USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 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= 0.673 K(o=-1.8,f=-4.7) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -2.45! C(o=-4.7!,f=-1.8!) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.374 K(o=-0.37,f=-3.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.794 F(o=-2.7,f=-0.79) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -3.08 K(o=-3.1,f=-6.9!) USER MOD Single : A 26 GLN :FLIP amide:sc= -6.36! C(o=-9.1!,f=-6.4!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) 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 130:sc= -2.24! USER MOD Single : A 43 ASN : amide:sc= -0.0937 K(o=-0.094,f=-2.1!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.621 6.781 -2.879 1.00 0.00 N ATOM 150 CA GLN A 9 1.679 5.803 -3.408 1.00 0.00 C ATOM 151 C GLN A 9 2.391 4.655 -4.125 1.00 0.00 C ATOM 152 O GLN A 9 2.077 3.484 -3.909 1.00 0.00 O ATOM 153 CB GLN A 9 0.732 6.497 -4.384 1.00 0.00 C ATOM 154 CG GLN A 9 -0.585 5.775 -4.584 1.00 0.00 C ATOM 155 CD GLN A 9 -0.779 5.293 -6.012 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.078 4.380 -6.453 1.00 0.00 O flip ATOM 157 NE2 GLN A 9 -1.689 5.738 -6.711 1.00 0.00 N flip ATOM 0 HA GLN A 9 1.125 5.381 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.530 7.506 -4.023 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.230 6.597 -5.348 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.633 4.922 -3.907 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.404 6.442 -4.315 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.326 6.439 -6.333 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.806 5.406 -7.668 1.00 0.00 H new ATOM 166 N GLN A 10 3.339 5.003 -4.988 1.00 0.00 N ATOM 167 CA GLN A 10 4.086 4.009 -5.752 1.00 0.00 C ATOM 168 C GLN A 10 4.985 3.171 -4.847 1.00 0.00 C ATOM 169 O GLN A 10 4.983 1.939 -4.919 1.00 0.00 O ATOM 170 CB GLN A 10 4.927 4.704 -6.826 1.00 0.00 C ATOM 171 CG GLN A 10 4.292 4.680 -8.207 1.00 0.00 C ATOM 172 CD GLN A 10 4.581 3.396 -8.959 1.00 0.00 C ATOM 173 OE1 GLN A 10 3.833 2.422 -8.857 1.00 0.00 O ATOM 174 NE2 GLN A 10 5.670 3.386 -9.719 1.00 0.00 N ATOM 0 H GLN A 10 3.609 5.968 -5.177 1.00 0.00 H new ATOM 0 HA GLN A 10 3.369 3.339 -6.227 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.095 5.740 -6.530 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.905 4.225 -6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.214 4.805 -8.109 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.659 5.527 -8.787 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.261 4.215 -9.774 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.915 2.549 -10.248 1.00 0.00 H new ATOM 183 N ASN A 11 5.755 3.843 -4.000 1.00 0.00 N ATOM 184 CA ASN A 11 6.662 3.158 -3.086 1.00 0.00 C ATOM 185 C ASN A 11 5.892 2.247 -2.134 1.00 0.00 C ATOM 186 O ASN A 11 6.415 1.234 -1.669 1.00 0.00 O ATOM 187 CB ASN A 11 7.482 4.181 -2.286 1.00 0.00 C ATOM 188 CG ASN A 11 8.967 4.089 -2.576 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.398 3.316 -3.432 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.761 4.878 -1.862 1.00 0.00 N ATOM 0 H ASN A 11 5.770 4.860 -3.927 1.00 0.00 H new ATOM 0 HA ASN A 11 7.339 2.542 -3.678 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.131 5.186 -2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.313 4.024 -1.221 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.770 4.858 -2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.362 5.504 -1.162 1.00 0.00 H new ATOM 197 N ALA A 12 4.648 2.615 -1.842 1.00 0.00 N ATOM 198 CA ALA A 12 3.820 1.829 -0.940 1.00 0.00 C ATOM 199 C ALA A 12 3.261 0.584 -1.630 1.00 0.00 C ATOM 200 O ALA A 12 3.029 -0.432 -0.983 1.00 0.00 O ATOM 201 CB ALA A 12 2.697 2.685 -0.368 1.00 0.00 C ATOM 0 H ALA A 12 4.195 3.449 -2.216 1.00 0.00 H new ATOM 0 HA ALA A 12 4.450 1.489 -0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.087 2.082 0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.123 3.524 0.182 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.077 3.062 -1.181 1.00 0.00 H new ATOM 207 N PHE A 13 3.057 0.662 -2.944 1.00 0.00 N ATOM 208 CA PHE A 13 2.534 -0.476 -3.710 1.00 0.00 C ATOM 209 C PHE A 13 3.404 -1.710 -3.498 1.00 0.00 C ATOM 210 O PHE A 13 2.916 -2.757 -3.073 1.00 0.00 O ATOM 211 CB PHE A 13 2.479 -0.127 -5.199 1.00 0.00 C ATOM 212 CG PHE A 13 1.907 -1.225 -6.051 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.728 -2.199 -6.592 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.547 -1.278 -6.311 1.00 0.00 C ATOM 215 CE1 PHE A 13 2.204 -3.210 -7.376 1.00 0.00 C ATOM 216 CE2 PHE A 13 0.016 -2.284 -7.095 1.00 0.00 C ATOM 217 