USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 375 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 53 LYS NZ :NH3+ 174:sc= 0.718 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot 72:sc= 1.64 USER MOD Set 2.1: A 26 ASN : amide:sc= 1.65 K(o=2.8,f=-2) USER MOD Set 2.2: A 60 LYS NZ :NH3+ -177:sc= 1.11 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 21 SER OG : rot 180:sc= 1.02 USER MOD Single : A 29 SER OG : rot 180:sc=-0.00672 USER MOD Single : A 32 GLN : amide:sc= -0.0504 X(o=-0.05,f=-0.05) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.352 -10.385 -7.955 1.00 0.00 N ATOM 142 CA GLN A 13 5.078 -10.338 -7.228 1.00 0.00 C ATOM 143 C GLN A 13 5.079 -11.213 -5.960 1.00 0.00 C ATOM 144 O GLN A 13 4.378 -10.891 -5.007 1.00 0.00 O ATOM 145 CB GLN A 13 3.915 -10.711 -8.162 1.00 0.00 C ATOM 146 CG GLN A 13 3.967 -12.155 -8.698 1.00 0.00 C ATOM 147 CD GLN A 13 2.823 -12.504 -9.656 1.00 0.00 C ATOM 148 OE1 GLN A 13 1.960 -11.702 -9.992 1.00 0.00 O ATOM 149 NE2 GLN A 13 2.780 -13.723 -10.151 1.00 0.00 N ATOM 0 HA GLN A 13 4.941 -9.312 -6.887 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.976 -10.568 -7.628 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.909 -10.023 -9.007 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.917 -12.308 -9.211 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.945 -12.846 -7.855 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.488 -14.407 -9.885 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.038 -13.984 -10.801 1.00 0.00 H new ATOM 158 N ALA A 14 5.912 -12.262 -5.903 1.00 0.00 N ATOM 159 CA ALA A 14 6.075 -13.097 -4.711 1.00 0.00 C ATOM 160 C ALA A 14 6.843 -12.394 -3.569 1.00 0.00 C ATOM 161 O ALA A 14 6.563 -12.631 -2.392 1.00 0.00 O ATOM 162 CB ALA A 14 6.758 -14.398 -5.146 1.00 0.00 C ATOM 0 H ALA A 14 6.493 -12.554 -6.689 1.00 0.00 H new ATOM 0 HA ALA A 14 5.093 -13.305 -4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.895 -15.045 -4.279 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.137 -14.906 -5.883 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.729 -14.170 -5.585 1.00 0.00 H new ATOM 168 N ASP A 15 7.764 -11.481 -3.903 1.00 0.00 N ATOM 169 CA ASP A 15 8.466 -10.629 -2.927 1.00 0.00 C ATOM 170 C ASP A 15 7.570 -9.514 -2.385 1.00 0.00 C ATOM 171 O ASP A 15 7.621 -9.183 -1.198 1.00 0.00 O ATOM 172 CB ASP A 15 9.756 -10.038 -3.521 1.00 0.00 C ATOM 173 CG ASP A 15 10.677 -11.073 -4.188 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.038 -12.082 -3.531 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.063 -10.864 -5.363 1.00 0.00 O ATOM 0 H ASP A 15 8.048 -11.309 -4.868 1.00 0.00 H new ATOM 0 HA ASP A 15 8.735 -11.274 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.489 -9.279 -4.256 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.309 -9.534 -2.729 1.00 0.00 H new ATOM 180 N LEU A 16 6.699 -8.987 -3.247 1.00 0.00 N ATOM 181 CA LEU A 16 5.670 -8.010 -2.887 1.00 0.00 C ATOM 182 C LEU A 16 4.596 -8.642 -1.991 1.00 0.00 C ATOM 183 O LEU A 16 4.282 -8.092 -0.942 1.00 0.00 O ATOM 184 CB LEU A 16 5.045 -7.402 -4.156 1.00 0.00 C ATOM 185 CG LEU A 16 5.983 -6.484 -4.967 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.407 -6.218 -6.359 1.00 0.00 C ATOM 187 CD2 LEU A 16 6.184 -5.140 -4.277 1.00 0.00 C ATOM 0 H LEU A 16 6.689 -9.233 -4.237 1.00 0.00 H new ATOM 0 HA LEU A 16 6.141 -7.209 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.707 -8.213 -4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.161 -6.832 -3.871 1.00 0.00 H new ATOM 0 HG LEU A 16 6.940 -7.001 -5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.084 -5.569 -6.915 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.291 -7.162 -6.891 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.435 -5.733 -6.264 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.850 -4.519 -4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.222 -4.639 -4.168 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.624 -5.299 -3.292 1.00 0.00 H new ATOM 199 N ASP A 17 4.061 -9.806 -2.363 1.00 0.00 N ATOM 200 CA ASP A 17 3.018 -10.518 -1.608 1.00 0.00 C ATOM 201 C ASP A 17 3.432 -10.828 -0.154 1.00 0.00 C ATOM 202 O ASP A 17 2.637 -10.662 0.774 1.00 0.00 O ATOM 203 CB ASP A 17 2.698 -11.817 -2.361 1.00 0.00 C ATOM 204 CG ASP A 17 1.523 -12.576 -1.737 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.374 -12.102 -1.893 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.734 -13.629 -1.094 1.00 0.00 O ATOM 0 H ASP A 17 4.343 -10.293 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 17 2.141 -9.875 -1.538 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.466 -11.584 -3.400 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.580 -12.458 -2.367 1.00 0.00 H new ATOM 211 N ALA A 18 4.701 -11.209 0.052 1.00 0.00 N ATOM 212 CA ALA A 18 5.259 -11.472 1.381 1.00 0.00 C ATOM 213 C ALA A 18 5.352 -10.206 2.255 1.00 0.00 C ATOM 214 O ALA A 18 5.077 -10.253 3.458 1.00 0.00 O ATOM 215 CB ALA A 18 6.645 -12.101 1.204 1.00 0.00 C ATOM 0 H ALA A 18 5.371 -11.343 -0.705 1.00 0.00 H new ATOM 0 HA ALA A 18 4.587 -12.151 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.079 -12.305 2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.553 -13.033 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.290 -11.413 0.657 1.00 0.00 H new ATOM 221 N LEU A 19 5.700 -9.068 1.647 1.00 0.00 N ATOM 222 CA LEU A 19 5.810 -7.761 2.299 1.00 0.00 C ATOM 223 C LEU A 19 4.413 -7.182 2.617 1.00 0.00 C ATOM 224 O LEU A 19 4.159 -6.728 3.735 1.00 0.00 O ATOM 225 CB LEU A 19 6.675 -6.878 1.373 1.00 0.00 C ATOM 226 CG LEU A 19 7.258 -5.593 1.992 1.00 0.00 C ATOM 