USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=5 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 19 MET CE :methyl -136:sc= 0 (180deg=-0.00905) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.497 K(o=-6,f=-5.5) USER MOD Set 1.3: A 52 ASN : amide:sc= -5.53! C(o=-6!,f=-9.2!) USER MOD Single : A 9 GLN : amide:sc= -1.81! C(o=-1.8!,f=-5.5!) USER MOD Single : A 10 GLN : amide:sc= -0.16 K(o=-0.16,f=-1) 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= -1.45 K(o=-1.4,f=-0.2) USER MOD Single : A 23 ASN : amide:sc= -2.73! C(o=-2.7!,f=-7.3!) USER MOD Single : A 26 GLN : amide:sc= -8.25! C(o=-8.3!,f=-9.3!) USER MOD Single : A 28 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.014) USER MOD Single : A 32 GLN : amide:sc= -0.0473 X(o=-0.047,f=-0.29) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 133:sc= -2.72! USER MOD Single : A 43 ASN : amide:sc= -0.0459 K(o=-0.046,f=-1.4!) USER MOD Single : A 49 GLN : amide:sc=-0.00808 K(o=-0.0081,f=-1.1) USER MOD Single : A 50 LYS NZ :NH3+ 161:sc= -0.016 (180deg=-0.153) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.602 7.572 -2.041 1.00 0.00 N ATOM 150 CA GLN A 9 1.600 6.626 -2.500 1.00 0.00 C ATOM 151 C GLN A 9 2.237 5.494 -3.305 1.00 0.00 C ATOM 152 O GLN A 9 1.887 4.327 -3.138 1.00 0.00 O ATOM 153 CB GLN A 9 0.567 7.360 -3.355 1.00 0.00 C ATOM 154 CG GLN A 9 -0.592 6.492 -3.797 1.00 0.00 C ATOM 155 CD GLN A 9 -0.368 5.870 -5.164 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.532 5.052 -5.349 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.187 6.262 -6.133 1.00 0.00 N ATOM 0 HA GLN A 9 1.113 6.185 -1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.179 8.208 -2.790 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.062 7.765 -4.238 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.749 5.701 -3.064 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.502 7.091 -3.819 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.921 6.943 -5.936 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.083 5.882 -7.074 1.00 0.00 H new ATOM 166 N GLN A 10 3.162 5.850 -4.191 1.00 0.00 N ATOM 167 CA GLN A 10 3.837 4.868 -5.035 1.00 0.00 C ATOM 168 C GLN A 10 4.769 3.971 -4.222 1.00 0.00 C ATOM 169 O GLN A 10 4.735 2.745 -4.348 1.00 0.00 O ATOM 170 CB GLN A 10 4.630 5.582 -6.133 1.00 0.00 C ATOM 171 CG GLN A 10 3.901 5.645 -7.467 1.00 0.00 C ATOM 172 CD GLN A 10 4.610 4.867 -8.558 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.837 4.775 -8.576 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.836 4.296 -9.475 1.00 0.00 N ATOM 0 H GLN A 10 3.462 6.813 -4.344 1.00 0.00 H new ATOM 0 HA GLN A 10 3.073 4.235 -5.486 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.858 6.596 -5.804 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.583 5.071 -6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.892 5.252 -7.344 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.803 6.686 -7.774 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.822 4.398 -9.422 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.255 3.756 -10.232 1.00 0.00 H new ATOM 183 N ASN A 11 5.607 4.588 -3.397 1.00 0.00 N ATOM 184 CA ASN A 11 6.556 3.846 -2.573 1.00 0.00 C ATOM 185 C ASN A 11 5.845 2.815 -1.700 1.00 0.00 C ATOM 186 O ASN A 11 6.329 1.698 -1.524 1.00 0.00 O ATOM 187 CB ASN A 11 7.361 4.813 -1.692 1.00 0.00 C ATOM 188 CG ASN A 11 8.853 4.722 -1.948 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.470 3.679 -1.728 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.441 5.817 -2.416 1.00 0.00 N ATOM 0 H ASN A 11 5.649 5.600 -3.280 1.00 0.00 H new ATOM 0 HA ASN A 11 7.235 3.315 -3.240 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.025 5.833 -1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.161 4.596 -0.643 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.443 5.816 -2.608 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.891 6.659 -2.584 1.00 0.00 H new ATOM 197 N ALA A 12 4.700 3.200 -1.148 1.00 0.00 N ATOM 198 CA ALA A 12 3.938 2.306 -0.287 1.00 0.00 C ATOM 199 C ALA A 12 3.330 1.145 -1.077 1.00 0.00 C ATOM 200 O ALA A 12 3.093 0.074 -0.525 1.00 0.00 O ATOM 201 CB ALA A 12 2.859 3.081 0.461 1.00 0.00 C ATOM 0 H ALA A 12 4.281 4.121 -1.281 1.00 0.00 H new ATOM 0 HA ALA A 12 4.625 1.877 0.442 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.298 2.399 1.100 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.324 3.853 1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.182 3.546 -0.256 1.00 0.00 H new ATOM 207 N PHE A 13 3.091 1.354 -2.372 1.00 0.00 N ATOM 208 CA PHE A 13 2.522 0.308 -3.232 1.00 0.00 C ATOM 209 C PHE A 13 3.361 -0.961 -3.155 1.00 0.00 C ATOM 210 O PHE A 13 2.862 -2.023 -2.785 1.00 0.00 O ATOM 211 CB PHE A 