USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 365 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 Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -3.79! C(o=-3.8!,f=-5.3!) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.161 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0056 (180deg=-0.128) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -21:sc= 1.06 USER MOD Single : A 29 GLN :FLIP amide:sc= -2.97! C(o=-4.5!,f=-3!) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.147 (180deg=-0.527) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0149 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 161:sc= -0.104 (180deg=-0.456) USER MOD Single : A 43 MET CE :methyl 168:sc= -0.0631 (180deg=-0.25) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 130:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0277 X(o=-0.028,f=-0.0061) USER MOD Single : A 52 LYS NZ :NH3+ -157:sc= -0.37 (180deg=-1.13) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.524 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.154 -10.413 -0.025 1.00 0.00 N ATOM 180 CA SER A 15 -8.353 -10.348 0.801 1.00 0.00 C ATOM 181 C SER A 15 -8.207 -9.286 1.887 1.00 0.00 C ATOM 182 O SER A 15 -7.099 -8.972 2.318 1.00 0.00 O ATOM 183 CB SER A 15 -8.633 -11.710 1.439 1.00 0.00 C ATOM 184 OG SER A 15 -9.988 -11.815 1.842 1.00 0.00 O ATOM 0 HA SER A 15 -9.192 -10.076 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.399 -12.503 0.729 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.982 -11.852 2.301 1.00 0.00 H new ATOM 0 HG SER A 15 -10.142 -12.695 2.245 1.00 0.00 H new ATOM 190 N ASN A 16 -9.336 -8.737 2.325 1.00 0.00 N ATOM 191 CA ASN A 16 -9.335 -7.710 3.360 1.00 0.00 C ATOM 192 C ASN A 16 -8.341 -8.052 4.466 1.00 0.00 C ATOM 193 O ASN A 16 -7.348 -7.351 4.661 1.00 0.00 O ATOM 194 CB ASN A 16 -10.737 -7.550 3.951 1.00 0.00 C ATOM 195 CG ASN A 16 -11.003 -6.139 4.437 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.726 -5.376 3.796 1.00 0.00 O ATOM 197 ND2 ASN A 16 -10.417 -5.785 5.575 1.00 0.00 N ATOM 0 H ASN A 16 -10.263 -8.986 1.979 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.032 -6.769 2.902 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.478 -7.818 3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.860 -8.246 4.781 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.558 -4.848 5.951 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.826 -6.451 6.073 1.00 0.00 H new ATOM 204 N ASP A 17 -8.615 -9.135 5.185 1.00 0.00 N ATOM 205 CA ASP A 17 -7.745 -9.573 6.270 1.00 0.00 C ATOM 206 C ASP A 17 -6.329 -9.827 5.762 1.00 0.00 C ATOM 207 O ASP A 17 -5.357 -9.340 6.338 1.00 0.00 O ATOM 208 CB ASP A 17 -8.302 -10.840 6.921 1.00 0.00 C ATOM 209 CG ASP A 17 -9.818 -10.848 6.967 1.00 0.00 C ATOM 210 OD1 ASP A 17 -10.439 -11.297 5.982 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.382 -10.403 7.989 1.00 0.00 O ATOM 0 H ASP A 17 -9.433 -9.726 5.036 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.708 -8.779 7.015 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.953 -11.712 6.368 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.910 -10.927 7.934 1.00 0.00 H new ATOM 216 N GLN A 18 -6.223 -10.594 4.682 1.00 0.00 N ATOM 217 CA GLN A 18 -4.925 -10.915 4.098 1.00 0.00 C ATOM 218 C GLN A 18 -4.041 -9.674 4.022 1.00 0.00 C ATOM 219 O GLN A 18 -2.919 -9.667 4.528 1.00 0.00 O ATOM 220 CB GLN A 18 -5.105 -11.514 2.702 1.00 0.00 C ATOM 221 CG GLN A 18 -5.491 -12.984 2.717 1.00 0.00 C ATOM 222 CD GLN A 18 -5.705 -13.545 1.325 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.800 -12.799 0.350 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.783 -14.867 1.224 1.00 0.00 N ATOM 0 H GLN A 18 -7.019 -11.005 4.194 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.436 -11.648 4.740 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.872 -10.951 2.170 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.177 -11.396 2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.710 -13.556 3.219 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.403 -13.110 3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.699 -15.448 2.058 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.927 -15.301 0.312 1.00 0.00 H new ATOM 233 N THR A 19 -4.554 -8.626 3.386 1.00 0.00 N ATOM 234 CA THR A 19 -3.811 -7.380 3.242 1.00 0.00 C ATOM 235 C THR A 19 -3.385 -6.835 4.600 1.00 0.00 C ATOM 236 O THR A 19 -2.212 -6.529 4.815 1.00 0.00 O ATOM 237 CB THR A 19 -4.644 -6.311 2.510 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.096 -6.820 1.250 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.826 -5.047 2.287 1.00 0.00 C ATOM 0 H THR A 19 -5.482 -8.615 2.962 1.00 0.00 H new ATOM 0 HA THR A 19 -2.924 -7.607 2.650 1.00 0.00 H new ATOM 0 HB THR A 19 -5.504 -6.064 3.132 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.821 -7.463 1.398 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.435 -4.306 1.769 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.507 -4.646 3.249 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.949 -5.283 1.684 1.00 0.00 H new ATOM 247 N ILE A 20 -4.344 -6.715 5.512 1.00 0.00 N ATOM 248 CA ILE A 20 -4.066 -6.207 6.850 1.00 0.00 C ATOM 249 C ILE A 20 -2.807 -6.844 7.429 1.00 0.00 C ATOM 250 O ILE A 20 -1.860 -6.149 7.794 1.00 0.00 O ATOM 251 CB ILE A 20 -5.245 -6.466 7.806 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.492 -5.720 7.326 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.881 -6.043 9.221 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.753 -6.116 8.061 1.00 0.00 C ATOM 0 H ILE A 20 -5.320 -6.963 5.349 