227 CD1 LEU A 19 8.377 -5.057 1.090 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.229 -4.472 2.151 1.00 0.00 C ATOM 0 H LEU A 19 5.921 -9.031 0.652 1.00 0.00 H new ATOM 0 HA LEU A 19 6.296 -7.824 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.502 -7.483 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.072 -6.597 0.510 1.00 0.00 H new ATOM 0 HG LEU A 19 7.618 -5.871 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.791 -4.148 1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.163 -5.807 1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.973 -4.835 0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.708 -3.598 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.824 -4.209 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.421 -4.809 2.800 1.00 0.00 H new ATOM 240 N LEU A 20 3.480 -7.284 1.669 1.00 0.00 N ATOM 241 CA LEU A 20 2.102 -6.781 1.774 1.00 0.00 C ATOM 242 C LEU A 20 1.285 -7.517 2.846 1.00 0.00 C ATOM 243 O LEU A 20 0.563 -6.866 3.602 1.00 0.00 O ATOM 244 CB LEU A 20 1.432 -6.890 0.402 1.00 0.00 C ATOM 245 CG LEU A 20 1.998 -5.905 -0.644 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.637 -6.333 -2.067 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.455 -4.495 -0.435 1.00 0.00 C ATOM 0 H LEU A 20 3.666 -7.735 0.773 1.00 0.00 H new ATOM 0 HA LEU A 20 2.140 -5.738 2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.549 -7.908 0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.362 -6.712 0.514 1.00 0.00 H new ATOM 0 HG LEU A 20 3.080 -5.913 -0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.051 -5.618 -2.778 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.050 -7.322 -2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.553 -6.364 -2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.874 -3.828 -1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.369 -4.506 -0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.733 -4.141 0.558 1.00 0.00 H new ATOM 259 N SER A 21 1.449 -8.837 2.997 1.00 0.00 N ATOM 260 CA SER A 21 0.810 -9.593 4.090 1.00 0.00 C ATOM 261 C SER A 21 1.274 -9.146 5.477 1.00 0.00 C ATOM 262 O SER A 21 0.480 -9.190 6.420 1.00 0.00 O ATOM 263 CB SER A 21 1.058 -11.099 3.950 1.00 0.00 C ATOM 264 OG SER A 21 0.191 -11.632 2.959 1.00 0.00 O ATOM 0 H SER A 21 2.021 -9.409 2.375 1.00 0.00 H new ATOM 0 HA SER A 21 -0.256 -9.382 4.002 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.097 -11.283 3.677 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.886 -11.597 4.904 1.00 0.00 H new ATOM 0 HG SER A 21 0.351 -12.595 2.868 1.00 0.00 H new ATOM 270 N ALA A 22 2.515 -8.666 5.625 1.00 0.00 N ATOM 271 CA ALA A 22 3.002 -8.155 6.906 1.00 0.00 C ATOM 272 C ALA A 22 2.363 -6.801 7.257 1.00 0.00 C ATOM 273 O ALA A 22 1.997 -6.583 8.413 1.00 0.00 O ATOM 274 CB ALA A 22 4.538 -8.100 6.865 1.00 0.00 C ATOM 0 H ALA A 22 3.199 -8.622 4.870 1.00 0.00 H new ATOM 0 HA ALA A 22 2.704 -8.830 7.708 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.914 -7.720 7.815 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.933 -9.101 6.692 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.857 -7.440 6.059 1.00 0.00 H new ATOM 280 N VAL A 23 2.136 -5.910 6.284 1.00 0.00 N ATOM 281 CA VAL A 23 1.500 -4.599 6.553 1.00 0.00 C ATOM 282 C VAL A 23 -0.026 -4.705 6.659 1.00 0.00 C ATOM 283 O VAL A 23 -0.626 -4.058 7.518 1.00 0.00 O ATOM 284 CB VAL A 23 1.992 -3.517 5.577 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.849 -3.917 4.119 1.00 0.00 C ATOM 286 CG2 VAL A 23 1.318 -2.161 5.774 1.00 0.00 C ATOM 0 H VAL A 23 2.379 -6.065 5.306 1.00 0.00 H new ATOM 0 HA VAL A 23 1.825 -4.268 7.539 1.00 0.00 H new ATOM 0 HB VAL A 23 3.050 -3.419 5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.214 -3.110 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.431 -4.819 3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.800 -4.109 3.896 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.715 -1.449 5.051 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.243 -2.265 5.628 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.514 -1.800 6.784 1.00 0.00 H new ATOM 296 N ARG A 24 -0.662 -5.580 5.871 1.00 0.00 N ATOM 297 CA ARG A 24 -2.119 -5.821 5.910 1.00 0.00 C ATOM 298 C ARG A 24 -2.590 -6.541 7.177 1.00 0.00 C ATOM 299 O ARG A 24 -3.738 -6.364 7.587 1.00 0.00 O ATOM 300 CB ARG A 24 -2.524 -6.564 4.621 1.00 0.00 C ATOM 301 CG ARG A 24 -4.003 -6.462 4.219 1.00 0.00 C ATOM 302 CD ARG A 24 -4.473 -5.002 4.118 1.00 0.00 C ATOM 303 NE ARG A 24 -5.590 -4.811 3.178 1.00 0.00 N ATOM 304 CZ ARG A 24 -6.829 -5.258 3.257 1.00 0.00 C ATOM 305 NH1 ARG A 24 -7.261 -5.964 4.266 1.00 0.00 N ATOM 306 NH2 ARG A 24 -7.670 -5.006 2.296 1.00 0.00 N ATOM 0 H ARG A 24 -0.178 -6.150 5.178 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.627 -4.858 5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.918 -6.182 3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.272 -7.618 4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.153 -6.958 3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.615 -6.990 4.950 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.776 -4.657 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.635 -4.379 3.806 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.376 -4.255 2.350 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.632 -6.191 5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.228 -6.289 4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.371 -4.465 1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.628 -5.350 2.354 1.00 0.00 H new ATOM 320 N ASP A 25 -1.702 -7.299 7.826 1.00 0.00 N ATOM 321 CA