USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=3 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 18 ASN : amide:sc= -1.56 K(o=-11,f=-18!) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.81 K(o=-11,f=-12!) USER MOD Set 1.3: A 52 ASN : amide:sc= -7.84! C(o=-11!,f=-13!) USER MOD Single : A 9 GLN : amide:sc= -3.28 K(o=-3.3,f=-5.9!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.308 K(o=-0.31,f=-3.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -4.81! C(o=-4.8!,f=-2.6!) USER MOD Single : A 26 GLN : amide:sc= -8.23! C(o=-8.2!,f=-5.8!) USER MOD Single : A 28 ASN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.163 X(o=-0.16,f=0) USER MOD Single : A 33 SER OG : rot 77:sc= 0.0415 USER MOD Single : A 41 SER OG : rot 110:sc= -2.4! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.01) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.314 6.761 -3.344 1.00 0.00 N ATOM 150 CA GLN A 9 1.425 5.639 -3.587 1.00 0.00 C ATOM 151 C GLN A 9 2.145 4.492 -4.300 1.00 0.00 C ATOM 152 O GLN A 9 2.026 3.334 -3.900 1.00 0.00 O ATOM 153 CB GLN A 9 0.218 6.109 -4.400 1.00 0.00 C ATOM 154 CG GLN A 9 -0.553 4.988 -5.065 1.00 0.00 C ATOM 155 CD GLN A 9 0.021 4.598 -6.414 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.709 3.584 -6.539 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.258 5.401 -7.431 1.00 0.00 N ATOM 0 HA GLN A 9 1.085 5.256 -2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.456 6.660 -3.744 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.558 6.806 -5.166 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.555 4.116 -4.410 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.592 5.293 -5.192 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.832 6.231 -7.283 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.101 5.189 -8.362 1.00 0.00 H new ATOM 166 N GLN A 10 2.888 4.813 -5.353 1.00 0.00 N ATOM 167 CA GLN A 10 3.613 3.796 -6.112 1.00 0.00 C ATOM 168 C GLN A 10 4.601 3.044 -5.223 1.00 0.00 C ATOM 169 O GLN A 10 4.637 1.810 -5.218 1.00 0.00 O ATOM 170 CB GLN A 10 4.355 4.439 -7.284 1.00 0.00 C ATOM 171 CG GLN A 10 3.436 5.120 -8.284 1.00 0.00 C ATOM 172 CD GLN A 10 3.590 4.568 -9.686 1.00 0.00 C ATOM 173 OE1 GLN A 10 4.390 5.070 -10.477 1.00 0.00 O ATOM 174 NE2 GLN A 10 2.823 3.531 -10.003 1.00 0.00 N ATOM 0 H GLN A 10 3.005 5.765 -5.701 1.00 0.00 H new ATOM 0 HA GLN A 10 2.885 3.082 -6.495 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.064 5.171 -6.897 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.936 3.674 -7.799 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.402 5.000 -7.962 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.645 6.190 -8.294 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.174 3.148 -9.316 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.883 3.118 -10.934 1.00 0.00 H new ATOM 183 N ASN A 11 5.401 3.793 -4.473 1.00 0.00 N ATOM 184 CA ASN A 11 6.390 3.200 -3.582 1.00 0.00 C ATOM 185 C ASN A 11 5.721 2.280 -2.565 1.00 0.00 C ATOM 186 O ASN A 11 6.285 1.259 -2.170 1.00 0.00 O ATOM 187 CB ASN A 11 7.180 4.299 -2.856 1.00 0.00 C ATOM 188 CG ASN A 11 8.642 4.324 -3.260 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.091 3.505 -4.063 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.393 5.266 -2.704 1.00 0.00 N ATOM 0 H ASN A 11 5.384 4.813 -4.465 1.00 0.00 H new ATOM 0 HA ASN A 11 7.078 2.607 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.730 5.268 -3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.106 4.145 -1.779 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.384 5.332 -2.937 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.980 5.924 -2.043 1.00 0.00 H new ATOM 197 N ALA A 12 4.515 2.645 -2.144 1.00 0.00 N ATOM 198 CA ALA A 12 3.776 1.850 -1.173 1.00 0.00 C ATOM 199 C ALA A 12 3.236 0.566 -1.802 1.00 0.00 C ATOM 200 O ALA A 12 3.019 -0.420 -1.108 1.00 0.00 O ATOM 201 CB ALA A 12 2.649 2.672 -0.557 1.00 0.00 C ATOM 0 H ALA A 12 4.030 3.485 -2.460 1.00 0.00 H new ATOM 0 HA ALA A 12 4.465 1.562 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.107 2.062 0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.067 3.544 -0.055 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.966 2.998 -1.341 1.00 0.00 H new ATOM 207 N PHE A 13 3.027 0.579 -3.120 1.00 0.00 N ATOM 208 CA PHE A 13 2.521 -0.601 -3.829 1.00 0.00 C ATOM 209 C PHE A 13 3.417 -1.805 -3.570 1.00 0.00 C ATOM 210 O PHE A 13 2.963 -2.828 -3.058 1.00 0.00 O ATOM 211 CB PHE A 13 2.443 -0.323 -5.333 1.00 0.00 C ATOM 212 CG PHE A 13 1.904 -1.479 -6.128 1.00 0.00 C ATOM 213 CD1 PHE A 13 0.681 -2.045 -5.810 1.00 0.00 C ATOM 214 CD2 PHE A 13 2.622 -1.999 -7.192 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.183 -3.108 -6.538 1.00 0.00 C ATOM 216 CE2 PHE A 13 2.130 -3.062 -7.925 1.00 0.00 C ATOM 217 CZ PHE A 13 0.909 -3.617 -7.597 1.00 0.00 C ATOM 0 H PHE A 13 3.199 1.388 -3.717 1.00 0.00 H new ATOM 0 HA PHE A 13 1.521 -0.823 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.812 0.549 -5.501 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.438 -0.072 -5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.110 -1.651 -4.983 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.578 -1.569 -7.452 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.772 -3.540 -6.280 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.699 -3.458 -8.753 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.522 -4.448 -8.168 1.00 0.00 H new ATOM 227 N TYR A 14 4.695 -1.675 -3.915 1.00 0.00 N ATOM 228 CA TYR A 14 5.649 -2.759 -3.701 1.00 0.00 C ATOM 229 C TYR A 14 5.709 -3.121 -2.222 1.00 0.00 C ATOM 230 O TYR A 14 5.942 -4.275 -1.869 1.00 0.00 O ATOM 231 CB TYR A 14 7.037 -2.361 -4.205 1.00 0.00 C ATOM 232 CG TYR A 14 7.825 -3.513 -4.786 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.435 -4.116 -5.976 1.00 0.00 C ATOM 234 CD2 TYR A 14 8.958 -3.998 -4.144 1.00 0.00 C ATOM 235 CE1 TYR A 14 8.151 -5.169 -6.509 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.681 -5.052 -4.674 1.00 0.00 C ATOM 237 CZ TYR A 14 9.270 -5.628 -5.849 1.00 0.00 C ATOM 238 OH TYR A 14 9.988 -6.678 -6.380 1.00 0.00 O ATOM 0 H TYR A 14 5.092 -0.837 -4.340 1.00 0.00 H new ATOM 0 HA TYR A 14 5.315 -3.630 -4.264 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.930 -1.586 -4.964 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.602 -1.925 -3.381 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.558 -3.755 -6.492 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.279 -3.545 -3.217 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.837 -5.629 -7.434 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.561 -5.418 -4.167 1.00 0.00 H new ATOM 0 HH TYR A 14 10.749 -6.882 -5.797 1.00 0.00 H new ATOM 248 N GLU A 15 5.477 -2.132 -1.363 1.00 0.00 N ATOM 249 CA GLU A 15 5.480 -2.361 0.077 1.00 0.00 C ATOM 250 C GLU A 15 4.224 -3.117 0.471 1.00 0.00 C ATOM 251 O GLU A 15 4.294 -4.112 1.185 1.00 0.00 O ATOM 252 CB GLU A 15 5.574 -1.040 0.835 1.00 0.00 C ATOM 253 CG GLU A 15 6.774 -0.194 0.439 1.00 0.00 C ATOM 254 CD GLU A 15 7.668 0.140 1.619 1.00 0.00 C ATOM 255 OE1 GLU A 15 8.003 -0.784 2.390 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.033 1.325 1.770 1.00 0.00 O ATOM 0 H GLU A 15 5.285 -1.169 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 15 6.353 -2.958 0.340 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.663 -0.467 0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.623 -1.247 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.356 -0.726 -0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.426 0.731 -0.021 1.00 0.00 H new ATOM 263 N VAL A 16 3.074 -2.672 -0.045 1.00 0.00 N ATOM 264 CA VAL A 16 1.811 -3.356 0.212 1.00 0.00 C ATOM 265 C VAL A 16 2.039 -4.838 0.023 1.00 0.00 C ATOM 266 O VAL A 16 1.676 -5.670 0.854 1.00 0.00 O ATOM 267 CB VAL A 16 0.725 -2.914 -0.778 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.543 -3.723 -0.581 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.448 -1.426 -0.647 1.00 0.00 C ATOM 0 H VAL A 16 2.995 -1.846 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 16 1.481 -3.117 1.223 1.00 0.00 H new ATOM 0 HB VAL A 16 1.089 -3.099 -1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.299 -3.393 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.329 -4.780 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.913 -3.578 0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.325 -1.136 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.110 -1.207 0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.360 -0.866 -0.854 1.00 0.00 H new ATOM 279 N LEU A 17 2.687 -5.122 -1.091 1.00 0.00 N ATOM 280 CA LEU A 17 3.050 -6.463 -1.476 1.00 0.00 C ATOM 281 C LEU A 17 4.190 -6.960 -0.585 1.00 0.00 C ATOM 282 O LEU A 17 4.230 -8.120 -0.172 1.00 0.00 O ATOM 283 CB LEU A 17 3.482 -6.437 -2.932 1.00 0.00 C ATOM 284 CG LEU A 17 2.405 -5.975 -3.908 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.902 -6.122 -5.331 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.121 -6.761 -3.709 1.00 0.00 C ATOM 0 H LEU A 17 2.979 -4.411 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 17 2.204 -7.140 -1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.347 -5.780 -3.029 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.808 -7.437 -3.218 1.00 0.00 H new ATOM 0 HG LEU A 17 2.189 -4.924 -3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.128 -5.790 -6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.796 -5.514 -5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.140 -7.167 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.368 -6.413 -4.416 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.314 -7.821 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.758 -6.614 -2.692 1.00 0.00 H new ATOM 298 N ASN A 18 5.107 -6.037 -0.289 1.00 0.00 N ATOM 299 CA ASN A 18 6.269 -6.290 0.561 1.00 0.00 C ATOM 300 C ASN A 18 6.954 -7.618 0.245 1.00 0.00 C ATOM 301 O ASN A 18 7.870 -7.678 -0.574 1.00 0.00 O ATOM 302 CB ASN A 18 5.865 -6.232 2.042 1.00 0.00 C ATOM 303 CG ASN A 18 6.969 -6.700 2.973 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.864 -7.756 3.598 1.00 0.00 O ATOM 305 ND2 ASN A 18 8.035 -5.914 3.071 1.00 0.00 N ATOM 0 H ASN A 18 5.062 -5.080 -0.639 1.00 0.00 H new ATOM 0 HA ASN A 18 6.995 -5.505 0.352 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.589 -5.209 2.299 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.980 -6.849 2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.808 -6.177 3.682 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.081 -5.047 2.535 1.00 0.00 H new ATOM 312 N MET A 19 6.529 -8.666 0.932 1.00 0.00 N ATOM 313 CA MET A 19 7.126 -9.989 0.761 1.00 0.00 C ATOM 314 C MET A 19 6.100 -11.029 0.313 1.00 0.00 C ATOM 315 O MET A 19 4.897 -10.765 0.300 1.00 0.00 O ATOM 316 CB MET A 19 7.775 -10.428 2.076 1.00 0.00 C ATOM 317 CG MET A 19 9.292 -10.329 2.069 1.00 0.00 C ATOM 318 SD MET A 19 10.077 -11.615 3.060 1.00 0.00 S ATOM 319 CE MET A 19 11.807 -11.292 2.727 1.00 0.00 C ATOM 0 H MET A 19 5.772 -8.630 1.615 1.00 0.00 H new ATOM 0 HA MET A 19 7.879 -9.918 -0.023 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.383 -9.815 2.887 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.487 -11.458 2.287 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.652 -10.397 1.042 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.590 -9.351 2.448 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.422 -12.008 3.271 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.996 -11.390 1.658 1.00 0.00 H new ATOM 0 HE3 MET A 19 12.057 -10.281 3.049 1.00 0.00 H new ATOM 329 N PRO A 20 6.570 -12.238 -0.063 1.00 0.00 N ATOM 330 CA PRO A 20 5.695 -13.326 -0.517 1.00 0.00 C ATOM 331 C PRO A 20 4.733 -13.797 0.569 1.00 0.00 C ATOM 332 O PRO A 20 3.646 -14.289 0.268 1.00 0.00 O ATOM 333 CB PRO A 20 6.668 -14.446 -0.889 1.00 0.00 C ATOM 334 CG PRO A 20 7.925 -14.132 -0.156 1.00 0.00 C ATOM 335 CD PRO A 20 7.987 -12.630 -0.075 1.00 0.00 C ATOM 0 HA PRO A 20 5.057 -13.008 -1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.276 -15.421 -0.598 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.838 -14.479 -1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.919 -14.578 0.839 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.793 -14.532 -0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.505 -12.296 0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.517 -12.202 -0.926 1.00 0.00 H new ATOM 343 N ASN A 21 5.130 -13.637 1.833 1.00 0.00 N ATOM 344 CA ASN A 21 4.282 -14.043 2.956 1.00 0.00 C ATOM 345 C ASN A 21 2.855 -13.547 2.746 1.00 0.00 C ATOM 346 O ASN A 21 1.891 -14.183 3.168 1.00 0.00 O ATOM 347 CB ASN A 21 4.833 -13.502 4.277 1.00 0.00 C ATOM 348 CG ASN A 21 6.335 -13.677 4.398 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.955 -14.385 3.606 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.927 -13.030 5.396 1.00 0.00 N ATOM 0 H ASN A 21 6.026 -13.232 2.104 1.00 0.00 H new ATOM 0 HA ASN A 21 4.278 -15.132 3.003 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.586 -12.444 4.363 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.344 -14.012 5.107 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.935 -13.110 5.529 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.373 -12.453 6.030 1.00 0.00 H new ATOM 357 N LEU A 22 2.741 -12.408 2.069 1.00 0.00 N ATOM 358 CA LEU A 22 1.448 -11.814 1.767 1.00 0.00 C ATOM 359 C LEU A 22 1.326 -11.579 0.272 1.00 0.00 C ATOM 360 O LEU A 22 2.328 -11.584 -0.440 1.00 0.00 O ATOM 361 CB LEU A 22 1.272 -10.503 2.541 1.00 0.00 C ATOM 362 CG LEU A 22 0.605 -9.343 1.796 1.00 0.00 C ATOM 363 CD1 LEU A 22 0.050 -8.345 2.793 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.589 -8.663 0.857 1.00 0.00 C ATOM 0 H LEU A 22 3.537 -11.876 1.718 1.00 0.00 H new ATOM 0 HA LEU A 22 0.659 -12.499 2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.686 -10.713 3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.255 -10.171 2.875 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.213 -9.740 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.424 -7.522 2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.687 -8.837 3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.861 -7.958 3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.091 -7.843 0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.430 -8.273 1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.953 -9.385 0.126 1.00 0.00 H new ATOM 376 N ASN A 23 0.094 -11.365 -0.183 1.00 0.00 N ATOM 377 CA ASN A 23 -0.199 -11.110 -1.601 1.00 0.00 C ATOM 378 C ASN A 23 -1.536 -11.741 -1.986 1.00 0.00 C ATOM 379 O ASN A 23 -1.651 -12.429 -3.000 1.00 0.00 O ATOM 380 CB ASN A 23 0.914 -11.639 -2.527 1.00 0.00 C ATOM 381 CG ASN A 23 0.608 -11.436 -4.000 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.121 -12.342 -4.677 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.900 -10.245 -4.506 1.00 0.00 N ATOM 0 H ASN A 23 -0.732 -11.362 0.416 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.253 -10.029 -1.731 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.850 -11.137 -2.284 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.063 -12.702 -2.336 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.722 -10.052 -5.492 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.303 -9.522 -3.909 1.00 0.00 H new ATOM 390 N GLU A 24 -2.546 -11.489 -1.167 1.00 0.00 N ATOM 391 CA GLU A 24 -3.880 -12.018 -1.416 1.00 0.00 C ATOM 392 C GLU A 24 -4.962 -10.943 -1.251 1.00 0.00 C ATOM 393 O GLU A 24 -5.282 -10.226 -2.199 1.00 0.00 O ATOM 394 CB GLU A 24 -4.153 -13.213 -0.493 1.00 0.00 C ATOM 395 CG GLU A 24 -5.601 -13.680 -0.499 1.00 0.00 C ATOM 396 CD GLU A 24 -5.733 -15.176 -0.293 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.833 -15.917 -0.742 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.729 -15.604 0.318 1.00 0.00 O ATOM 0 H GLU A 24 -2.468 -10.921 -0.323 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.918 -12.354 -2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.513 -14.043 -0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.873 -12.944 0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.150 -13.159 0.286 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.063 -13.406 -1.447 1.00 0.00 H new ATOM 405 N ASP A 25 -5.535 -10.848 -0.056 1.00 0.00 N ATOM 406 CA ASP A 25 -6.593 -9.880 0.222 1.00 0.00 C ATOM 407 C ASP A 25 -6.040 -8.555 0.738 1.00 0.00 C ATOM 408 O ASP A 25 -6.480 -7.480 0.332 1.00 0.00 O ATOM 409 CB ASP A 25 -7.560 -10.466 1.248 1.00 0.00 C ATOM 410 CG ASP A 25 -9.011 -10.243 0.872 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.564 -9.187 1.242 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.589 -11.124 0.211 1.00 0.00 O ATOM 0 H ASP A 25 -5.283 -11.433 0.741 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.111 -9.677 -0.715 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.374 -11.535 1.348 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.367 -10.017 2.222 1.00 0.00 H new ATOM 417 N GLN A 26 -5.095 -8.654 1.662 1.00 0.00 N ATOM 418 CA GLN A 26 -4.480 -7.487 2.293 1.00 0.00 C ATOM 419 C GLN A 26 -4.204 -6.358 1.318 1.00 0.00 C ATOM 420 O GLN A 26 -4.401 -5.186 1.635 1.00 0.00 O ATOM 421 CB GLN A 26 -3.168 -7.883 2.958 1.00 0.00 C ATOM 422 CG GLN A 26 -3.305 -8.249 4.428 1.00 0.00 C ATOM 423 CD GLN A 26 -4.054 -7.202 5.235 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.758 -7.531 6.190 1.00 0.00 O ATOM 425 NE2 GLN A 26 -3.908 -5.935 4.858 1.00 0.00 N ATOM 0 H GLN A 26 -4.730 -9.545 1.998 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.198 -7.125 3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.742 -8.731 2.421 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.461 -7.058 2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.824 -9.204 4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.312 -8.387 4.856 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.315 -5.705 4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.389 -5.193 5.366 1.00 0.00 H new ATOM 434 N ARG A 27 -3.722 -6.715 0.150 1.00 0.00 N ATOM 435 CA ARG A 27 -3.388 -5.723 -0.857 1.00 0.00 C ATOM 436 C ARG A 27 -4.611 -5.337 -1.664 1.00 0.00 C ATOM 437 O ARG A 27 -4.672 -4.250 -2.225 1.00 0.00 O ATOM 438 CB ARG A 27 -2.275 -6.229 -1.767 1.00 0.00 C ATOM 439 CG ARG A 27 -1.136 -6.888 -1.002 1.00 0.00 C ATOM 440 CD ARG A 27 -1.505 -8.290 -0.546 1.00 0.00 C ATOM 441 NE ARG A 27 -2.432 -8.942 -1.482 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.214 -9.078 -2.795 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.053 -8.727 -3.323 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.152 -9.593 -3.577 1.00 0.00 N ATOM 0 H ARG A 27 -3.551 -7.681 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.028 -4.831 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.690 -6.944 -2.477 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.881 -5.395 -2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.250 -6.932 -1.635 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.879 -6.279 -0.135 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.601 -8.891 -0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.961 -8.242 0.443 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.302 -9.317 -1.104 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.316 -8.349 -2.728 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.895 -8.834 -4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.044 -9.887 -3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.982 -9.695 -4.578 1.00 0.00 H new ATOM 458 N ASN A 28 -5.602 -6.213 -1.706 1.00 0.00 N ATOM 459 CA ASN A 28 -6.820 -5.900 -2.434 1.00 0.00 C ATOM 460 C ASN A 28 -7.383 -4.575 -1.926 1.00 0.00 C ATOM 461 O ASN A 28 -7.800 -3.716 -2.706 1.00 0.00 O ATOM 462 CB ASN A 28 -7.847 -7.018 -2.262 1.00 0.00 C ATOM 463 CG ASN A 28 -8.632 -7.280 -3.530 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.800 -8.427 -3.942 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.118 -6.215 -4.159 1.00 0.00 N ATOM 0 H ASN A 28 -5.589 -7.128 -1.255 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.592 -5.811 -3.496 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.337 -7.932 -1.958 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.536 -6.755 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.654 -6.331 -5.019 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.955 -5.281 -3.782 1.00 0.00 H new ATOM 472 N ALA A 29 -7.359 -4.409 -0.606 1.00 0.00 N ATOM 473 CA ALA A 29 -7.840 -3.186 0.020 1.00 0.00 C ATOM 474 C ALA A 29 -6.715 -2.165 0.136 1.00 0.00 C ATOM 475 O ALA A 29 -6.948 -0.959 0.071 1.00 0.00 O ATOM 476 CB ALA A 29 -8.429 -3.490 1.389 1.00 0.00 C ATOM 0 H ALA A 29 -7.011 -5.109 0.049 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.623 -2.761 -0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.785 -2.566 1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.262 -4.185 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.663 -3.937 2.023 1.00 0.00 H new ATOM 482 N PHE A 30 -5.491 -2.661 0.304 1.00 0.00 N ATOM 483 CA PHE A 30 -4.329 -1.793 0.421 1.00 0.00 C ATOM 484 C PHE A 30 -3.983 -1.175 -0.927 1.00 0.00 C ATOM 485 O PHE A 30 -3.852 0.041 -1.036 1.00 0.00 O ATOM 486 CB PHE A 30 -3.140 -2.566 1.002 1.00 0.00 C ATOM 487 CG PHE A 30 -3.130 -2.569 2.496 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.279 -2.851 3.220 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.975 -2.260 3.174 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.260 -2.827 4.598 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.951 -2.228 4.544 1.00 0.00 C ATOM 492 CZ PHE A 30 -3.093 -2.512 5.264 1.00 0.00 C ATOM 0 H PHE A 30 -5.282 -3.658 0.362 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.568 -0.980 1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.169 -3.594 0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.212 -2.126 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.195 -3.091 2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.075 -2.040 2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.157 -3.054 5.155 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.036 -1.980 5.061 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.074 -2.488 6.344 1.00 0.00 H new ATOM 502 N ILE A 31 -3.878 -2.003 -1.964 1.00 0.00 N ATOM 503 CA ILE A 31 -3.592 -1.500 -3.294 1.00 0.00 C ATOM 504 C ILE A 31 -4.590 -0.399 -3.636 1.00 0.00 C ATOM 505 O ILE A 31 -4.238 0.613 -4.239 1.00 0.00 O ATOM 506 CB ILE A 31 -3.676 -2.621 -4.350 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.704 -3.758 -4.011 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.376 -2.058 -5.724 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.154 -5.109 -4.522 1.00 0.00 C ATOM 0 H ILE A 31 -3.987 -3.015 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.576 -1.106 -3.303 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.687 -3.028 -4.349 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.726 -3.527 -4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.581 -3.810 -2.929 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.437 -2.855 -6.465 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.102 -1.282 -5.966 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.373 -1.632 -5.731 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.419 -5.865 -4.246 