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.915 -5.132 6.755 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.462 -7.534 7.811 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.333 -4.648 7.445 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.629 -5.905 6.261 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.724 -6.232 9.886 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.016 -6.614 9.560 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.641 -4.980 9.233 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.596 -5.548 7.669 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.937 -7.181 7.921 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.636 -5.905 9.124 1.00 0.00 H new ATOM 266 N GLU A 21 -2.805 -8.172 7.508 1.00 0.00 N ATOM 267 CA GLU A 21 -1.662 -8.902 8.042 1.00 0.00 C ATOM 268 C GLU A 21 -0.414 -8.651 7.200 1.00 0.00 C ATOM 269 O GLU A 21 0.655 -8.344 7.730 1.00 0.00 O ATOM 270 CB GLU A 21 -1.964 -10.401 8.091 1.00 0.00 C ATOM 271 CG GLU A 21 -2.799 -10.815 9.292 1.00 0.00 C ATOM 272 CD GLU A 21 -2.511 -12.235 9.741 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.326 -12.557 9.969 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.471 -13.023 9.864 1.00 0.00 O ATOM 0 H GLU A 21 -3.581 -8.762 7.209 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.475 -8.543 9.054 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.488 -10.688 7.179 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.024 -10.952 8.105 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.605 -10.130 10.118 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.856 -10.724 9.044 1.00 0.00 H new ATOM 281 N LEU A 22 -0.558 -8.784 5.886 1.00 0.00 N ATOM 282 CA LEU A 22 0.557 -8.572 4.970 1.00 0.00 C ATOM 283 C LEU A 22 1.303 -7.285 5.307 1.00 0.00 C ATOM 284 O LEU A 22 2.523 -7.208 5.164 1.00 0.00 O ATOM 285 CB LEU A 22 0.053 -8.519 3.526 1.00 0.00 C ATOM 286 CG LEU A 22 -0.356 -9.857 2.909 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.106 -9.636 1.604 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.866 -10.735 2.681 1.00 0.00 C ATOM 0 H LEU A 22 -1.435 -9.037 5.431 1.00 0.00 H new ATOM 0 HA LEU A 22 1.247 -9.409 5.078 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.803 -7.846 3.486 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.834 -8.079 2.906 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.021 -10.368 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.389 -10.599 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.002 -9.046 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.465 -9.104 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.556 -11.683 2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.556 -10.230 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.363 -10.922 3.633 1.00 0.00 H new ATOM 300 N GLU A 23 0.561 -6.279 5.759 1.00 0.00 N ATOM 301 CA GLU A 23 1.154 -4.996 6.118 1.00 0.00 C ATOM 302 C GLU A 23 1.755 -5.048 7.520 1.00 0.00 C ATOM 303 O GLU A 23 2.943 -4.785 7.709 1.00 0.00 O ATOM 304 CB GLU A 23 0.104 -3.885 6.042 1.00 0.00 C ATOM 305 CG GLU A 23 -0.490 -3.703 4.656 1.00 0.00 C ATOM 306 CD GLU A 23 -1.197 -2.371 4.495 1.00 0.00 C ATOM 307 OE1 GLU A 23 -2.246 -2.175 5.143 1.00 0.00 O ATOM 308 OE2 GLU A 23 -0.702 -1.526 3.720 1.00 0.00 O ATOM 0 H GLU A 23 -0.450 -6.327 5.885 1.00 0.00 H new ATOM 0 HA GLU A 23 1.952 -4.781 5.407 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.698 -4.106 6.746 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.557 -2.946 6.360 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.303 -3.782 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.195 -4.511 4.458 1.00 0.00 H new ATOM 315 N LYS A 24 0.925 -5.388 8.501 1.00 0.00 N ATOM 316 CA LYS A 24 1.373 -5.475 9.886 1.00 0.00 C ATOM 317 C LYS A 24 2.660 -6.287 9.992 1.00 0.00 C ATOM 318 O LYS A 24 3.387 -6.191 10.980 1.00 0.00 O ATOM 319 CB LYS A 24 0.284 -6.109 10.755 1.00 0.00 C ATOM 320 CG LYS A 24 -0.998 -5.297 10.814 1.00 0.00 C ATOM 321 CD LYS A 24 -2.168 -6.137 11.297 1.00 0.00 C ATOM 322 CE LYS A 24 -2.067 -6.429 12.787 1.00 0.00 C ATOM 323 NZ LYS A 24 -2.320 -5.214 13.609 1.00 0.00 N ATOM 0 H LYS A 24 -0.061 -5.608 8.362 1.00 0.00 H new ATOM 0 HA LYS A 24 1.572 -4.464 10.242 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.057 -7.103 10.370 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.668 -6.239 11.767 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.860 -4.446 11.481 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.221 -4.895 9.826 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.102 -5.615 11.090 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.197 -7.075 10.742 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.785 -7.204 13.055 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.075 -6.821 13.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.477 -5.491 14.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.498 -4.580 13.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.162 -4.721 13.250 1.00 0.00 H new ATOM 337 N LYS A 25 2.937 -7.085 8.966 1.00 0.00 N ATOM 338 CA LYS A 25 4.138 -7.911 8.941 1.00 0.00 C ATOM 339 C LYS A 25 5.316 -7.142 8.352 1.00 0.00 C ATOM 340 O LYS A 25 6.370 -7.027 8.976 1.00 0.00 O ATOM 341 CB LYS A 25 3.889 -9.185 8.130 1.00 0.00 C ATOM 342 CG LYS A 25 4.975 -10.233 8.296 1.00 0.00 C ATOM 343 CD LYS A 25 4.983 -10.811 9.702 1.00 0.00 C ATOM 344 CE LYS A 25 5.699 -12.151 9.750 1.00 0.00 C ATOM 345 NZ LYS A 25 5.462 -12.861 11.037 1.00 0.00 N ATOM 0 H LYS A 25 2.345 -7.177 8.140 1.00 0.00 H new ATOM 0 HA LYS A 25 4.383 -8.183 9.968 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.933 -9.614 8.428 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.806 -8.924 7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.822 -11.034 7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.946 -9.789 8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.471 -10.112 10.381 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.958 -10.932 10.052 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.358 -12.774 8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.769 -11.996 9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.967 -13.770 11.