ASP A 25 -1.914 -7.928 9.141 1.00 0.00 C ATOM 322 C ASP A 25 -1.342 -7.094 10.317 1.00 0.00 C ATOM 323 O ASP A 25 -1.208 -7.587 11.439 1.00 0.00 O ATOM 324 CB ASP A 25 -1.365 -9.366 9.111 1.00 0.00 C ATOM 325 CG ASP A 25 -1.903 -10.258 10.243 1.00 0.00 C ATOM 326 OD1 ASP A 25 -3.132 -10.254 10.498 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.101 -10.995 10.869 1.00 0.00 O ATOM 0 H ASP A 25 -0.780 -7.502 7.439 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.987 -7.966 9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.615 -9.821 8.152 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.277 -9.331 9.174 1.00 0.00 H new ATOM 332 N ASN A 26 -1.007 -5.822 10.061 1.00 0.00 N ATOM 333 CA ASN A 26 -0.517 -4.830 11.029 1.00 0.00 C ATOM 334 C ASN A 26 0.788 -5.232 11.765 1.00 0.00 C ATOM 335 O ASN A 26 1.065 -4.770 12.879 1.00 0.00 O ATOM 336 CB ASN A 26 -1.693 -4.394 11.942 1.00 0.00 C ATOM 337 CG ASN A 26 -1.631 -2.935 12.379 1.00 0.00 C ATOM 338 OD1 ASN A 26 -2.476 -2.129 12.017 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.627 -2.526 13.116 1.00 0.00 N ATOM 0 H ASN A 26 -1.074 -5.435 9.119 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.180 -3.949 10.483 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.632 -4.565 11.415 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.705 -5.028 12.829 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.556 -1.544 13.382 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.084 -3.190 13.424 1.00 0.00 H new ATOM 346 N ARG A 27 1.622 -6.069 11.134 1.00 0.00 N ATOM 347 CA ARG A 27 2.989 -6.398 11.589 1.00 0.00 C ATOM 348 C ARG A 27 4.020 -5.355 11.139 1.00 0.00 C ATOM 349 O ARG A 27 5.038 -5.183 11.809 1.00 0.00 O ATOM 350 CB ARG A 27 3.414 -7.795 11.090 1.00 0.00 C ATOM 351 CG ARG A 27 2.372 -8.915 11.222 1.00 0.00 C ATOM 352 CD ARG A 27 1.935 -9.181 12.664 1.00 0.00 C ATOM 353 NE ARG A 27 0.888 -10.213 12.695 1.00 0.00 N ATOM 354 CZ ARG A 27 0.644 -11.119 13.615 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.321 -11.213 14.725 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.322 -11.959 13.407 1.00 0.00 N ATOM 0 H ARG A 27 1.364 -6.550 10.272 1.00 0.00 H new ATOM 0 HA ARG A 27 2.963 -6.395 12.679 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.694 -7.712 10.040 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.308 -8.095 11.636 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.496 -8.656 10.628 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.783 -9.833 10.801 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.791 -9.503 13.258 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.562 -8.261 13.114 1.00 0.00 H new ATOM 0 HE ARG A 27 0.263 -10.228 11.889 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.084 -10.563 14.914 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.088 -11.937 15.405 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.869 -11.905 12.547 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.535 -12.674 14.103 1.00 0.00 H new ATOM 370 N LEU A 28 3.764 -4.670 10.015 1.00 0.00 N ATOM 371 CA LEU A 28 4.685 -3.751 9.343 1.00 0.00 C ATOM 372 C LEU A 28 3.977 -2.394 9.113 1.00 0.00 C ATOM 373 O LEU A 28 2.777 -2.362 8.843 1.00 0.00 O ATOM 374 CB LEU A 28 5.138 -4.478 8.051 1.00 0.00 C ATOM 375 CG LEU A 28 6.542 -4.218 7.491 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.791 -2.757 7.190 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.657 -4.664 8.432 1.00 0.00 C ATOM 0 H LEU A 28 2.869 -4.747 9.531 1.00 0.00 H new ATOM 0 HA LEU A 28 5.572 -3.506 9.927 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.052 -5.549 8.232 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.422 -4.228 7.268 1.00 0.00 H new ATOM 0 HG LEU A 28 6.565 -4.808 6.575 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.800 -2.633 6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.068 -2.409 6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.684 -2.174 8.105 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.624 -4.452 7.976 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.574 -4.125 9.376 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.570 -5.735 8.617 1.00 0.00 H new ATOM 389 N SER A 29 4.688 -1.269 9.236 1.00 0.00 N ATOM 390 CA SER A 29 4.146 0.081 8.985 1.00 0.00 C ATOM 391 C SER A 29 4.131 0.438 7.497 1.00 0.00 C ATOM 392 O SER A 29 4.957 -0.047 6.725 1.00 0.00 O ATOM 393 CB SER A 29 4.928 1.135 9.790 1.00 0.00 C ATOM 394 OG SER A 29 4.482 2.457 9.522 1.00 0.00 O ATOM 0 H SER A 29 5.669 -1.264 9.516 1.00 0.00 H new ATOM 0 HA SER A 29 3.109 0.077 9.320 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.823 0.927 10.855 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.989 1.057 9.553 1.00 0.00 H new ATOM 0 HG SER A 29 5.004 3.093 10.055 1.00 0.00 H new ATOM 400 N ILE A 30 3.246 1.358 7.110 1.00 0.00 N ATOM 401 CA ILE A 30 3.230 2.015 5.793 1.00 0.00 C ATOM 402 C ILE A 30 4.627 2.559 5.439 1.00 0.00 C ATOM 403 O ILE A 30 5.125 2.329 4.341 1.00 0.00 O ATOM 404 CB ILE A 30 2.211 3.181 5.813 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.779 2.761 6.231 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.172 3.927 4.467 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.072 1.793 5.279 1.00 0.00 C ATOM 0 H ILE A 30 2.495 1.680 7.721 1.00 0.00 H new ATOM 0 HA ILE A 30 2.941 1.282 5.040 1.00 0.00 H new ATOM 0 HB ILE A 30 2.576 3.857 6.587 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.827 2.302 7.218 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.169 3.659 6.327 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.445 4.738 4.521 