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.118 -5.362 -4.081 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.249 -5.074 -5.607 1.00 0.00 H new ATOM 521 N GLN A 32 -5.839 -0.603 -3.217 1.00 0.00 N ATOM 522 CA GLN A 32 -6.888 0.379 -3.445 1.00 0.00 C ATOM 523 C GLN A 32 -6.642 1.610 -2.578 1.00 0.00 C ATOM 524 O GLN A 32 -6.854 2.743 -3.012 1.00 0.00 O ATOM 525 CB GLN A 32 -8.259 -0.223 -3.131 1.00 0.00 C ATOM 526 CG GLN A 32 -9.420 0.621 -3.626 1.00 0.00 C ATOM 527 CD GLN A 32 -9.810 0.290 -5.049 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.780 -0.433 -5.284 1.00 0.00 O ATOM 529 NE2 GLN A 32 -9.065 0.813 -6.013 1.00 0.00 N ATOM 0 H GLN A 32 -6.144 -1.439 -2.719 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.872 0.674 -4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.323 -1.214 -3.580 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.350 -0.355 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.279 0.470 -2.973 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.152 1.676 -3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -8.270 1.407 -5.778 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -9.287 0.621 -6.990 1.00 0.00 H new ATOM 538 N SER A 33 -6.173 1.376 -1.353 1.00 0.00 N ATOM 539 CA SER A 33 -5.872 2.461 -0.422 1.00 0.00 C ATOM 540 C SER A 33 -4.828 3.392 -1.022 1.00 0.00 C ATOM 541 O SER A 33 -4.847 4.601 -0.794 1.00 0.00 O ATOM 542 CB SER A 33 -5.369 1.901 0.905 1.00 0.00 C ATOM 543 OG SER A 33 -6.446 1.637 1.789 1.00 0.00 O ATOM 0 H SER A 33 -5.993 0.443 -0.982 1.00 0.00 H new ATOM 0 HA SER A 33 -6.787 3.024 -0.239 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.808 0.984 0.727 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.682 2.611 1.366 1.00 0.00 H new ATOM 0 HG SER A 33 -6.899 0.812 1.516 1.00 0.00 H new ATOM 656 N SER A 41 -0.690 6.344 1.762 1.00 0.00 N ATOM 657 CA SER A 41 0.046 5.269 1.111 1.00 0.00 C ATOM 658 C SER A 41 1.117 4.726 2.039 1.00 0.00 C ATOM 659 O SER A 41 1.548 3.580 1.913 1.00 0.00 O ATOM 660 CB SER A 41 0.653 5.739 -0.208 1.00 0.00 C ATOM 661 OG SER A 41 -0.302 5.652 -1.253 1.00 0.00 O ATOM 0 HA SER A 41 -0.653 4.464 0.884 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.000 6.768 -0.109 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.524 5.131 -0.452 1.00 0.00 H new ATOM 0 HG SER A 41 -0.569 6.554 -1.528 1.00 0.00 H new ATOM 667 N ALA A 42 1.521 5.540 2.999 1.00 0.00 N ATOM 668 CA ALA A 42 2.502 5.114 3.975 1.00 0.00 C ATOM 669 C ALA A 42 1.834 4.181 4.981 1.00 0.00 C ATOM 670 O ALA A 42 2.489 3.367 5.633 1.00 0.00 O ATOM 671 CB ALA A 42 3.126 6.313 4.674 1.00 0.00 C ATOM 0 H ALA A 42 1.185 6.495 3.121 1.00 0.00 H new ATOM 0 HA ALA A 42 3.305 4.578 3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.860 5.968 5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.617 6.949 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.349 6.882 5.184 1.00 0.00 H new ATOM 677 N ASN A 43 0.508 4.307 5.087 1.00 0.00 N ATOM 678 CA ASN A 43 -0.287 3.486 5.988 1.00 0.00 C ATOM 679 C ASN A 43 -0.372 2.077 5.444 1.00 0.00 C ATOM 680 O ASN A 43 -0.148 1.096 6.153 1.00 0.00 O ATOM 681 CB ASN A 43 -1.694 4.069 6.082 1.00 0.00 C ATOM 682 CG ASN A 43 -1.798 5.177 7.112 1.00 0.00 C ATOM 683 OD1 ASN A 43 -1.547 6.344 6.812 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.171 4.816 8.334 1.00 0.00 N ATOM 0 H ASN A 43 -0.038 4.981 4.550 1.00 0.00 H new ATOM 0 HA ASN A 43 0.177 3.470 6.974 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.989 4.456 5.107 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.396 3.275 6.336 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.259 5.518 9.069 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.369 3.837 8.538 1.00 0.00 H new ATOM 691 N VAL A 44 -0.685 2.003 4.163 1.00 0.00 N ATOM 692 CA VAL A 44 -0.795 0.739 3.465 1.00 0.00 C ATOM 693 C VAL A 44 0.511 -0.042 3.553 1.00 0.00 C ATOM 694 O VAL A 44 0.522 -1.221 3.897 1.00 0.00 O ATOM 695 CB VAL A 44 -1.166 0.939 1.984 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.662 0.824 1.794 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.680 2.272 1.442 1.00 0.00 C ATOM 0 H VAL A 44 -0.870 2.819 3.579 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.591 0.175 3.951 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.664 0.151 1.422 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.907 0.968 0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.994 -0.164 2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.164 1.585 2.391 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.966 2.365 0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.130 3.083 2.014 