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.810 -12.278 11.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.443 -13.032 11.157 1.00 0.00 H new ATOM 359 N PHE A 26 5.128 -6.616 7.146 1.00 0.00 N ATOM 360 CA PHE A 26 6.176 -5.857 6.472 1.00 0.00 C ATOM 361 C PHE A 26 6.750 -4.786 7.394 1.00 0.00 C ATOM 362 O PHE A 26 7.955 -4.535 7.395 1.00 0.00 O ATOM 363 CB PHE A 26 5.627 -5.209 5.199 1.00 0.00 C ATOM 364 CG PHE A 26 6.388 -3.987 4.772 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.164 -2.765 5.387 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.328 -4.059 3.757 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.862 -1.639 4.996 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.029 -2.935 3.361 1.00 0.00 C ATOM 369 CZ PHE A 26 7.797 -1.724 3.983 1.00 0.00 C ATOM 0 H PHE A 26 4.261 -6.701 6.616 1.00 0.00 H new ATOM 0 HA PHE A 26 6.976 -6.548 6.204 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.647 -5.940 4.391 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.583 -4.939 5.359 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.435 -2.693 6.181 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.515 -5.004 3.269 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.677 -0.693 5.482 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.757 -3.004 2.566 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.346 -0.845 3.678 1.00 0.00 H new ATOM 379 N GLU A 27 5.878 -4.157 8.177 1.00 0.00 N ATOM 380 CA GLU A 27 6.298 -3.112 9.102 1.00 0.00 C ATOM 381 C GLU A 27 7.414 -3.611 10.016 1.00 0.00 C ATOM 382 O GLU A 27 8.442 -2.951 10.178 1.00 0.00 O ATOM 383 CB GLU A 27 5.111 -2.636 9.942 1.00 0.00 C ATOM 384 CG GLU A 27 3.908 -2.219 9.114 1.00 0.00 C ATOM 385 CD GLU A 27 3.962 -0.762 8.698 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.068 -0.276 8.383 1.00 0.00 O ATOM 387 OE2 GLU A 27 2.898 -0.107 8.689 1.00 0.00 O ATOM 0 H GLU A 27 4.877 -4.353 8.189 1.00 0.00 H new ATOM 0 HA GLU A 27 6.678 -2.275 8.516 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.814 -3.435 10.622 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.427 -1.794 10.558 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.850 -2.845 8.224 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.998 -2.396 9.688 1.00 0.00 H new ATOM 394 N THR A 28 7.205 -4.781 10.612 1.00 0.00 N ATOM 395 CA THR A 28 8.191 -5.368 11.510 1.00 0.00 C ATOM 396 C THR A 28 9.372 -5.938 10.734 1.00 0.00 C ATOM 397 O THR A 28 10.520 -5.825 11.162 1.00 0.00 O ATOM 398 CB THR A 28 7.571 -6.484 12.372 1.00 0.00 C ATOM 399 OG1 THR A 28 7.007 -7.496 11.531 1.00 0.00 O ATOM 400 CG2 THR A 28 6.495 -5.924 13.291 1.00 0.00 C ATOM 0 H THR A 28 6.361 -5.341 10.489 1.00 0.00 H new ATOM 0 HA THR A 28 8.541 -4.567 12.161 1.00 0.00 H new ATOM 0 HB THR A 28 8.360 -6.919 12.985 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.831 -7.122 10.642 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.072 -6.731 13.890 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.933 -5.175 13.950 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.708 -5.465 12.692 1.00 0.00 H new ATOM 408 N GLN A 29 9.082 -6.550 9.590 1.00 0.00 N ATOM 409 CA GLN A 29 10.122 -7.138 8.754 1.00 0.00 C ATOM 410 C GLN A 29 9.821 -6.917 7.275 1.00 0.00 C ATOM 411 O GLN A 29 8.879 -7.493 6.730 1.00 0.00 O ATOM 412 CB GLN A 29 10.253 -8.634 9.042 1.00 0.00 C ATOM 413 CG GLN A 29 11.663 -9.169 8.852 1.00 0.00 C ATOM 414 CD GLN A 29 11.735 -10.679 8.971 1.00 0.00 C ATOM 415 OE1 GLN A 29 10.892 -11.247 9.825 1.00 0.00 O flip ATOM 416 NE2 GLN A 29 12.540 -11.328 8.301 1.00 0.00 N flip ATOM 0 H GLN A 29 8.136 -6.651 9.221 1.00 0.00 H new ATOM 0 HA GLN A 29 11.065 -6.646 8.992 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.935 -8.827 10.066 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.574 -9.182 8.389 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.033 -8.867 7.872 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.322 -8.718 9.594 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.170 -10.850 7.657 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.577 -12.343 8.391 1.00 0.00 H new ATOM 425 N LYS A 30 10.627 -6.080 6.630 1.00 0.00 N ATOM 426 CA LYS A 30 10.448 -5.783 5.214 1.00 0.00 C ATOM 427 C LYS A 30 10.720 -7.018 4.361 1.00 0.00 C ATOM 428 O LYS A 30 10.170 -7.164 3.269 1.00 0.00 O ATOM 429 CB LYS A 30 11.376 -4.643 4.790 1.00 0.00 C ATOM 430 CG LYS A 30 11.319 -3.438 5.713 1.00 0.00 C ATOM 431 CD LYS A 30 10.033 -2.650 5.523 1.00 0.00 C ATOM 432 CE LYS A 30 9.895 -1.549 6.564 1.00 0.00 C ATOM 433 NZ LYS A 30 9.764 -2.101 7.941 1.00 0.00 N ATOM 0 H LYS A 30 11.411 -5.595 7.066 1.00 0.00 H new ATOM 0 HA LYS A 30 9.413 -5.477 5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.400 -5.014 4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.114 -4.329 3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.395 -3.768 6.749 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.175 -2.791 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.017 -2.212 4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.179 -3.324 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.765 -0.893 6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.022 -0.938 6.