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.158 4.338 4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.885 3.235 3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.922 1.564 5.664 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.018 2.252 4.294 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.651 0.873 5.199 1.00 0.00 H new ATOM 419 N GLU A 31 5.293 3.250 6.369 1.00 0.00 N ATOM 420 CA GLU A 31 6.580 3.906 6.093 1.00 0.00 C ATOM 421 C GLU A 31 7.750 2.908 6.076 1.00 0.00 C ATOM 422 O GLU A 31 8.656 3.014 5.244 1.00 0.00 O ATOM 423 CB GLU A 31 6.825 5.023 7.126 1.00 0.00 C ATOM 424 CG GLU A 31 5.820 6.172 6.984 1.00 0.00 C ATOM 425 CD GLU A 31 6.134 7.311 7.967 1.00 0.00 C ATOM 426 OE1 GLU A 31 5.624 7.290 9.113 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.878 8.251 7.597 1.00 0.00 O ATOM 0 H GLU A 31 4.962 3.371 7.326 1.00 0.00 H new ATOM 0 HA GLU A 31 6.527 4.342 5.095 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.759 4.607 8.131 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.837 5.410 7.007 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.842 6.553 5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.811 5.800 7.164 1.00 0.00 H new ATOM 434 N GLN A 32 7.696 1.888 6.937 1.00 0.00 N ATOM 435 CA GLN A 32 8.679 0.803 6.987 1.00 0.00 C ATOM 436 C GLN A 32 8.560 -0.144 5.783 1.00 0.00 C ATOM 437 O GLN A 32 9.558 -0.734 5.367 1.00 0.00 O ATOM 438 CB GLN A 32 8.516 0.054 8.318 1.00 0.00 C ATOM 439 CG GLN A 32 8.998 0.860 9.535 1.00 0.00 C ATOM 440 CD GLN A 32 10.513 1.081 9.535 1.00 0.00 C ATOM 441 OE1 GLN A 32 11.013 2.152 9.216 1.00 0.00 O ATOM 442 NE2 GLN A 32 11.301 0.084 9.870 1.00 0.00 N ATOM 0 H GLN A 32 6.955 1.792 7.631 1.00 0.00 H new ATOM 0 HA GLN A 32 9.681 1.229 6.930 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.466 -0.204 8.455 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.071 -0.883 8.269 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.494 1.826 9.548 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.711 0.338 10.448 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.900 -0.815 10.138 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.313 0.209 9.862 1.00 0.00 H new ATOM 451 N ALA A 33 7.380 -0.268 5.167 1.00 0.00 N ATOM 452 CA ALA A 33 7.197 -1.004 3.921 1.00 0.00 C ATOM 453 C ALA A 33 7.774 -0.239 2.716 1.00 0.00 C ATOM 454 O ALA A 33 8.450 -0.845 1.881 1.00 0.00 O ATOM 455 CB ALA A 33 5.710 -1.322 3.756 1.00 0.00 C ATOM 0 H ALA A 33 6.519 0.145 5.526 1.00 0.00 H new ATOM 0 HA ALA A 33 7.754 -1.940 3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.556 -1.873 2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.372 -1.927 4.597 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.141 -0.393 3.725 1.00 0.00 H new ATOM 461 N VAL A 34 7.593 1.087 2.650 1.00 0.00 N ATOM 462 CA VAL A 34 8.062 1.937 1.540 1.00 0.00 C ATOM 463 C VAL A 34 9.587 1.991 1.507 1.00 0.00 C ATOM 464 O VAL A 34 10.176 1.884 0.428 1.00 0.00 O ATOM 465 CB VAL A 34 7.459 3.355 1.659 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.081 4.378 0.699 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.956 3.329 1.367 1.00 0.00 C ATOM 0 H VAL A 34 7.108 1.611 3.378 1.00 0.00 H new ATOM 0 HA VAL A 34 7.724 1.499 0.601 1.00 0.00 H new ATOM 0 HB VAL A 34 7.672 3.662 2.683 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.605 5.348 0.843 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.149 4.464 0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.931 4.050 -0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.551 4.337 1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.788 2.958 0.356 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.458 2.673 2.081 1.00 0.00 H new ATOM 477 N THR A 35 10.242 2.092 2.668 1.00 0.00 N ATOM 478 CA THR A 35 11.713 2.213 2.723 1.00 0.00 C ATOM 479 C THR A 35 12.447 0.932 2.290 1.00 0.00 C ATOM 480 O THR A 35 13.573 1.005 1.794 1.00 0.00 O ATOM 481 CB THR A 35 12.178 2.726 4.101 1.00 0.00 C ATOM 482 OG1 THR A 35 13.492 3.231 4.022 1.00 0.00 O ATOM 483 CG2 THR A 35 12.153 1.659 5.197 1.00 0.00 C ATOM 0 H THR A 35 9.786 2.093 3.580 1.00 0.00 H new ATOM 0 HA THR A 35 11.993 2.962 1.983 1.00 0.00 H new ATOM 0 HB THR A 35 11.466 3.505 4.371 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.772 3.554 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.493 2.094 6.137 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.136 1.285 5.317 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.812 0.836 4.919 1.00 0.00 H new ATOM 491 N LEU A 36 11.795 -0.236 2.398 1.00 0.00 N ATOM 492 CA LEU A 36 12.304 -1.526 1.912 1.00 0.00 C ATOM 493 C LEU A 36 11.916 -1.799 0.450 1.00 0.00 C ATOM 494 O LEU A 36 12.702 -2.383 -0.300 1.00 0.00 O ATOM 495 CB LEU A 36 11.785 -2.653 2.829 1.00 0.00 C ATOM 496 CG LEU A 36 12.192 -2.528 4.312 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.594 -3.702 5.095 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.707 -2.524 4.528 1.00 0.00 C ATOM 0 H LEU A 36 10.877 -0.310 2.836 1.00 0.00 H new ATOM 0 HA LEU A 36 13.393 -1.491 1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.697 -2.679 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 36 12.148 -3.607 2.448 1.00 0.00 H new ATOM 0 HG LEU A 36 11.810 -1.569 4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.877 -3.621 6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 36 10.508 -3.681 5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.972 -4.640 4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.922 -2.433 5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 36 14.131 -3.454 