USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 293 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 21 ASN :FLIP amide:sc= -0.0502 X(o=-4.2,f=-4) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -3.92! F(o=-6.2,f=-4!) USER MOD Single : A 9 GLN : amide:sc= -0.0209 X(o=-0.021,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -2.07 K(o=-2.1,f=-3.2!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.93! C(o=-5!,f=-2.9!) USER MOD Single : A 26 GLN : amide:sc= -3.01! C(o=-3!,f=-7.5!) USER MOD Single : A 28 ASN : amide:sc= -0.151 K(o=-0.15,f=-1.4!) USER MOD Single : A 32 GLN : amide:sc= -0.0694 X(o=-0.069,f=0) USER MOD Single : A 33 SER OG : rot 76:sc= 0.0482 USER MOD Single : A 41 SER OG : rot -170:sc= -1.76 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.9!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.731 7.089 -2.933 1.00 0.00 N ATOM 150 CA GLN A 9 1.814 5.993 -3.200 1.00 0.00 C ATOM 151 C GLN A 9 2.529 4.819 -3.871 1.00 0.00 C ATOM 152 O GLN A 9 2.361 3.669 -3.469 1.00 0.00 O ATOM 153 CB GLN A 9 0.659 6.495 -4.071 1.00 0.00 C ATOM 154 CG GLN A 9 -0.124 5.396 -4.763 1.00 0.00 C ATOM 155 CD GLN A 9 0.013 5.436 -6.274 1.00 0.00 C ATOM 156 OE1 GLN A 9 -0.572 6.288 -6.939 1.00 0.00 O ATOM 157 NE2 GLN A 9 0.790 4.509 -6.822 1.00 0.00 N ATOM 0 HA GLN A 9 1.418 5.631 -2.251 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.023 7.075 -3.450 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.057 7.173 -4.826 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.218 4.428 -4.398 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.177 5.484 -4.496 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.257 3.821 -6.232 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.920 4.485 -7.833 1.00 0.00 H new ATOM 166 N GLN A 10 3.323 5.113 -4.896 1.00 0.00 N ATOM 167 CA GLN A 10 4.051 4.074 -5.619 1.00 0.00 C ATOM 168 C GLN A 10 4.974 3.290 -4.686 1.00 0.00 C ATOM 169 O GLN A 10 5.025 2.060 -4.736 1.00 0.00 O ATOM 170 CB GLN A 10 4.866 4.694 -6.757 1.00 0.00 C ATOM 171 CG GLN A 10 4.842 3.874 -8.037 1.00 0.00 C ATOM 172 CD GLN A 10 5.733 4.454 -9.118 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.367 5.416 -9.788 1.00 0.00 O ATOM 174 NE2 GLN A 10 6.911 3.867 -9.291 1.00 0.00 N ATOM 0 H GLN A 10 3.479 6.059 -5.244 1.00 0.00 H new ATOM 0 HA GLN A 10 3.319 3.381 -6.035 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.481 5.692 -6.967 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.899 4.813 -6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.160 2.855 -7.817 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.819 3.816 -8.408 1.00 0.00 H new ATOM 0 HE21 GLN A 10 7.174 3.070 -8.711 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.553 4.213 -10.004 1.00 0.00 H new ATOM 183 N ASN A 11 5.702 4.012 -3.843 1.00 0.00 N ATOM 184 CA ASN A 11 6.630 3.389 -2.904 1.00 0.00 C ATOM 185 C ASN A 11 5.924 2.353 -2.031 1.00 0.00 C ATOM 186 O ASN A 11 6.425 1.243 -1.843 1.00 0.00 O ATOM 187 CB ASN A 11 7.284 4.460 -2.019 1.00 0.00 C ATOM 188 CG ASN A 11 8.788 4.516 -2.199 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.544 3.988 -1.383 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.231 5.160 -3.272 1.00 0.00 N ATOM 0 H ASN A 11 5.669 5.030 -3.789 1.00 0.00 H new ATOM 0 HA ASN A 11 7.400 2.878 -3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.856 5.434 -2.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.053 4.255 -0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.233 5.232 -3.446 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.569 5.583 -3.922 1.00 0.00 H new ATOM 197 N ALA A 12 4.766 2.719 -1.494 1.00 0.00 N ATOM 198 CA ALA A 12 4.008 1.816 -0.635 1.00 0.00 C ATOM 199 C ALA A 12 3.453 0.625 -1.422 1.00 0.00 C ATOM 200 O ALA A 12 3.186 -0.423 -0.848 1.00 0.00 O ATOM 201 CB ALA A 12 2.889 2.567 0.075 1.00 0.00 C ATOM 0 H ALA A 12 4.332 3.631 -1.637 1.00 0.00 H new ATOM 0 HA ALA A 12 4.690 1.421 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.334 1.877 0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.315 3.362 0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.215 3.000 -0.664 1.00 0.00 H new ATOM 207 N PHE A 13 3.290 0.786 -2.736 1.00 0.00 N ATOM 208 CA PHE A 13 2.775 -0.294 -3.585 1.00 0.00 C ATOM 209 C PHE A 13 3.605 -1.561 -3.405 1.00 0.00 C ATOM 210 O PHE A 13 3.084 -2.605 -3.014 1.00 0.00 O ATOM 211 CB PHE A 13 2.794 0.135 -5.055 1.00 0.00 C ATOM 212 CG PHE A 13 1.731 -0.518 -5.894 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.421 -1.860 -5.733 1.00 0.00 C ATOM 214 CD2 PHE A 13 1.045 0.214 -6.851 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.446 -2.459 -6.510 1.00 0.00 C ATOM 216 