13 2.448 0.797 -4.679 1.00 0.00 C ATOM 212 CG PHE A 13 1.561 -0.043 -5.552 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.994 -1.271 -6.026 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.292 0.395 -5.901 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.181 -2.045 -6.831 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.526 -0.375 -6.705 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.081 -1.597 -7.170 1.00 0.00 C ATOM 0 H PHE A 13 3.281 2.235 -2.850 1.00 0.00 H new ATOM 0 HA PHE A 13 1.515 0.083 -2.881 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.085 1.825 -4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.453 0.810 -5.101 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.979 -1.627 -5.763 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.061 1.350 -5.540 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.532 -2.999 -7.195 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.512 -0.022 -6.969 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.719 -2.202 -7.798 1.00 0.00 H new ATOM 227 N TYR A 14 4.640 -0.842 -3.496 1.00 0.00 N ATOM 228 CA TYR A 14 5.545 -1.988 -3.447 1.00 0.00 C ATOM 229 C TYR A 14 5.568 -2.579 -2.045 1.00 0.00 C ATOM 230 O TYR A 14 5.750 -3.782 -1.877 1.00 0.00 O ATOM 231 CB TYR A 14 6.956 -1.577 -3.875 1.00 0.00 C ATOM 232 CG TYR A 14 7.239 -1.821 -5.341 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.666 -3.065 -5.788 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.077 -0.807 -6.278 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.925 -3.292 -7.126 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.332 -1.027 -7.618 1.00 0.00 C ATOM 237 CZ TYR A 14 7.757 -2.271 -8.036 1.00 0.00 C ATOM 238 OH TYR A 14 8.011 -2.491 -9.365 1.00 0.00 O ATOM 0 H TYR A 14 5.072 0.028 -3.807 1.00 0.00 H new ATOM 0 HA TYR A 14 5.183 -2.746 -4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.099 -0.519 -3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.683 -2.127 -3.277 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.798 -3.868 -5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.746 0.169 -5.953 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.257 -4.265 -7.457 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.199 -0.230 -8.334 1.00 0.00 H new ATOM 0 HH TYR A 14 7.842 -1.669 -9.871 1.00 0.00 H new ATOM 248 N GLU A 15 5.352 -1.729 -1.041 1.00 0.00 N ATOM 249 CA GLU A 15 5.314 -2.189 0.341 1.00 0.00 C ATOM 250 C GLU A 15 4.029 -2.964 0.566 1.00 0.00 C ATOM 251 O GLU A 15 4.053 -4.089 1.059 1.00 0.00 O ATOM 252 CB GLU A 15 5.406 -1.009 1.309 1.00 0.00 C ATOM 253 CG GLU A 15 6.614 -0.119 1.072 1.00 0.00 C ATOM 254 CD GLU A 15 7.792 -0.486 1.953 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.602 -0.599 3.182 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.904 -0.663 1.413 1.00 0.00 O ATOM 0 H GLU A 15 5.202 -0.727 -1.160 1.00 0.00 H new ATOM 0 HA GLU A 15 6.170 -2.838 0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.501 -0.408 1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.440 -1.389 2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.912 -0.189 0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.337 0.919 1.256 1.00 0.00 H new ATOM 263 N VAL A 16 2.907 -2.376 0.148 1.00 0.00 N ATOM 264 CA VAL A 16 1.608 -3.036 0.247 1.00 0.00 C ATOM 265 C VAL A 16 1.761 -4.475 -0.193 1.00 0.00 C ATOM 266 O VAL A 16 1.263 -5.410 0.434 1.00 0.00 O ATOM 267 CB VAL A 16 0.592 -2.366 -0.682 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.744 -3.081 -0.625 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.441 -0.894 -0.338 1.00 0.00 C ATOM 0 H VAL A 16 2.874 -1.443 -0.263 1.00 0.00 H new ATOM 0 HA VAL A 16 1.259 -2.970 1.277 1.00 0.00 H new ATOM 0 HB VAL A 16 0.964 -2.436 -1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.450 -2.587 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.615 -4.118 -0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.129 -3.053 0.394 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.285 -0.436 -1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.097 -0.794 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.403 -0.394 -0.449 1.00 0.00 H new ATOM 279 N LEU A 17 2.486 -4.610 -1.287 1.00 0.00 N ATOM 280 CA LEU A 17 2.784 -5.887 -1.886 1.00 0.00 C ATOM 281 C LEU A 17 3.928 -6.562 -1.125 1.00 0.00 C ATOM 282 O LEU A 17 3.948 -7.779 -0.934 1.00 0.00 O ATOM 283 CB LEU A 17 3.167 -5.650 -3.335 1.00 0.00 C ATOM 284 CG LEU A 17 2.080 -4.995 -4.183 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.524 -4.928 -5.629 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.769 -5.757 -4.064 1.00 0.00 C ATOM 0 H LEU A 17 2.889 -3.819 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 