASP A 54 -2.195 -14.324 54.291 1.00 50.01 N ATOM 855 CA ASP A 54 -2.751 -15.147 53.230 1.00 62.34 C ATOM 856 C ASP A 54 -1.689 -15.648 52.255 1.00 11.11 C ATOM 857 O ASP A 54 -1.758 -16.788 51.795 1.00 73.25 O ATOM 858 CB ASP A 54 -3.804 -14.348 52.461 1.00 11.40 C ATOM 859 CG ASP A 54 -4.550 -15.262 51.494 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.306 -16.457 51.532 1.00 12.01 O ATOM 861 OD2 ASP A 54 -5.356 -14.754 50.732 1.00 44.54 O ATOM 0 H ASP A 54 -2.569 -13.377 54.342 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.199 -16.021 53.703 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.507 -13.892 53.158 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.327 -13.536 51.912 1.00 11.40 H new