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.405 2.326 1.528 1.00 0.00 H new ATOM 707 N LEU A 45 1.613 0.632 3.247 1.00 0.00 N ATOM 708 CA LEU A 45 2.931 0.013 3.298 1.00 0.00 C ATOM 709 C LEU A 45 3.334 -0.246 4.741 1.00 0.00 C ATOM 710 O LEU A 45 3.875 -1.304 5.064 1.00 0.00 O ATOM 711 CB LEU A 45 3.982 0.885 2.601 1.00 0.00 C ATOM 712 CG LEU A 45 4.158 2.302 3.155 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.047 2.286 4.391 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.748 3.216 2.088 1.00 0.00 C ATOM 0 H LEU A 45 1.619 1.611 2.960 1.00 0.00 H new ATOM 0 HA LEU A 45 2.878 -0.938 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.943 0.374 2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.720 0.960 1.545 1.00 0.00 H new ATOM 0 HG LEU A 45 3.179 2.686 3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.161 3.301 4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.592 1.660 5.159 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.026 1.885 4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.868 4.220 2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.720 2.832 1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.079 3.250 1.228 1.00 0.00 H new ATOM 725 N ALA A 46 3.053 0.721 5.613 1.00 0.00 N ATOM 726 CA ALA A 46 3.373 0.581 7.027 1.00 0.00 C ATOM 727 C ALA A 46 2.824 -0.737 7.549 1.00 0.00 C ATOM 728 O ALA A 46 3.546 -1.544 8.146 1.00 0.00 O ATOM 729 CB ALA A 46 2.805 1.748 7.820 1.00 0.00 C ATOM 0 H ALA A 46 2.607 1.604 5.364 1.00 0.00 H new ATOM 0 HA ALA A 46 4.456 0.585 7.147 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.054 1.627 8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.232 2.681 7.451 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.722 1.774 7.703 1.00 0.00 H new ATOM 735 N GLU A 47 1.546 -0.977 7.286 1.00 0.00 N ATOM 736 CA GLU A 47 0.935 -2.213 7.705 1.00 0.00 C ATOM 737 C GLU A 47 1.391 -3.325 6.778 1.00 0.00 C ATOM 738 O GLU A 47 1.559 -4.460 7.208 1.00 0.00 O ATOM 739 CB GLU A 47 -0.594 -2.115 7.721 1.00 0.00 C ATOM 740 CG GLU A 47 -1.128 -0.714 7.982 1.00 0.00 C ATOM 741 CD GLU A 47 -2.188 -0.686 9.064 1.00 0.00 C ATOM 742 OE1 GLU A 47 -1.959 -1.283 10.138 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.250 -0.068 8.838 1.00 0.00 O ATOM 0 H GLU A 47 0.926 -0.336 6.791 1.00 0.00 H new ATOM 0 HA GLU A 47 1.248 -2.430 8.726 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.979 -2.466 6.763 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.982 -2.788 8.486 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.303 -0.063 8.270 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.545 -0.311 7.059 1.00 0.00 H new ATOM 750 N ALA A 48 1.626 -2.993 5.499 1.00 0.00 N ATOM 751 CA ALA A 48 2.095 -3.996 4.540 1.00 0.00 C ATOM 752 C ALA A 48 3.211 -4.830 5.149 1.00 0.00 C ATOM 753 O ALA A 48 3.372 -6.011 4.840 1.00 0.00 O ATOM 754 CB ALA A 48 2.567 -3.332 3.267 1.00 0.00 C ATOM 0 H ALA A 48 1.501 -2.057 5.114 1.00 0.00 H new ATOM 0 HA ALA A 48 1.263 -4.656 4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.912 -4.092 2.566 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.744 -2.774 2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.386 -2.650 3.495 1.00 0.00 H new ATOM 760 N GLN A 49 3.967 -4.194 6.030 1.00 0.00 N ATOM 761 CA GLN A 49 5.062 -4.840 6.722 1.00 0.00 C ATOM 762 C GLN A 49 4.534 -5.759 7.817 1.00 0.00 C ATOM 763 O GLN A 49 5.055 -6.853 8.032 1.00 0.00 O ATOM 764 CB GLN A 49 5.957 -3.770 7.328 1.00 0.00 C ATOM 765 CG GLN A 49 7.135 -3.388 6.447 1.00 0.00 C ATOM 766 CD GLN A 49 8.468 -3.547 7.153 1.00 0.00 C ATOM 767 OE1 GLN A 49 9.288 -2.630 7.169 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.691 -4.717 7.740 1.00 0.00 N ATOM 0 H GLN A 49 3.835 -3.215 6.283 1.00 0.00 H new ATOM 0 HA GLN A 49 5.631 -5.445 6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.360 -2.880 7.528 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.332 -4.124 8.288 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.128 -4.006 5.549 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.021 -2.354 6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.983 -5.450 7.702 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.571 -4.883 8.229 1.00 0.00 H new ATOM 777 N LYS A 50 3.495 -5.300 8.510 1.00 0.00 N ATOM 778 CA LYS A 50 2.894 -6.081 9.589 1.00 0.00 C ATOM 779 C LYS A 50 1.973 -7.169 9.041 1.00 0.00 C ATOM 780 O LYS A 50 1.973 -8.293 9.534 1.00 0.00 O ATOM 781 CB LYS A 50 2.109 -5.167 10.538 1.00 0.00 C ATOM 782 CG LYS A 50 1.081 -5.904 11.391 1.00 0.00 C ATOM 783 CD LYS A 50 0.351 -4.956 12.327 1.00 0.00 C ATOM 784 CE LYS A 50 -0.249 -5.695 13.513 1.00 0.00 C ATOM 785 NZ LYS A 50 -1.681 -6.036 13.287 1.00 0.00 N ATOM 0 H LYS A 50 3.053 -4.396 8.345 1.00 0.00 H new ATOM 0 HA LYS A 50 3.703 -6.562 10.139 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.810 -4.652 11.195 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.600 -4.402 9.952 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.361 -6.404 10.743 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.579 -6.680 11.973 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.042 -4.192 12.685 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.439 -4.440 11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.317 -6.608 13.696 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.159 -5.079 14.