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.358 -1.377 8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.140 -2.933 7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.702 -2.379 8.294 1.00 0.00 H new ATOM 447 N TYR A 31 11.572 -7.904 4.866 1.00 0.00 N ATOM 448 CA TYR A 31 11.917 -9.126 4.149 1.00 0.00 C ATOM 449 C TYR A 31 11.831 -10.340 5.069 1.00 0.00 C ATOM 450 O TYR A 31 12.526 -10.417 6.083 1.00 0.00 O ATOM 451 CB TYR A 31 13.326 -9.017 3.562 1.00 0.00 C ATOM 452 CG TYR A 31 13.358 -8.415 2.175 1.00 0.00 C ATOM 453 CD1 TYR A 31 12.847 -7.146 1.934 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.901 -9.116 1.105 1.00 0.00 C ATOM 455 CE1 TYR A 31 12.874 -6.594 0.669 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.934 -8.571 -0.163 1.00 0.00 C ATOM 457 CZ TYR A 31 13.419 -7.310 -0.377 1.00 0.00 C ATOM 458 OH TYR A 31 13.449 -6.762 -1.639 1.00 0.00 O ATOM 0 H TYR A 31 12.036 -7.799 5.768 1.00 0.00 H new ATOM 0 HA TYR A 31 11.201 -9.256 3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.942 -8.411 4.227 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.775 -10.010 3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.421 -6.581 2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.304 -10.104 1.268 1.00 0.00 H new ATOM 0 HE1 TYR A 31 12.471 -5.607 0.499 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.361 -9.129 -0.983 1.00 0.00 H new ATOM 0 HH TYR A 31 13.866 -7.395 -2.260 1.00 0.00 H new ATOM 468 N LEU A 32 10.973 -11.288 4.707 1.00 0.00 N ATOM 469 CA LEU A 32 10.795 -12.501 5.499 1.00 0.00 C ATOM 470 C LEU A 32 11.509 -13.683 4.851 1.00 0.00 C ATOM 471 O LEU A 32 11.291 -13.986 3.678 1.00 0.00 O ATOM 472 CB LEU A 32 9.306 -12.814 5.659 1.00 0.00 C ATOM 473 CG LEU A 32 8.442 -11.691 6.232 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.022 -11.783 5.695 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.442 -11.742 7.753 1.00 0.00 C ATOM 0 H LEU A 32 10.390 -11.240 3.871 1.00 0.00 H new ATOM 0 HA LEU A 32 11.232 -12.332 6.483 1.00 0.00 H new ATOM 0 HB2 LEU A 32 8.907 -13.091 4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.206 -13.687 6.304 1.00 0.00 H new ATOM 0 HG LEU A 32 8.866 -10.737 5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.422 -10.975 6.114 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.038 -11.698 4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.588 -12.742 5.977 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.822 -10.935 8.144 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.043 -12.700 8.085 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.462 -11.627 8.121 1.00 0.00 H new ATOM 487 N SER A 33 12.360 -14.349 5.625 1.00 0.00 N ATOM 488 CA SER A 33 13.107 -15.498 5.127 1.00 0.00 C ATOM 489 C SER A 33 12.162 -16.591 4.639 1.00 0.00 C ATOM 490 O SER A 33 11.006 -16.679 5.055 1.00 0.00 O ATOM 491 CB SER A 33 14.023 -16.051 6.220 1.00 0.00 C ATOM 492 OG SER A 33 14.654 -15.002 6.935 1.00 0.00 O ATOM 0 H SER A 33 12.549 -14.113 6.599 1.00 0.00 H new ATOM 0 HA SER A 33 13.716 -15.166 4.286 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.443 -16.667 6.908 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.779 -16.697 5.773 1.00 0.00 H new ATOM 0 HG SER A 33 15.233 -15.381 7.629 1.00 0.00 H new ATOM 498 N PRO A 34 12.663 -17.446 3.735 1.00 0.00 N ATOM 499 CA PRO A 34 11.881 -18.550 3.171 1.00 0.00 C ATOM 500 C PRO A 34 11.155 -19.354 4.244 1.00 0.00 C ATOM 501 O PRO A 34 9.981 -19.700 4.107 1.00 0.00 O ATOM 502 CB PRO A 34 12.936 -19.414 2.476 1.00 0.00 C ATOM 503 CG PRO A 34 14.041 -18.470 2.146 1.00 0.00 C ATOM 504 CD PRO A 34 14.032 -17.401 3.195 1.00 0.00 C ATOM 0 HA PRO A 34 11.096 -18.194 2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.282 -20.217 3.127 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.535 -19.883 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.000 -18.988 2.132 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.897 -18.039 1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.774 -17.595 3.970 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.262 -16.424 2.771 1.00 0.00 H new ATOM 512 N PRO A 35 11.868 -19.661 5.338 1.00 0.00 N ATOM 513 CA PRO A 35 11.311 -20.427 6.456 1.00 0.00 C ATOM 514 C PRO A 35 9.950 -19.901 6.900 1.00 0.00 C ATOM 515 O PRO A 35 9.028 -20.675 7.151 1.00 0.00 O ATOM 516 CB PRO A 35 12.346 -20.236 7.568 1.00 0.00 C ATOM 517 CG PRO A 35 13.625 -19.967 6.852 1.00 0.00 C ATOM 518 CD PRO A 35 13.272 -19.281 5.568 1.00 0.00 C ATOM 0 HA PRO A 35 11.139 -21.470 6.189 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.076 -19.407 8.222 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.422 -21.124 8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.281 -19.340 7.456 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.161 -20.896 6.658 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.385 -18.200 5.648 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.914 -19.609 4.750 1.00 0.00 H new ATOM 526 N GLU A 36 9.833 -18.580 6.992 1.00 0.00 N ATOM 527 CA GLU A 36 8.584 -17.951 7.406 1.00 0.00 C ATOM 528 C GLU A 36 7.633 -17.802 6.222 1.00 0.00 C ATOM 529 O GLU A 36 6.575 -18.431 6.179 1.00 0.00 O ATOM 530 CB GLU A 36 8.859 -16.582 8.030 1.00 0.00 C ATOM 531 CG GLU A 36 10.026 -16.579 9.002 1.00 0.00 C ATOM 532 CD GLU A 36 9.608 -16.934 10.416 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.635 -17.701 10.571 