CE2 PHE A 13 0.069 -0.380 -7.631 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.230 -1.717 -7.460 1.00 0.00 C ATOM 0 H PHE A 13 3.505 1.649 -3.235 1.00 0.00 H new ATOM 0 HA PHE A 13 1.748 -0.504 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.672 1.217 -5.109 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.771 -0.097 -5.479 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.947 -2.444 -4.992 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.275 1.260 -6.989 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.213 -3.505 -6.375 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.458 0.201 -8.373 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.991 -2.183 -8.068 1.00 0.00 H new ATOM 227 N TYR A 14 4.901 -1.461 -3.686 1.00 0.00 N ATOM 228 CA TYR A 14 5.799 -2.604 -3.544 1.00 0.00 C ATOM 229 C TYR A 14 5.789 -3.112 -2.108 1.00 0.00 C ATOM 230 O TYR A 14 5.938 -4.306 -1.867 1.00 0.00 O ATOM 231 CB TYR A 14 7.221 -2.222 -3.961 1.00 0.00 C ATOM 232 CG TYR A 14 7.890 -3.251 -4.844 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.204 -3.841 -5.900 1.00 0.00 C ATOM 234 CD2 TYR A 14 9.208 -3.632 -4.624 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.812 -4.783 -6.708 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.820 -4.570 -5.425 1.00 0.00 C ATOM 237 CZ TYR A 14 9.119 -5.142 -6.466 1.00 0.00 C ATOM 238 OH TYR A 14 9.728 -6.081 -7.271 1.00 0.00 O ATOM 0 H TYR A 14 5.351 -0.606 -4.012 1.00 0.00 H new ATOM 0 HA TYR A 14 5.448 -3.402 -4.198 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.192 -1.268 -4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.826 -2.075 -3.066 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.179 -3.558 -6.092 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.761 -3.185 -3.811 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.266 -5.234 -7.523 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.845 -4.857 -5.239 1.00 0.00 H new ATOM 0 HH TYR A 14 10.650 -6.222 -6.969 1.00 0.00 H new ATOM 248 N GLU A 15 5.587 -2.202 -1.158 1.00 0.00 N ATOM 249 CA GLU A 15 5.528 -2.580 0.248 1.00 0.00 C ATOM 250 C GLU A 15 4.229 -3.321 0.510 1.00 0.00 C ATOM 251 O GLU A 15 4.233 -4.405 1.087 1.00 0.00 O ATOM 252 CB GLU A 15 5.638 -1.352 1.150 1.00 0.00 C ATOM 253 CG GLU A 15 6.765 -0.408 0.762 1.00 0.00 C ATOM 254 CD GLU A 15 8.115 -0.872 1.274 1.00 0.00 C ATOM 255 OE1 GLU A 15 8.445 -2.062 1.083 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.841 -0.045 1.866 1.00 0.00 O ATOM 0 H GLU A 15 5.462 -1.205 -1.336 1.00 0.00 H new ATOM 0 HA GLU A 15 6.371 -3.232 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.694 -0.807 1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.788 -1.680 2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.803 -0.320 -0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.553 0.586 1.155 1.00 0.00 H new ATOM 263 N VAL A 16 3.119 -2.754 0.036 1.00 0.00 N ATOM 264 CA VAL A 16 1.813 -3.392 0.168 1.00 0.00 C ATOM 265 C VAL A 16 1.961 -4.858 -0.175 1.00 0.00 C ATOM 266 O VAL A 16 1.464 -5.748 0.514 1.00 0.00 O ATOM 267 CB VAL A 16 0.804 -2.779 -0.808 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.515 -3.525 -0.761 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.607 -1.298 -0.522 1.00 0.00 C ATOM 0 H VAL A 16 3.100 -1.854 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 16 1.456 -3.251 1.188 1.00 0.00 H new ATOM 0 HB VAL A 16 1.206 -2.875 -1.817 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.215 -3.071 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.353 -4.568 -1.034 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.927 -3.473 0.247 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.114 -0.884 -1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.235 -1.170 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.559 -0.777 -0.628 1.00 0.00 H new ATOM 279 N LEU A 17 2.684 -5.067 -1.259 1.00 0.00 N ATOM 280 CA LEU A 17 2.982 -6.382 -1.767 1.00 0.00 C ATOM 281 C LEU A 17 4.081 -7.022 -0.913 1.00 0.00 C ATOM 282 O LEU A 17 4.053 -8.215 -0.615 1.00 0.00 O ATOM 283 CB LEU A 17 3.437 -6.241 -3.208 1.00 0.00 C ATOM 284 CG LEU A 17 2.392 -5.655 -4.153 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.904 -5.696 -5.578 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.078 -6.411 -4.040 1.00 0.00 C ATOM 0 H LEU A 17 3.085 -4.312 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 17 2.100 -7.021 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.325 -5.610 -3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.733 -7.222 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 17 2.211 -4.618 -3.871 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.153 -5.276 -6.247 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.822 -5.113 -5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.106 -6.729 -5.862 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.348 -5.976 -4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.237 -7.458 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.705 -6.342 -3.018 1.00 0.00 H new ATOM 298 N ASN A 18 5.035 -6.179 -0.517 1.00 0.00 N ATOM 299 CA ASN A 18 6.169 -6.561 0.320 1.00 0.00 C ATOM 300 C ASN A 18 6.778 -7.904 -0.083 1.00 0.00 C ATOM 301 O ASN A 18 7.657 -7.965 -0.942 1.00 0.00 O ATOM 302 CB ASN A 18 5.757 -6.577 1.801 1.00 0.00 C ATOM 303 CG ASN A 18 6.827 -7.167 2.705 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.982 -7.312 2.306 1.00 0.00 O ATOM 305 ND2 ASN A 18 6.443 -7.507 3.929 1.00 0.00 N ATOM 0 H ASN A 18 5.040 -5.192 -0.775 1.00 0.00 H new ATOM 0 HA ASN A 18 6.943 -5.809 0.168 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.537 -5.559 2.123 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.838 -7.152 1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.117 -7.907 4.582 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.474 -7.369 4.216 1.00 0.00 H new ATOM 312 N MET A 19 6.335 -8.965 0.573 1.00 0.00 N ATOM 313 CA MET A 19 6.868 -10.299 0.317 1.00 0.00 C ATOM 314 C MET A 19 5.794 -11.269 -0.170 1.00 0.00 C ATOM 315 O MET A 19 4.612 -10.935 -0.217 1.00 0.00 O ATOM 316 CB MET A 19 7.508 -10.842 1.597 1.00 0.00 C ATOM 317 CG MET A 19 9.022 -10.698 1.630 1.00 0.00 C ATOM 318 SD MET A 19 9.620 -9.967 3.166 1.00 0.00 S ATOM 319 CE MET A 19 9.639 -11.400 4.240 1.00 0.00 C ATOM 0 H MET A 19 5.608 -8.931 1.287 1.00 0.00 H new ATOM 0 HA MET A 19 7.612 -10.212 -0.475 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.083 -10.321 2.455 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.249 -11.895 1.704 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.479 -11.679 1.498 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.342 -10.081 0.790 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.988 -11.108 5.230 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.632 -11.811 4.316 1.00 0.00 H new ATOM 0 HE3 MET A 19 10.309 -12.155 3.828 1.00 0.00 H new ATOM 329 N PRO A 20 6.207 -12.501 -0.533 1.00 0.00 N ATOM 330 CA PRO A 20 5.291 -13.539 -1.010 1.00 0.00 C ATOM 331 C PRO A 20 4.311 -13.976 0.075 1.00 0.00 C ATOM 332 O PRO A 20 3.198 -14.410 -0.221 1.00 0.00 O ATOM 333 CB PRO A 20 6.212 -14.700 -1.391 1.00 0.00 C ATOM 334 CG PRO A 20 7.577 -14.107 -1.475 1.00 0.00 C ATOM 335 CD PRO A 20 7.597 -12.977 -0.498 1.00 0.00 C ATOM 0 HA PRO A 20 4.676 -13.186 -1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.173 -15.494 -0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.916 -15.141 -2.342 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.339 -14.847 -1.231 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.787 -13.754 -2.484 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.888 -13.308 0.499 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.300 -12.198 -0.793 1.00 0.00 H new ATOM 343 N ASN A 21 4.731 -13.848 1.336 1.00 0.00 N ATOM 344 CA ASN A 21 3.885 -14.220 2.471 1.00 0.00 C ATOM 345 C ASN A 21 2.475 -13.672 2.282 1.00 0.00 C ATOM 346 O ASN A 21 1.493 -14.277 2.713 1.00 0.00 O ATOM 347 CB ASN A 21 4.483 -13.691 3.775 1.00 0.00 C ATOM 348 CG ASN A 21 5.545 -14.613 4.340 1.00 0.00 C ATOM 349 OD1 ASN A 21 5.189 -15.879 4.531 1.00 0.00 O flip ATOM 350 ND2 ASN A 21 6.673 -14.194 4.602 1.00 0.00 N flip ATOM 0 H ASN A 21 5.650 -13.490 1.596 1.00 0.00 H new ATOM 0 HA ASN A 21 3.835 -15.308 2.524 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.917 -12.706 3.599 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.688 -13.563 4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.903 -13.214 4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.377 -14.827 4.981 1.00 0.00 H new ATOM 357 N LEU A 22 2.391 -12.527 1.613 1.00 0.00 N ATOM 358 CA LEU A 22 1.115 -11.887 1.333 1.00 0.00 C ATOM 359 C LEU A 22 1.049 -11.502 -0.137 1.00 0.00 C ATOM 360 O LEU A 22 2.074 -11.446 -0.811 1.00 0.00 O ATOM 361 CB LEU A 22 0.923 -10.658 2.226 1.00 0.00 C ATOM 362 CG LEU A 22 0.415 -9.388 1.540 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.157 -8.440 2.575 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.531 -8.715 0.753 1.00 0.00 C ATOM 0 H LEU A 22 3.200 -12.021 1.253 1.00 0.00 H new ATOM 0 HA LEU A 22 0.309 -12.588 1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.224 -10.919 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.877 -10.430 2.703 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.372 -9.660 