USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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 22 ASN : amide:sc= 0.192! K(o=-2.6!,f=-6.3) USER MOD Set 1.2: A 53 ASN : amide:sc= -2.82! C(o=-2.6!,f=-10!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 12 ASN : amide:sc= -0.0574 X(o=-0.057,f=-0.17) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -4.5! C(o=-4.5!,f=-21!) USER MOD Single : A 27 GLN : amide:sc= -0.82 X(o=-0.82,f=-1.2) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.97 F(o=-2.6!,f=-0.97) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 34 SER OG : rot -42:sc= 1.2 USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= 0.0634 (180deg=-0.0106) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.45 F(o=-2.7,f=-0.45) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -127:sc= -1.29 (180deg=-3.73!) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.826 -2.621 70.789 1.00 23.31 N ATOM 168 CA GLN A 11 -7.116 -3.652 71.528 1.00 35.21 C ATOM 169 C GLN A 11 -7.102 -4.940 70.722 1.00 31.32 C ATOM 170 O GLN A 11 -6.110 -5.669 70.707 1.00 14.42 O ATOM 171 CB GLN A 11 -7.800 -3.893 72.876 1.00 43.44 C ATOM 172 CG GLN A 11 -6.937 -4.825 73.730 1.00 25.43 C ATOM 173 CD GLN A 11 -7.596 -5.046 75.087 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.589 -4.393 75.410 1.00 45.33 O ATOM 175 NE2 GLN A 11 -7.102 -5.934 75.906 1.00 62.12 N ATOM 0 HA GLN A 11 -6.091 -3.325 71.703 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.951 -2.945 73.393 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.785 -4.333 72.722 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.804 -5.780 73.221 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.945 -4.394 73.864 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.280 -6.474 75.637 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.538 -6.088 76.815 1.00 62.12 H new ATOM 184 N ASN A 12 -8.213 -5.205 70.047 1.00 13.41 N ATOM 185 CA ASN A 12 -8.325 -6.401 69.230 1.00 72.10 C ATOM 186 C ASN A 12 -7.204 -6.461 68.202 1.00 64.04 C ATOM 187 O ASN A 12 -6.699 -7.537 67.902 1.00 71.12 O ATOM 188 CB ASN A 12 -9.677 -6.443 68.515 1.00 65.50 C ATOM 189 CG ASN A 12 -9.857 -7.790 67.823 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.739 -7.882 66.602 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.139 -8.847 68.535 1.00 22.34 N ATOM 0 H ASN A 12 -9.042 -4.611 70.050 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.245 -7.263 69.892 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.482 -6.282 69.232 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.736 -5.638 67.783 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -10.262 -9.751 68.079 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.236 -8.769 69.547 1.00 22.34 H new ATOM 198 N ALA A 13 -6.824 -5.309 67.642 1.00 31.21 N ATOM 199 CA ALA A 13 -5.776 -5.313 66.633 1.00 71.52 C ATOM 200 C ALA A 13 -4.482 -5.850 67.221 1.00 24.53 C ATOM 201 O ALA A 13 -3.756 -6.596 66.562 1.00 54.55 O ATOM 202 CB ALA A 13 -5.554 -3.882 66.100 1.00 63.24 C ATOM 0 H ALA A 13 -7.214 -4.393 67.864 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.084 -5.958 65.810 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.768 -3.893 65.345 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.478 -3.512 65.656 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.259 -3.229 66.922 1.00 63.24 H new ATOM 208 N PHE A 14 -4.204 -5.501 68.471 1.00 65.22 N ATOM 209 CA PHE A 14 -2.995 -6.009 69.102 1.00 35.44 C ATOM 210 C PHE A 14 -2.978 -7.523 69.170 1.00 4.41 C ATOM 211 O PHE A 14 -1.970 -8.164 68.873 1.00 71.43 O ATOM 212 CB PHE A 14 -2.918 -5.501 70.540 1.00 55.01 C ATOM 213 CG PHE A 14 -1.623 -5.961 71.164 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.456 -5.202 71.022 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.599 -7.162 71.902 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.737 -5.639 71.612 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.406 -7.594 72.490 1.00 42.42 C ATOM 218 CZ PHE A 14 0.763 -6.834 72.345 1.00 2.31 C ATOM 0 H PHE A 14 -4.778 -4.889 69.051 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.156 -5.663 68.499 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.976 -4.413 70.557 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.765 -5.875 71.115 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.475 -4.281 70.458 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.500 -7.747 72.013 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.638 -5.054 71.502 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.385 -8.514 73.056 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.684 -7.169 72.798 1.00 2.31 H new ATOM 228 N TRP A 15 -4.087 -8.082 69.620 1.00 12.23 N ATOM 229 CA TRP A 15 -4.177 -9.516 69.789 1.00 25.15 C ATOM 230 C TRP A 15 -3.963 -10.282 68.483 1.00 25.25 C ATOM 231 O TRP A 15 -3.345 -11.346 68.473 1.00 74.33 O ATOM 232 CB TRP A 15 -5.523 -9.895 70.404 1.00 34.13 C ATOM 233 CG TRP A 15 -5.432 -11.306 70.865 1.00 51.05 C ATOM 234 CD1 TRP A 15 -4.949 -11.654 72.073 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.786 -12.545 70.189 1.00 12.12 C ATOM 236 NE1 TRP A 15 -4.963 -13.020 72.186 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.482 -13.623 71.055 1.00 34.20 C ATOM 238 CE3 TRP A 15 -6.335 -12.840 68.927 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -5.712 -14.948 70.681 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -6.570 -14.173 68.550 1.00 73.32 C ATOM 241 CH2 TRP A 15 -6.259 -15.223 69.425 1.00 14.45 C ATOM 0 H TRP A 15 -4.931 -7.567 69.873 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.371 -9.804 70.464 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -5.761 -9.235 71.238 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.322 -9.783 69.672 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -4.605 -10.966 72.832 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -4.631 -13.530 73.005 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -6.577 -12.038 68.245 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -5.469 -15.754 71.357 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -6.993 -14.390 67.580 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -6.442 -16.245 69.128 1.00 14.45 H new ATOM 252 N GLU A 16 -4.524 -9.758 67.392 1.00 74.21 N ATOM 253 CA GLU A 16 -4.430 -10.433 66.098 1.00 41.10 C ATOM 254 C GLU A 16 -3.000 -10.569 65.598 1.00 51.32 C ATOM 255 O GLU A 16 -2.666 -11.564 64.954 1.00 41.00 O ATOM 256 CB GLU A 16 -5.258 -9.686 65.050 1.00 2.25 C ATOM 257 CG GLU A 16 -6.740 -9.753 65.417 1.00 70.52 C ATOM 258 CD GLU A 16 -7.574 -9.064 64.343 1.00 51.23 C ATOM 259 OE1 GLU A 16 -6.988 -8.432 63.479 1.00 3.24 O ATOM 260 OE2 GLU A 16 -8.788 -9.176 64.399 1.00 0.43 O ATOM 0 H GLU A 16 -5.042 -8.879 67.378 1.00 74.21 H new ATOM 0 HA GLU A 16 -4.822 -11.439 66.249 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -4.935 -8.647 64.991 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.098 -10.126 64.066 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.051 -10.793 65.520 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -6.906 -9.274 66.382 1.00 70.52 H new ATOM 267 N ILE A 17 -2.151 -9.587 65.871 1.00 1.12 N ATOM 268 CA ILE A 17 -0.779 -9.687 65.395 1.00 74.12 C ATOM 269 C ILE A 17 -0.131 -10.944 65.961 1.00 52.43 C ATOM 270 O ILE A 17 0.557 -11.676 65.249 1.00 71.24 O ATOM 271 CB ILE A 17 0.029 -8.458 65.835 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.634 -7.153 65.355 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.439 -8.544 65.249 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.035 -7.247 63.879 1.00 11.10 C ATOM 0 H ILE A 17 -2.375 -8.743 66.399 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.789 -9.736 64.306 1.00 74.12 H new ATOM 0 HB ILE A 17 0.068 -8.447 66.924 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.515 -6.945 65.962 1.00 21.11 H new ATOM 0 HG13 ILE A 17 0.054 -6.319 65.496 1.00 21.11 H new ATOM 0 HG21 ILE A 17 2.016 -7.673 65.559 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.928 -9.450 65.608 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.380 -8.571 64.161 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.500 -6.312 63.568 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.148 -7.430 63.272 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.742 -8.066 63.745 1.00 11.10 H new ATOM 286 N LEU A 18 -0.363 -11.192 67.244 1.00 13.32 N ATOM 287 CA LEU A 18 0.192 -12.373 67.891 1.00 64.35 C ATOM 288 C LEU A 18 -0.356 -13.659 67.272 1.00 73.55 C ATOM 289 O LEU A 18 0.342 -14.669 67.186 1.00 1.11 O ATOM 290 CB LEU A 18 -0.157 -12.354 69.384 1.00 23.24 C ATOM 291 CG LEU A 18 0.361 -11.069 70.051 1.00 32.10 C ATOM 292 CD1 LEU A 18 0.107 -11.148 71.558 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.866 -10.889 69.789 1.00 62.50 C ATOM 0 H LEU A 18 -0.926 -10.597 67.852 1.00 13.32 H new ATOM 0 HA LEU A 18 1.273 -12.353 67.752 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.237 -12.424 69.510 1.00 23.24 H new ATOM 0 HB3 LEU A 18 0.278 -13.224 69.875 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.167 -10.214 69.628 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.472 -10.239 72.037 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -0.963 -11.250 71.742 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.630 -12.011 71.970 1.00 51.45 H new ATOM 0 HD21 LEU A 18 2.212 -9.974 70.270 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.411 -11.741 70.196 1.00 62.50 H new ATOM 0 HD23 LEU A 18 2.043 -10.824 68.715 1.00 62.50 H new ATOM 305 N HIS A 19 -1.632 -13.620 66.897 1.00 44.31 N ATOM 306 CA HIS A 19 -2.305 -14.793 66.346 1.00 21.24 C ATOM 307 C HIS A 19 -1.672 -15.350 65.070 1.00 30.12 C ATOM 308 O HIS A 19 -1.522 -16.555 64.950 1.00 12.43 O ATOM 309 CB HIS A 19 -3.768 -14.450 66.065 1.00 12.43 C ATOM 310 CG HIS A 19 -4.490 -15.682 65.597 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.689 -16.779 66.421 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.064 -16.009 64.392 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.355 -17.706 65.709 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.609 -17.288 64.466 1.00 31.43 N ATOM 0 H HIS A 19 -2.220 -12.790 66.965 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.208 -15.574 67.100 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.240 -14.059 66.966 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.831 -13.669 65.307 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.089 -15.371 63.521 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.649 -18.671 66.095 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.097 -17.797 63.729 1.00 31.43 H new ATOM 323 N LEU A 20 -1.316 -14.474 64.130 1.00 53.41 N ATOM 324 CA LEU A 20 -0.743 -14.899 62.834 1.00 33.53 C ATOM 325 C LEU A 20 0.154 -16.141 62.978 1.00 54.01 C ATOM 326 O LEU A 20 1.355 -15.995 63.213 1.00 31.14 O ATOM 327 CB LEU A 20 0.098 -13.756 62.241 1.00 25.23 C ATOM 328 CG LEU A 20 -0.626 -12.410 62.374 