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 21 ASN : amide:sc= -0.7 K(o=-6.9,f=-9.8) USER MOD Set 1.2: A 52 ASN : amide:sc= -6.16! C(o=-6.9!,f=-9.8!) USER MOD Single : A 9 GLN : amide:sc= -1.84 K(o=-1.8,f=-9.4!) USER MOD Single : A 10 GLN : amide:sc= -0.0263 X(o=-0.026,f=-0.38) USER MOD Single : A 11 ASN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.24!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -4.17 K(o=-4.2,f=-2.5!) USER MOD Single : A 26 GLN : amide:sc= -8.11! C(o=-8.1!,f=-10!) USER MOD Single : A 28 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.0093) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 120:sc= -2.9! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.2 K(o=-0.2,f=-2.2!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 3.212 7.142 -2.605 1.00 0.00 N ATOM 150 CA GLN A 9 2.156 6.263 -3.084 1.00 0.00 C ATOM 151 C GLN A 9 2.733 5.063 -3.833 1.00 0.00 C ATOM 152 O GLN A 9 2.336 3.923 -3.598 1.00 0.00 O ATOM 153 CB GLN A 9 1.207 7.040 -3.995 1.00 0.00 C ATOM 154 CG GLN A 9 0.011 6.232 -4.459 1.00 0.00 C ATOM 155 CD GLN A 9 0.229 5.609 -5.826 1.00 0.00 C ATOM 156 OE1 GLN A 9 1.215 4.909 -6.054 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.692 5.864 -6.746 1.00 0.00 N ATOM 0 HA GLN A 9 1.606 5.890 -2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.853 7.925 -3.466 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.759 7.389 -4.867 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.197 5.446 -3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.868 6.875 -4.492 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.495 6.450 -6.515 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.598 5.474 -7.684 1.00 0.00 H new ATOM 166 N GLN A 10 3.670 5.325 -4.741 1.00 0.00 N ATOM 167 CA GLN A 10 4.292 4.262 -5.525 1.00 0.00 C ATOM 168 C GLN A 10 5.197 3.394 -4.656 1.00 0.00 C ATOM 169 O GLN A 10 5.112 2.163 -4.684 1.00 0.00 O ATOM 170 CB GLN A 10 5.096 4.857 -6.683 1.00 0.00 C ATOM 171 CG GLN A 10 4.273 5.738 -7.598 1.00 0.00 C ATOM 172 CD GLN A 10 4.522 5.450 -9.065 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.641 5.127 -9.464 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.477 5.562 -9.877 1.00 0.00 N ATOM 0 H GLN A 10 4.014 6.262 -4.951 1.00 0.00 H new ATOM 0 HA GLN A 10 3.497 3.633 -5.926 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.924 5.439 -6.279 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.532 4.046 -7.267 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.215 5.595 -7.378 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.503 6.784 -7.393 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.567 5.832 -9.503 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.584 5.377 -10.874 1.00 0.00 H new ATOM 183 N ASN A 11 6.064 4.042 -3.885 1.00 0.00 N ATOM 184 CA ASN A 11 6.985 3.331 -3.007 1.00 0.00 C ATOM 185 C ASN A 11 6.226 2.400 -2.068 1.00 0.00 C ATOM 186 O ASN A 11 6.721 1.335 -1.697 1.00 0.00 O ATOM 187 CB ASN A 11 7.823 4.330 -2.195 1.00 0.00 C ATOM 188 CG ASN A 11 9.308 4.197 -2.471 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.952 5.138 -2.933 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.859 3.022 -2.190 1.00 0.00 N ATOM 0 H ASN A 11 6.148 5.058 -3.851 1.00 0.00 H new ATOM 0 HA ASN A 11 7.651 2.729 -3.625 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.502 5.345 -2.430 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.638 4.175 -1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.854 2.873 -2.356 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.287 2.269 -1.808 1.00 0.00 H new ATOM 197 N ALA A 12 5.020 2.807 -1.689 1.00 0.00 N ATOM 198 CA ALA A 12 4.195 2.008 -0.794 1.00 0.00 C ATOM 199 C ALA A 12 3.610 0.795 -1.518 1.00 0.00 C ATOM 200 O ALA A 12 3.321 -0.220 -0.895 1.00 0.00 O ATOM 201 CB ALA A 12 3.088 2.861 -0.185 1.00 0.00 C ATOM 0 H ALA A 12 4.593 3.684 -1.987 1.00 0.00 H new ATOM 0 HA ALA A 12 4.830 1.639 0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.481 2.248 0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.530 3.682 0.380 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.460 3.264 -0.980 1.00 0.00 H new ATOM 207 N PHE A 13 3.447 0.901 -2.838 1.00 0.00 N ATOM 208 CA PHE A 13 2.904 -0.201 -3.639 1.00 0.00 C ATOM 209 C PHE A 13 3.718 -1.472 -3.432 1.00 0.00 C ATOM 210 O PHE A 13 3.185 -2.500 -3.014 1.00 0.00 O ATOM 211 CB PHE A 13 2.901 0.179 -5.121 1.00 0.00 C ATOM 212 CG PHE A 13 2.145 -0.787 -5.988 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.690 -2.018 -6.316 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.890 -0.464 -6.477 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.998 -2.909 -7.114 1.00 0.00 C ATOM 216 CE2 PHE A 13 0.192 -1.350 -7.275 1.00 0.00 C ATOM 217 CZ PHE A 13 0.747 -2.575 -7.595 1.00 0.00 C ATOM 0 H PHE A 13 3.682 1.736 -3.375 1.00 0.00 H new ATOM 0 HA PHE A 13 1.881 -0.389 -3.314 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.465 1.172 -5.232 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.931 0.242 -5.474 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.668 -2.284 -5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.452 0.492 -6.232 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.435 -3.865 -7.361 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.786 -1.086 -7.648 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.204 -3.269 -8.219 1.00 0.00 H new ATOM 227 N TYR A 14 5.015 -1.398 -3.716 1.00 0.00 N ATOM 228 CA TYR A 14 5.893 -2.550 -3.545 1.00 0.00 C ATOM 229 C TYR A 14 5.873 -3.016 -2.095 1.00 0.00 C ATOM 230 O TYR A 14 5.986 -4.207 -1.818 1.00 0.00 O ATOM 231 CB TYR A 14 7.322 -2.208 -3.974 1.00 0.00 C ATOM 232 CG TYR A 14 7.732 -2.848 -5.281 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.913 -2.774 -6.400 1.00 0.00 C ATOM 234 CD2 TYR A 14 8.939 -3.528 -5.395 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.283 -3.359 -7.596 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.316 -4.116 -6.587 1.00 0.00 C ATOM 237 CZ TYR A 14 8.482 -4.025 -7.679 1.00 0.00 C ATOM 238 OH TYR A 14 8.854 -4.609 -8.868 1.00 0.00 O ATOM 0 H TYR A 14 5.478 -0.558 -4.063 1.00 0.00 H new ATOM 0 HA TYR A 14 5.529 -3.359 -4.179 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.416 -1.126 -4.064 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.013 -2.524 -3.192 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.971 -2.250 -6.334 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.593 -3.598 -4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.636 -3.293 -8.458 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.256 -4.642 -6.662 1.00 0.00 H new ATOM 0 HH TYR A 14 9.728 -5.039 -8.762 1.00 0.00 H new ATOM 248 N GLU A 15 5.701 -2.072 -1.174 1.00 0.00 N ATOM 249 CA GLU A 15 5.634 -2.402 0.243 1.00 0.00 C ATOM 250 C GLU A 15 4.314 -3.098 0.529 1.00 0.00 C ATOM 251 O GLU A 15 4.289 -4.142 1.176 1.00 0.00 O ATOM 252 CB GLU A 15 5.785 -1.147 1.101 1.00 0.00 C ATOM 253 CG GLU A 15 7.214 -0.633 1.173 1.00 0.00 C ATOM 254 CD GLU A 15 7.292 0.825 1.583 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.337 1.098 2.801 1.00 0.00 O ATOM 256 OE2 GLU A 15 7.309 1.695 0.686 1.00 0.00 O ATOM 0 H GLU A 15 5.606 -1.078 -1.383 1.00 0.00 H new ATOM 0 HA GLU A 15 6.456 -3.072 0.496 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.144 -0.362 0.699 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.432 -1.361 2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.777 -1.237 1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.690 -0.759 0.201 1.00 0.00 H new ATOM 263 N VAL A 16 3.224 -2.545 -0.010 1.00 0.00 N ATOM 264 CA VAL A 16 1.903 -3.153 0.132 1.00 0.00 C ATOM 265 C VAL A 16 2.037 -4.632 -0.136 1.00 0.00 C ATOM 266 O VAL A 16 1.552 -5.481 0.609 1.00 0.00 O ATOM 267 CB VAL A 16 0.922 -2.577 -0.894 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.412 -3.303 -0.832 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.740 -1.084 -0.683 1.00 0.00 C ATOM 0 H VAL A 16 3.233 -1.678 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 16 1.528 -2.953 1.136 1.00 0.00 H new ATOM 0 HB VAL A 16 1.340 -2.729 -1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.093 -2.877 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.261 -4.361 -1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.841 -3.192 0.164 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.040 -0.695 -1.422 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.349 -0.903 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.701 -0.581 -0.794 1.00 0.00 H new ATOM 279 N LEU A 17 2.744 -4.897 -1.219 1.00 0.00 N ATOM 280 CA LEU A 17 3.036 -6.235 -1.664 1.00 0.00 C ATOM 281 C LEU A 17 4.097 -6.849 -0.748 1.00 0.00 C ATOM 282 O LEU A 17 4.038 -8.024 -0.391 1.00 0.00 O ATOM 283 CB LEU A 17 3.535 -6.159 -3.095 1.00 0.00 C ATOM 284 CG LEU A 17 2.553 -5.527 -4.079 1.00 0.00 C ATOM 285 CD1 LEU A 17 3.115 -5.600 -5.483 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.199 -6.214 -4.013 1.00 0.00 C ATOM 0 H LEU A 17 3.135 -4.172 -1.820 1.00 0.00 H new ATOM 0 HA LEU A 17 2.146 -6.863 -1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.464 -5.588 -3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.773 -7.166 -3.437 1.00 0.00 H new ATOM 0 HG LEU A 17 2.412 -4.481 -3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.410 -5.148 -6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.062 -5.062 -5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.278 -6.643 -5.756 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.518 -5.745 -4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.314 -7.269 -4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.793 -6.121 -3.006 1.00 0.00 H new ATOM 298 N ASN A 18 5.052 -6.001 -0.364 1.00 0.00 N ATOM 299 CA ASN A 18 6.153 -6.360 0.531 1.00 0.00 C ATOM 300 C ASN A 18 6.796 -7.699 0.181 1.00 0.00 C ATOM 301 O ASN A 18 7.818 -7.747 -0.505 1.00 0.00 O ATOM 302 CB ASN A 18 5.672 -6.363 1.989 1.00 0.00 C ATOM 303 CG ASN A 18 6.398 -5.337 2.839 1.00 0.00 C ATOM 304 OD1 ASN A 18 5.958 -4.194 2.968 1.00 0.00 O ATOM 305 ND2 ASN A 18 7.519 -5.741 3.426 1.00 0.00 N ATOM 0 H ASN A 18 5.083 -5.029 -0.671 1.00 0.00 H new ATOM 0 HA ASN A 18 6.924 -5.601 0.401 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.601 -6.161 2.016 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.820 -7.355 2.416 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.050 -5.095 4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.848 -6.697 3.293 1.00 0.00 H new ATOM 312 N MET A 19 6.217 -8.779 0.685 1.00 0.00 N ATOM 313 CA MET A 19 6.762 -10.114 0.454 1.00 0.00 C ATOM 314 C MET A 19 5.704 -11.082 -0.076 1.00 0.00 C ATOM 315 O MET A 19 4.514 -10.767 -0.092 1.00 0.00 O ATOM 316 CB MET A 19 7.357 -10.652 1.756 1.00 0.00 C ATOM 317 CG MET A 19 8.877 -10.613 1.793 1.00 0.00 C ATOM 318 SD MET A 19 9.522 -8.958 2.102 1.00 0.00 S ATOM 319 CE MET A 19 10.014 -9.104 3.817 1.00 0.00 C ATOM 0 H MET A 19 5.372 -8.760 1.256 1.00 0.00 H new ATOM 0 HA MET A 19 7.538 -10.033 -0.307 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.967 -10.071 2.591 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.025 -11.680 1.900 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.235 -11.289 2.569 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.269 -10.980 0.845 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.434 -8.157 4.157 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.145 -9.354 4.425 1.00 0.00 H new ATOM 0 HE3 MET A 19 10.763 -9.890 3.915 1.00 0.00 H new ATOM 329 N PRO A 20 6.134 -12.281 -0.518 1.00 0.00 N ATOM 330 CA PRO A 20 5.223 -13.302 -1.052 1.00 0.00 C ATOM 331 C PRO A 20 4.208 -13.776 -0.017 1.00 0.00 C ATOM 332 O PRO A 20 3.108 -14.201 -0.369 1.00 0.00 O ATOM 333 CB PRO A 20 6.154 -14.451 -1.455 1.00 0.00 C ATOM 334 CG PRO A 20 7.403 -14.221 -0.678 1.00 0.00 C ATOM 335 CD PRO A 20 7.531 -12.733 -0.531 1.00 0.00 C ATOM 0 HA PRO A 20 4.627 -12.915 -1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.713 -15.419 -1.217 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.349 -14.444 -2.527 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.351 -14.706 0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.267 -14.638 -1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.052 -12.461 0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.090 -12.292 -1.357 1.00 0.00 H new ATOM 343 N ASN A 21 4.577 -13.695 1.263 1.00 0.00 N ATOM 344 CA ASN A 21 3.679 -14.112 2.341 1.00 0.00 C ATOM 345 C ASN A 21 2.290 -13.522 2.125 1.00 0.00 C ATOM 346 O ASN A 21 1.279 -14.123 2.489 1.00 0.00 O ATOM 347 CB ASN A 21 4.228 -13.673 3.702 1.00 0.00 C ATOM 348 CG ASN A 21 5.708 -13.965 3.855 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.467 -13.134 4.354 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.124 -15.150 3.426 1.00 0.00 N ATOM 0 H ASN A 21 5.483 -13.348 1.576 1.00 0.00 H new ATOM 0 HA ASN A 21 3.610 -15.200 2.329 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.057 -12.604 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.677 -14.182 4.493 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.109 -15.403 3.503 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.459 -15.807 3.019 1.00 0.00 H new ATOM 357 N LEU A 22 2.258 -12.345 1.509 1.00 0.00 N ATOM 358 CA LEU A 22 1.008 -11.663 1.210 1.00 0.00 C ATOM 359 C LEU A 22 0.952 -11.314 -0.269 1.00 0.00 C ATOM 360 O LEU A 22 1.979 -11.304 -0.944 1.00 0.00 O ATOM 361 CB LEU A 22 0.866 -10.406 2.070 1.00 0.00 C ATOM 362 CG LEU A 22 0.385 -9.141 1.354 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.154 -8.150 2.367 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.511 -8.524 0.542 1.00 0.00 C ATOM 0 H LEU A 22 3.092 -11.842 1.206 1.00 0.00 H new ATOM 0 HA LEU A 22 0.176 -12.327 1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.172 -10.624 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.833 -10.193 2.526 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.416 -9.408 