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.517 -7.537 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.984 -8.924 3.095 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.618 -8.176 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.147 -7.815 0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.343 -8.448 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.904 -9.400 -0.008 1.00 0.00 H new ATOM 376 N ASN A 23 -0.166 -11.231 -0.613 1.00 0.00 N ATOM 377 CA ASN A 23 -0.406 -10.834 -2.010 1.00 0.00 C ATOM 378 C ASN A 23 -1.759 -11.359 -2.482 1.00 0.00 C ATOM 379 O ASN A 23 -1.875 -11.956 -3.552 1.00 0.00 O ATOM 380 CB ASN A 23 0.710 -11.334 -2.949 1.00 0.00 C ATOM 381 CG ASN A 23 0.459 -10.997 -4.408 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.876 -9.805 -4.818 1.00 0.00 O flip ATOM 383 ND2 ASN A 23 -0.093 -11.801 -5.159 1.00 0.00 N flip ATOM 0 H ASN A 23 -1.013 -11.279 -0.047 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.406 -9.745 -2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.659 -10.897 -2.640 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.808 -12.415 -2.844 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.398 -12.706 -4.802 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.246 -11.562 -6.139 1.00 0.00 H new ATOM 390 N GLU A 24 -2.785 -11.127 -1.675 1.00 0.00 N ATOM 391 CA GLU A 24 -4.132 -11.567 -2.009 1.00 0.00 C ATOM 392 C GLU A 24 -5.178 -10.463 -1.780 1.00 0.00 C ATOM 393 O GLU A 24 -5.499 -9.710 -2.699 1.00 0.00 O ATOM 394 CB GLU A 24 -4.499 -12.835 -1.222 1.00 0.00 C ATOM 395 CG GLU A 24 -3.381 -13.358 -0.332 1.00 0.00 C ATOM 396 CD GLU A 24 -3.691 -14.722 0.254 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.885 -15.009 0.489 1.00 0.00 O ATOM 398 OE2 GLU A 24 -2.743 -15.502 0.479 1.00 0.00 O ATOM 0 H GLU A 24 -2.710 -10.636 -0.784 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.140 -11.800 -3.074 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.373 -12.627 -0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.785 -13.617 -1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.459 -13.416 -0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.205 -12.650 0.478 1.00 0.00 H new ATOM 405 N ASP A 25 -5.721 -10.383 -0.568 1.00 0.00 N ATOM 406 CA ASP A 25 -6.743 -9.390 -0.242 1.00 0.00 C ATOM 407 C ASP A 25 -6.148 -8.094 0.304 1.00 0.00 C ATOM 408 O ASP A 25 -6.535 -6.997 -0.096 1.00 0.00 O ATOM 409 CB ASP A 25 -7.713 -9.973 0.780 1.00 0.00 C ATOM 410 CG ASP A 25 -8.967 -10.524 0.132 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.440 -9.930 -0.863 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.484 -11.553 0.617 1.00 0.00 O ATOM 0 H ASP A 25 -5.470 -10.996 0.208 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.264 -9.145 -1.168 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.216 -10.767 1.338 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.987 -9.201 1.499 1.00 0.00 H new ATOM 417 N GLN A 26 -5.235 -8.243 1.252 1.00 0.00 N ATOM 418 CA GLN A 26 -4.589 -7.114 1.919 1.00 0.00 C ATOM 419 C GLN A 26 -4.251 -5.974 0.978 1.00 0.00 C ATOM 420 O GLN A 26 -4.443 -4.802 1.306 1.00 0.00 O ATOM 421 CB GLN A 26 -3.309 -7.581 2.595 1.00 0.00 C ATOM 422 CG GLN A 26 -3.528 -8.089 4.008 1.00 0.00 C ATOM 423 CD GLN A 26 -3.325 -9.587 4.129 1.00 0.00 C ATOM 424 OE1 GLN A 26 -2.501 -10.173 3.426 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.080 -10.216 5.023 1.00 0.00 N ATOM 0 H GLN A 26 -4.917 -9.153 1.584 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.306 -6.737 2.648 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.859 -8.373 1.997 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.597 -6.756 2.619 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.843 -7.578 4.684 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.539 -7.836 4.328 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.750 -9.691 5.584 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.989 -11.224 5.148 1.00 0.00 H new ATOM 434 N ARG A 27 -3.724 -6.321 -0.172 1.00 0.00 N ATOM 435 CA ARG A 27 -3.325 -5.324 -1.150 1.00 0.00 C ATOM 436 C ARG A 27 -4.516 -4.847 -1.960 1.00 0.00 C ATOM 437 O ARG A 27 -4.503 -3.747 -2.504 1.00 0.00 O ATOM 438 CB ARG A 27 -2.237 -5.873 -2.063 1.00 0.00 C ATOM 439 CG ARG A 27 -1.137 -6.599 -1.298 1.00 0.00 C ATOM 440 CD ARG A 27 -1.574 -7.993 -0.877 1.00 0.00 C ATOM 441 NE ARG A 27 -2.517 -8.578 -1.839 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.289 -8.678 -3.154 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.105 -8.369 -3.656 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.241 -9.117 -3.966 1.00 0.00 N ATOM 0 H ARG A 27 -3.559 -7.286 -0.458 