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.245 -11.309 61.767 1.00 11.51 C ATOM 330 CD2 LEU A 20 -1.957 -12.463 61.626 1.00 14.15 C ATOM 0 H LEU A 20 -1.411 -13.464 64.233 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.577 -15.150 62.178 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.060 -13.707 62.750 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.304 -13.959 61.190 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.810 -12.202 63.428 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.265 -10.350 61.859 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.197 -11.266 62.295 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.424 -11.526 60.714 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.467 -11.505 61.723 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.774 -12.671 60.572 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.581 -13.251 62.048 1.00 14.15 H new ATOM 342 N PRO A 21 -0.372 -17.364 62.879 1.00 5.43 N ATOM 343 CA PRO A 21 0.489 -18.577 63.064 1.00 4.55 C ATOM 344 C PRO A 21 1.539 -18.727 61.958 1.00 42.01 C ATOM 345 O PRO A 21 2.662 -19.170 62.196 1.00 40.55 O ATOM 346 CB PRO A 21 -0.516 -19.742 63.062 1.00 51.03 C ATOM 347 CG PRO A 21 -1.677 -19.250 62.258 1.00 52.01 C ATOM 348 CD PRO A 21 -1.769 -17.738 62.512 1.00 10.12 C ATOM 0 HA PRO A 21 1.076 -18.527 63.981 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.081 -20.638 62.619 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.820 -20.003 64.076 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.531 -19.458 61.198 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.597 -19.751 62.558 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.109 -17.202 61.626 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.471 -17.507 63.314 1.00 10.12 H new ATOM 356 N ASN A 22 1.138 -18.355 60.745 1.00 21.44 N ATOM 357 CA ASN A 22 2.005 -18.438 59.573 1.00 1.13 C ATOM 358 C ASN A 22 3.287 -17.618 59.728 1.00 54.44 C ATOM 359 O ASN A 22 4.328 -17.960 59.168 1.00 64.32 O ATOM 360 CB ASN A 22 1.251 -17.970 58.319 1.00 64.41 C ATOM 361 CG ASN A 22 0.078 -18.903 58.004 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.015 -20.018 58.522 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.848 -18.519 57.151 1.00 41.12 N ATOM 0 H ASN A 22 0.207 -17.989 60.547 1.00 21.44 H new ATOM 0 HA ASN A 22 2.292 -19.484 59.471 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.883 -16.955 58.469 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.934 -17.939 57.470 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.619 -19.145 56.919 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.795 -17.595 56.722 1.00 41.12 H new ATOM 370 N LEU A 23 3.176 -16.486 60.425 1.00 72.44 N ATOM 371 CA LEU A 23 4.297 -15.552 60.580 1.00 24.15 C ATOM 372 C LEU A 23 5.137 -15.809 61.821 1.00 4.35 C ATOM 373 O LEU A 23 4.635 -16.211 62.872 1.00 20.33 O ATOM 374 CB LEU A 23 3.837 -14.085 60.631 1.00 62.31 C ATOM 375 CG LEU A 23 3.044 -13.616 59.380 1.00 5.24 C ATOM 376 CD1 LEU A 23 4.015 -13.183 58.269 1.00 2.41 C ATOM 377 CD2 LEU A 23 2.106 -14.696 58.847 1.00 50.21 C ATOM 0 H LEU A 23 2.319 -16.191 60.893 1.00 72.44 H new ATOM 0 HA LEU A 23 4.906 -15.729 59.693 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.215 -13.943 61.515 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.712 -13.447 60.751 1.00 62.31 H new ATOM 0 HG LEU A 23 2.431 -12.770 59.690 1.00 5.24 H new ATOM 0 HD11 LEU A 23 3.448 -12.856 57.397 1.00 2.41 H new ATOM 0 HD12 LEU A 23 4.635 -12.361 58.627 1.00 2.41 H new ATOM 0 HD13 LEU A 23 4.651 -14.024 57.994 1.00 2.41 H new ATOM 0 HD21 LEU A 23 1.575 -14.318 57.973 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.686 -15.576 58.567 1.00 50.21 H new ATOM 0 HD23 LEU A 23 1.386 -14.966 59.620 1.00 50.21 H new ATOM 389 N ASN A 24 6.431 -15.542 61.671 1.00 53.33 N ATOM 390 CA ASN A 24 7.391 -15.702 62.752 1.00 34.12 C ATOM 391 C ASN A 24 7.269 -14.531 63.723 1.00 21.20 C ATOM 392 O ASN A 24 6.558 -13.562 63.453 1.00 4.03 O ATOM 393 CB ASN A 24 8.808 -15.724 62.172 1.00 54.45 C ATOM 394 CG ASN A 24 9.180 -14.347 61.605 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.871 -13.313 62.196 1.00 52.10 O ATOM 396 ND2 ASN A 24 9.782 -14.265 60.463 1.00 10.10 N ATOM 0 H ASN A 24 6.840 -15.210 60.798 1.00 53.33 H new ATOM 0 HA ASN A 24 7.190 -16.636 63.277 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.520 -16.009 62.947 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.874 -16.477 61.386 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.995 -13.351 60.063 1.00 10.10 H new ATOM 0 HD22 ASN A 24 10.044 -15.114 59.962 1.00 10.10 H new ATOM 403 N GLU A 25 7.967 -14.620 64.841 1.00 2.50 N ATOM 404 CA GLU A 25 7.933 -13.554 65.832 1.00 70.01 C ATOM 405 C GLU A 25 8.490 -12.233 65.281 1.00 23.41 C ATOM 406 O GLU A 25 8.041 -11.156 65.672 1.00 54.44 O ATOM 407 CB GLU A 25 8.749 -13.968 67.057 1.00 41.34 C ATOM 408 CG GLU A 25 8.096 -15.178 67.726 1.00 14.41 C ATOM 409 CD GLU A 25 8.867 -15.555 68.986 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.932 -14.997 69.193 1.00 53.54 O ATOM 411 OE2 GLU A 25 8.383 -16.398 69.724 1.00 60.43 O ATOM 0 H GLU A 25 8.561 -15.412 65.086 1.00 2.50 H new ATOM 0 HA GLU A 25 6.890 -13.392 66.102 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.770 -14.211 66.761 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.810 -13.139 67.762 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.060 -14.950 67.978 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.078 -16.021 67.035 1.00 14.41 H new ATOM 418 N GLU A 26 9.493 -12.305 64.403 1.00 15.03 N ATOM 419 CA GLU A 26 10.097 -11.079 63.873 1.00 73.00 C ATOM 420 C GLU A 26 9.074 -10.209 63.139 1.00 60.10 C ATOM 421 O GLU A 26 9.096 -8.976 63.247 1.00 20.24 O ATOM 422 CB GLU A 26 11.235 -11.451 62.916 1.00 33.15 C ATOM 423 CG GLU A 26 11.980 -10.191 62.461 1.00 23.24 C ATOM 424 CD GLU A 26 13.044 -10.563 61.434 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.137 -11.734 61.106 1.00 33.33 O ATOM 426 OE2 GLU A 26 13.750 -9.673 60.991 1.00 64.52 O ATOM 0 H GLU A 26 9.896 -13.173 64.051 1.00 15.03 H new ATOM 0 HA GLU A 26 10.480 -10.501 64.714 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.927 -12.132 63.411 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.834 -11.977 62.050 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.278 -9.478 62.029 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.444 -9.702 63.318 1.00 23.24 H new ATOM 433 N GLN A 27 8.165 -10.844 62.417 1.00 53.11 N ATOM 434 CA GLN A 27 7.138 -10.098 61.702 1.00 10.33 C ATOM 435 C GLN A 27 6.275 -9.296 62.656 1.00 42.41 C ATOM 436 O GLN A 27 5.839 -8.189 62.336 1.00 34.43 O ATOM 437 CB GLN A 27 6.243 -11.064 60.945 1.00 64.43 C ATOM 438 CG GLN A 27 7.041 -11.812 59.872 1.00 31.30 C ATOM 439 CD GLN A 27 7.454 -10.847 58.766 1.00 54.30 C ATOM 440 OE1 GLN A 27 8.427 -10.108 58.913 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.737 -10.783 57.672 1.00 5.41 N ATOM 0 H GLN A 27 8.115 -11.857 62.310 1.00 53.11 H new ATOM 0 HA GLN A 27 7.639 -9.415 61.016 1.00 10.33 H new ATOM 0 HB2 GLN A 27 5.800 -11.778 61.640 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.421 -10.519 60.481 1.00 64.43 H new ATOM 0 HG2 GLN A 27 7.925 -12.269 60.316 1.00 31.30 H new ATOM 0 HG3 GLN A 27 6.439 -12.620 59.456 1.00 31.30 H new ATOM 0 HE21 GLN A 27 5.931 -11.397 57.554 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.984 -10.119 56.938 1.00 5.41 H new ATOM 450 N ARG A 28 6.004 -9.874 63.821 1.00 62.14 N ATOM 451 CA ARG A 28 5.161 -9.203 64.792 1.00 4.15 C ATOM 452 C ARG A 28 5.756 -7.866 65.183 1.00 35.40 C ATOM 453 O ARG A 28 5.037 -6.882 65.357 1.00 32.24 O ATOM 454 CB ARG A 28 5.043 -10.080 66.037 1.00 51.12 C ATOM 455 CG ARG A 28 4.348 -11.391 65.677 1.00 62.14 C ATOM 456 CD ARG A 28 4.163 -12.226 66.942 1.00 71.02 C ATOM 457 NE ARG A 28 3.668 -13.554 66.601 1.00 31.13 N ATOM 458 CZ ARG A 28 3.700 -14.549 67.484 1.00 54.21 C ATOM 459 NH1 ARG A 28 4.188 -14.349 68.677 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.241 -15.726 67.156 1.00 12.35 N ATOM 0 H ARG A 28 6.350 -10.789 64.109 1.00 62.14 H new ATOM 0 HA ARG A 28 4.179 -9.034 64.350 1.00 4.15 H new ATOM 0 HB2 ARG A 28 6.033 -10.282 66.447 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.479 -9.558 66.810 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.381 -11.189 65.216 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.941 -11.942 64.947 1.00 62.14 H new ATOM 0 HD2 ARG A 28 5.111 -12.309 67.474 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.463 -11.730 67.614 1.00 71.02 H new ATOM 0 HE ARG A 28 3.290 -13.724 65.669 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.546 -13.429 68.934 1.00 41.20 H new ATOM 0 HH12 ARG A 28 4.212 -15.113 69.353 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.858 -15.882 66.224 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.265 -16.489 67.832 1.00 12.35 H new ATOM 474 N ASN A 29 7.078 -7.829 65.309 1.00 24.15 N ATOM 475 CA ASN A 29 7.740 -6.589 65.669 1.00 60.44 C ATOM 476 C ASN A 29 7.450 -5.488 64.666 1.00 75.34 C ATOM 477 O ASN A 29 7.300 -4.324 65.040 1.00 70.51 O ATOM 478 CB ASN A 29 9.251 -6.783 65.774 1.00 73.24 C ATOM 479 CG ASN A 29 9.870 -5.534 66.391 1.00 64.23 C ATOM 480 OD1 ASN A 29 9.087 -4.567 66.790 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 11.091 -5.435 66.508 1.00 22.23 N flip ATOM 0 H ASN A 29 7.698 -8.627 65.170 1.00 24.15 H new ATOM 0 HA ASN A 29 7.344 -6.293 66.641 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.477 -7.657 66.386 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.677 -6.966 64.787 1.00 73.24 H new ATOM 0 HD21 ASN A 29 11.697 -6.194 66.195 1.00 22.23 H new ATOM 0 HD22 ASN A 29 11.497 -4.594 66.919 1.00 22.23 H new ATOM 488 N GLY A 30 7.415 -5.843 63.381 1.00 62.31 N ATOM 489 CA GLY A 30 7.189 -4.825 62.363 1.00 31.33 C ATOM 490 C GLY A 30 5.878 -4.075 62.571 1.00 73.22 C ATOM 491 O GLY A 30 5.843 -2.850 62.457 1.00 3.32 O ATOM 0 H GLY A 30 7.536 -6.794 63.032 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.016 -4.115 62.373 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.184 -5.294 61.379 1.00 31.33 H new ATOM 495 N PHE A 31 4.807 -4.790 62.908 1.00 73.50 N ATOM 496 CA PHE A 31 3.536 -4.118 63.156 1.00 73.42 C ATOM 497 C PHE A 31 3.598 -3.192 64.362 1.00 41.15 C ATOM 498 O PHE A 31 3.020 -2.106 64.347 1.00 74.33 O ATOM 499 CB PHE A 31 2.382 -5.117 63.311 1.00 34.44 C ATOM 500 CG PHE A 31 2.103 -5.782 61.983 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.314 -5.108 61.041 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.631 -7.043 61.677 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.048 -5.691 59.800 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.365 -7.627 60.430 1.00 64.45 C ATOM 505 CZ PHE A 31 1.572 -6.949 59.492 1.00 32.21 C ATOM 0 H PHE A 31 4.792 -5.804 63.013 1.00 73.50 H new ATOM 0 HA PHE A 31 3.342 -3.506 62.276 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.636 -5.868 64.059 