17 1.916 -6.545 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.058 -5.023 -3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.435 -6.605 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 17 1.916 -3.982 -3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.743 -4.459 -6.228 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.439 -4.340 -5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.710 -5.936 -6.000 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.009 -5.272 -4.677 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.911 -6.782 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.445 -5.764 -3.023 1.00 0.00 H new ATOM 298 N ASN A 18 4.874 -5.730 -0.690 1.00 0.00 N ATOM 299 CA ASN A 18 6.052 -6.152 0.068 1.00 0.00 C ATOM 300 C ASN A 18 6.659 -7.453 -0.453 1.00 0.00 C ATOM 301 O ASN A 18 7.554 -7.436 -1.299 1.00 0.00 O ATOM 302 CB ASN A 18 5.715 -6.286 1.560 1.00 0.00 C ATOM 303 CG ASN A 18 6.905 -6.747 2.382 1.00 0.00 C ATOM 304 OD1 ASN A 18 8.006 -6.213 2.255 1.00 0.00 O ATOM 305 ND2 ASN A 18 6.687 -7.745 3.230 1.00 0.00 N ATOM 0 H ASN A 18 4.843 -4.724 -0.858 1.00 0.00 H new ATOM 0 HA ASN A 18 6.803 -5.373 -0.067 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.365 -5.326 1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.896 -6.994 1.683 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.449 -8.098 3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.757 -8.159 3.303 1.00 0.00 H new ATOM 312 N MET A 19 6.199 -8.573 0.086 1.00 0.00 N ATOM 313 CA MET A 19 6.732 -9.878 -0.294 1.00 0.00 C ATOM 314 C MET A 19 5.650 -10.811 -0.836 1.00 0.00 C ATOM 315 O MET A 19 4.459 -10.503 -0.777 1.00 0.00 O ATOM 316 CB MET A 19 7.413 -10.519 0.915 1.00 0.00 C ATOM 317 CG MET A 19 8.896 -10.206 1.016 1.00 0.00 C ATOM 318 SD MET A 19 9.932 -11.493 0.295 1.00 0.00 S ATOM 319 CE MET A 19 9.883 -12.729 1.589 1.00 0.00 C ATOM 0 H MET A 19 5.459 -8.607 0.787 1.00 0.00 H new ATOM 0 HA MET A 19 7.454 -9.721 -1.095 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.916 -10.179 1.824 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.281 -11.600 0.865 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.098 -9.260 0.514 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.164 -10.075 2.064 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.885 -13.126 1.751 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.518 -12.276 2.511 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.216 -13.539 1.294 1.00 0.00 H new ATOM 329 N PRO A 20 6.065 -11.976 -1.374 1.00 0.00 N ATOM 330 CA PRO A 20 5.147 -12.973 -1.936 1.00 0.00 C ATOM 331 C PRO A 20 4.201 -13.550 -0.888 1.00 0.00 C ATOM 332 O PRO A 20 3.081 -13.950 -1.207 1.00 0.00 O ATOM 333 CB PRO A 20 6.073 -14.067 -2.473 1.00 0.00 C ATOM 334 CG PRO A 20 7.414 -13.426 -2.577 1.00 0.00 C ATOM 335 CD PRO A 20 7.466 -12.407 -1.479 1.00 0.00 C ATOM 0 HA PRO A 20 4.501 -12.535 -2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.098 -14.926 -1.803 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.733 -14.430 -3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.209 -14.163 -2.465 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.549 -12.958 -3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.829 -12.836 -0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.128 -11.577 -1.727 1.00 0.00 H new ATOM 343 N ASN A 21 4.654 -13.586 0.367 1.00 0.00 N ATOM 344 CA ASN A 21 3.838 -14.109 1.463 1.00 0.00 C ATOM 345 C ASN A 21 2.419 -13.553 1.386 1.00 0.00 C ATOM 346 O ASN A 21 1.458 -14.206 1.790 1.00 0.00 O ATOM 347 CB ASN A 21 4.465 -13.756 2.812 1.00 0.00 C ATOM 348 CG ASN A 21 5.760 -14.502 3.060 1.00 0.00 C ATOM 349 OD1 ASN A 21 5.766 -15.578 3.663 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.868 -13.935 2.597 1.00 0.00 N ATOM 0 H ASN A 21 5.579 -13.260 0.648 1.00 0.00 H new ATOM 0 HA ASN A 21 3.795 -15.194 1.369 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.653 -12.683 2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.758 -13.986 3.609 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.770 -14.391 2.735 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.817 -13.044 2.104 1.00 0.00 H new ATOM 357 N LEU A 22 2.303 -12.342 0.849 1.00 0.00 N ATOM 358 CA LEU A 22 1.013 -11.688 0.696 1.00 0.00 C ATOM 359 C LEU A 22 0.858 -11.148 -0.718 1.00 0.00 C ATOM 360 O LEU A 22 1.843 -10.997 -1.439 1.00 0.00 O ATOM 361 CB LEU A 22 0.865 -10.562 1.720 1.00 0.00 C ATOM 362 CG LEU A 22 0.277 -9.249 1.205 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.281 -8.449 2.361 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.330 -8.446 0.454 1.00 0.00 C ATOM 0 H LEU A 22 3.094 -11.793 0.511 1.00 0.00 H new ATOM 0 HA LEU A 