CZ PHE A 13 0.847 -3.252 -7.629 1.00 0.00 C ATOM 0 H PHE A 13 3.244 1.496 -3.501 1.00 0.00 H new ATOM 0 HA PHE A 13 1.526 -0.695 -3.357 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.880 0.774 -5.331 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.485 0.105 -5.547 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.790 -2.169 -6.400 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.106 -0.524 -5.896 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.855 -3.966 -7.790 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.046 -2.314 -7.290 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.435 -4.039 -8.243 1.00 0.00 H new ATOM 227 N TYR A 14 4.696 -1.580 -3.787 1.00 0.00 N ATOM 228 CA TYR A 14 5.626 -2.690 -3.612 1.00 0.00 C ATOM 229 C TYR A 14 5.635 -3.143 -2.159 1.00 0.00 C ATOM 230 O TYR A 14 5.789 -4.328 -1.875 1.00 0.00 O ATOM 231 CB TYR A 14 7.034 -2.289 -4.052 1.00 0.00 C ATOM 232 CG TYR A 14 7.757 -3.369 -4.827 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.259 -3.834 -6.036 1.00 0.00 C ATOM 234 CD2 TYR A 14 8.939 -3.921 -4.347 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.916 -4.820 -6.747 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.598 -4.905 -5.047 1.00 0.00 C ATOM 237 CZ TYR A 14 9.086 -5.354 -6.248 1.00 0.00 C ATOM 238 OH TYR A 14 9.741 -6.335 -6.952 1.00 0.00 O ATOM 0 H TYR A 14 5.120 -0.723 -4.141 1.00 0.00 H new ATOM 0 HA TYR A 14 5.295 -3.519 -4.237 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.971 -1.392 -4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.621 -2.031 -3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.342 -3.418 -6.428 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.346 -3.572 -3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.516 -5.170 -7.687 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.514 -5.325 -4.658 1.00 0.00 H new ATOM 0 HH TYR A 14 10.548 -6.603 -6.465 1.00 0.00 H new ATOM 248 N GLU A 15 5.444 -2.197 -1.242 1.00 0.00 N ATOM 249 CA GLU A 15 5.402 -2.519 0.178 1.00 0.00 C ATOM 250 C GLU A 15 4.122 -3.280 0.476 1.00 0.00 C ATOM 251 O GLU A 15 4.156 -4.343 1.093 1.00 0.00 O ATOM 252 CB GLU A 15 5.482 -1.251 1.025 1.00 0.00 C ATOM 253 CG GLU A 15 6.841 -0.571 0.978 1.00 0.00 C ATOM 254 CD GLU A 15 7.343 -0.172 2.353 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.069 -0.911 3.321 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.009 0.879 2.458 1.00 0.00 O ATOM 0 H GLU A 15 5.317 -1.208 -1.457 1.00 0.00 H new ATOM 0 HA GLU A 15 6.261 -3.140 0.431 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.722 -0.548 0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.245 -1.500 2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.563 -1.242 0.513 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.778 0.316 0.347 1.00 0.00 H new ATOM 263 N VAL A 16 2.997 -2.756 -0.017 1.00 0.00 N ATOM 264 CA VAL A 16 1.704 -3.417 0.142 1.00 0.00 C ATOM 265 C VAL A 16 1.883 -4.891 -0.138 1.00 0.00 C ATOM 266 O VAL A 16 1.417 -5.759 0.599 1.00 0.00 O ATOM 267 CB VAL A 16 0.685 -2.868 -0.864 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.627 -3.621 -0.767 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.481 -1.377 -0.658 1.00 0.00 C ATOM 0 H VAL A 16 2.958 -1.875 -0.530 1.00 0.00 H new ATOM 0 HA VAL A 16 1.342 -3.241 1.155 1.00 0.00 H new ATOM 0 HB VAL A 16 1.079 -3.017 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.334 -3.214 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.457 -4.676 -0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.034 -3.515 0.238 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.245 -1.006 -1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.113 -1.196 0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.429 -0.857 -0.797 1.00 0.00 H new ATOM 279 N LEU A 17 2.599 -5.131 -1.219 1.00 0.00 N ATOM 280 CA LEU A 17 2.926 -6.459 -1.671 1.00 0.00 C ATOM 281 C LEU A 17 4.045 -7.030 -0.796 1.00 0.00 C ATOM 282 O LEU A 17 4.051 -8.209 -0.442 1.00 0.00 O ATOM 283 CB LEU A 17 3.368 -6.372 -3.121 1.00 0.00 C ATOM 284 CG LEU A 17 2.307 -5.840 -4.079 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.813 -5.920 -5.504 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.009 -6.617 -3.932 1.00 0.00 C ATOM 0 H LEU A 17 2.974 -4.392 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 17 2.061 -7.118 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.247 -5.730 -3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.674 -7.364 -3.454 1.00 0.00 H new ATOM 0 HG LEU A 17 2.106 -4.797 -3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.050 -5.539 -6.183 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.719 -5.322 -5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.035 -6.958 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.267 -6.220 -4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.187 -7.669 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.640 -6.520 -2.911 1.00 0.00 H new ATOM 298 N ASN A 18 4.979 -6.144 -0.449 1.00 0.00 N ATOM 299 CA ASN A 18 6.130 -6.455 0.397 1.00 0.00 C ATOM 300 C ASN A 18 6.792 -7.783 0.036 1.00 0.00 C ATOM 301 O ASN A 18 7.753 -7.815 -0.735 1.00 0.00 O ATOM 302 CB ASN A 18 5.726 -6.439 1.879 1.00 0.00 C ATOM 303 CG ASN A 18 6.416 -5.331 2.653 1.00 0.00 C ATOM 304 OD1 ASN A 18 5.632 -4.398 3.178 1.00 0.00 O flip ATOM 305 ND2 ASN A 18 7.640 -5.314 2.776 1.00 0.00 N flip ATOM 0 H ASN A 18 4.956 -5.171 -0.755 1.00 0.00 H new ATOM 0 HA ASN A 18 6.872 -5.677 0.217 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.646 -6.315 1.957 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.970 -7.401 2.330 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.205 -6.052 2.356 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.090 -4.562 3.298 1.00 0.00 H new ATOM 312 N MET A 19 6.301 -8.865 0.617 1.00 0.00 N ATOM 313 CA MET A 19 6.880 -10.186 0.376 1.00 0.00 C ATOM 314 C MET A 19 5.837 -11.199 -0.088 1.00 0.00 C ATOM 315 O MET A 19 4.642 -10.904 -0.128 1.00 0.00 O ATOM 316 CB MET A 19 7.557 -10.689 1.654 1.00 0.00 C ATOM 317 CG MET A 19 9.065 -10.502 1.659 1.00 0.00 C ATOM 318 SD MET A 19 9.702 -10.039 3.281 1.00 0.00 S ATOM 319 CE MET A 19 11.411 -10.555 3.134 1.00 0.00 C ATOM 0 H MET A 19 5.507 -8.860 1.257 1.00 0.00 H new ATOM 0 HA MET A 19 7.613 -10.084 -0.424 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.132 -10.166 2.510 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.330 -11.747 1.783 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.543 -11.427 1.336 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.334 -9.734 0.934 1.00 0.00 H new ATOM 0 HE1 MET A 19 11.939 -10.334 4.062 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.452 -11.627 2.940 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.884 -10.019 2.311 1.00 0.00 H new ATOM 329 N PRO A 20 6.285 -12.421 -0.438 1.00 0.00 N ATOM 330 CA PRO A 20 5.398 -13.496 -0.892 1.00 0.00 C ATOM 331 C PRO A 20 4.438 -13.947 0.202 1.00 0.00 C ATOM 332 O PRO A 20 3.324 -14.390 -0.082 1.00 0.00 O ATOM 333 CB PRO A 20 6.355 -14.633 -1.263 1.00 0.00 C ATOM 334 CG PRO A 20 7.698 -13.995 -1.370 1.00 0.00 C ATOM 335 CD PRO A 20 7.691 -12.850 -0.411 1.00 0.00 C ATOM 0 HA PRO A 20 4.766 -13.175 -1.720 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.350 -15.415 -0.504 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.065 -15.100 -2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.487 -14.705 -1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.886 -13.650 -2.387 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.003 -13.155 0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.365 -12.053 -0.726 1.00 0.00 H new ATOM 343 N ASN A 21 4.872 -13.825 1.459 1.00 0.00 N ATOM 344 CA ASN A 21 4.043 -14.216 2.600 1.00 0.00 C ATOM 345 C ASN A 21 2.627 -13.676 2.437 1.00 0.00 C ATOM 346 O ASN A 21 1.656 -14.296 2.871 1.00 0.00 O ATOM 347 CB ASN A 21 4.654 -13.700 3.905 1.00 0.00 C ATOM 348 CG ASN A 21 6.133 -14.012 4.015 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.969 -13.109 4.040 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.464 -15.296 4.083 1.00 0.00 N ATOM 0 H ASN A 21 5.790 -13.460 1.711 1.00 0.00 H new ATOM 0 HA ASN A 21 4.001 -15.305 2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.507 -12.622 3.970 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.128 -14.145 4.750 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.444 -15.567 4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.738 -16.012 4.059 1.00 0.00 H new ATOM 357 N LEU A 22 2.525 -12.521 1.787 1.00 0.00 N ATOM 358 CA LEU A 22 1.239 -11.892 1.533 1.00 0.00 C ATOM 359 C LEU A 22 1.105 -11.563 0.054 1.00 0.00 C ATOM 360 O LEU A 22 2.101 -11.520 -0.664 1.00 0.00 O ATOM 361 CB LEU A 22 1.076 -10.630 2.385 1.00 0.00 C ATOM 362 CG LEU A 22 0.503 -9.399 1.680 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.038 -8.424 2.707 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.560 -8.734 0.811 1.00 0.00 C ATOM 0 H LEU A 22 3.325 -12.001 1.426 1.00 0.00 H new ATOM 0 HA LEU A 22 0.448 -12.589 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.431 -10.870 3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.051 -10.366 2.793 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.313 -9.715 1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.445 -7.549 