0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.495 -7.252 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.989 -8.598 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.634 -7.886 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.149 -7.626 0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.336 -8.262 1.204 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.857 -9.240 -0.203 1.00 0.00 H new ATOM 376 N ASN A 23 -0.255 -11.025 -0.751 1.00 0.00 N ATOM 377 CA ASN A 23 -0.488 -10.660 -2.155 1.00 0.00 C ATOM 378 C ASN A 23 -1.857 -11.166 -2.604 1.00 0.00 C ATOM 379 O ASN A 23 -1.996 -11.802 -3.648 1.00 0.00 O ATOM 380 CB ASN A 23 0.608 -11.218 -3.084 1.00 0.00 C ATOM 381 CG ASN A 23 0.358 -10.912 -4.550 1.00 0.00 C ATOM 382 OD1 ASN A 23 -0.204 -11.726 -5.281 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.784 -9.733 -4.988 1.00 0.00 N ATOM 0 H ASN A 23 -1.102 -11.036 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.457 -9.573 -2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.571 -10.801 -2.791 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.674 -12.298 -2.950 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.650 -9.473 -5.965 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.246 -9.087 -4.347 1.00 0.00 H new ATOM 390 N GLU A 24 -2.866 -10.873 -1.799 1.00 0.00 N ATOM 391 CA GLU A 24 -4.231 -11.284 -2.098 1.00 0.00 C ATOM 392 C GLU A 24 -5.234 -10.138 -1.898 1.00 0.00 C ATOM 393 O GLU A 24 -5.477 -9.354 -2.815 1.00 0.00 O ATOM 394 CB GLU A 24 -4.607 -12.497 -1.240 1.00 0.00 C ATOM 395 CG GLU A 24 -6.070 -12.893 -1.342 1.00 0.00 C ATOM 396 CD GLU A 24 -6.436 -13.424 -2.714 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.702 -14.293 -3.232 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.457 -12.971 -3.272 1.00 0.00 O ATOM 0 H GLU A 24 -2.766 -10.350 -0.929 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.277 -11.562 -3.151 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.990 -13.345 -1.537 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.371 -12.280 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.290 -13.653 -0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.693 -12.029 -1.113 1.00 0.00 H new ATOM 405 N ASP A 25 -5.826 -10.058 -0.712 1.00 0.00 N ATOM 406 CA ASP A 25 -6.814 -9.029 -0.405 1.00 0.00 C ATOM 407 C ASP A 25 -6.172 -7.781 0.187 1.00 0.00 C ATOM 408 O ASP A 25 -6.536 -6.656 -0.151 1.00 0.00 O ATOM 409 CB ASP A 25 -7.845 -9.592 0.573 1.00 0.00 C ATOM 410 CG ASP A 25 -9.139 -9.977 -0.109 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.076 -10.496 -1.241 1.00 0.00 O ATOM 412 OD2 ASP A 25 -10.214 -9.759 0.490 1.00 0.00 O ATOM 0 H ASP A 25 -5.637 -10.699 0.059 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.298 -8.739 -1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.427 -10.466 1.073 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.051 -8.851 1.345 1.00 0.00 H new ATOM 417 N GLN A 26 -5.237 -8.005 1.097 1.00 0.00 N ATOM 418 CA GLN A 26 -4.539 -6.925 1.792 1.00 0.00 C ATOM 419 C GLN A 26 -4.185 -5.765 0.880 1.00 0.00 C ATOM 420 O GLN A 26 -4.326 -4.600 1.249 1.00 0.00 O ATOM 421 CB GLN A 26 -3.257 -7.455 2.421 1.00 0.00 C ATOM 422 CG GLN A 26 -3.438 -7.991 3.832 1.00 0.00 C ATOM 423 CD GLN A 26 -4.134 -7.004 4.750 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.226 -5.814 4.446 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.634 -7.495 5.878 1.00 0.00 N ATOM 0 H GLN A 26 -4.938 -8.939 1.377 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.225 -6.555 2.554 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.856 -8.248 1.790 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.516 -6.656 2.439 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.016 -8.915 3.794 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.463 -8.242 4.248 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.535 -8.488 6.090 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.117 -6.879 6.532 1.00 0.00 H new ATOM 434 N ARG A 27 -3.702 -6.094 -0.295 1.00 0.00 N ATOM 435 CA ARG A 27 -3.297 -5.080 -1.253 1.00 0.00 C ATOM 436 C ARG A 27 -4.489 -4.563 -2.032 1.00 0.00 C ATOM 437 O ARG A 27 -4.471 -3.444 -2.533 1.00 0.00 O ATOM 438 CB ARG A 27 -2.227 -5.621 -2.191 1.00 0.00 C ATOM 439 CG ARG A 27 -1.127 -6.376 -1.456 1.00 0.00 C ATOM 440 CD ARG A 27 -1.579 -7.768 -1.049 1.00 0.00 C ATOM 441 NE ARG A 27 -2.530 -8.334 -2.015 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.298 -8.446 -3.329 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.106 -8.164 -3.827 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.257 -8.875 -4.139 1.00 0.00 N ATOM 0 H ARG A 27 -3.578 -7.055 -0.615 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.871 -4.243 -0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.691 -6.284 -2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.785 -4.794 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.247 -6.451 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.830 -5.816 -0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.711 -8.423 -0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.043 -7.727 -0.063 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.428 -8.664 -1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.354 -7.858 -3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.938 -8.252 -4.829 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.172 -9.120 -3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.079 -8.960 -5.140 1.00 0.00 H new ATOM 458 N ASN A 28 -5.543 -5.361 -2.116 1.00 0.00 N ATOM 459 CA ASN A 28 -6.737 -4.922 -2.817 1.00 0.00 C ATOM 460 C ASN A 28 -7.188 -3.576 -2.253 1.00 0.00 C ATOM 461 O ASN A 28 -7.499 -2.642 -2.996 1.00 0.00 O ATOM 462 CB ASN A 28 -7.854 -5.957 -2.675 1.00 0.00 C ATOM 463 CG ASN A 28 -8.696 -6.070 -3.925 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.914 -5.866 -3.893 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.057 -6.399 -5.043 1.00 0.00 N ATOM 0 H ASN A 28 -5.596 -6.298 -1.716 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.509 -4.812 -3.877 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.418 -6.929 -2.445 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.492 -5.686 -1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.574 -6.491 -5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.050 -6.559 -5.027 1.00 0.00 H new ATOM 472 N ALA A 29 -7.186 -3.478 -0.926 1.00 0.00 N ATOM 473 CA ALA A 29 -7.570 -2.247 -0.249 1.00 0.00 C ATOM 474 C ALA A 29 -6.366 -1.331 -0.062 1.00 0.00 C ATOM 475 O ALA A 29 -6.505 -0.109 -0.021 1.00 0.00 O ATOM 476 CB ALA A 29 -8.213 -2.562 1.094 1.00 0.00 C ATOM 0 H ALA A 29 -6.922 -4.238 -0.300 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.298 -1.727 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.495 -1.633 1.589 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.101 -3.174 0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.504 -3.105 1.719 1.00 0.00 H new ATOM 482 N PHE A 30 -5.181 -1.929 0.050 1.00 0.00 N ATOM 483 CA PHE A 30 -3.956 -1.162 0.229 1.00 0.00 C ATOM 484 C PHE A 30 -3.535 -0.499 -1.074 1.00 0.00 C ATOM 485 O PHE A 30 -3.202 0.687 -1.094 1.00 0.00 O ATOM 486 CB PHE A 30 -2.844 -2.052 0.789 1.00 0.00 C ATOM 487 CG PHE A 30 -2.888 -2.169 2.278 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.082 -2.385 2.949 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.729 -2.037 3.006 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.106 -2.470 4.325 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.746 -2.113 4.373 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.935 -2.332 5.040 1.00 0.00 C ATOM 0 H PHE A 30 -5.046 -2.940 0.020 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.147 -0.369 0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.925 -3.046 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.877 -1.648 0.490 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.000 -2.487 2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.793 -1.871 2.493 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.039 -2.644 4.841 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.828 -2.001 4.931 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.948 -2.395 6.118 1.00 0.00 H new ATOM 502 N ILE A 31 -3.596 -1.237 -2.175 1.00 0.00 N ATOM 503 CA ILE A 31 -3.268 -0.674 -3.463 1.00 0.00 C ATOM 504 C ILE A 31 -4.175 0.530 -3.703 1.00 0.00 C ATOM 505 O ILE A 31 -3.755 1.541 -4.268 1.00 0.00 O ATOM 506 CB ILE A 31 -3.457 -1.707 -4.596 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.561 -2.934 -4.369 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.150 -1.067 -5.934 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.143 -4.214 -4.928 1.00 0.00 C ATOM 0 H ILE A 31 -3.869 -2.220 -2.195 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.220 -0.374 -3.465 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.495 -2.041 -4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.589 -2.755 -4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.391 -3.058 -3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.285 -1.801 -6.728 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.824 -0.226 -6.098 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.119 -0.712 -5.940 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.459 -5.040 