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.489 -4.603 63.666 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.910 -4.134 61.276 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.241 -7.564 62.400 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.437 -5.169 59.078 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.771 -8.599 60.192 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.367 -7.399 58.532 1.00 32.21 H new ATOM 515 N ILE A 32 4.274 -3.634 65.422 1.00 5.31 N ATOM 516 CA ILE A 32 4.353 -2.822 66.628 1.00 13.12 C ATOM 517 C ILE A 32 4.982 -1.466 66.359 1.00 53.33 C ATOM 518 O ILE A 32 4.502 -0.442 66.848 1.00 22.52 O ATOM 519 CB ILE A 32 5.184 -3.546 67.692 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.527 -4.891 68.020 1.00 51.24 C ATOM 521 CG2 ILE A 32 5.248 -2.679 68.958 1.00 2.52 C ATOM 522 CD1 ILE A 32 5.412 -5.693 68.979 1.00 12.55 C ATOM 0 H ILE A 32 4.763 -4.528 65.469 1.00 5.31 H new ATOM 0 HA ILE A 32 3.333 -2.667 66.979 1.00 13.12 H new ATOM 0 HB ILE A 32 6.193 -3.719 67.319 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.548 -4.726 68.470 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.365 -5.458 67.103 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.838 -3.189 69.719 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.712 -1.722 68.720 1.00 2.52 H new ATOM 0 HG23 ILE A 32 4.239 -2.510 69.334 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.934 -6.646 69.204 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.381 -5.874 68.514 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.552 -5.130 69.902 1.00 12.55 H new ATOM 534 N GLN A 33 6.074 -1.458 65.601 1.00 33.25 N ATOM 535 CA GLN A 33 6.756 -0.205 65.319 1.00 44.43 C ATOM 536 C GLN A 33 5.848 0.763 64.564 1.00 41.02 C ATOM 537 O GLN A 33 5.847 1.969 64.814 1.00 62.52 O ATOM 538 CB GLN A 33 8.001 -0.505 64.485 1.00 11.33 C ATOM 539 CG GLN A 33 8.963 -1.357 65.318 1.00 23.13 C ATOM 540 CD GLN A 33 10.197 -1.720 64.497 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.218 -1.519 63.283 1.00 3.21 O ATOM 542 NE2 GLN A 33 11.214 -2.289 65.085 1.00 22.34 N ATOM 0 H GLN A 33 6.496 -2.286 65.180 1.00 33.25 H new ATOM 0 HA GLN A 33 7.033 0.267 66.261 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.725 -1.032 63.572 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.485 0.424 64.183 1.00 11.33 H new ATOM 0 HG2 GLN A 33 9.261 -0.811 66.213 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.460 -2.265 65.651 1.00 23.13 H new ATOM 0 HE21 GLN A 33 11.194 -2.454 66.091 1.00 22.34 H new ATOM 0 HE22 GLN A 33 12.029 -2.568 64.538 1.00 22.34 H new ATOM 551 N SER A 34 5.062 0.237 63.639 1.00 11.43 N ATOM 552 CA SER A 34 4.157 1.089 62.893 1.00 62.44 C ATOM 553 C SER A 34 3.068 1.675 63.783 1.00 44.14 C ATOM 554 O SER A 34 2.559 2.765 63.518 1.00 31.42 O ATOM 555 CB SER A 34 3.513 0.292 61.758 1.00 73.44 C ATOM 556 OG SER A 34 2.641 -0.686 62.308 1.00 55.11 O ATOM 0 H SER A 34 5.032 -0.752 63.392 1.00 11.43 H new ATOM 0 HA SER A 34 4.740 1.915 62.486 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.959 0.960 61.098 1.00 73.44 H new ATOM 0 HB3 SER A 34 4.282 -0.189 61.153 1.00 73.44 H new ATOM 0 HG SER A 34 3.067 -1.104 63.086 1.00 55.11 H new ATOM 562 N LEU A 35 2.669 0.919 64.811 1.00 61.32 N ATOM 563 CA LEU A 35 1.587 1.372 65.678 1.00 34.02 C ATOM 564 C LEU A 35 1.905 2.678 66.410 1.00 42.43 C ATOM 565 O LEU A 35 1.041 3.548 66.515 1.00 22.40 O ATOM 566 CB LEU A 35 1.271 0.261 66.696 1.00 22.42 C ATOM 567 CG LEU A 35 0.053 0.625 67.573 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.244 0.525 66.756 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.021 -0.354 68.751 1.00 41.21 C ATOM 0 H LEU A 35 3.070 0.014 65.056 1.00 61.32 H new ATOM 0 HA LEU A 35 0.724 1.579 65.046 1.00 34.02 H new ATOM 0 HB2 LEU A 35 1.074 -0.672 66.168 1.00 22.42 H new ATOM 0 HB3 LEU A 35 2.140 0.091 67.331 1.00 22.42 H new ATOM 0 HG LEU A 35 0.166 1.647 67.934 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.093 0.785 67.388 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.196 1.213 65.912 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.364 -0.494 66.387 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -0.878 -0.106 69.377 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.130 -1.371 68.373 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.892 -0.282 69.341 1.00 41.21 H new ATOM 581 N LYS A 36 3.134 2.833 66.914 1.00 14.21 N ATOM 582 CA LYS A 36 3.464 4.073 67.612 1.00 33.34 C ATOM 583 C LYS A 36 3.503 5.259 66.661 1.00 11.12 C ATOM 584 O LYS A 36 3.109 6.365 67.023 1.00 20.33 O ATOM 585 CB LYS A 36 4.783 3.966 68.394 1.00 73.11 C ATOM 586 CG LYS A 36 5.971 3.877 67.442 1.00 31.42 C ATOM 587 CD LYS A 36 7.253 3.648 68.244 1.00 4.15 C ATOM 588 CE LYS A 36 8.467 3.872 67.341 1.00 25.42 C ATOM 589 NZ LYS A 36 8.464 2.862 66.245 1.00 71.12 N ATOM 0 H LYS A 36 3.886 2.146 66.855 1.00 14.21 H new ATOM 0 HA LYS A 36 2.665 4.241 68.334 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.897 4.833 69.045 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.760 3.086 69.037 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.822 3.062 66.734 1.00 31.42 H new ATOM 0 HG3 LYS A 36 6.053 4.795 66.860 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.289 4.329 69.095 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.267 2.635 68.646 1.00 4.15 H new ATOM 0 HE2 LYS A 36 8.442 4.878 66.923 1.00 25.42 H new ATOM 0 HE3 LYS A 36 9.386 3.791 67.922 