4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 36 14.148 -1.681 3.996 1.00 0.00 H new ATOM 686 N ASP A 51 2.695 7.436 -5.648 1.00 0.00 N ATOM 687 CA ASP A 51 3.747 7.091 -4.680 1.00 0.00 C ATOM 688 C ASP A 51 3.440 5.811 -3.893 1.00 0.00 C ATOM 689 O ASP A 51 2.283 5.528 -3.571 1.00 0.00 O ATOM 690 CB ASP A 51 3.998 8.260 -3.712 1.00 0.00 C ATOM 691 CG ASP A 51 4.196 9.601 -4.431 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.339 9.895 -4.856 1.00 0.00 O ATOM 693 OD2 ASP A 51 3.214 10.366 -4.580 1.00 0.00 O ATOM 0 HA ASP A 51 4.649 6.899 -5.261 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.156 8.343 -3.025 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.880 8.043 -3.110 1.00 0.00 H new ATOM 698 N ALA A 52 4.473 5.054 -3.508 1.00 0.00 N ATOM 699 CA ALA A 52 4.321 3.806 -2.749 1.00 0.00 C ATOM 700 C ALA A 52 3.598 4.013 -1.405 1.00 0.00 C ATOM 701 O ALA A 52 2.760 3.193 -1.027 1.00 0.00 O ATOM 702 CB ALA A 52 5.709 3.181 -2.554 1.00 0.00 C ATOM 0 H ALA A 52 5.443 5.290 -3.715 1.00 0.00 H new ATOM 0 HA ALA A 52 3.687 3.126 -3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.614 2.252 -1.991 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.154 2.972 -3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.346 3.874 -2.005 1.00 0.00 H new ATOM 708 N LYS A 53 3.852 5.137 -0.718 1.00 0.00 N ATOM 709 CA LYS A 53 3.178 5.526 0.535 1.00 0.00 C ATOM 710 C LYS A 53 1.661 5.598 0.354 1.00 0.00 C ATOM 711 O LYS A 53 0.918 4.966 1.096 1.00 0.00 O ATOM 712 CB LYS A 53 3.782 6.859 1.036 1.00 0.00 C ATOM 713 CG LYS A 53 3.482 7.178 2.511 1.00 0.00 C ATOM 714 CD LYS A 53 2.082 7.732 2.797 1.00 0.00 C ATOM 715 CE LYS A 53 1.815 7.746 4.309 1.00 0.00 C ATOM 716 NZ LYS A 53 0.365 7.908 4.598 1.00 0.00 N ATOM 0 H LYS A 53 4.547 5.818 -1.023 1.00 0.00 H new ATOM 0 HA LYS A 53 3.349 4.764 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.863 6.830 0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.402 7.672 0.417 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.620 6.269 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.218 7.900 2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.994 8.742 2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.332 7.122 2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.176 6.818 4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.374 8.559 4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.202 7.812 5.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.051 8.849 4.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.174 7.177 4.092 1.00 0.00 H new ATOM 730 N GLU A 54 1.213 6.345 -0.650 1.00 0.00 N ATOM 731 CA GLU A 54 -0.204 6.504 -1.004 1.00 0.00 C ATOM 732 C GLU A 54 -0.851 5.156 -1.362 1.00 0.00 C ATOM 733 O GLU A 54 -1.944 4.845 -0.882 1.00 0.00 O ATOM 734 CB GLU A 54 -0.313 7.511 -2.169 1.00 0.00 C ATOM 735 CG GLU A 54 -1.746 7.840 -2.613 1.00 0.00 C ATOM 736 CD GLU A 54 -2.603 8.566 -1.563 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.068 9.122 -0.572 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.844 8.607 -1.757 1.00 0.00 O ATOM 0 H GLU A 54 1.838 6.873 -1.260 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.750 6.888 -0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.182 8.437 -1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.234 7.114 -3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.699 8.456 -3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.246 6.912 -2.889 1.00 0.00 H new ATOM 745 N ILE A 55 -0.149 4.320 -2.137 1.00 0.00 N ATOM 746 CA ILE A 55 -0.619 2.984 -2.537 1.00 0.00 C ATOM 747 C ILE A 55 -0.799 2.064 -1.315 1.00 0.00 C ATOM 748 O ILE A 55 -1.861 1.456 -1.153 1.00 0.00 O ATOM 749 CB ILE A 55 0.330 2.381 -3.592 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.269 3.186 -4.913 1.00 0.00 C ATOM 751 CG2 ILE A 55 -0.031 0.912 -3.854 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.515 2.985 -5.788 1.00 0.00 C ATOM 0 H ILE A 55 0.772 4.553 -2.509 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.603 3.081 -2.995 1.00 0.00 H new ATOM 0 HB ILE A 55 1.347 2.433 -3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.616 2.888 -5.475 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.159 4.246 -4.683 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.647 0.498 -4.601 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.059 0.344 -2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.056 0.849 -4.220 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.417 3.573 -6.701 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.400 3.309 -5.241 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.613 1.930 -6.045 1.00 0.00 H new ATOM 764 N LEU A 56 0.189 2.008 -0.410 1.00 0.00 N ATOM 765 CA LEU A 56 0.091 1.243 0.843 1.00 0.00 C ATOM 766 C LEU A 56 -1.028 1.782 1.747 1.00 0.00 C ATOM 767 O LEU A 56 -1.750 0.988 2.352 1.00 0.00 O ATOM 768 CB LEU A 56 1.437 1.253 1.609 1.00 0.00 C ATOM 769 CG LEU A 56 2.412 0.084 1.386 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.737 -1.283 1.477 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.117 0.183 0.049 1.00 0.00 C ATOM 0 H LEU A 56 1.079 2.492 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.152 0.216 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.959 2.175 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.213 1.300 2.675 1.00 0.00 H new ATOM 0 HG LEU A 56 3.139 0.167 2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.477 -2.066 1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.295 -1.405 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.957 -1.355 0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.796 -0.662 -0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.379 0.169 -0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.684 1.113 0.005 1.00 0.00 H new ATOM 783 N THR A 57 -1.221 3.104 1.810 1.00 0.00 N ATOM 784 CA THR A 57 -2.282 3.736 2.610 1.00 0.00 C ATOM 785 C THR A 57 -3.671 3.286 2.131 1.00 0.00 C ATOM 786 O THR A 57 -4.501 2.870 2.945 1.00 0.00 O ATOM 787 CB THR A 57 -2.166 5.275 2.589 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.917 5.689 3.108 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.214 5.965 3.461 1.00 0.00 C ATOM 0 H THR A 57 -0.641 3.773 1.304 1.00 0.00 H new ATOM 0 HA THR A 57 -2.154 3.410 3.642 1.00 0.00 H new ATOM 0 HB THR A 57 -2.300 5.553 1.544 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.208 5.473 2.467 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.080 7.045 3.404 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.211 5.704 3.107 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.099 5.639 4.495 1.00 0.00 H new ATOM 797 N ARG A 58 -3.919 3.280 0.810 1.00 0.00 N ATOM 798 CA ARG A 58 -5.183 2.810 0.209 1.00 0.00 C ATOM 799 C ARG A 58 -5.379 1.298 0.361 1.00 0.00 C ATOM 800 O ARG A 58 -6.482 0.858 0.695 1.00 0.00 O ATOM 801 CB ARG A 58 -5.259 3.219 -1.269 1.00 0.00 C ATOM 802 CG ARG A 58 -5.298 4.737 -1.486 1.00 0.00 C ATOM 803 CD ARG A 58 -5.279 5.068 -2.985 1.00 0.00 C ATOM 804 NE ARG A 58 -5.131 6.521 -3.197 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.341 7.210 -4.306 1.00 0.00 C ATOM 806 NH1 ARG A 58 -5.778 6.674 -5.415 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.091 8.481 -4.293 1.00 0.00 N ATOM 0 H ARG A 58 -3.241 3.605 0.120 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.995 3.291 0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.398 2.807 -1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.148 2.774 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.195 5.153 -1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.444 5.202 -0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.458 4.539 -3.469 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.201 4.720 -3.451 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.829 7.062 -2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.975 5.674 -5.455 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.922 7.256 -6.241 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.742 8.923 -3.443 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.243 9.039 -5.133 1.00 0.00 H new ATOM 821 N PHE A 59 -4.324 0.501 0.161 1.00 0.00 N ATOM 822 CA PHE A 59 -4.340 -0.954 0.322 1.00 0.00 C ATOM 823 C PHE A 59 -4.658 -1.371 1.761 1.00 0.00 C ATOM 824 O PHE A 59 -5.517 -2.233 1.971 1.00 0.00 O ATOM 825 CB PHE A 59 -2.984 -1.515 -0.144 1.00 0.00 C ATOM 826 CG PHE A 59 -2.770 -2.982 0.192 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.615 -3.967 -0.352 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.753 -3.356 1.094 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.448 -5.315 0.003 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.574 -4.705 1.432 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.421 -5.686 0.889 1.00 0.00 C ATOM 0 H PHE A 59 -3.413 0.861 -0.124 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.138 -1.371 -0.293 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.901 -1.385 -1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.185 -0.929 0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.394 -3.685 -1.045 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.111 -2.602 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.108 -6.067 -0.404 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.784 -4.991 2.111 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.283 -6.724 1.152 1.00 0.00 H new ATOM 841 N LYS A 60 -4.021 -0.743 2.760 1.00 0.00 N ATOM 842 CA LYS A 60 -4.235 -1.070 4.180 1.00 0.00 C ATOM 843 C LYS A 60 -5.615 -0.633 4.683 1.00 0.00 C ATOM 844 O LYS A 60 -6.228 -1.336 5.485 1.00 0.00 O ATOM 845 CB LYS A 60 -3.089 -0.496 5.033 1.00 0.00 C ATOM 846 CG LYS A 60 -3.095 -1.077 6.459 1.00 0.00 C ATOM 847 CD LYS A 60 -1.961 -0.513 7.322 1.00 0.00 C ATOM 848 CE LYS A 60 -1.893 -1.185 8.697 1.00 0.00 C ATOM 849 NZ LYS A 60 -3.050 -0.824 9.556 1.00 0.00 N ATOM 0 H LYS A 60 -3.344 0.005 2.608 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.222 -2.155 4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.134 -0.715 4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.180 0.589 5.082 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.052 -0.860 6.933 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.004 -2.162 6.407 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.011 -0.649 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.103 0.560 7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.861 -2.267 8.569 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.968 -0.895 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.936 -1.260 10.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.097 0.210 9.