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.102 -4.416 -4.451 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.288 -4.109 -6.003 1.00 0.00 H new ATOM 521 N GLN A 32 -5.418 0.417 -3.228 1.00 0.00 N ATOM 522 CA GLN A 32 -6.386 1.500 -3.343 1.00 0.00 C ATOM 523 C GLN A 32 -6.045 2.605 -2.345 1.00 0.00 C ATOM 524 O GLN A 32 -5.904 3.769 -2.717 1.00 0.00 O ATOM 525 CB GLN A 32 -7.804 0.980 -3.090 1.00 0.00 C ATOM 526 CG GLN A 32 -8.889 2.003 -3.385 1.00 0.00 C ATOM 527 CD GLN A 32 -10.254 1.370 -3.562 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.938 1.624 -4.546 1.00 0.00 O ATOM 529 NE2 GLN A 32 -10.652 0.544 -2.601 1.00 0.00 N ATOM 0 H GLN A 32 -5.774 -0.417 -2.760 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.343 1.905 -4.354 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.973 0.096 -3.705 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.886 0.665 -2.050 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.931 2.727 -2.571 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.628 2.554 -4.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.046 0.364 -1.800 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.563 0.090 -2.664 1.00 0.00 H new ATOM 538 N SER A 33 -5.886 2.223 -1.074 1.00 0.00 N ATOM 539 CA SER A 33 -5.524 3.176 -0.021 1.00 0.00 C ATOM 540 C SER A 33 -4.298 3.971 -0.439 1.00 0.00 C ATOM 541 O SER A 33 -4.096 5.109 -0.023 1.00 0.00 O ATOM 542 CB SER A 33 -5.231 2.442 1.287 1.00 0.00 C ATOM 543 OG SER A 33 -6.407 2.283 2.060 1.00 0.00 O ATOM 0 H SER A 33 -6.002 1.263 -0.750 1.00 0.00 H new ATOM 0 HA SER A 33 -6.363 3.854 0.133 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.801 1.464 1.070 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.488 2.997 1.860 1.00 0.00 H new ATOM 0 HG SER A 33 -6.191 1.809 2.890 1.00 0.00 H new ATOM 656 N SER A 41 -0.192 6.686 2.172 1.00 0.00 N ATOM 657 CA SER A 41 0.508 5.611 1.488 1.00 0.00 C ATOM 658 C SER A 41 1.527 4.966 2.409 1.00 0.00 C ATOM 659 O SER A 41 1.873 3.795 2.252 1.00 0.00 O ATOM 660 CB SER A 41 1.170 6.113 0.208 1.00 0.00 C ATOM 661 OG SER A 41 0.237 6.141 -0.858 1.00 0.00 O ATOM 0 HA SER A 41 -0.225 4.855 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.576 7.112 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.008 5.467 -0.052 1.00 0.00 H new ATOM 0 HG SER A 41 0.151 7.058 -1.194 1.00 0.00 H new ATOM 667 N ALA A 42 1.980 5.722 3.394 1.00 0.00 N ATOM 668 CA ALA A 42 2.920 5.202 4.364 1.00 0.00 C ATOM 669 C ALA A 42 2.196 4.240 5.301 1.00 0.00 C ATOM 670 O ALA A 42 2.807 3.369 5.918 1.00 0.00 O ATOM 671 CB ALA A 42 3.574 6.332 5.146 1.00 0.00 C ATOM 0 H ALA A 42 1.711 6.695 3.541 1.00 0.00 H new ATOM 0 HA ALA A 42 3.712 4.665 3.842 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.276 5.916 5.868 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.107 6.989 4.459 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.808 6.902 5.672 1.00 0.00 H new ATOM 677 N ASN A 43 0.876 4.409 5.386 1.00 0.00 N ATOM 678 CA ASN A 43 0.037 3.569 6.224 1.00 0.00 C ATOM 679 C ASN A 43 -0.099 2.198 5.595 1.00 0.00 C ATOM 680 O ASN A 43 0.069 1.170 6.250 1.00 0.00 O ATOM 681 CB ASN A 43 -1.346 4.205 6.351 1.00 0.00 C ATOM 682 CG ASN A 43 -1.471 5.086 7.579 1.00 0.00 C ATOM 683 OD1 ASN A 43 -1.417 6.313 7.485 1.00 0.00 O ATOM 684 ND2 ASN A 43 -1.641 4.463 8.740 1.00 0.00 N ATOM 0 H ASN A 43 0.366 5.130 4.876 1.00 0.00 H new ATOM 0 HA ASN A 43 0.491 3.472 7.210 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.553 4.798 5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.101 3.420 6.393 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.733 5.003 9.600 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.680 3.444 8.771 1.00 0.00 H new ATOM 691 N VAL A 44 -0.391 2.206 4.305 1.00 0.00 N ATOM 692 CA VAL A 44 -0.540 0.982 3.543 1.00 0.00 C ATOM 693 C VAL A 44 0.742 0.160 3.592 1.00 0.00 C ATOM 694 O VAL A 44 0.712 -1.036 3.867 1.00 0.00 O ATOM 695 CB VAL A 44 -0.920 1.250 2.070 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.415 1.114 1.879 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.463 2.614 1.578 1.00 0.00 C ATOM 0 H VAL A 44 -0.530 3.057 3.761 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.354 0.424 4.005 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.398 0.501 1.474 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.667 1.306 0.836 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.726 0.104 2.148 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.930 1.834 2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.759 2.743 0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.923 3.393 