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 9.355 2.925 65.712 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.371 1.909 66.651 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 7.664 3.046 65.606 1.00 71.12 H new ATOM 603 N ASP A 37 4.023 5.038 65.452 1.00 24.34 N ATOM 604 CA ASP A 37 4.131 6.136 64.493 1.00 34.10 C ATOM 605 C ASP A 37 2.777 6.771 64.158 1.00 0.00 C ATOM 606 O ASP A 37 2.671 7.992 64.044 1.00 4.30 O ATOM 607 CB ASP A 37 4.768 5.617 63.203 1.00 73.02 C ATOM 608 CG ASP A 37 5.067 6.782 62.265 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.110 7.394 62.428 1.00 72.31 O ATOM 610 OD2 ASP A 37 4.250 7.044 61.399 1.00 40.14 O ATOM 0 H ASP A 37 4.366 4.136 65.121 1.00 24.34 H new ATOM 0 HA ASP A 37 4.747 6.907 64.956 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.688 5.079 63.433 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.098 4.909 62.715 1.00 73.02 H new ATOM 615 N ASP A 38 1.745 5.936 63.997 1.00 14.53 N ATOM 616 CA ASP A 38 0.396 6.426 63.667 1.00 52.01 C ATOM 617 C ASP A 38 -0.683 5.751 64.523 1.00 55.12 C ATOM 618 O ASP A 38 -1.383 4.877 64.015 1.00 54.45 O ATOM 619 CB ASP A 38 0.112 6.147 62.191 1.00 64.33 C ATOM 620 CG ASP A 38 0.466 4.701 61.853 1.00 75.33 C ATOM 621 OD1 ASP A 38 -0.312 3.825 62.191 1.00 43.12 O ATOM 622 OD2 ASP A 38 1.511 4.491 61.259 1.00 43.15 O ATOM 0 H ASP A 38 1.814 4.922 64.089 1.00 14.53 H new ATOM 0 HA ASP A 38 0.366 7.496 63.872 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.940 6.332 61.974 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.691 6.827 61.566 1.00 64.33 H new ATOM 627 N PRO A 39 -0.855 6.080 65.779 1.00 2.35 N ATOM 628 CA PRO A 39 -1.902 5.392 66.594 1.00 63.52 C ATOM 629 C PRO A 39 -3.308 5.551 65.995 1.00 2.21 C ATOM 630 O PRO A 39 -4.148 4.664 66.133 1.00 61.23 O ATOM 631 CB PRO A 39 -1.785 6.055 67.985 1.00 53.14 C ATOM 632 CG PRO A 39 -1.051 7.343 67.753 1.00 51.34 C ATOM 633 CD PRO A 39 -0.131 7.101 66.556 1.00 64.23 C ATOM 0 HA PRO A 39 -1.751 4.313 66.632 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.769 6.236 68.418 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.244 5.414 68.681 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.747 8.157 67.550 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.476 7.628 68.634 1.00 51.34 H new ATOM 0 HD2 PRO A 39 0.026 8.011 65.978 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.852 6.748 66.868 1.00 64.23 H new ATOM 641 N SER A 40 -3.552 6.676 65.321 1.00 4.33 N ATOM 642 CA SER A 40 -4.858 6.916 64.701 1.00 13.21 C ATOM 643 C SER A 40 -5.195 5.847 63.660 1.00 51.10 C ATOM 644 O SER A 40 -6.350 5.453 63.502 1.00 32.13 O ATOM 645 CB SER A 40 -4.867 8.290 64.032 1.00 51.14 C ATOM 646 OG SER A 40 -4.502 9.279 64.985 1.00 23.14 O ATOM 0 H SER A 40 -2.874 7.426 65.191 1.00 4.33 H new ATOM 0 HA SER A 40 -5.611 6.875 65.488 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.172 8.303 63.193 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.857 8.505 63.629 1.00 51.14 H new ATOM 0 HG SER A 40 -4.505 10.161 64.558 1.00 23.14 H new ATOM 652 N GLN A 41 -4.167 5.404 62.942 1.00 64.11 N ATOM 653 CA GLN A 41 -4.311 4.400 61.884 1.00 21.21 C ATOM 654 C GLN A 41 -4.232 2.969 62.384 1.00 63.34 C ATOM 655 O GLN A 41 -4.123 2.047 61.581 1.00 64.12 O ATOM 656 CB GLN A 41 -3.288 4.625 60.776 1.00 4.21 C ATOM 657 CG GLN A 41 -3.564 5.975 60.124 1.00 53.11 C ATOM 658 CD GLN A 41 -2.549 6.252 59.029 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.443 5.712 59.046 1.00 23.22 O ATOM 660 NE2 GLN A 41 -2.895 7.015 58.033 1.00 31.31 N ATOM 0 H GLN A 41 -3.209 5.729 63.075 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.317 4.535 61.486 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.278 4.602 61.184 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.351 3.828 60.036 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.571 5.985 59.706 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.523 6.764 60.875 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -3.813 7.459 58.026 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.248 7.169 57.260 1.00 31.31 H new ATOM 669 N SER A 42 -4.261 2.764 63.688 1.00 22.41 N ATOM 670 CA SER A 42 -4.156 1.406 64.194 1.00 32.10 C ATOM 671 C SER A 42 -5.275 0.562 63.621 1.00 23.14 C ATOM 672 O SER A 42 -5.096 -0.635 63.399 1.00 21.14 O ATOM 673 CB SER A 42 -4.252 1.415 65.719 1.00 2.01 C ATOM 674 OG SER A 42 -5.568 1.795 66.099 1.00 23.11 O ATOM 0 H SER A 42 -4.353 3.492 64.396 1.00 22.41 H new ATOM 0 HA SER A 42 -3.196 0.985 63.896 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.016 0.428 66.117 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.524 2.110 66.138 1.00 2.01 H new ATOM 0 HG SER A 42 -5.637 1.801 67.077 1.00 23.11 H new ATOM 680 N ALA A 43 -6.413 1.176 63.327 1.00 65.21 N ATOM 681 CA ALA A 43 -7.485 0.410 62.724 1.00 63.33 C ATOM 682 C ALA A 43 -7.044 -0.089 61.349 1.00 54.34 C ATOM 683 O ALA A 43 -7.277 -1.245 60.985 1.00 22.33 O ATOM 684 CB ALA A 43 -8.713 1.303 62.553 1.00 1.04 C ATOM 0 H ALA A 43 -6.611 2.163 63.489 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.727 -0.437 63.366 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.520 0.728 62.099 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.033 1.672 63.527 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.463 2.147 61.910 1.00 1.04 H new ATOM 690 N ASN A 44 -6.375 0.792 60.596 1.00 0.42 N ATOM 691 CA ASN A 44 -5.881 0.421 59.276 1.00 64.12 C ATOM 692 C ASN A 44 -4.900 -0.739 59.369 1.00 64.33 C ATOM 693 O