1.00 0.00 O ATOM 534 OE2 GLU A 36 10.254 -16.445 11.367 1.00 0.00 O ATOM 0 H GLU A 36 10.587 -17.925 6.786 1.00 0.00 H new ATOM 0 HA GLU A 36 8.112 -18.592 8.151 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.058 -15.863 7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.963 -16.243 8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.780 -17.288 8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.492 -15.594 9.001 1.00 0.00 H new ATOM 541 N ARG A 37 8.016 -16.964 5.264 1.00 0.00 N ATOM 542 CA ARG A 37 7.197 -16.730 4.081 1.00 0.00 C ATOM 543 C ARG A 37 6.456 -17.999 3.673 1.00 0.00 C ATOM 544 O ARG A 37 5.255 -17.971 3.402 1.00 0.00 O ATOM 545 CB ARG A 37 8.066 -16.239 2.922 1.00 0.00 C ATOM 546 CG ARG A 37 7.333 -15.323 1.956 1.00 0.00 C ATOM 547 CD ARG A 37 8.190 -14.989 0.745 1.00 0.00 C ATOM 548 NE ARG A 37 8.925 -16.153 0.258 1.00 0.00 N ATOM 549 CZ ARG A 37 10.100 -16.537 0.745 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.669 -15.854 1.728 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.707 -17.607 0.248 1.00 0.00 N ATOM 0 H ARG A 37 8.888 -16.436 5.284 1.00 0.00 H new ATOM 0 HA ARG A 37 6.462 -15.963 4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.930 -15.711 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.447 -17.101 2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.410 -15.801 1.629 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.051 -14.403 2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.556 -14.601 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.894 -14.199 1.006 1.00 0.00 H new ATOM 0 HE ARG A 37 8.514 -16.701 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.205 -15.031 2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.571 -16.151 2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.272 -18.135 -0.508 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.609 -17.901 0.622 1.00 0.00 H new ATOM 565 N LYS A 38 7.179 -19.113 3.631 1.00 0.00 N ATOM 566 CA LYS A 38 6.592 -20.394 3.257 1.00 0.00 C ATOM 567 C LYS A 38 5.380 -20.712 4.127 1.00 0.00 C ATOM 568 O LYS A 38 4.326 -21.099 3.623 1.00 0.00 O ATOM 569 CB LYS A 38 7.631 -21.511 3.382 1.00 0.00 C ATOM 570 CG LYS A 38 8.609 -21.565 2.221 1.00 0.00 C ATOM 571 CD LYS A 38 9.788 -22.473 2.527 1.00 0.00 C ATOM 572 CE LYS A 38 10.917 -22.277 1.527 1.00 0.00 C ATOM 573 NZ LYS A 38 10.661 -23.002 0.252 1.00 0.00 N ATOM 0 H LYS A 38 8.174 -19.154 3.852 1.00 0.00 H new ATOM 0 HA LYS A 38 6.264 -20.326 2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.188 -21.376 4.309 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.116 -22.469 3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.096 -21.922 1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.970 -20.560 2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.153 -22.270 3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.462 -23.513 2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.040 -21.214 1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.853 -22.628 1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.453 -22.843 -0.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.569 -24.020 0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.781 -22.650 -0.177 1.00 0.00 H new ATOM 587 N ARG A 39 5.538 -20.545 5.436 1.00 0.00 N ATOM 588 CA ARG A 39 4.457 -20.815 6.376 1.00 0.00 C ATOM 589 C ARG A 39 3.369 -19.749 6.274 1.00 0.00 C ATOM 590 O ARG A 39 2.178 -20.063 6.242 1.00 0.00 O ATOM 591 CB ARG A 39 4.998 -20.870 7.806 1.00 0.00 C ATOM 592 CG ARG A 39 5.717 -22.168 8.136 1.00 0.00 C ATOM 593 CD ARG A 39 5.920 -22.328 9.634 1.00 0.00 C ATOM 594 NE ARG A 39 6.454 -23.643 9.977 1.00 0.00 N ATOM 595 CZ ARG A 39 6.588 -24.079 11.225 1.00 0.00 C ATOM 596 NH1 ARG A 39 6.228 -23.309 12.242 1.00 0.00 N ATOM 597 NH2 ARG A 39 7.083 -25.289 11.456 1.00 0.00 N ATOM 0 H ARG A 39 6.404 -20.224 5.869 1.00 0.00 H new ATOM 0 HA ARG A 39 4.021 -21.781 6.122 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.683 -20.036 7.958 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.171 -20.735 8.504 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.141 -23.011 7.754 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.684 -22.188 7.633 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.601 -21.556 9.992 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.970 -22.178 10.147 1.00 0.00 H new ATOM 0 HE ARG A 39 6.740 -24.261 9.217 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.847 -22.379 12.068 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.332 -23.646 13.199 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.361 -25.884 10.675 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.186 -25.624 12.414 1.00 0.00 H new ATOM 611 N LEU A 40 3.786 -18.489 6.222 1.00 0.00 N ATOM 612 CA LEU A 40 2.847 -17.376 6.123 1.00 0.00 C ATOM 613 C LEU A 40 1.846 -17.607 4.995 1.00 0.00 C ATOM 614 O LEU A 40 0.636 -17.507 5.196 1.00 0.00 O ATOM 615 CB LEU A 40 3.602 -16.066 5.891 1.00 0.00 C ATOM 616 CG LEU A 40 2.795 -14.783 6.088 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.457 -14.585 7.557 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.560 -13.583 5.549 1.00 0.00 C ATOM 0 H LEU A 40 4.767 -18.212 6.247 1.00 0.00 H new ATOM 0 HA LEU A 40 2.298 -17.310 7.062 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.459 -16.040 6.564 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.995 -16.072 4.874 1.00 0.00 H new ATOM 0 HG LEU A 40 1.863 -14.875 5.531 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.882 -13.667 7.678 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.868 -15.431 