2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.622 2.685 1.658 1.00 0.00 H new ATOM 707 N LEU A 45 1.869 0.813 3.343 1.00 0.00 N ATOM 708 CA LEU A 45 3.162 0.140 3.377 1.00 0.00 C ATOM 709 C LEU A 45 3.513 -0.235 4.808 1.00 0.00 C ATOM 710 O LEU A 45 4.008 -1.332 5.068 1.00 0.00 O ATOM 711 CB LEU A 45 4.263 1.015 2.766 1.00 0.00 C ATOM 712 CG LEU A 45 4.501 2.369 3.440 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.342 2.202 4.697 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.180 3.328 2.470 1.00 0.00 C ATOM 0 H LEU A 45 1.915 1.806 3.116 1.00 0.00 H new ATOM 0 HA LEU A 45 3.090 -0.767 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.197 0.454 2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.019 1.192 1.719 1.00 0.00 H new ATOM 0 HG LEU A 45 3.536 2.787 3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.500 3.176 5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.824 1.546 5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.305 1.765 4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.344 4.287 2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.138 2.912 2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.545 3.472 1.596 1.00 0.00 H new ATOM 725 N ALA A 46 3.235 0.675 5.737 1.00 0.00 N ATOM 726 CA ALA A 46 3.503 0.424 7.147 1.00 0.00 C ATOM 727 C ALA A 46 2.835 -0.877 7.564 1.00 0.00 C ATOM 728 O ALA A 46 3.473 -1.781 8.113 1.00 0.00 O ATOM 729 CB ALA A 46 3.002 1.581 7.999 1.00 0.00 C ATOM 0 H ALA A 46 2.826 1.588 5.539 1.00 0.00 H new ATOM 0 HA ALA A 46 4.579 0.337 7.298 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.210 1.376 9.049 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.509 2.499 7.700 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.927 1.698 7.858 1.00 0.00 H new ATOM 735 N GLU A 47 1.549 -0.983 7.262 1.00 0.00 N ATOM 736 CA GLU A 47 0.814 -2.184 7.570 1.00 0.00 C ATOM 737 C GLU A 47 1.243 -3.286 6.617 1.00 0.00 C ATOM 738 O GLU A 47 1.287 -4.453 6.991 1.00 0.00 O ATOM 739 CB GLU A 47 -0.690 -1.938 7.476 1.00 0.00 C ATOM 740 CG GLU A 47 -1.256 -1.163 8.653 1.00 0.00 C ATOM 741 CD GLU A 47 -1.480 -2.035 9.873 1.00 0.00 C ATOM 742 OE1 GLU A 47 -0.521 -2.223 10.651 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.612 -2.529 10.050 1.00 0.00 O ATOM 0 H GLU A 47 1.002 -0.252 6.807 1.00 0.00 H new ATOM 0 HA GLU A 47 1.032 -2.489 8.594 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.903 -1.393 6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.202 -2.897 7.404 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.574 -0.352 8.911 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.201 -0.704 8.361 1.00 0.00 H new ATOM 750 N ALA A 48 1.592 -2.906 5.378 1.00 0.00 N ATOM 751 CA ALA A 48 2.047 -3.885 4.389 1.00 0.00 C ATOM 752 C ALA A 48 3.067 -4.831 5.000 1.00 0.00 C ATOM 753 O ALA A 48 3.176 -5.993 4.612 1.00 0.00 O ATOM 754 CB ALA A 48 2.634 -3.182 3.185 1.00 0.00 C ATOM 0 H ALA A 48 1.568 -1.942 5.044 1.00 0.00 H new ATOM 0 HA ALA A 48 1.187 -4.472 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.968 -3.923 2.458 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.876 -2.544 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.482 -2.572 3.497 1.00 0.00 H new ATOM 760 N GLN A 49 3.802 -4.312 5.969 1.00 0.00 N ATOM 761 CA GLN A 49 4.812 -5.077 6.668 1.00 0.00 C ATOM 762 C GLN A 49 4.176 -5.978 7.720 1.00 0.00 C ATOM 763 O GLN A 49 4.648 -7.086 7.972 1.00 0.00 O ATOM 764 CB GLN A 49 5.784 -4.113 7.331 1.00 0.00 C ATOM 765 CG GLN A 49 7.020 -3.823 6.497 1.00 0.00 C ATOM 766 CD GLN A 49 8.251 -3.572 7.345 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.188 -3.599 8.575 1.00 0.00 O ATOM 768 NE2 GLN A 49 9.380 -3.323 6.692 1.00 0.00 N ATOM 0 H GLN A 49 3.713 -3.348 6.291 1.00 0.00 H new ATOM 0 HA GLN A 49 5.340 -5.710 5.955 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.268 -3.175 7.538 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.093 -4.526 8.291 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.209 -4.664 5.830 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.833 -2.953 5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.387 -3.310 5.672 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.240 -3.144 7.210 1.00 0.00 H new ATOM 777 N LYS A 50 3.103 -5.490 8.337 1.00 0.00 N ATOM 778 CA LYS A 50 2.406 -6.253 9.368 1.00 0.00 C ATOM 779 C LYS A 50 1.468 -7.287 8.757 1.00 0.00 C ATOM 780 O LYS A 50 1.371 -8.407 9.246 1.00 0.00 O ATOM 781 CB LYS A 50 1.613 -5.315 10.287 1.00 0.00 C ATOM 782 CG LYS A 50 0.503 -6.013 11.063 1.00 0.00 C ATOM 783 CD LYS A 50 -0.228 -5.047 11.983 1.00 0.00 C ATOM 784 CE LYS A 50 -1.079 -5.787 13.001 1.00 0.00 C ATOM 785 NZ LYS A 50 -2.325 -6.331 12.395 1.00 0.00 N ATOM 0 H LYS A 50 2.699 -4.574 8.142 1.00 0.00 H new ATOM 0 HA LYS A 50 3.161 -6.778 9.954 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.299 -4.847 10.993 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.178 -4.515 9.687 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.206 -6.458 10.365 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.926 -6.828 11.651 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.496 -4.417 12.501 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.860 -4.386 11.390 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.500 -6.603 13.433 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.337 -5.112 13.