2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.825 -8.906 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.766 -8.115 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.130 -7.861 0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.400 -8.424 1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.908 -9.440 0.057 1.00 0.00 H new ATOM 376 N ASN A 23 -0.131 -11.326 -0.378 1.00 0.00 N ATOM 377 CA ASN A 23 -0.436 -10.988 -1.775 1.00 0.00 C ATOM 378 C ASN A 23 -1.799 -11.555 -2.162 1.00 0.00 C ATOM 379 O ASN A 23 -1.951 -12.217 -3.189 1.00 0.00 O ATOM 380 CB ASN A 23 0.647 -11.508 -2.744 1.00 0.00 C ATOM 381 CG ASN A 23 0.299 -11.279 -4.204 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.361 -10.155 -4.701 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.061 -12.351 -4.903 1.00 0.00 N ATOM 0 H ASN A 23 -0.952 -11.362 0.226 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.455 -9.901 -1.855 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.593 -11.015 -2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.796 -12.575 -2.575 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.299 -12.260 -5.891 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.099 -13.265 -4.452 1.00 0.00 H new ATOM 390 N GLU A 24 -2.790 -11.283 -1.327 1.00 0.00 N ATOM 391 CA GLU A 24 -4.149 -11.754 -1.571 1.00 0.00 C ATOM 392 C GLU A 24 -5.189 -10.645 -1.363 1.00 0.00 C ATOM 393 O GLU A 24 -5.506 -9.903 -2.293 1.00 0.00 O ATOM 394 CB GLU A 24 -4.454 -12.962 -0.677 1.00 0.00 C ATOM 395 CG GLU A 24 -5.917 -13.356 -0.654 1.00 0.00 C ATOM 396 CD GLU A 24 -6.116 -14.852 -0.503 1.00 0.00 C ATOM 397 OE1 GLU A 24 -6.033 -15.567 -1.523 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.357 -15.309 0.635 1.00 0.00 O ATOM 0 H GLU A 24 -2.680 -10.738 -0.472 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.214 -12.058 -2.616 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.864 -13.813 -1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.132 -12.739 0.340 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.415 -12.842 0.168 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.394 -13.021 -1.575 1.00 0.00 H new ATOM 405 N ASP A 25 -5.734 -10.552 -0.155 1.00 0.00 N ATOM 406 CA ASP A 25 -6.755 -9.557 0.162 1.00 0.00 C ATOM 407 C ASP A 25 -6.152 -8.257 0.682 1.00 0.00 C ATOM 408 O ASP A 25 -6.573 -7.166 0.303 1.00 0.00 O ATOM 409 CB ASP A 25 -7.713 -10.128 1.204 1.00 0.00 C ATOM 410 CG ASP A 25 -8.974 -9.300 1.348 1.00 0.00 C ATOM 411 OD1 ASP A 25 -8.870 -8.120 1.743 1.00 0.00 O ATOM 412 OD2 ASP A 25 -10.061 -9.830 1.068 1.00 0.00 O ATOM 0 H ASP A 25 -5.484 -11.158 0.627 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.289 -9.325 -0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.981 -11.147 0.926 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.206 -10.183 2.167 1.00 0.00 H new ATOM 417 N GLN A 26 -5.188 -8.395 1.583 1.00 0.00 N ATOM 418 CA GLN A 26 -4.527 -7.253 2.211 1.00 0.00 C ATOM 419 C GLN A 26 -4.244 -6.123 1.238 1.00 0.00 C ATOM 420 O GLN A 26 -4.414 -4.948 1.564 1.00 0.00 O ATOM 421 CB GLN A 26 -3.211 -7.695 2.839 1.00 0.00 C ATOM 422 CG GLN A 26 -3.322 -8.061 4.312 1.00 0.00 C ATOM 423 CD GLN A 26 -4.049 -7.014 5.137 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.963 -5.753 4.723 1.00 0.00 O flip ATOM 425 NE2 GLN A 26 -4.686 -7.336 6.141 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.841 -9.300 1.900 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.215 -6.877 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.828 -8.555 2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.480 -6.894 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.844 -9.013 4.404 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.322 -8.205 4.720 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.728 -8.314 6.426 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.171 -6.624 6.687 1.00 0.00 H new ATOM 434 N ARG A 27 -3.790 -6.482 0.060 1.00 0.00 N ATOM 435 CA ARG A 27 -3.454 -5.493 -0.949 1.00 0.00 C ATOM 436 C ARG A 27 -4.686 -5.055 -1.714 1.00 0.00 C ATOM 437 O ARG A 27 -4.721 -3.962 -2.269 1.00 0.00 O ATOM 438 CB ARG A 27 -2.389 -6.029 -1.894 1.00 0.00 C ATOM 439 CG ARG A 27 -1.233 -6.698 -1.160 1.00 0.00 C ATOM 440 CD ARG A 27 -1.610 -8.090 -0.680 1.00 0.00 C ATOM 441 NE ARG A 27 -2.557 -8.738 -1.598 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.353 -8.883 -2.913 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.188 -8.562 -3.450 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.309 -9.383 -3.683 1.00 0.00 N ATOM 0 H ARG A 27 -3.643 -7.450 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.049 -4.618 