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.921 -4.467 -0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.685 -6.557 -2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.798 -5.053 -2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.245 -6.669 -1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.864 -6.021 -0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.699 -8.637 -0.786 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.039 -7.947 0.108 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.404 -8.931 -1.481 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.357 -8.052 -3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.940 -8.448 -4.659 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.152 -9.380 -3.589 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.063 -9.192 -4.968 1.00 0.00 H new ATOM 458 N ASN A 28 -5.558 -5.661 -2.028 1.00 0.00 N ATOM 459 CA ASN A 28 -6.748 -5.267 -2.762 1.00 0.00 C ATOM 460 C ASN A 28 -7.283 -3.956 -2.192 1.00 0.00 C ATOM 461 O ASN A 28 -7.665 -3.048 -2.933 1.00 0.00 O ATOM 462 CB ASN A 28 -7.813 -6.359 -2.680 1.00 0.00 C ATOM 463 CG ASN A 28 -8.560 -6.531 -3.984 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.503 -5.678 -4.869 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.280 -7.645 -4.112 1.00 0.00 N ATOM 0 H ASN A 28 -5.604 -6.582 -1.592 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.491 -5.124 -3.812 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.342 -7.303 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.521 -6.115 -1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.810 -7.814 -4.967 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.301 -8.328 -3.355 1.00 0.00 H new ATOM 472 N ALA A 29 -7.274 -3.858 -0.867 1.00 0.00 N ATOM 473 CA ALA A 29 -7.730 -2.657 -0.184 1.00 0.00 C ATOM 474 C ALA A 29 -6.575 -1.682 -0.005 1.00 0.00 C ATOM 475 O ALA A 29 -6.759 -0.465 -0.055 1.00 0.00 O ATOM 476 CB ALA A 29 -8.344 -3.012 1.161 1.00 0.00 C ATOM 0 H ALA A 29 -6.954 -4.600 -0.244 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.496 -2.178 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.680 -2.102 1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.194 -3.677 1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.599 -3.511 1.781 1.00 0.00 H new ATOM 482 N PHE A 30 -5.378 -2.227 0.193 1.00 0.00 N ATOM 483 CA PHE A 30 -4.185 -1.411 0.366 1.00 0.00 C ATOM 484 C PHE A 30 -3.816 -0.732 -0.944 1.00 0.00 C ATOM 485 O PHE A 30 -3.679 0.487 -0.997 1.00 0.00 O ATOM 486 CB PHE A 30 -3.023 -2.262 0.882 1.00 0.00 C ATOM 487 CG PHE A 30 -3.009 -2.402 2.367 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.166 -2.686 3.076 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.831 -2.225 3.056 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.134 -2.796 4.451 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.792 -2.327 4.419 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.944 -2.614 5.126 1.00 0.00 C ATOM 0 H PHE A 30 -5.211 -3.232 0.237 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.395 -0.639 1.106 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.079 -3.253 0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.083 -1.816 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.099 -2.822 2.549 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.925 -2.002 2.513 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.037 -3.024 4.997 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.859 -2.183 4.944 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.913 -2.696 6.202 1.00 0.00 H new ATOM 502 N ILE A 31 -3.693 -1.514 -2.014 1.00 0.00 N ATOM 503 CA ILE A 31 -3.377 -0.961 -3.315 1.00 0.00 C ATOM 504 C ILE A 31 -4.353 0.168 -3.628 1.00 0.00 C ATOM 505 O ILE A 31 -3.976 1.202 -4.178 1.00 0.00 O ATOM 506 CB ILE A 31 -3.456 -2.040 -4.417 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.432 -3.152 -4.160 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.224 -1.408 -5.775 1.00 0.00 C ATOM 509 CD1 ILE A 31 -2.789 -4.466 -4.822 1.00 0.00 C ATOM 0 H ILE A 31 -3.808 -2.527 -1.999 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.356 -0.579 -3.292 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.451 -2.485 -4.400 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.456 -2.826 -4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.340 -3.309 -3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.281 -2.175 -6.548 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.986 -0.650 -5.959 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.238 -0.944 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.021 -5.207 -4.598 