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.928 -1.168 9.118 1.00 0.00 H new ATOM 863 N ASP A 61 -6.131 0.487 4.174 1.00 0.00 N ATOM 864 CA ASP A 61 -7.481 0.985 4.475 1.00 0.00 C ATOM 865 C ASP A 61 -8.607 0.155 3.800 1.00 0.00 C ATOM 866 O ASP A 61 -9.782 0.283 4.161 1.00 0.00 O ATOM 867 CB ASP A 61 -7.550 2.469 4.077 1.00 0.00 C ATOM 868 CG ASP A 61 -8.867 3.139 4.495 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.137 3.254 5.716 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.629 3.588 3.605 1.00 0.00 O ATOM 0 H ASP A 61 -5.616 1.087 3.529 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.658 0.876 5.545 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.716 3.002 4.534 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.430 2.556 2.997 1.00 0.00 H new ATOM 875 N GLY A 62 -8.268 -0.713 2.838 1.00 0.00 N ATOM 876 CA GLY A 62 -9.220 -1.526 2.068 1.00 0.00 C ATOM 877 C GLY A 62 -9.854 -0.804 0.866 1.00 0.00 C ATOM 878 O GLY A 62 -10.795 -1.323 0.261 1.00 0.00 O ATOM 0 H GLY A 62 -7.298 -0.874 2.566 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.708 -2.419 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.015 -1.860 2.735 1.00 0.00 H new ATOM 882 N GLY A 63 -9.348 0.382 0.504 1.00 0.00 N ATOM 883 CA GLY A 63 -9.741 1.138 -0.692 1.00 0.00 C ATOM 884 C GLY A 63 -9.074 0.652 -1.991 1.00 0.00 C ATOM 885 O GLY A 63 -9.445 1.107 -3.079 1.00 0.00 O ATOM 0 H GLY A 63 -8.631 0.857 1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.823 1.077 -0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.495 2.189 -0.541 1.00 0.00 H new ATOM 889 N LEU A 64 -8.104 -0.263 -1.892 1.00 0.00 N ATOM 890 CA LEU A 64 -7.335 -0.839 -3.006 1.00 0.00 C ATOM 891 C LEU A 64 -7.149 -2.358 -2.815 1.00 0.00 C ATOM 892 O LEU A 64 -6.904 -2.827 -1.699 1.00 0.00 O ATOM 893 CB LEU A 64 -5.983 -0.092 -3.066 1.00 0.00 C ATOM 894 CG LEU A 64 -5.155 -0.304 -4.341 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.769 0.427 -5.535 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.750 0.258 -4.147 1.00 0.00 C ATOM 0 H LEU A 64 -7.818 -0.642 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.865 -0.715 -3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -6.174 0.975 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.382 -0.400 -2.210 1.00 0.00 H new ATOM 0 HG LEU A 64 -5.133 -1.377 -4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -5.157 0.255 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.777 0.052 -5.712 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.811 1.496 -5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.168 0.104 -5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.811 1.325 -3.932 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.265 -0.253 -3.315 1.00 0.00 H new ATOM 908 N ASP A 65 -7.231 -3.124 -3.904 1.00 0.00 N ATOM 909 CA ASP A 65 -6.968 -4.573 -3.920 1.00 0.00 C ATOM 910 C ASP A 65 -5.467 -4.874 -4.046 1.00 0.00 C ATOM 911 O ASP A 65 -4.709 -4.079 -4.609 1.00 0.00 O ATOM 912 CB ASP A 65 -7.767 -5.268 -5.036 1.00 0.00 C ATOM 913 CG ASP A 65 -9.253 -4.873 -5.033 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.032 -5.416 -4.210 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.662 -4.037 -5.877 1.00 0.00 O ATOM 0 H ASP A 65 -7.486 -2.753 -4.819 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.303 -4.976 -2.964 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.330 -5.016 -6.002 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.682 -6.348 -4.920 1.00 0.00 H new ATOM 920 N ARG A 66 -5.030 -6.047 -3.564 1.00 0.00 N ATOM 921 CA ARG A 66 -3.612 -6.461 -3.600 1.00 0.00 C ATOM 922 C ARG A 66 -3.054 -6.522 -5.027 1.00 0.00 C ATOM 923 O ARG A 66 -1.934 -6.071 -5.267 1.00 0.00 O ATOM 924 CB ARG A 66 -3.455 -7.812 -2.878 1.00 0.00 C ATOM 925 CG ARG A 66 -1.971 -8.123 -2.629 1.00 0.00 C ATOM 926 CD ARG A 66 -1.742 -9.455 -1.913 1.00 0.00 C ATOM 927 NE ARG A 66 -2.143 -9.398 -0.492 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.519 -9.981 0.510 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.481 -10.743 0.348 1.00 0.00 N ATOM 930 NH2 ARG A 66 -1.903 -9.822 1.741 1.00 0.00 N ATOM 0 H ARG A 66 -5.647 -6.738 -3.137 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.025 -5.704 -3.080 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -3.991 -7.788 -1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -3.903 -8.605 -3.477 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.445 -8.137 -3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.534 -7.320 -2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -2.307 -10.239 -2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.689 -9.727 -1.981 1.00 0.00 H new ATOM 0 HE ARG A 66 -2.979 -8.858 -0.267 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.114 -10.913 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.032 -11.172 1.157 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.708 -9.232 1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.399 -10.287 2.496 1.00 0.00 H new ATOM 944 N ALA A 67 -3.849 -7.008 -5.979 1.00 0.00 N ATOM 945 CA ALA A 67 -3.473 -7.086 -7.394 1.00 0.00 C ATOM 946 C ALA A 67 -3.185 -5.696 -8.001 1.00 0.00 C ATOM 947 O ALA A 67 -2.208 -5.529 -8.737 1.00 0.00 O ATOM 948 CB ALA A 67 -4.606 -7.804 -8.143 1.00 0.00 C ATOM 0 H ALA A 67 -4.786 -7.364 -5.789 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.543 -7.646 -7.491 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.354 -7.877 -9.201 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.737 -8.805 -7.731 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.532 -7.240 -8.029 1.00 0.00 H new ATOM 954 N ALA A 68 -3.993 -4.691 -7.650 1.00 0.00 N ATOM 955 CA ALA A 68 -3.784 -3.302 -8.060 1.00 0.00 C ATOM 956 C ALA A 68 -2.591 -2.666 -7.321 1.00 0.00 C ATOM 957 O ALA A 68 -1.769 -2.000 -7.953 1.00 0.00 O ATOM 958 CB ALA A 68 -5.091 -2.528 -7.841 1.00 0.00 C ATOM 0 H ALA A 68 -4.819 -4.822 -7.067 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.526 -3.264 -9.118 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.954 -1.489 -8.142 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.884 -2.977 -8.439 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.365 -2.567 -6.787 