7.912 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.378 -14.515 8.136 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.970 -12.679 5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.508 -13.489 6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.750 -13.721 4.485 1.00 0.00 H new ATOM 630 N ALA A 41 2.360 -17.917 3.810 1.00 0.00 N ATOM 631 CA ALA A 41 1.511 -18.166 2.651 1.00 0.00 C ATOM 632 C ALA A 41 0.446 -19.211 2.966 1.00 0.00 C ATOM 633 O ALA A 41 -0.606 -19.253 2.326 1.00 0.00 O ATOM 634 CB ALA A 41 2.354 -18.610 1.465 1.00 0.00 C ATOM 0 H ALA A 41 3.360 -18.002 3.627 1.00 0.00 H new ATOM 0 HA ALA A 41 1.005 -17.235 2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.707 -18.792 0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.074 -17.830 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.886 -19.527 1.720 1.00 0.00 H new ATOM 640 N LYS A 42 0.724 -20.054 3.954 1.00 0.00 N ATOM 641 CA LYS A 42 -0.210 -21.100 4.355 1.00 0.00 C ATOM 642 C LYS A 42 -1.197 -20.578 5.394 1.00 0.00 C ATOM 643 O LYS A 42 -2.318 -21.075 5.503 1.00 0.00 O ATOM 644 CB LYS A 42 0.550 -22.304 4.916 1.00 0.00 C ATOM 645 CG LYS A 42 -0.355 -23.393 5.465 1.00 0.00 C ATOM 646 CD LYS A 42 -0.933 -24.251 4.352 1.00 0.00 C ATOM 647 CE LYS A 42 -2.024 -25.175 4.870 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.183 -24.415 5.416 1.00 0.00 N ATOM 0 H LYS A 42 1.590 -20.034 4.493 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.769 -21.411 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.176 -22.726 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.218 -21.965 5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.208 -24.021 6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.166 -22.940 6.035 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.339 -23.609 3.570 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.139 -24.843 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.363 -25.824 4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.614 -25.820 5.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.016 -25.036 5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.956 -24.075 6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.387 -23.603 4.799 1.00 0.00 H new ATOM 662 N MET A 43 -0.773 -19.574 6.155 1.00 0.00 N ATOM 663 CA MET A 43 -1.622 -18.984 7.184 1.00 0.00 C ATOM 664 C MET A 43 -2.645 -18.036 6.566 1.00 0.00 C ATOM 665 O MET A 43 -3.844 -18.148 6.824 1.00 0.00 O ATOM 666 CB MET A 43 -0.769 -18.236 8.210 1.00 0.00 C ATOM 667 CG MET A 43 -1.582 -17.365 9.155 1.00 0.00 C ATOM 668 SD MET A 43 -0.787 -17.152 10.760 1.00 0.00 S ATOM 669 CE MET A 43 0.624 -16.146 10.308 1.00 0.00 C ATOM 0 H MET A 43 0.153 -19.152 6.079 1.00 0.00 H new ATOM 0 HA MET A 43 -2.157 -19.790 7.686 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.200 -18.959 8.794 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.046 -17.612 7.684 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.738 -16.388 8.698 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.566 -17.811 9.298 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.094 -15.753 11.209 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.343 -16.754 9.759 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.294 -15.318 9.680 1.00 0.00 H new ATOM 679 N LEU A 44 -2.164 -17.104 5.751 1.00 0.00 N ATOM 680 CA LEU A 44 -3.038 -16.135 5.098 1.00 0.00 C ATOM 681 C LEU A 44 -3.623 -16.711 3.812 1.00 0.00 C ATOM 682 O LEU A 44 -4.285 -16.006 3.051 1.00 0.00 O ATOM 683 CB LEU A 44 -2.267 -14.850 4.790 1.00 0.00 C ATOM 684 CG LEU A 44 -1.488 -14.239 5.955 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.505 -13.195 5.451 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.441 -13.629 6.973 1.00 0.00 C ATOM 0 H LEU A 44 -1.175 -16.998 5.526 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.858 -15.905 5.778 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.568 -15.055 3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.973 -14.106 4.421 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.924 -15.033 6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.040 -12.771 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.199 -13.661 4.761 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.048 -12.403 4.935 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.869 -13.199 7.795 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.033 -12.848 6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.105 -14.402 7.359 1.00 0.00 H new ATOM 698 N GLN A 45 -3.376 -17.996 3.579 1.00 0.00 N ATOM 699 CA GLN A 45 -3.880 -18.666 2.386 1.00 0.00 C ATOM 700 C GLN A 45 -3.355 -17.994 1.121 1.00 0.00 C ATOM 701 O GLN A 45 -4.030 -17.972 0.091 1.00 0.00 O ATOM 702 CB GLN A 45 -5.410 -18.663 2.382 1.00 0.00 C ATOM 703 CG GLN A 45 -6.022 -19.864 3.085 1.00 0.00 C ATOM 704 CD GLN A 45 -7.536 -19.801 3.137 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.218 -20.195 2.190 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.070 -19.303 4.246 1.00 0.00 N ATOM 0 H GLN A 45 -2.830 -18.594 4.200 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.526 -19.697 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.765 -17.751 2.863 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.762 -18.637 1.351 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.718 -20.775 2.570 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.630 -19.925 4.100 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.467 -18.988 5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.084 -19.235 4.338 1.00 0.00 H new ATOM 715 N LEU A 46 -2.148 -17.446 1.206 