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.843 -6.746 -2.577 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.003 -5.210 -2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.369 -6.761 -1.821 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.938 -6.085 -0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.712 -8.701 -0.591 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.052 -8.026 0.314 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.427 -9.101 -1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.437 -8.201 -2.861 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.040 -8.675 -4.453 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.202 -9.658 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.152 -9.493 -4.685 1.00 0.00 H new ATOM 458 N ASN A 28 -5.715 -5.888 -1.726 1.00 0.00 N ATOM 459 CA ASN A 28 -6.943 -5.521 -2.409 1.00 0.00 C ATOM 460 C ASN A 28 -7.420 -4.166 -1.887 1.00 0.00 C ATOM 461 O ASN A 28 -7.780 -3.273 -2.659 1.00 0.00 O ATOM 462 CB ASN A 28 -8.015 -6.584 -2.188 1.00 0.00 C ATOM 463 CG ASN A 28 -8.895 -6.772 -3.403 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.735 -7.730 -4.161 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.842 -5.860 -3.602 1.00 0.00 N ATOM 0 H ASN A 28 -5.725 -6.805 -1.280 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.754 -5.451 -3.480 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.538 -7.531 -1.937 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.632 -6.303 -1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.467 -5.940 -4.404 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.944 -5.080 -2.952 1.00 0.00 H new ATOM 472 N ALA A 29 -7.386 -4.014 -0.566 1.00 0.00 N ATOM 473 CA ALA A 29 -7.790 -2.768 0.072 1.00 0.00 C ATOM 474 C ALA A 29 -6.612 -1.807 0.183 1.00 0.00 C ATOM 475 O ALA A 29 -6.789 -0.589 0.170 1.00 0.00 O ATOM 476 CB ALA A 29 -8.380 -3.045 1.447 1.00 0.00 C ATOM 0 H ALA A 29 -7.082 -4.740 0.083 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.553 -2.299 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.677 -2.105 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.252 -3.691 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.634 -3.538 2.070 1.00 0.00 H new ATOM 482 N PHE A 30 -5.406 -2.361 0.288 1.00 0.00 N ATOM 483 CA PHE A 30 -4.200 -1.548 0.397 1.00 0.00 C ATOM 484 C PHE A 30 -3.844 -0.929 -0.945 1.00 0.00 C ATOM 485 O PHE A 30 -3.558 0.266 -1.026 1.00 0.00 O ATOM 486 CB PHE A 30 -3.041 -2.377 0.956 1.00 0.00 C ATOM 487 CG PHE A 30 -3.032 -2.432 2.448 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.196 -2.657 3.169 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.854 -2.234 3.131 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.172 -2.680 4.548 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.822 -2.258 4.499 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.981 -2.480 5.217 1.00 0.00 C ATOM 0 H PHE A 30 -5.240 -3.367 0.300 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.394 -0.733 1.095 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.102 -3.391 0.561 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.098 -1.955 0.607 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.128 -2.815 2.647 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.942 -2.057 2.580 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.082 -2.854 5.103 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.888 -2.103 5.019 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.956 -2.497 6.297 1.00 0.00 H new ATOM 502 N ILE A 31 -3.905 -1.718 -2.011 1.00 0.00 N ATOM 503 CA ILE A 31 -3.633 -1.200 -3.332 1.00 0.00 C ATOM 504 C ILE A 31 -4.581 -0.034 -3.594 1.00 0.00 C ATOM 505 O ILE A 31 -4.213 0.957 -4.220 1.00 0.00 O ATOM 506 CB ILE A 31 -3.822 -2.286 -4.414 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.852 -3.453 -4.184 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.613 -1.686 -5.790 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.349 -4.766 -4.749 1.00 0.00 C ATOM 0 H ILE A 31 -4.139 -2.710 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.595 -0.869 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.839 -2.672 -4.348 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.890 -3.212 -4.637 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.680 -3.568 -3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.748 -2.458 -6.548 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.337 -0.887 -5.953 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.604 -1.281 -5.861 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.616 -5.548 -4.552 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.296 -5.030 -4.278 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.494 -4.668 -5.825 1.00 0.00 H new ATOM 521 N GLN A 32 -5.805 -0.158 -3.069 1.00 0.00 N ATOM 522 CA GLN A 32 -6.808 0.893 -3.204 1.00 0.00 C ATOM 523 C GLN A 32 -6.474 2.051 -2.266 1.00 0.00 C ATOM 524 O GLN A 32 -6.367 3.199 -2.696 1.00 0.00 O ATOM 525 CB GLN A 32 -8.202 0.345 -2.889 1.00 0.00 C ATOM 526 CG GLN A 32 -9.314 1.362 -3.091 1.00 0.00 C ATOM 527 CD GLN A 32 -10.368 1.295 -2.004 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.126 1.688 -0.863 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.547 0.797 -2.353 1.00 0.00 N ATOM 0 H GLN A 32 -6.120 -0.976 -2.548 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.803 1.254 -4.233 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.394 -0.522 -3.521 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.222 -0.003 -1.856 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.885 2.364 -3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.785 1.193 -4.060 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.705 0.483 -3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.296 0.728 -1.664 1.00 0.00 H new ATOM 538 N SER A 33 -6.282 1.735 -0.982 1.00 0.00 N ATOM 539 CA SER A 33 -5.926 2.745 0.018 1.00 0.00 C ATOM 540 C SER A 33 -4.761 3.585 -0.481 1.00 0.00 C ATOM 541 O SER A 33 -4.633 4.766 -0.158 1.00 0.00 O ATOM 542 CB SER A 33 -5.541 2.077 1.337 1.00 0.00 C ATOM 543 OG SER A 33 -6.674 1.887 2.165 1.00 0.00 O ATOM 0 H SER A 33 -6.367 0.789 -0.611 1.00 0.00 H new ATOM 0 HA SER A 33 -6.792 3.386 0.183 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.069 1.115 1.136 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.806 2.691 1.857 1.00 0.00 H new ATOM 0 HG SER A 33 -6.399 1.456 3.001 1.00 0.00 H new ATOM 656 N SER A 41 -0.625 6.479 1.830 1.00 0.00 N ATOM 657 CA SER A 41 0.085 5.381 1.195 1.00 0.00 C ATOM 658 C SER A 41 1.144 4.822 2.130 1.00 0.00 C ATOM 659 O SER A 41 1.516 3.654 2.042 1.00 0.00 O ATOM 660 CB SER A 41 0.706 5.819 -0.129 1.00 0.00 C ATOM 661 OG SER A 41 -0.261 5.803 -1.163 1.00 0.00 O ATOM 0 HA SER A 41 -0.635 4.592 0.979 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.121 6.822 -0.028 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.532 5.156 -0.386 1.00 0.00 H new ATOM 0 HG SER A 41 -0.241 6.657 -1.643 1.00 0.00 H new ATOM 667 N ALA A 42 1.600 5.654 3.052 1.00 0.00 N ATOM 668 CA ALA A 42 2.579 5.227 4.029 1.00 0.00 C ATOM 669 C ALA A 42 1.913 4.291 5.034 1.00 0.00 C ATOM 670 O ALA A 42 2.572 3.481 5.686 1.00 0.00 O ATOM 671 CB ALA A 42 3.201 6.424 4.732 1.00 0.00 C ATOM 0 H ALA A 42 1.306 6.627 3.142 1.00 0.00 H new ATOM 0 HA ALA A 42 3.382 4.693 3.521 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.933 6.078 5.461 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.694 7.062 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.422 6.992 5.241 1.00 0.00 H new ATOM 677 N ASN A 43 0.589 4.410 5.140 1.00 0.00 N ATOM 678 CA ASN A 43 -0.196 3.586 6.045 1.00 0.00 C ATOM 679 C ASN A 43 -0.300 2.180 5.489 1.00 0.00 C ATOM 680 O ASN A 43 -0.078 1.193 6.190 1.00 0.00 O ATOM 681 CB ASN A 43 -1.597 4.178 6.179 1.00 0.00 C ATOM 682 CG ASN A 43 -1.699 5.183 7.309 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.748 5.386 8.064 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.856 5.821 7.432 1.00 0.00 N ATOM 0 H ASN A 43 0.038 5.078 4.602 1.00 0.00 H new ATOM 0 HA ASN A 43 0.287 3.557 7.021 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.875 4.661 5.242 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.313 3.373 6.347 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.982 6.510 8.174 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.619 5.623 6.785 1.00 0.00 H new ATOM 691 N VAL A 44 -0.628 2.112 4.210 1.00 0.00 N ATOM 692 CA VAL A 44 -0.755 0.847 3.514 1.00 0.00 C ATOM 693 C VAL A 44 0.555 0.073 3.562 1.00 0.00 C ATOM 694 O VAL A 44 0.575 -1.113 3.880 1.00 0.00 O ATOM 695 CB VAL A 44 -1.183 1.031 2.041 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.680 0.846 1.901 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.780 2.379 1.469 1.00 0.00 C ATOM 0 H VAL A 44 -0.813 2.929 3.629 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.535 0.285 4.027 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.656 0.267 1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.967 0.979 0.858 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.955 -0.157 2.228 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.197 1.583 2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.109 2.447 0.432 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.246 3.175 2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.304 