22 0.226 -12.421 0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.237 -10.922 2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.848 -10.354 2.143 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.532 -9.474 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.699 -7.514 1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.063 -9.024 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.516 -8.232 3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.891 -7.515 0.096 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.161 -8.221 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.693 -9.026 -0.395 1.00 0.00 H new ATOM 376 N ASN A 23 -0.387 -10.852 -1.091 1.00 0.00 N ATOM 377 CA ASN A 23 -0.718 -10.311 -2.417 1.00 0.00 C ATOM 378 C ASN A 23 -2.105 -10.785 -2.840 1.00 0.00 C ATOM 379 O ASN A 23 -2.292 -11.341 -3.922 1.00 0.00 O ATOM 380 CB ASN A 23 0.326 -10.720 -3.478 1.00 0.00 C ATOM 381 CG ASN A 23 -0.051 -10.291 -4.885 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.048 -9.115 -5.236 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.480 -11.247 -5.701 1.00 0.00 N ATOM 0 H ASN A 23 -1.198 -10.979 -0.485 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.709 -9.223 -2.345 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.290 -10.282 -3.218 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.451 -11.803 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.743 -11.019 -6.660 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.547 -12.209 -5.369 1.00 0.00 H new ATOM 390 N GLU A 24 -3.077 -10.557 -1.969 1.00 0.00 N ATOM 391 CA GLU A 24 -4.455 -10.954 -2.241 1.00 0.00 C ATOM 392 C GLU A 24 -5.464 -9.857 -1.867 1.00 0.00 C ATOM 393 O GLU A 24 -5.799 -9.009 -2.692 1.00 0.00 O ATOM 394 CB GLU A 24 -4.776 -12.262 -1.505 1.00 0.00 C ATOM 395 CG GLU A 24 -6.259 -12.606 -1.474 1.00 0.00 C ATOM 396 CD GLU A 24 -6.503 -14.097 -1.476 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.911 -14.799 -2.322 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.300 -14.569 -0.636 1.00 0.00 O ATOM 0 H GLU A 24 -2.939 -10.100 -1.068 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.548 -11.112 -3.316 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.234 -13.078 -1.982 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.408 -12.191 -0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.713 -12.167 -0.585 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.751 -12.159 -2.337 1.00 0.00 H new ATOM 405 N ASP A 25 -5.968 -9.901 -0.637 1.00 0.00 N ATOM 406 CA ASP A 25 -6.963 -8.938 -0.174 1.00 0.00 C ATOM 407 C ASP A 25 -6.335 -7.709 0.478 1.00 0.00 C ATOM 408 O ASP A 25 -6.740 -6.576 0.217 1.00 0.00 O ATOM 409 CB ASP A 25 -7.899 -9.622 0.822 1.00 0.00 C ATOM 410 CG ASP A 25 -9.361 -9.423 0.475 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.897 -8.337 0.778 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.959 -10.351 -0.095 1.00 0.00 O ATOM 0 H ASP A 25 -5.702 -10.597 0.060 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.514 -8.592 -1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.678 -10.689 0.850 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.710 -9.231 1.822 1.00 0.00 H new ATOM 417 N GLN A 26 -5.374 -7.953 1.357 1.00 0.00 N ATOM 418 CA GLN A 26 -4.699 -6.890 2.101 1.00 0.00 C ATOM 419 C GLN A 26 -4.388 -5.672 1.253 1.00 0.00 C ATOM 420 O GLN A 26 -4.510 -4.536 1.709 1.00 0.00 O ATOM 421 CB GLN A 26 -3.403 -7.412 2.705 1.00 0.00 C ATOM 422 CG GLN A 26 -3.544 -7.841 4.155 1.00 0.00 C ATOM 423 CD GLN A 26 -3.833 -6.675 5.081 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.800 -5.516 4.668 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.120 -6.979 6.342 1.00 0.00 N ATOM 0 H GLN A 26 -5.038 -8.891 1.577 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.392 -6.580 2.883 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.051 -8.259 2.116 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.640 -6.637 2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.347 -8.574 4.237 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.627 -8.336 4.475 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.136 -7.954 6.641 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.324 -6.237 7.012 1.00 0.00 H new ATOM 434 N ARG A 27 -3.965 -5.913 0.034 1.00 0.00 N ATOM 435 CA ARG A 27 -3.609 -4.825 -0.861 1.00 0.00 C ATOM 436 C ARG A 27 -4.842 -4.247 -1.523 1.00 0.00 C ATOM 437 O ARG A 27 -4.851 -3.086 -1.915 1.00 0.00 O ATOM 438 CB ARG A 27 -2.600 -5.289 -1.899 1.00 0.00 C ATOM 439 CG ARG A 27 -1.445 -6.072 -1.291 1.00 0.00 C ATOM 440 CD ARG A 27 -1.854 -7.502 -0.975 1.00 0.00 C ATOM 441 NE ARG A 27 -2.835 -8.004 -1.940 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.644 -8.028 -3.263 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.469 -7.700 -3.776 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.623 -8.405 -4.073 1.00 0.00 N ATOM 0 H ARG A 27 -3.858 -6.846 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.145 -4.036 -0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.106 -5.911 -2.638 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.206 -4.422 -2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.602 -6.077 -1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.107 -5.578 -0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.973 -8.144 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.274 -7.548 0.030 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.721 -8.358 -1.579 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.702 -7.427 -3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.330 -7.720 -4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.527 -8.678 -3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.472 -8.422 -5.082 1.00 0.00 H new ATOM 458 N ASN A 28 -5.896 -5.042 -1.631 1.00 0.00 N ATOM 459 CA ASN A 28 -7.125 -4.545 -2.229 1.00 0.00 C ATOM 460 C ASN A 28 -7.525 -3.235 -1.550 1.00 0.00 C ATOM 461 O ASN A 28 -7.867 -2.251 -2.210 1.00 0.00 O ATOM 462 CB ASN A 28 -8.246 -5.577 -2.094 1.00 0.00 C ATOM 463 CG ASN A 28 -9.196 -5.548 -3.267 1.00 0.00 C ATOM 464 OD1 ASN A 28 -10.396 -5.314 -3.104 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.670 -5.787 -4.462 1.00 0.00 N ATOM 0 H ASN A 28 -5.927 -6.013 -1.320 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.957 -4.366 -3.291 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.811 -6.573 -2.006 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.801 -5.389 -1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.264 -5.782 -5.291 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.672 -5.976 -4.551 1.00 0.00 H new ATOM 472 N ALA A 29 -7.450 -3.227 -0.221 1.00 0.00 N ATOM 473 CA ALA A 29 -7.781 -2.041 0.558 1.00 0.00 C ATOM 474 C ALA A 29 -6.566 -1.132 0.719 1.00 0.00 C ATOM 475 O ALA A 29 -6.699 0.089 0.797 1.00 0.00 O ATOM 476 CB ALA A 29 -8.329 -2.442 1.919 1.00 0.00 C ATOM 0 H ALA A 29 -7.162 -4.031 0.337 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.548 -1.484 0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.572 -1.547 2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.228 -3.044 1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.580 -3.023 2.456 1.00 0.00 H new ATOM 482 N PHE A 30 -5.379 -1.733 0.769 1.00 0.00 N ATOM 483 CA PHE A 30 -4.145 -0.971 0.922 1.00 0.00 C ATOM 484 C PHE A 30 -3.797 -0.236 -0.366 1.00 0.00 C ATOM 485 O PHE A 30 -3.451 0.944 -0.337 1.00 0.00 O ATOM 486 CB PHE A 30 -2.998 -1.882 1.370 1.00 0.00 C ATOM 487 CG PHE A 30 -2.946 -2.069 2.849 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.096 -2.314 3.586 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.740 -1.976 3.508 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.032 -2.458 4.954 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.670 -2.122 4.868 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.816 -2.362 5.600 1.00 0.00 C ATOM 0 H PHE A 30 -5.247 -2.742 0.706 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.300 -0.222 1.699 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.105 -2.855 0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.052 -1.461 1.029 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.048 -2.392 3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.838 -1.786 2.945 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.932 -2.646 5.521 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.716 -2.049 5.369 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.761 -2.474 6.673 1.00 0.00 H new ATOM 502 N ILE A 31 -3.930 -0.911 -1.502 1.00 0.00 N ATOM 503 CA ILE A 31 -3.665 -0.279 -2.776 1.00 0.00 C ATOM 504 C ILE A 31 -4.565 0.947 -2.904 1.00 0.00 C ATOM 505 O ILE A 31 -4.157 1.978 -3.435 1.00 0.00 O ATOM 506 CB ILE A 31 -3.929 -1.246 -3.949 1.00 0.00 C ATOM 507 CG1 ILE A 31 -3.046 -2.496 -3.834 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.679 -0.539 -5.266 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.671 -3.733 -4.442 1.00 0.00 C ATOM 0 H ILE A 31 -4.218 -1.888 -1.561 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.615 0.011 -2.817 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.971 -1.565 -3.910 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.091 -2.303 -4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.833 -2.686 -2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.867 -1.227 -6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.346 0.319 -5.351 