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.750 -4.814 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.853 -4.324 -5.901 1.00 0.00 H new ATOM 521 N GLN A 32 -5.612 -0.035 -3.241 1.00 0.00 N ATOM 522 CA GLN A 32 -6.644 0.971 -3.444 1.00 0.00 C ATOM 523 C GLN A 32 -6.400 2.152 -2.510 1.00 0.00 C ATOM 524 O GLN A 32 -6.598 3.307 -2.887 1.00 0.00 O ATOM 525 CB GLN A 32 -8.030 0.375 -3.193 1.00 0.00 C ATOM 526 CG GLN A 32 -9.169 1.267 -3.660 1.00 0.00 C ATOM 527 CD GLN A 32 -10.155 0.534 -4.535 1.00 0.00 C ATOM 528 OE1 GLN A 32 -11.344 0.469 -4.227 1.00 0.00 O ATOM 529 NE2 GLN A 32 -9.672 -0.029 -5.638 1.00 0.00 N ATOM 0 H GLN A 32 -5.938 -0.888 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.602 1.317 -4.477 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.101 -0.587 -3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.145 0.181 -2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.689 1.671 -2.792 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.760 2.115 -4.210 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -8.679 0.048 -5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -10.295 -0.538 -6.265 1.00 0.00 H new ATOM 538 N SER A 33 -5.949 1.848 -1.294 1.00 0.00 N ATOM 539 CA SER A 33 -5.653 2.880 -0.305 1.00 0.00 C ATOM 540 C SER A 33 -4.575 3.813 -0.835 1.00 0.00 C ATOM 541 O SER A 33 -4.574 5.012 -0.552 1.00 0.00 O ATOM 542 CB SER A 33 -5.203 2.248 1.009 1.00 0.00 C ATOM 543 OG SER A 33 -6.310 1.976 1.851 1.00 0.00 O ATOM 0 H SER A 33 -5.781 0.895 -0.971 1.00 0.00 H new ATOM 0 HA SER A 33 -6.560 3.455 -0.118 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.662 1.324 0.805 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.510 2.917 1.519 1.00 0.00 H new ATOM 0 HG SER A 33 -6.782 1.181 1.525 1.00 0.00 H new ATOM 656 N SER A 41 -0.298 6.592 2.157 1.00 0.00 N ATOM 657 CA SER A 41 0.441 5.526 1.495 1.00 0.00 C ATOM 658 C SER A 41 1.385 4.856 2.480 1.00 0.00 C ATOM 659 O SER A 41 1.734 3.686 2.331 1.00 0.00 O ATOM 660 CB SER A 41 1.221 6.059 0.293 1.00 0.00 C ATOM 661 OG SER A 41 2.406 5.311 0.082 1.00 0.00 O ATOM 0 HA SER A 41 -0.276 4.790 1.131 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.596 6.015 -0.599 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.473 7.107 0.455 1.00 0.00 H new ATOM 0 HG SER A 41 2.963 5.763 -0.586 1.00 0.00 H new ATOM 667 N ALA A 42 1.778 5.596 3.503 1.00 0.00 N ATOM 668 CA ALA A 42 2.648 5.055 4.525 1.00 0.00 C ATOM 669 C ALA A 42 1.841 4.144 5.444 1.00 0.00 C ATOM 670 O ALA A 42 2.389 3.258 6.100 1.00 0.00 O ATOM 671 CB ALA A 42 3.316 6.172 5.313 1.00 0.00 C ATOM 0 H ALA A 42 1.508 6.569 3.645 1.00 0.00 H new ATOM 0 HA ALA A 42 3.438 4.472 4.052 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.965 5.741 6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.909 6.789 4.638 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.553 6.787 5.791 1.00 0.00 H new ATOM 677 N ASN A 43 0.525 4.364 5.470 1.00 0.00 N ATOM 678 CA ASN A 43 -0.378 3.564 6.281 1.00 0.00 C ATOM 679 C ASN A 43 -0.464 2.174 5.690 1.00 0.00 C ATOM 680 O ASN A 43 -0.320 1.166 6.381 1.00 0.00 O ATOM 681 CB ASN A 43 -1.765 4.198 6.270 1.00 0.00 C ATOM 682 CG ASN A 43 -1.911 5.302 7.298 1.00 0.00 C ATOM 683 OD1 ASN A 43 -1.283 6.355 7.191 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.744 5.065 8.306 1.00 0.00 N ATOM 0 H ASN A 43 0.064 5.097 4.932 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.008 3.513 7.305 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.968 4.602 5.278 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.513 3.429 6.460 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.883 5.770 9.030 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.245 4.178 8.356 1.00 0.00 H new ATOM 691 N VAL A 44 -0.668 2.151 4.385 1.00 0.00 N ATOM 692 CA VAL A 44 -0.739 0.915 3.633 1.00 0.00 C ATOM 693 C VAL A 44 0.580 0.171 3.753 1.00 0.00 C ATOM 694 O VAL A 44 0.614 -1.025 4.011 1.00 0.00 O ATOM 695 CB VAL A 44 -1.036 1.170 2.146 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.520 1.055 1.875 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.534 2.526 1.679 1.00 0.00 C ATOM 0 H VAL A 44 -0.789 2.990 3.818 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.553 0.320 4.048 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.499 0.407 1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.712 1.238 0.818 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.861 0.054 2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.057 1.790 2.474 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.769 2.657 0.623 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.018 3.312 2.258 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.545 