2.484 1.514 1.00 0.00 H new ATOM 707 N LEU A 45 1.651 0.755 3.255 1.00 0.00 N ATOM 708 CA LEU A 45 2.968 0.135 3.273 1.00 0.00 C ATOM 709 C LEU A 45 3.390 -0.159 4.705 1.00 0.00 C ATOM 710 O LEU A 45 3.960 -1.212 4.989 1.00 0.00 O ATOM 711 CB LEU A 45 4.007 1.022 2.578 1.00 0.00 C ATOM 712 CG LEU A 45 4.235 2.404 3.196 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.110 2.298 4.438 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.870 3.339 2.175 1.00 0.00 C ATOM 0 H LEU A 45 1.653 1.740 2.990 1.00 0.00 H new ATOM 0 HA LEU A 45 2.910 -0.804 2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.959 0.491 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.704 1.156 1.540 1.00 0.00 H new ATOM 0 HG LEU A 45 3.270 2.815 3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.261 3.290 4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.622 1.659 5.174 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.075 1.869 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.027 4.318 2.627 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.828 2.930 1.853 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.210 3.439 1.313 1.00 0.00 H new ATOM 725 N ALA A 46 3.087 0.769 5.608 1.00 0.00 N ATOM 726 CA ALA A 46 3.421 0.591 7.016 1.00 0.00 C ATOM 727 C ALA A 46 2.860 -0.734 7.505 1.00 0.00 C ATOM 728 O ALA A 46 3.580 -1.571 8.061 1.00 0.00 O ATOM 729 CB ALA A 46 2.872 1.745 7.843 1.00 0.00 C ATOM 0 H ALA A 46 2.614 1.646 5.391 1.00 0.00 H new ATOM 0 HA ALA A 46 4.505 0.582 7.130 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.130 1.596 8.891 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.304 2.682 7.492 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.788 1.784 7.738 1.00 0.00 H new ATOM 735 N GLU A 47 1.574 -0.940 7.258 1.00 0.00 N ATOM 736 CA GLU A 47 0.941 -2.175 7.640 1.00 0.00 C ATOM 737 C GLU A 47 1.371 -3.270 6.681 1.00 0.00 C ATOM 738 O GLU A 47 1.517 -4.422 7.075 1.00 0.00 O ATOM 739 CB GLU A 47 -0.580 -2.028 7.653 1.00 0.00 C ATOM 740 CG GLU A 47 -1.095 -1.132 8.767 1.00 0.00 C ATOM 741 CD GLU A 47 -1.652 -1.921 9.938 1.00 0.00 C ATOM 742 OE1 GLU A 47 -2.589 -2.717 9.725 1.00 0.00 O ATOM 743 OE2 GLU A 47 -1.149 -1.740 11.067 1.00 0.00 O ATOM 0 H GLU A 47 0.960 -0.268 6.798 1.00 0.00 H new ATOM 0 HA GLU A 47 1.251 -2.440 8.651 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.906 -1.625 6.694 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.031 -3.015 7.754 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.286 -0.491 9.117 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.872 -0.477 8.372 1.00 0.00 H new ATOM 750 N ALA A 48 1.606 -2.902 5.412 1.00 0.00 N ATOM 751 CA ALA A 48 2.049 -3.879 4.414 1.00 0.00 C ATOM 752 C ALA A 48 3.151 -4.760 4.978 1.00 0.00 C ATOM 753 O ALA A 48 3.284 -5.930 4.616 1.00 0.00 O ATOM 754 CB ALA A 48 2.531 -3.176 3.165 1.00 0.00 C ATOM 0 H ALA A 48 1.498 -1.951 5.060 1.00 0.00 H new ATOM 0 HA ALA A 48 1.200 -4.511 4.155 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.857 -3.916 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.719 -2.583 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.366 -2.521 3.415 1.00 0.00 H new ATOM 760 N GLN A 49 3.928 -4.180 5.876 1.00 0.00 N ATOM 761 CA GLN A 49 5.021 -4.878 6.520 1.00 0.00 C ATOM 762 C GLN A 49 4.506 -5.771 7.645 1.00 0.00 C ATOM 763 O GLN A 49 5.034 -6.857 7.881 1.00 0.00 O ATOM 764 CB GLN A 49 5.994 -3.852 7.079 1.00 0.00 C ATOM 765 CG GLN A 49 7.163 -3.553 6.157 1.00 0.00 C ATOM 766 CD GLN A 49 8.342 -2.938 6.885 1.00 0.00 C ATOM 767 OE1 GLN A 49 9.127 -3.642 7.520 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.470 -1.620 6.797 1.00 0.00 N ATOM 0 H GLN A 49 3.817 -3.212 6.178 1.00 0.00 H new ATOM 0 HA GLN A 49 5.522 -5.512 5.788 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.456 -2.926 7.280 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.378 -4.211 8.034 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.482 -4.475 5.672 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.834 -2.875 5.369 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.795 -1.077 6.259 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.244 -1.150 7.267 1.00 0.00 H new ATOM 777 N LYS A 50 3.472 -5.303 8.338 1.00 0.00 N ATOM 778 CA LYS A 50 2.891 -6.061 9.443 1.00 0.00 C ATOM 779 C LYS A 50 1.957 -7.153 8.932 1.00 0.00 C ATOM 780 O LYS A 50 1.937 -8.258 9.463 1.00 0.00 O ATOM 781 CB LYS A 50 2.128 -5.130 10.393 1.00 0.00 C ATOM 782 CG LYS A 50 1.101 -5.847 11.262 1.00 0.00 C ATOM 783 CD LYS A 50 0.400 -4.885 12.208 1.00 0.00 C ATOM 784 CE LYS A 50 -0.704 -5.578 12.991 1.00 0.00 C ATOM 785 NZ LYS A 50 -0.259 -5.964 14.359 1.00 0.00 N ATOM 0 H LYS A 50 3.020 -4.407 8.156 1.00 0.00 H new ATOM 0 HA LYS A 50 3.710 -6.533 9.986 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.843 -4.619 11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.622 -4.363 9.807 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.363 -6.336 10.626 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.594 -6.630 11.838 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.127 -4.460 12.900 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.021 -4.056 11.639 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.567 -4.916 13.064 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.028 -6.467 12.