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.053 -6.539 14.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.226 -5.163 13.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.765 -6.645 12.448 1.00 0.00 H new ATOM 799 N LEU A 51 1.181 -6.823 8.035 1.00 0.00 N ATOM 800 CA LEU A 51 0.248 -7.772 7.437 1.00 0.00 C ATOM 801 C LEU A 51 1.002 -8.943 6.829 1.00 0.00 C ATOM 802 O LEU A 51 0.644 -10.103 7.026 1.00 0.00 O ATOM 803 CB LEU A 51 -0.631 -7.125 6.351 1.00 0.00 C ATOM 804 CG LEU A 51 -0.908 -5.627 6.498 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.885 -4.941 5.143 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.236 -5.395 7.196 1.00 0.00 C ATOM 0 H LEU A 51 1.165 -5.893 7.615 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.403 -8.118 8.239 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.156 -7.291 5.384 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.587 -7.648 6.330 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.119 -5.192 7.112 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.084 -3.877 5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.095 -5.074 4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.649 -5.379 4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.415 -4.324 7.291 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.038 -5.846 6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.210 -5.848 8.187 1.00 0.00 H new ATOM 818 N ASN A 52 2.052 -8.630 6.089 1.00 0.00 N ATOM 819 CA ASN A 52 2.862 -9.660 5.453 1.00 0.00 C ATOM 820 C ASN A 52 3.376 -10.641 6.489 1.00 0.00 C ATOM 821 O ASN A 52 3.446 -11.846 6.245 1.00 0.00 O ATOM 822 CB ASN A 52 4.042 -9.029 4.721 1.00 0.00 C ATOM 823 CG ASN A 52 4.819 -10.037 3.900 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.463 -10.337 2.760 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.892 -10.564 4.478 1.00 0.00 N ATOM 0 H ASN A 52 2.364 -7.675 5.913 1.00 0.00 H new ATOM 0 HA ASN A 52 2.238 -10.192 4.735 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.679 -8.236 4.068 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.709 -8.564 5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.459 -11.247 3.975 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.150 -10.286 5.425 1.00 0.00 H new ATOM 832 N ASP A 53 3.732 -10.112 7.648 1.00 0.00 N ATOM 833 CA ASP A 53 4.238 -10.929 8.729 1.00 0.00 C ATOM 834 C ASP A 53 3.094 -11.461 9.589 1.00 0.00 C ATOM 835 O ASP A 53 3.226 -12.494 10.244 1.00 0.00 O ATOM 836 CB ASP A 53 5.220 -10.139 9.593 1.00 0.00 C ATOM 837 CG ASP A 53 6.344 -9.523 8.782 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.085 -9.084 7.643 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.485 -9.480 9.289 1.00 0.00 O ATOM 0 H ASP A 53 3.678 -9.116 7.861 1.00 0.00 H new ATOM 0 HA ASP A 53 4.765 -11.776 8.289 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.682 -9.351 10.120 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.643 -10.798 10.351 1.00 0.00 H new ATOM 844 N VAL A 54 1.975 -10.735 9.591 1.00 0.00 N ATOM 845 CA VAL A 54 0.813 -11.121 10.378 1.00 0.00 C ATOM 846 C VAL A 54 0.405 -12.566 10.092 1.00 0.00 C ATOM 847 O VAL A 54 -0.225 -13.221 10.925 1.00 0.00 O ATOM 848 CB VAL A 54 -0.388 -10.169 10.127 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.176 -10.563 8.884 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.305 -10.160 11.334 1.00 0.00 C ATOM 0 H VAL A 54 1.853 -9.876 9.054 1.00 0.00 H new ATOM 0 HA VAL A 54 1.098 -11.042 11.427 1.00 0.00 H new ATOM 0 HB VAL A 54 0.015 -9.169 9.963 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.007 -9.871 8.745 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.523 -10.525 8.012 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.563 -11.575 9.004 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.144 -9.490 11.148 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.679 -11.168 11.514 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.752 -9.816 12.208 1.00 0.00 H new