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.877 -6.828 13.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.891 -5.550 12.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.079 -6.995 11.633 1.00 0.00 H new ATOM 799 N LEU A 51 0.771 -6.899 7.698 1.00 0.00 N ATOM 800 CA LEU A 51 -0.172 -7.795 7.037 1.00 0.00 C ATOM 801 C LEU A 51 0.560 -8.979 6.429 1.00 0.00 C ATOM 802 O LEU A 51 0.165 -10.131 6.604 1.00 0.00 O ATOM 803 CB LEU A 51 -0.981 -7.086 5.936 1.00 0.00 C ATOM 804 CG LEU A 51 -1.147 -5.572 6.081 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.939 -4.880 4.747 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.509 -5.234 6.654 1.00 0.00 C ATOM 0 H LEU A 51 0.839 -5.972 7.278 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.869 -8.136 7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.502 -7.287 4.978 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.973 -7.536 5.897 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.387 -5.211 6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.061 -3.804 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.066 -5.091 4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.672 -5.247 4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.606 -4.152 6.749 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.287 -5.611 5.990 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.615 -5.695 7.636 1.00 0.00 H new ATOM 818 N ASN A 52 1.635 -8.691 5.712 1.00 0.00 N ATOM 819 CA ASN A 52 2.423 -9.741 5.081 1.00 0.00 C ATOM 820 C ASN A 52 2.873 -10.755 6.117 1.00 0.00 C ATOM 821 O ASN A 52 2.910 -11.958 5.858 1.00 0.00 O ATOM 822 CB ASN A 52 3.642 -9.152 4.383 1.00 0.00 C ATOM 823 CG ASN A 52 4.382 -10.173 3.544 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.033 -10.416 2.388 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.412 -10.778 4.124 1.00 0.00 N ATOM 0 H ASN A 52 1.981 -7.745 5.552 1.00 0.00 H new ATOM 0 HA ASN A 52 1.796 -10.237 4.340 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.328 -8.324 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.321 -8.741 5.130 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.950 -11.475 3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.666 -10.545 5.084 1.00 0.00 H new ATOM 832 N ASP A 53 3.211 -10.253 7.295 1.00 0.00 N ATOM 833 CA ASP A 53 3.658 -11.103 8.380 1.00 0.00 C ATOM 834 C ASP A 53 2.470 -11.608 9.193 1.00 0.00 C ATOM 835 O ASP A 53 2.546 -12.658 9.833 1.00 0.00 O ATOM 836 CB ASP A 53 4.636 -10.356 9.287 1.00 0.00 C ATOM 837 CG ASP A 53 5.670 -9.571 8.504 1.00 0.00 C ATOM 838 OD1 ASP A 53 5.873 -9.881 7.310 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.276 -8.646 9.083 1.00 0.00 O ATOM 0 H ASP A 53 3.183 -9.259 7.521 1.00 0.00 H new ATOM 0 HA ASP A 53 4.173 -11.960 7.946 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.081 -9.676 9.933 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.142 -11.070 9.937 1.00 0.00 H new ATOM 844 N VAL A 54 1.370 -10.850 9.172 1.00 0.00 N ATOM 845 CA VAL A 54 0.171 -11.220 9.913 1.00 0.00 C ATOM 846 C VAL A 54 -0.248 -12.655 9.594 1.00 0.00 C ATOM 847 O VAL A 54 -0.912 -13.313 10.395 1.00 0.00 O ATOM 848 CB VAL A 54 -1.004 -10.244 9.628 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.747 -10.604 8.349 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.968 -10.238 10.796 1.00 0.00 C ATOM 0 H VAL A 54 1.290 -9.978 8.649 1.00 0.00 H new ATOM 0 HA VAL A 54 0.415 -11.153 10.973 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.578 -9.249 9.496 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.560 -9.896 8.189 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.059 -10.563 7.505 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.155 -11.611 8.436 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.788 -9.551 10.587 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.365 -11.242 10.945 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.446 -9.916 11.697 1.00 0.00 H new