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.041 -6.433 14.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.549 -6.616 14.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.026 -5.113 14.884 1.00 0.00 H new ATOM 799 N LEU A 51 1.177 -6.827 7.909 1.00 0.00 N ATOM 800 CA LEU A 51 0.230 -7.781 7.342 1.00 0.00 C ATOM 801 C LEU A 51 0.967 -8.965 6.740 1.00 0.00 C ATOM 802 O LEU A 51 0.627 -10.119 6.988 1.00 0.00 O ATOM 803 CB LEU A 51 -0.659 -7.140 6.263 1.00 0.00 C ATOM 804 CG LEU A 51 -0.910 -5.637 6.393 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.874 -4.967 5.031 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.234 -5.370 7.088 1.00 0.00 C ATOM 0 H LEU A 51 1.180 -5.913 7.456 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.410 -8.116 8.158 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.204 -7.328 5.290 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.623 -7.649 6.268 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.114 -5.211 7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.055 -3.898 5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.104 -5.122 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.645 -5.399 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.392 -4.295 7.170 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.045 -5.813 6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.217 -5.811 8.085 1.00 0.00 H new ATOM 818 N ASN A 52 1.985 -8.670 5.946 1.00 0.00 N ATOM 819 CA ASN A 52 2.775 -9.719 5.313 1.00 0.00 C ATOM 820 C ASN A 52 3.304 -10.680 6.359 1.00 0.00 C ATOM 821 O ASN A 52 3.361 -11.891 6.142 1.00 0.00 O ATOM 822 CB ASN A 52 3.947 -9.120 4.546 1.00 0.00 C ATOM 823 CG ASN A 52 4.773 -10.176 3.841 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.494 -10.394 2.565 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.658 -10.788 4.439 1.00 0.00 N flip ATOM 0 H ASN A 52 2.283 -7.720 5.725 1.00 0.00 H new ATOM 0 HA ASN A 52 2.129 -10.255 4.618 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.572 -8.406 3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.583 -8.564 5.235 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.840 -10.589 5.423 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.209 -11.494 3.951 1.00 0.00 H new ATOM 832 N ASP A 53 3.691 -10.126 7.495 1.00 0.00 N ATOM 833 CA ASP A 53 4.220 -10.921 8.583 1.00 0.00 C ATOM 834 C ASP A 53 3.094 -11.431 9.477 1.00 0.00 C ATOM 835 O ASP A 53 3.237 -12.454 10.147 1.00 0.00 O ATOM 836 CB ASP A 53 5.223 -10.116 9.409 1.00 0.00 C ATOM 837 CG ASP A 53 6.146 -9.275 8.548 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.292 -9.591 7.349 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.722 -8.299 9.073 1.00 0.00 O ATOM 0 H ASP A 53 3.647 -9.125 7.686 1.00 0.00 H new ATOM 0 HA ASP A 53 4.737 -11.778 8.150 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.683 -9.466 10.098 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.819 -10.798 10.015 1.00 0.00 H new ATOM 844 N VAL A 54 1.975 -10.708 9.487 1.00 0.00 N ATOM 845 CA VAL A 54 0.829 -11.083 10.304 1.00 0.00 C ATOM 846 C VAL A 54 0.425 -12.535 10.045 1.00 0.00 C ATOM 847 O VAL A 54 -0.177 -13.187 10.897 1.00 0.00 O ATOM 848 CB VAL A 54 -0.383 -10.142 10.062 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.193 -10.558 8.840 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.276 -10.118 11.285 1.00 0.00 C ATOM 0 H VAL A 54 1.841 -9.859 8.937 1.00 0.00 H new ATOM 0 HA VAL A 54 1.132 -10.982 11.346 1.00 0.00 H new ATOM 0 HB VAL A 54 0.012 -9.143 9.875 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.030 -9.873 8.708 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.557 -10.529 7.955 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.571 -11.570 8.982 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.122 -9.455 11.105 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.640 -11.125 11.489 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.709 -9.757 12.143 1.00 0.00 H new