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.644 -0.200 -5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.993 -4.578 -4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.612 -3.951 -3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.859 -3.562 -5.502 1.00 0.00 H new ATOM 521 N GLN A 32 -5.789 0.829 -2.380 1.00 0.00 N ATOM 522 CA GLN A 32 -6.744 1.932 -2.403 1.00 0.00 C ATOM 523 C GLN A 32 -6.346 2.986 -1.371 1.00 0.00 C ATOM 524 O GLN A 32 -6.190 4.162 -1.700 1.00 0.00 O ATOM 525 CB GLN A 32 -8.157 1.425 -2.113 1.00 0.00 C ATOM 526 CG GLN A 32 -8.770 0.646 -3.264 1.00 0.00 C ATOM 527 CD GLN A 32 -10.190 1.079 -3.571 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.486 2.271 -3.643 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.072 0.109 -3.753 1.00 0.00 N ATOM 0 H GLN A 32 -6.138 -0.020 -1.936 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.734 2.380 -3.396 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.132 0.790 -1.228 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.798 2.275 -1.878 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.154 0.776 -4.154 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.762 -0.417 -3.023 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.780 -0.866 -3.683 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.044 0.336 -3.963 1.00 0.00 H new ATOM 538 N SER A 33 -6.158 2.548 -0.125 1.00 0.00 N ATOM 539 CA SER A 33 -5.748 3.448 0.957 1.00 0.00 C ATOM 540 C SER A 33 -4.574 4.303 0.508 1.00 0.00 C ATOM 541 O SER A 33 -4.415 5.451 0.922 1.00 0.00 O ATOM 542 CB SER A 33 -5.343 2.644 2.193 1.00 0.00 C ATOM 543 OG SER A 33 -6.456 2.407 3.037 1.00 0.00 O ATOM 0 H SER A 33 -6.283 1.577 0.161 1.00 0.00 H new ATOM 0 HA SER A 33 -6.592 4.091 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.908 1.693 1.885 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.573 3.183 2.745 1.00 0.00 H new ATOM 0 HG SER A 33 -6.170 1.890 3.819 1.00 0.00 H new ATOM 656 N SER A 41 -0.380 6.776 3.030 1.00 0.00 N ATOM 657 CA SER A 41 0.342 5.776 2.257 1.00 0.00 C ATOM 658 C SER A 41 1.410 5.119 3.111 1.00 0.00 C ATOM 659 O SER A 41 1.739 3.948 2.927 1.00 0.00 O ATOM 660 CB SER A 41 0.955 6.394 1.003 1.00 0.00 C ATOM 661 OG SER A 41 -0.009 6.475 -0.032 1.00 0.00 O ATOM 0 HA SER A 41 -0.366 5.010 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.338 7.389 1.230 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.803 5.794 0.672 1.00 0.00 H new ATOM 0 HG SER A 41 0.018 7.368 -0.435 1.00 0.00 H new ATOM 667 N ALA A 42 1.921 5.868 4.073 1.00 0.00 N ATOM 668 CA ALA A 42 2.914 5.340 4.985 1.00 0.00 C ATOM 669 C ALA A 42 2.253 4.328 5.915 1.00 0.00 C ATOM 670 O ALA A 42 2.909 3.456 6.481 1.00 0.00 O ATOM 671 CB ALA A 42 3.568 6.460 5.779 1.00 0.00 C ATOM 0 H ALA A 42 1.664 6.841 4.240 1.00 0.00 H new ATOM 0 HA ALA A 42 3.698 4.842 4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.310 6.040 6.457 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.054 7.155 5.095 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.809 6.989 6.355 1.00 0.00 H new ATOM 677 N ASN A 43 0.932 4.458 6.056 1.00 0.00 N ATOM 678 CA ASN A 43 0.148 3.572 6.898 1.00 0.00 C ATOM 679 C ASN A 43 -0.006 2.225 6.221 1.00 0.00 C ATOM 680 O ASN A 43 0.210 1.173 6.824 1.00 0.00 O ATOM 681 CB ASN A 43 -1.233 4.178 7.115 1.00 0.00 C ATOM 682 CG ASN A 43 -1.228 5.284 8.153 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.381 5.308 9.046 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.176 6.206 8.040 1.00 0.00 N ATOM 0 H ASN A 43 0.384 5.180 5.589 1.00 0.00 H new ATOM 0 HA ASN A 43 0.654 3.443 7.855 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.605 4.574 6.170 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.924 3.395 7.427 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.223 6.974 8.709 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.858 6.146 7.284 1.00 0.00 H new ATOM 691 N VAL A 44 -0.368 2.280 4.949 1.00 0.00 N ATOM 692 CA VAL A 44 -0.547 1.085 4.149 1.00 0.00 C ATOM 693 C VAL A 44 0.743 0.282 4.084 1.00 0.00 C ATOM 694 O VAL A 44 0.736 -0.928 4.272 1.00 0.00 O ATOM 695 CB VAL A 44 -1.009 1.404 2.714 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.513 1.266 2.601 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.584 2.783 2.245 1.00 0.00 C ATOM 0 H VAL A 44 -0.544 3.150 4.447 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.326 0.501 4.638 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.519 0.679 2.064 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.824 1.495 1.582 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.804 0.245 2.849 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.995 1.959 3.291 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.940 