2.583 1.821 1.00 0.00 H new ATOM 707 N LEU A 45 1.664 0.916 3.575 1.00 0.00 N ATOM 708 CA LEU A 45 3.013 0.375 3.673 1.00 0.00 C ATOM 709 C LEU A 45 3.294 -0.064 5.106 1.00 0.00 C ATOM 710 O LEU A 45 3.836 -1.143 5.346 1.00 0.00 O ATOM 711 CB LEU A 45 4.033 1.430 3.203 1.00 0.00 C ATOM 712 CG LEU A 45 5.408 1.411 3.889 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.338 2.033 5.277 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.986 0.003 3.944 1.00 0.00 C ATOM 0 H LEU A 45 1.632 1.912 3.359 1.00 0.00 H new ATOM 0 HA LEU A 45 3.104 -0.499 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.185 1.303 2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.594 2.417 3.348 1.00 0.00 H new ATOM 0 HG LEU A 45 6.084 2.017 3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.325 2.006 5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.004 3.067 5.196 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.635 1.472 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.959 0.028 4.436 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.312 -0.645 4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.101 -0.383 2.931 1.00 0.00 H new ATOM 725 N ALA A 46 2.906 0.776 6.061 1.00 0.00 N ATOM 726 CA ALA A 46 3.104 0.467 7.471 1.00 0.00 C ATOM 727 C ALA A 46 2.516 -0.899 7.787 1.00 0.00 C ATOM 728 O ALA A 46 3.197 -1.783 8.314 1.00 0.00 O ATOM 729 CB ALA A 46 2.468 1.541 8.342 1.00 0.00 C ATOM 0 H ALA A 46 2.454 1.673 5.884 1.00 0.00 H new ATOM 0 HA ALA A 46 4.173 0.445 7.684 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.624 1.297 9.393 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.925 2.506 8.122 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.399 1.591 8.136 1.00 0.00 H new ATOM 735 N GLU A 47 1.254 -1.080 7.430 1.00 0.00 N ATOM 736 CA GLU A 47 0.600 -2.347 7.649 1.00 0.00 C ATOM 737 C GLU A 47 1.077 -3.346 6.607 1.00 0.00 C ATOM 738 O GLU A 47 1.125 -4.546 6.862 1.00 0.00 O ATOM 739 CB GLU A 47 -0.919 -2.187 7.594 1.00 0.00 C ATOM 740 CG GLU A 47 -1.484 -1.333 8.719 1.00 0.00 C ATOM 741 CD GLU A 47 -2.706 -1.954 9.367 1.00 0.00 C ATOM 742 OE1 GLU A 47 -3.558 -2.496 8.630 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.812 -1.898 10.611 1.00 0.00 O ATOM 0 H GLU A 47 0.671 -0.367 6.991 1.00 0.00 H new ATOM 0 HA GLU A 47 0.858 -2.717 8.641 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.194 -1.742 6.638 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.381 -3.173 7.631 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.714 -1.180 9.476 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.745 -0.350 8.327 1.00 0.00 H new ATOM 750 N ALA A 48 1.457 -2.840 5.427 1.00 0.00 N ATOM 751 CA ALA A 48 1.950 -3.703 4.360 1.00 0.00 C ATOM 752 C ALA A 48 2.994 -4.680 4.888 1.00 0.00 C ATOM 753 O ALA A 48 3.101 -5.810 4.413 1.00 0.00 O ATOM 754 CB ALA A 48 2.535 -2.888 3.232 1.00 0.00 C ATOM 0 H ALA A 48 1.431 -1.847 5.194 1.00 0.00 H new ATOM 0 HA ALA A 48 1.101 -4.270 3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.895 -3.556 2.449 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.768 -2.230 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.364 -2.289 3.608 1.00 0.00 H new ATOM 760 N GLN A 49 3.760 -4.229 5.873 1.00 0.00 N ATOM 761 CA GLN A 49 4.798 -5.055 6.472 1.00 0.00 C ATOM 762 C GLN A 49 4.239 -5.911 7.606 1.00 0.00 C ATOM 763 O GLN A 49 4.795 -6.959 7.932 1.00 0.00 O ATOM 764 CB GLN A 49 5.933 -4.175 6.997 1.00 0.00 C ATOM 765 CG GLN A 49 6.943 -3.785 5.930 1.00 0.00 C ATOM 766 CD GLN A 49 8.377 -3.934 6.399 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.639 -4.079 7.594 1.00 0.00 O ATOM 768 NE2 GLN A 49 9.314 -3.899 5.459 1.00 0.00 N ATOM 0 H GLN A 49 3.681 -3.294 6.274 1.00 0.00 H new ATOM 0 HA GLN A 49 5.184 -5.721 5.700 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.509 -3.270 7.432 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.449 -4.702 7.799 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.788 -4.403 5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.768 -2.751 5.631 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.051 -3.777 4.481 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.297 -3.994 5.715 1.00 0.00 H new ATOM 777 N LYS A 50 3.140 -5.460 8.207 1.00 0.00 N ATOM 778 CA LYS A 50 2.528 -6.201 9.307 1.00 0.00 C ATOM 779 C LYS A 50 1.679 -7.357 8.793 1.00 0.00 C ATOM 780 O LYS A 50 1.732 -8.457 9.335 1.00 0.00 O ATOM 781 CB LYS A 50 1.663 -5.279 10.172 1.00 0.00 C ATOM 782 CG LYS A 50 0.697 -6.029 11.083 1.00 0.00 C ATOM 783 CD LYS A 50 -0.133 -5.074 11.926 1.00 0.00 C ATOM 784 CE LYS A 50 -1.544 -4.930 11.377 1.00 0.00 C ATOM 785 NZ LYS A 50 -2.536 -4.672 12.456 1.00 0.00 N ATOM 0 H LYS A 50 2.660 -4.596 7.955 1.00 0.00 H new ATOM 0 HA LYS A 50 3.339 -6.605 9.913 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.313 -4.652 10.782 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.095 -4.613 9.523 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.036 -6.651 10.480 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.257 -6.699 11.736 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.176 -5.437 12.953 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.350 -4.097 11.953 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.571 -4.113 10.656 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.819 -5.838 10.