1.00 0.00 H new ATOM 964 N ALA A 69 -2.434 -2.923 -6.017 1.00 0.00 N ATOM 965 CA ALA A 69 -1.298 -2.447 -5.235 1.00 0.00 C ATOM 966 C ALA A 69 0.035 -2.928 -5.832 1.00 0.00 C ATOM 967 O ALA A 69 0.899 -2.110 -6.149 1.00 0.00 O ATOM 968 CB ALA A 69 -1.469 -2.885 -3.774 1.00 0.00 C ATOM 0 H ALA A 69 -3.101 -3.473 -5.475 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.271 -1.358 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.622 -2.531 -3.187 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.390 -2.463 -3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.516 -3.973 -3.723 1.00 0.00 H new ATOM 974 N GLN A 70 0.178 -4.230 -6.089 1.00 0.00 N ATOM 975 CA GLN A 70 1.382 -4.823 -6.687 1.00 0.00 C ATOM 976 C GLN A 70 1.715 -4.227 -8.065 1.00 0.00 C ATOM 977 O GLN A 70 2.873 -3.910 -8.334 1.00 0.00 O ATOM 978 CB GLN A 70 1.198 -6.345 -6.821 1.00 0.00 C ATOM 979 CG GLN A 70 1.220 -7.075 -5.474 1.00 0.00 C ATOM 980 CD GLN A 70 0.877 -8.562 -5.581 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.272 -9.049 -6.530 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.223 -9.350 -4.589 1.00 0.00 N ATOM 0 H GLN A 70 -0.550 -4.915 -5.885 1.00 0.00 H new ATOM 0 HA GLN A 70 2.215 -4.595 -6.022 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.251 -6.548 -7.322 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.987 -6.746 -7.457 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.209 -6.969 -5.028 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.513 -6.595 -4.798 1.00 0.00 H new ATOM 0 HE21 GLN A 70 1.727 -8.970 -3.788 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.988 -10.342 -4.620 1.00 0.00 H new ATOM 991 N ALA A 71 0.707 -4.018 -8.920 1.00 0.00 N ATOM 992 CA ALA A 71 0.881 -3.451 -10.260 1.00 0.00 C ATOM 993 C ALA A 71 1.411 -2.003 -10.239 1.00 0.00 C ATOM 994 O ALA A 71 2.191 -1.602 -11.102 1.00 0.00 O ATOM 995 CB ALA A 71 -0.479 -3.506 -10.964 1.00 0.00 C ATOM 0 H ALA A 71 -0.263 -4.241 -8.697 1.00 0.00 H new ATOM 0 HA ALA A 71 1.632 -4.036 -10.791 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.386 -3.091 -11.967 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.813 -4.541 -11.029 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.206 -2.925 -10.397 1.00 0.00 H new ATOM 1001 N LEU A 72 0.992 -1.222 -9.241 1.00 0.00 N ATOM 1002 CA LEU A 72 1.314 0.201 -9.089 1.00 0.00 C ATOM 1003 C LEU A 72 2.619 0.424 -8.314 1.00 0.00 C ATOM 1004 O LEU A 72 3.382 1.335 -8.630 1.00 0.00 O ATOM 1005 CB LEU A 72 0.103 0.884 -8.429 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.167 0.853 -9.304 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -2.379 1.305 -8.504 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -0.994 1.739 -10.533 1.00 0.00 C ATOM 0 H LEU A 72 0.399 -1.574 -8.490 1.00 0.00 H new ATOM 0 HA LEU A 72 1.497 0.649 -10.066 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.107 0.395 -7.478 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.356 1.920 -8.205 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.327 -0.174 -9.632 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -3.265 1.276 -9.138 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.521 0.640 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.221 2.323 -8.148 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -1.900 1.704 -11.137 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.808 2.766 -10.218 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.150 1.382 -11.123 1.00 0.00 H new ATOM 1020 N LEU A 73 2.917 -0.460 -7.359 1.00 0.00 N ATOM 1021 CA LEU A 73 4.202 -0.530 -6.644 1.00 0.00 C ATOM 1022 C LEU A 73 5.358 -0.955 -7.565 1.00 0.00 C ATOM 1023 O LEU A 73 6.472 -0.438 -7.435 1.00 0.00 O ATOM 1024 CB LEU A 73 4.071 -1.484 -5.442 1.00 0.00 C ATOM 1025 CG LEU A 73 3.196 -0.905 -4.311 1.00 0.00 C ATOM 1026 CD1 LEU A 73 2.784 -1.981 -3.307 1.00 0.00 C ATOM 1027 CD2 LEU A 73 3.880 0.226 -3.549 1.00 0.00 C ATOM 0 H LEU A 73 2.253 -1.170 -7.050 1.00 0.00 H new ATOM 0 HA LEU A 73 4.445 0.470 -6.285 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.643 -2.428 -5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.064 -1.705 -5.050 1.00 0.00 H new ATOM 0 HG LEU A 73 2.314 -0.505 -4.811 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.169 -1.534 -2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.214 -2.757 -3.818 1.00 0.00 H new ATOM 0 HD13 LEU A 73 3.675 -2.421 -2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.215 0.592 -2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.801 -0.144 -3.099 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.113 1.039 -4.237 1.00 0.00 H new ATOM 1039 N ALA A 74 5.090 -1.846 -8.526 1.00 0.00 N ATOM 1040 CA ALA A 74 6.031 -2.195 -9.587 1.00 0.00 C ATOM 1041 C ALA A 74 6.085 -1.161 -10.741 1.00 0.00 C ATOM 1042 O ALA A 74 7.012 -1.196 -11.556 1.00 0.00 O ATOM 1043 CB ALA A 74 5.676 -3.597 -10.091 1.00 0.00 C ATOM 0 H ALA A 74 4.204 -2.348 -8.586 1.00 0.00 H new ATOM 0 HA ALA A 74 7.039 -2.184 -9.171 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.365 -3.883 -10.886 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.754 -4.309 -9.270 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.657 -3.598 -10.477 1.00 0.00 H new ATOM 1049 N GLY A 75 5.096 -0.263 -10.837 1.00 0.00 N ATOM 1050 CA GLY A 75 4.993 0.770 -11.876 1.00 0.00 C ATOM 1051 C GLY A 75 4.504 0.292 -13.253 1.00 0.00 C ATOM 1052 O GLY A 75 4.718 0.977 -14.253 1.00 0.00 O ATOM 0 H GLY A 75 4.322 -0.234 -10.174 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.316 1.548 -11.522 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.973 1.232 -12.000 1.00 0.00 H new