1.00 0.00 N ATOM 716 CA LEU A 46 -1.532 -16.773 0.068 1.00 0.00 C ATOM 717 C LEU A 46 -0.458 -17.650 -0.568 1.00 0.00 C ATOM 718 O LEU A 46 -0.210 -18.769 -0.119 1.00 0.00 O ATOM 719 CB LEU A 46 -0.924 -15.440 0.507 1.00 0.00 C ATOM 720 CG LEU A 46 -1.867 -14.478 1.232 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.083 -13.346 1.876 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.910 -13.928 0.270 1.00 0.00 C ATOM 0 H LEU A 46 -1.577 -17.454 2.051 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.308 -16.585 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.077 -15.648 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.530 -14.935 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.382 -15.028 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.771 -12.672 2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.376 -13.757 2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.540 -12.796 1.107 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.572 -13.246 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.413 -13.393 -0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.493 -14.751 -0.144 1.00 0.00 H new ATOM 734 N SER A 47 0.178 -17.133 -1.614 1.00 0.00 N ATOM 735 CA SER A 47 1.225 -17.869 -2.312 1.00 0.00 C ATOM 736 C SER A 47 2.598 -17.272 -2.018 1.00 0.00 C ATOM 737 O SER A 47 2.744 -16.057 -1.896 1.00 0.00 O ATOM 738 CB SER A 47 0.965 -17.860 -3.820 1.00 0.00 C ATOM 739 OG SER A 47 1.629 -18.937 -4.458 1.00 0.00 O ATOM 0 H SER A 47 -0.014 -16.207 -1.997 1.00 0.00 H new ATOM 0 HA SER A 47 1.212 -18.898 -1.954 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.107 -17.927 -4.008 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.305 -16.916 -4.245 1.00 0.00 H new ATOM 0 HG SER A 47 0.996 -19.417 -5.032 1.00 0.00 H new ATOM 745 N GLU A 48 3.601 -18.138 -1.906 1.00 0.00 N ATOM 746 CA GLU A 48 4.962 -17.696 -1.625 1.00 0.00 C ATOM 747 C GLU A 48 5.343 -16.511 -2.507 1.00 0.00 C ATOM 748 O GLU A 48 5.949 -15.546 -2.040 1.00 0.00 O ATOM 749 CB GLU A 48 5.950 -18.845 -1.842 1.00 0.00 C ATOM 750 CG GLU A 48 6.128 -19.734 -0.622 1.00 0.00 C ATOM 751 CD GLU A 48 6.879 -21.013 -0.937 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.126 -20.970 -0.987 1.00 0.00 O ATOM 753 OE2 GLU A 48 6.220 -22.055 -1.133 1.00 0.00 O ATOM 0 H GLU A 48 3.497 -19.148 -2.005 1.00 0.00 H new ATOM 0 HA GLU A 48 5.006 -17.380 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.607 -19.454 -2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.918 -18.432 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.665 -19.182 0.150 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.149 -19.983 -0.213 1.00 0.00 H new ATOM 760 N ARG A 49 4.982 -16.591 -3.783 1.00 0.00 N ATOM 761 CA ARG A 49 5.287 -15.526 -4.731 1.00 0.00 C ATOM 762 C ARG A 49 4.489 -14.266 -4.408 1.00 0.00 C ATOM 763 O ARG A 49 4.927 -13.152 -4.697 1.00 0.00 O ATOM 764 CB ARG A 49 4.982 -15.983 -6.159 1.00 0.00 C ATOM 765 CG ARG A 49 3.812 -16.948 -6.253 1.00 0.00 C ATOM 766 CD ARG A 49 3.248 -17.004 -7.664 1.00 0.00 C ATOM 767 NE ARG A 49 1.974 -17.715 -7.716 1.00 0.00 N ATOM 768 CZ ARG A 49 1.863 -19.035 -7.610 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.946 -19.783 -7.447 1.00 0.00 N ATOM 770 NH2 ARG A 49 0.668 -19.608 -7.667 1.00 0.00 N ATOM 0 H ARG A 49 4.478 -17.382 -4.184 1.00 0.00 H new ATOM 0 HA ARG A 49 6.349 -15.294 -4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.771 -15.108 -6.774 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.869 -16.459 -6.576 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.135 -17.944 -5.949 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.029 -16.641 -5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.113 -15.990 -8.041 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.965 -17.496 -8.322 1.00 0.00 H new ATOM 0 HE ARG A 49 1.122 -17.168 -7.841 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.866 -19.345 -7.403 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.859 -20.796 -7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -0.167 -19.035 -7.792 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.584 -20.621 -7.586 1.00 0.00 H new ATOM 784 N GLN A 50 3.318 -14.450 -3.808 1.00 0.00 N ATOM 785 CA GLN A 50 2.459 -13.328 -3.448 1.00 0.00 C ATOM 786 C GLN A 50 3.008 -12.593 -2.229 1.00 0.00 C ATOM 787 O GLN A 50 2.892 -11.372 -2.123 1.00 0.00 O ATOM 788 CB GLN A 50 1.037 -13.816 -3.166 1.00 0.00 C ATOM 789 CG GLN A 50 0.242 -14.130 -4.423 1.00 0.00 C ATOM 790 CD GLN A 50 -1.242 -14.281 -4.152 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.911 -13.330 -3.749 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.765 -15.482 -4.373 1.00 0.00 N ATOM 0 H GLN A 50 2.942 -15.365 -3.561 1.00 0.00 H new ATOM 0 HA GLN A 50 2.437 -12.635 -4.289 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.085 -14.710 -2.544 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.508 -13.056 -2.592 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.395 -13.335 -5.153 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.622 -15.050 -4.868 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.173 -16.242 -4.707 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.759 -15.644 -4.208 1.00 0.00 H new ATOM 801 N VAL A 51 3.606 -13.345 -1.310 1.00 0.00 N ATOM 802 CA VAL A 51 4.173 -12.765 -0.099 1.00 0.00 C ATOM 803 C VAL A 51 5.570 -12.212 -0.356 1.00 0.00 C ATOM 804 O VAL A 51 6.013 -11.277 0.311 1.00 0.00 O ATOM 805 CB VAL A 51 4.245 -13.801 1.039 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.658 -13.135 2.343 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.910 -14.514 1.195 1.00 0.00 C ATOM 0 H VAL A 51 3.710 -14.357 -1.382 1.00 0.00 H new ATOM 0 HA VAL A 51 3.513 -11.951 0.201 1.00 0.00 H new ATOM 0 HB VAL A 51 5.001 -14.544 0.783 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.703 -13.883 3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.639 -12.675 2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.928 -12.370 2.608 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.979 -15.242 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.133 -13.785 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.660 -15.026 0.266 1.00 0.00 H new ATOM 817 N LYS A 52 6.261 -12.795 -1.330 1.00 0.00 N ATOM 818 CA LYS A 52 7.609 -12.361 -1.678 1.00 0.00 C ATOM 819 C LYS A 52 7.567 -11.136 -2.587 1.00 0.00 C ATOM 820 O LYS A 52 8.468 -10.297 -2.557 1.00 0.00 O ATOM 821 CB LYS A 52 8.370 -13.495 -2.368 1.00 0.00 C ATOM 822 CG LYS A 52 8.211 -13.504 -3.878 1.00 0.00 C ATOM 823 CD LYS A 52 9.283 -12.668 -4.557 1.00 0.00 C ATOM 824 CE LYS A 52 10.517 -13.497 -4.877 1.00 0.00 C ATOM 825 NZ LYS A 52 11.393 -13.670 -3.684 1.00 0.00 N ATOM 0 H LYS A 52 5.909 -13.570 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 52 8.127 -12.092 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.429 -13.412 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.024 -14.449 -1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.262 -14.529 -4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.226 -13.120 -4.143 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.883 -12.239 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.560 -11.835 -3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.211 -14.475 -5.248 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.081 -13.015 -5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.364 -13.879 -3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.390 -12.795 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.038 -14.456 -3.104 1.00 0.00 H new ATOM 839 N THR A 53 6.515 -11.039 -3.394 1.00 0.00 N ATOM 840 CA THR A 53 6.356 -9.917 -4.311 1.00 0.00 C ATOM 841 C THR A 53 5.776 -8.702 -3.597 1.00 0.00 C ATOM 842 O THR A 53 6.382 -7.630 -3.583 1.00 0.00 O ATOM 843 CB THR A 53 5.444 -10.285 -5.496 1.00 0.00 C ATOM 844 OG1 THR A 53 6.119 -11.200 -6.368 1.00 0.00 O ATOM 845 CG2 THR A 53 5.038 -9.042 -6.273 1.00 0.00 C ATOM 0 H THR A 53 5.760 -11.724 -3.431 1.00 0.00 H new ATOM 0 HA THR A 53 7.349 -9.674 -4.688 1.00 0.00 H new ATOM 0 HB THR A 53 4.544 -10.757 -5.101 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.947 -12.119 -6.074 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.394 -9.327 -7.105 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.499 -8.361 -5.614 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.929 -8.546 -6.657 1.00 0.00 H new ATOM 853 N TRP A 54 4.600 -8.875 -3.004 1.00 0.00 N ATOM 854 CA TRP A 54 3.939 -7.791 -2.287 1.00 0.00 C ATOM 855 C TRP A 54 4.942 -6.993 -1.461 1.00 0.00 C ATOM 856 O TRP A 54 5.051 -5.775 -1.607 1.00 0.00 O ATOM 857 CB TRP A 54 2.841 -8.347 -1.379 1.00 0.00 C ATOM 858 CG TRP A 54 1.991 -7.283 -0.753 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.796 -6.811 -1.215 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.274 -6.558 0.449 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.319 -5.836 -0.373 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.207 -5.663 0.656 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.324 -6.579 1.371 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.162 -4.798 1.746 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.278 -5.720 2.452 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.203 -4.840 2.633 1.00 0.00 C ATOM 0 H TRP A 54 4.085 -9.755 -3.006 1.00 0.00 H new ATOM 0 HA TRP A 54 3.490 -7.124 -3.023 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.205 -9.016 -1.958 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.299 -8.946 -0.592 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.299 -7.154 -2.111 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.555 -5.324 -0.494 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.156 -7.255 1.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.335 -4.118 1.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.085 -5.727 3.170 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.196 -4.182 3.489 1.00 0.00 H new ATOM 877 N PHE A 55 5.673 -7.686 -0.594 1.00 0.00 N ATOM 878 CA PHE A 55 6.667 -7.041 0.256 1.00 0.00 C ATOM 879 C PHE A 55 7.672 -6.256 -0.583 1.00 0.00 C ATOM 880 O PHE A 55 7.812 -5.044 -0.426 1.00 0.00 O ATOM 881 CB PHE A 55 7.397 -8.084 1.104 1.00 0.00 C ATOM 882 CG PHE A 55 6.617 -8.531 2.307 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.423 -9.217 2.159 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.078 -8.264 3.587 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.703 -9.630 3.264 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.362 -8.674 4.695 1.00 0.00 C ATOM 887 CZ PHE A 55 5.173 -9.357 4.534 1.00 0.00 C ATOM 0 H PHE A 55 5.596 -8.694 -0.462 1.00 0.00 H new ATOM 0 HA PHE A 55 6.149 -6.345 0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.622 -8.952 0.484 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.351 -7.671 1.432 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.050 -9.432 1.168 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.007 -7.730 3.719 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.774 -10.166 3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.732 -8.460 5.687 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.611 -9.677 5.399 1.00 0.00 H new