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.485 -4.580 12.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.529 -5.463 13.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.289 -3.792 12.952 1.00 0.00 H new ATOM 799 N LEU A 51 0.889 -7.097 7.761 1.00 0.00 N ATOM 800 CA LEU A 51 0.020 -8.128 7.200 1.00 0.00 C ATOM 801 C LEU A 51 0.852 -9.265 6.641 1.00 0.00 C ATOM 802 O LEU A 51 0.636 -10.431 6.963 1.00 0.00 O ATOM 803 CB LEU A 51 -0.900 -7.592 6.090 1.00 0.00 C ATOM 804 CG LEU A 51 -1.080 -6.075 6.018 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.492 -5.537 4.729 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.544 -5.699 6.128 1.00 0.00 C ATOM 0 H LEU A 51 0.830 -6.191 7.297 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.611 -8.480 8.016 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.511 -7.934 5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.883 -8.045 6.215 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.550 -5.628 6.859 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.627 -4.456 4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.572 -5.771 4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.997 -5.996 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.646 -4.615 6.074 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.100 -6.157 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.940 -6.054 7.079 1.00 0.00 H new ATOM 818 N ASN A 52 1.810 -8.917 5.798 1.00 0.00 N ATOM 819 CA ASN A 52 2.682 -9.918 5.195 1.00 0.00 C ATOM 820 C ASN A 52 3.235 -10.843 6.261 1.00 0.00 C ATOM 821 O ASN A 52 3.354 -12.051 6.057 1.00 0.00 O ATOM 822 CB ASN A 52 3.836 -9.253 4.458 1.00 0.00 C ATOM 823 CG ASN A 52 4.733 -10.259 3.767 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.436 -10.554 2.509 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.686 -10.766 4.358 1.00 0.00 N flip ATOM 0 H ASN A 52 2.005 -7.956 5.515 1.00 0.00 H new ATOM 0 HA ASN A 52 2.092 -10.495 4.483 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.439 -8.556 3.720 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.426 -8.668 5.164 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.880 -10.511 5.326 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.282 -11.441 3.879 1.00 0.00 H new ATOM 832 N ASP A 53 3.574 -10.261 7.400 1.00 0.00 N ATOM 833 CA ASP A 53 4.115 -11.027 8.501 1.00 0.00 C ATOM 834 C ASP A 53 2.996 -11.584 9.378 1.00 0.00 C ATOM 835 O ASP A 53 3.173 -12.596 10.056 1.00 0.00 O ATOM 836 CB ASP A 53 5.069 -10.180 9.341 1.00 0.00 C ATOM 837 CG ASP A 53 6.002 -9.340 8.491 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.175 -9.667 7.298 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.562 -8.355 9.018 1.00 0.00 O ATOM 0 H ASP A 53 3.483 -9.262 7.582 1.00 0.00 H new ATOM 0 HA ASP A 53 4.675 -11.862 8.080 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.490 -9.526 9.994 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.658 -10.833 9.985 1.00 0.00 H new ATOM 844 N VAL A 54 1.841 -10.914 9.365 1.00 0.00 N ATOM 845 CA VAL A 54 0.701 -11.343 10.160 1.00 0.00 C ATOM 846 C VAL A 54 0.361 -12.807 9.878 1.00 0.00 C ATOM 847 O VAL A 54 -0.230 -13.493 10.712 1.00 0.00 O ATOM 848 CB VAL A 54 -0.536 -10.449 9.891 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.290 -10.888 8.643 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.461 -10.438 11.099 1.00 0.00 C ATOM 0 H VAL A 54 1.676 -10.073 8.811 1.00 0.00 H new ATOM 0 HA VAL A 54 0.976 -11.244 11.210 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.176 -9.435 9.716 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.150 -10.236 8.489 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.629 -10.827 7.778 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.631 -11.916 8.767 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.324 -9.805 10.891 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.798 -11.453 11.308 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.925 -10.048 11.964 1.00 0.00 H new