ASN A 44 -4.880 -1.625 58.515 1.00 73.11 O ATOM 694 CB ASN A 44 -5.173 1.611 58.628 1.00 33.42 C ATOM 695 CG ASN A 44 -6.130 2.790 58.454 1.00 41.31 C ATOM 696 OD1 ASN A 44 -5.703 4.001 58.706 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.295 2.601 58.104 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.168 1.751 60.877 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.737 0.120 58.672 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.326 1.914 59.243 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.773 1.316 57.658 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.622 1.655 57.909 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -7.933 3.391 58.009 1.00 54.12 H new ATOM 704 N LEU A 45 -4.079 -0.717 60.423 1.00 41.32 N ATOM 705 CA LEU A 45 -3.090 -1.764 60.627 1.00 63.54 C ATOM 706 C LEU A 45 -3.762 -3.106 60.815 1.00 61.15 C ATOM 707 O LEU A 45 -3.246 -4.139 60.385 1.00 54.24 O ATOM 708 CB LEU A 45 -2.225 -1.461 61.860 1.00 51.25 C ATOM 709 CG LEU A 45 -1.514 -0.105 61.718 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.575 0.092 62.915 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.695 -0.057 60.413 1.00 11.44 C ATOM 0 H LEU A 45 -4.084 0.010 61.139 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.457 -1.798 59.740 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.849 -1.456 62.754 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.485 -2.251 61.992 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.261 0.688 61.689 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.066 1.051 62.824 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.154 0.075 63.838 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.163 -0.710 62.935 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.199 0.910 60.330 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.054 -0.849 60.424 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.360 -0.198 59.561 1.00 11.44 H new ATOM 723 N LEU A 46 -4.908 -3.093 61.482 1.00 71.41 N ATOM 724 CA LEU A 46 -5.612 -4.332 61.736 1.00 61.10 C ATOM 725 C LEU A 46 -5.937 -5.029 60.425 1.00 31.50 C ATOM 726 O LEU A 46 -5.789 -6.245 60.304 1.00 54.02 O ATOM 727 CB LEU A 46 -6.912 -3.980 62.475 1.00 60.53 C ATOM 728 CG LEU A 46 -7.629 -5.251 63.000 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.527 -4.877 64.191 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.500 -5.896 61.895 1.00 0.20 C ATOM 0 H LEU A 46 -5.359 -2.255 61.848 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.996 -5.004 62.334 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.689 -3.316 63.310 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.577 -3.436 61.804 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.869 -5.969 63.309 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -9.031 -5.770 64.561 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.917 -4.449 64.986 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -9.270 -4.147 63.871 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.991 -6.785 62.291 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.254 -5.182 61.563 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.869 -6.175 61.051 1.00 0.20 H new ATOM 742 N ALA A 47 -6.349 -4.249 59.431 1.00 34.35 N ATOM 743 CA ALA A 47 -6.663 -4.815 58.127 1.00 53.05 C ATOM 744 C ALA A 47 -5.429 -5.357 57.402 1.00 12.35 C ATOM 745 O ALA A 47 -5.495 -6.386 56.729 1.00 23.24 O ATOM 746 CB ALA A 47 -7.329 -3.751 57.254 1.00 33.42 C ATOM 0 H ALA A 47 -6.471 -3.239 59.502 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.337 -5.654 58.298 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.564 -4.176 56.278 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.248 -3.411 57.732 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.651 -2.907 57.129 1.00 33.42 H new ATOM 752 N GLU A 48 -4.318 -4.626 57.505 1.00 4.11 N ATOM 753 CA GLU A 48 -3.091 -5.008 56.814 1.00 71.31 C ATOM 754 C GLU A 48 -2.484 -6.320 57.292 1.00 53.14 C ATOM 755 O GLU A 48 -1.897 -7.052 56.494 1.00 1.34 O ATOM 756 CB GLU A 48 -2.052 -3.896 56.973 1.00 1.10 C ATOM 757 CG GLU A 48 -2.544 -2.630 56.270 1.00 43.35 C ATOM 758 CD GLU A 48 -1.485 -1.537 56.366 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.521 -1.737 57.087 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.651 -0.519 55.714 1.00 1.25 O ATOM 0 H GLU A 48 -4.245 -3.772 58.057 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.368 -5.157 55.770 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.880 -3.694 58.030 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.099 -4.212 56.550 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.762 -2.846 55.224 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.474 -2.289 56.726 1.00 43.35 H new ATOM 767 N ALA A 49 -2.568 -6.607 58.586 1.00 33.23 N ATOM 768 CA ALA A 49 -1.945 -7.826 59.080 1.00 2.00 C ATOM 769 C ALA A 49 -2.590 -9.086 58.518 1.00 71.01 C ATOM 770 O ALA A 49 -1.893 -10.023 58.126 1.00 35.52 O ATOM 771 CB ALA A 49 -2.024 -7.860 60.607 1.00 23.43 C ATOM 0 H ALA A 49 -3.042 -6.037 59.287 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.907 -7.812 58.747 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.557 -8.773 60.975 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.503 -6.995 61.018 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.068 -7.836 60.918 1.00 23.43 H new ATOM 777 N LYS A 50 -3.917 -9.116 58.476 1.00 4.25 N ATOM 778 CA LYS A 50 -4.602 -10.288 57.954 1.00 23.31 C ATOM 779 C LYS A 50 -4.252 -10.550 56.491 1.00 72.12 C ATOM 780 O LYS A 50 -4.068 -11.695 56.080 1.00 75.31 O ATOM 781 CB LYS A 50 -6.116 -10.106 58.103 1.00 25.20 C ATOM 782 CG LYS A 50 -6.839 -11.395 57.697 1.00 15.54 C ATOM 783 CD LYS A 50 -8.352 -11.185 57.796 1.00 73.13 C ATOM 784 CE LYS A 50 -9.066 -12.515 57.551 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.528 -12.343 57.782 1.00 30.21 N ATOM 0 H LYS A 50 -4.527 -8.361 58.789 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.272 -11.152 58.530 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.361 -9.851 59.134 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.454 -9.278 57.481 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.566 -11.673 56.679 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.532 -12.216 58.345 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.613 -10.795 58.780 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.676 -10.445 57.064 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.885 -12.855 56.531 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.669 -13.281 58.217 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -11.014 -13.247 57.616 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.691 -12.038 58.763 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.900 -11.624 57.129 1.00 30.21 H new ATOM 799 N LYS A 51 -4.202 -9.477 55.702 1.00 23.43 N ATOM 800 CA LYS A 51 -3.919 -9.604 54.274 1.00 54.50 C ATOM 801 C LYS A 51 -2.557 -10.224 53.975 1.00 75.32 C ATOM 802 O LYS A 51 -2.434 -11.053 53.073 1.00 61.01 O ATOM 803 CB LYS A 51 -4.006 -8.221 53.621 1.00 24.15 C ATOM 804 CG LYS A 51 -3.841 -8.351 52.103 1.00 5.50 C ATOM 805 CD LYS A 51 -4.024 -6.977 51.443 1.00 53.11 C ATOM 806 CE LYS A 51 -2.872 -6.034 51.826 1.00 31.35 C ATOM 807 NZ LYS A 51 -3.188 -5.364 53.120 1.00 54.42 N ATOM 0 H LYS A 51 -4.352 -8.521 56.023 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.666 -10.282 53.861 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.966 -7.759 53.853 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -3.232 -7.569 54.025 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.854 -8.750 51.868 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -4.572 -9.056 51.707 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.063 -7.090 50.360 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -4.975 -6.543 51.753 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -1.942 -6.595 51.912 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -2.723 -5.288 51.045 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -3.098 -4.334 53.009 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -4.161 -5.598 53.403 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.526 -5.692 53.852 1.00 54.42 H new ATOM 821 N LEU A 52 -1.532 -9.811 54.714 1.00 14.24 N ATOM 822 CA LEU A 52 -0.194 -10.340 54.476 1.00 55.12 C ATOM 823 C LEU A 52 -0.153 -11.844 54.699 1.00 73.34 C ATOM 824 O LEU A 52 0.555 -12.571 54.003 1.00 73.02 O ATOM 825 CB LEU A 52 0.825 -9.643 55.396 1.00 71.21 C ATOM 826 CG LEU A 52 2.261 -10.100 55.070 1.00 72.12 C ATOM 827 CD1 LEU A 52 2.723 -9.509 53.726 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.193 -9.613 56.185 1.00 45.20 C ATOM 0 H LEU A 52 -1.598 -9.126 55.467 1.00 14.24 H new ATOM 0 HA LEU A 52 0.068 -10.141 53.437 1.00 55.12 H new ATOM 0 HB2 LEU A 52 0.747 -8.562 55.279 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.595 -9.868 56.437 1.00 71.21 H new ATOM 0 HG LEU A 52 2.286 -11.187 54.998 1.00 72.12 H new ATOM 0 HD11 LEU A 52 3.739 -9.842 53.512 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.056 -9.845 52.932 1.00 53.43 H new ATOM 0 HD13 LEU A 52 2.702 -8.421 53.781 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.214 -9.928 55.970 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.154 -8.525 56.243 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.875 -10.039 57.137 1.00 45.20 H new ATOM 840 N ASN A 53 -0.880 -12.291 55.714 1.00 30.55 N ATOM 841 CA ASN A 53 -0.879 -13.700 56.071 1.00 12.22 C ATOM 842 C ASN A 53 -1.297 -14.634 54.948 1.00 20.35 C ATOM 843 O ASN A 53 -0.722 -15.717 54.802 1.00 22.15 O ATOM 844 CB ASN A 53 -1.794 -13.912 57.276 1.00 4.55 C ATOM 845 CG ASN A 53 -1.589 -15.309 57.837 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.875 -16.111 57.241 1.00 11.02 O ATOM 847 ND2 ASN A 53 -2.164 -15.647 58.958 1.00 12.51 N ATOM 0 H ASN A 53 -1.473 -11.703 56.299 1.00 30.55 H new ATOM 0 HA ASN A 53 0.155 -13.955 56.303 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.580 -13.167 58.042 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.835 -13.777 56.982 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -2.021 -16.581 59.343 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.756 -14.978 59.450 1.00 12.51 H new ATOM 854 N ASP A 54 -2.295 -14.253 54.168 1.00 50.01 N ATOM 855 CA ASP A 54 -2.731 -15.127 53.095 1.00 62.34 C ATOM 856 C ASP A 54 -1.617 -15.405 52.087 1.00 11.11 C ATOM 857 O ASP A 54 -1.484 -16.524 51.592 1.00 73.25 O ATOM 858 CB ASP A 54 -3.924 -14.501 52.371 1.00 11.40 C ATOM 859 CG ASP A 54 -4.524 -15.506 51.391 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.075 -16.640 51.388 1.00 44.54 O ATOM 861 OD2 ASP A 54 -5.424 -15.126 50.661 1.00 12.01 O ATOM 0 H ASP A 54 -2.804 -13.373 54.253 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.017 -16.077 53.546 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.678 -14.191 53.095 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.607 -13.605 51.838 1.00 11.40 H new