2.947 1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.010 3.539 2.905 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.503 2.855 2.265 1.00 0.00 H new ATOM 707 N LEU A 45 1.849 0.966 3.816 1.00 0.00 N ATOM 708 CA LEU A 45 3.151 0.317 3.725 1.00 0.00 C ATOM 709 C LEU A 45 3.604 -0.169 5.095 1.00 0.00 C ATOM 710 O LEU A 45 4.207 -1.235 5.217 1.00 0.00 O ATOM 711 CB LEU A 45 4.194 1.262 3.117 1.00 0.00 C ATOM 712 CG LEU A 45 4.482 2.544 3.903 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.352 2.245 5.117 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.158 3.570 3.004 1.00 0.00 C ATOM 0 H LEU A 45 1.870 1.973 3.657 1.00 0.00 H new ATOM 0 HA LEU A 45 3.053 -0.546 3.067 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.129 0.713 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.863 1.540 2.117 1.00 0.00 H new ATOM 0 HG LEU A 45 3.536 2.956 4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.545 3.169 5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.837 1.540 5.769 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.297 1.812 4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.358 4.477 3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.097 3.163 2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.504 3.805 2.165 1.00 0.00 H new ATOM 725 N ALA A 46 3.297 0.608 6.129 1.00 0.00 N ATOM 726 CA ALA A 46 3.665 0.235 7.488 1.00 0.00 C ATOM 727 C ALA A 46 3.035 -1.105 7.835 1.00 0.00 C ATOM 728 O ALA A 46 3.718 -2.061 8.221 1.00 0.00 O ATOM 729 CB ALA A 46 3.219 1.307 8.470 1.00 0.00 C ATOM 0 H ALA A 46 2.798 1.494 6.052 1.00 0.00 H new ATOM 0 HA ALA A 46 4.749 0.145 7.555 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.501 1.014 9.481 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.699 2.253 8.219 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.137 1.424 8.415 1.00 0.00 H new ATOM 735 N GLU A 47 1.727 -1.186 7.652 1.00 0.00 N ATOM 736 CA GLU A 47 1.021 -2.421 7.909 1.00 0.00 C ATOM 737 C GLU A 47 1.296 -3.389 6.781 1.00 0.00 C ATOM 738 O GLU A 47 1.315 -4.596 6.995 1.00 0.00 O ATOM 739 CB GLU A 47 -0.476 -2.175 8.064 1.00 0.00 C ATOM 740 CG GLU A 47 -0.828 -1.273 9.236 1.00 0.00 C ATOM 741 CD GLU A 47 -1.379 -2.043 10.419 1.00 0.00 C ATOM 742 OE1 GLU A 47 -2.434 -2.694 10.265 1.00 0.00 O ATOM 743 OE2 GLU A 47 -0.756 -1.994 11.501 1.00 0.00 O ATOM 0 H GLU A 47 1.141 -0.416 7.329 1.00 0.00 H new ATOM 0 HA GLU A 47 1.376 -2.849 8.847 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.859 -1.729 7.146 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.982 -3.132 8.189 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.061 -0.724 9.547 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.562 -0.535 8.914 1.00 0.00 H new ATOM 750 N ALA A 48 1.540 -2.852 5.579 1.00 0.00 N ATOM 751 CA ALA A 48 1.840 -3.692 4.426 1.00 0.00 C ATOM 752 C ALA A 48 2.848 -4.769 4.791 1.00 0.00 C ATOM 753 O ALA A 48 2.757 -5.912 4.346 1.00 0.00 O ATOM 754 CB ALA A 48 2.386 -2.864 3.283 1.00 0.00 C ATOM 0 H ALA A 48 1.535 -1.850 5.386 1.00 0.00 H new ATOM 0 HA ALA A 48 0.909 -4.164 4.112 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.602 -3.513 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.648 -2.117 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.301 -2.365 3.600 1.00 0.00 H new ATOM 760 N GLN A 49 3.814 -4.376 5.605 1.00 0.00 N ATOM 761 CA GLN A 49 4.862 -5.275 6.047 1.00 0.00 C ATOM 762 C GLN A 49 4.346 -6.261 7.087 1.00 0.00 C ATOM 763 O GLN A 49 4.793 -7.407 7.136 1.00 0.00 O ATOM 764 CB GLN A 49 6.010 -4.462 6.625 1.00 0.00 C ATOM 765 CG GLN A 49 7.142 -4.219 5.642 1.00 0.00 C ATOM 766 CD GLN A 49 8.361 -3.600 6.298 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.434 -3.492 7.523 1.00 0.00 O ATOM 768 NE2 GLN A 49 9.326 -3.189 5.485 1.00 0.00 N ATOM 0 H GLN A 49 3.892 -3.429 5.975 1.00 0.00 H new ATOM 0 HA GLN A 49 5.210 -5.850 5.188 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.626 -3.501 6.968 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.405 -4.979 7.500 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.424 -5.164 5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.791 -3.564 4.844 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.224 -3.298 4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.170 -2.764 5.869 1.00 0.00 H new ATOM 777 N LYS A 50 3.404 -5.822 7.918 1.00 0.00 N ATOM 778 CA LYS A 50 2.851 -6.703 8.944 1.00 0.00 C ATOM 779 C LYS A 50 2.006 -7.789 8.295 1.00 0.00 C ATOM 780 O LYS A 50 2.281 -8.976 8.441 1.00 0.00 O ATOM 781 CB LYS A 50 2.005 -5.911 9.946 1.00 0.00 C ATOM 782 CG LYS A 50 1.109 -6.786 10.813 1.00 0.00 C ATOM 783 CD LYS A 50 0.502 -5.996 11.963 1.00 0.00 C ATOM 784 CE LYS A 50 0.411 -6.834 13.229 1.00 0.00 C ATOM 785 NZ LYS A 50 1.753 -7.096 13.822 1.00 0.00 N ATOM 0 H LYS A 50 3.013 -4.880 7.903 1.00 0.00 H new ATOM 0 HA LYS A 50 3.679 -7.164 9.483 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.667 -5.332 10.590 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.386 -5.198 9.402 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.313 -7.211 10.202 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.687 -7.621 11.209 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.106 -5.109 12.155 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.493 -5.650 11.683 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.214 -6.321 13.959 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.077 -7.782 13.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.644 -7.376 14.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.221 -7.862 13.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.332 -6.234 13.766 1.00 0.00 H new ATOM 799 N LEU A 51 0.977 -7.358 7.578 1.00 0.00 N ATOM 800 CA LEU A 51 0.066 -8.268 6.887 1.00 0.00 C ATOM 801 C LEU A 51 0.823 -9.392 6.205 1.00 0.00 C ATOM 802 O LEU A 51 0.529 -10.571 6.401 1.00 0.00 O ATOM 803 CB LEU A 51 -0.772 -7.542 5.821 1.00 0.00 C ATOM 804 CG LEU A 51 -0.433 -6.070 5.560 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.379 -5.799 4.069 1.00 0.00 C ATOM 806 CD2 LEU A 51 -1.444 -5.159 6.238 1.00 0.00 C ATOM 0 H LEU A 51 0.748 -6.371 7.458 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.595 -8.673 7.653 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.671 -8.086 4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.820 -7.603 6.114 1.00 0.00 H new ATOM 0 HG LEU A 51 0.549 -5.859 5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.137 -4.750 3.898 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.386 -6.427 3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.347 -6.025 3.623 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.186 -4.119 6.041 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.440 -5.366 5.847 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.432 -5.338 7.313 1.00 0.00 H new ATOM 818 N ASN A 52 1.800 -9.015 5.397 1.00 0.00 N ATOM 819 CA ASN A 52 2.598 -9.992 4.676 1.00 0.00 C ATOM 820 C ASN A 52 3.158 -11.024 5.633 1.00 0.00 C ATOM 821 O ASN A 52 3.271 -12.205 5.302 1.00 0.00 O ATOM 822 CB ASN A 52 3.740 -9.304 3.944 1.00 0.00 C ATOM 823 CG ASN A 52 4.525 -10.259 3.069 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.156 -10.521 1.924 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.619 -10.786 3.609 1.00 0.00 N ATOM 0 H ASN A 52 2.059 -8.044 5.224 1.00 0.00 H new ATOM 0 HA ASN A 52 1.956 -10.490 3.949 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.340 -8.498 3.329 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.411 -8.847 4.671 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.191 -11.436 3.070 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.887 -10.540 4.562 1.00 0.00 H new ATOM 832 N ASP A 53 3.505 -10.567 6.824 1.00 0.00 N ATOM 833 CA ASP A 53 4.048 -11.451 7.832 1.00 0.00 C ATOM 834 C ASP A 53 2.935 -12.086 8.660 1.00 0.00 C ATOM 835 O ASP A 53 3.108 -13.165 9.226 1.00 0.00 O ATOM 836 CB ASP A 53 5.026 -10.714 8.745 1.00 0.00 C ATOM 837 CG ASP A 53 5.917 -9.747 7.987 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.108 -9.945 6.770 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.422 -8.792 8.613 1.00 0.00 O ATOM 0 H ASP A 53 3.420 -9.592 7.113 1.00 0.00 H new ATOM 0 HA ASP A 53 4.591 -12.242 7.314 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.467 -10.168 9.505 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.647 -11.441 9.268 1.00 0.00 H new ATOM 844 N VAL A 54 1.793 -11.401 8.738 1.00 0.00 N ATOM 845 CA VAL A 54 0.660 -11.891 9.506 1.00 0.00 C ATOM 846 C VAL A 54 0.241 -13.287 9.045 1.00 0.00 C ATOM 847 O VAL A 54 -0.361 -14.048 9.802 1.00 0.00 O ATOM 848 CB VAL A 54 -0.550 -10.921 9.423 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.371 -11.141 8.158 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.429 -11.081 10.647 1.00 0.00 C ATOM 0 H VAL A 54 1.634 -10.505 8.277 1.00 0.00 H new ATOM 0 HA VAL A 54 0.982 -11.948 10.546 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.156 -9.905 9.387 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.207 -10.442 8.141 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.742 -10.977 7.283 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.752 -12.162 8.144 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.275 -10.397 10.580 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.795 -12.106 10.700 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.850 -10.855 11.543 1.00 0.00 H new