USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=5 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+ 166:sc= 0.834 (180deg=-0.000638) USER MOD Set 1.2: A 57 THR OG1 : rot 86:sc= 1.96 USER MOD Set 2.1: A 26 ASN : amide:sc= -0.074 X(o=-0.074,f=-0.03) USER MOD Set 2.2: A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.964 USER MOD Single : A 32 GLN : amide:sc= -0.0414 X(o=-0.041,f=-0.041) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.409 -9.838 -7.803 1.00 0.00 N ATOM 142 CA GLN A 13 5.089 -10.088 -7.209 1.00 0.00 C ATOM 143 C GLN A 13 5.153 -11.022 -5.988 1.00 0.00 C ATOM 144 O GLN A 13 4.330 -10.893 -5.085 1.00 0.00 O ATOM 145 CB GLN A 13 4.101 -10.586 -8.279 1.00 0.00 C ATOM 146 CG GLN A 13 4.458 -11.947 -8.887 1.00 0.00 C ATOM 147 CD GLN A 13 3.438 -12.374 -9.946 1.00 0.00 C ATOM 148 OE1 GLN A 13 3.646 -12.236 -11.145 1.00 0.00 O ATOM 149 NE2 GLN A 13 2.298 -12.905 -9.549 1.00 0.00 N ATOM 0 HA GLN A 13 4.716 -9.138 -6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.107 -10.649 -7.837 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.048 -9.847 -9.079 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.450 -11.897 -9.335 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.502 -12.699 -8.099 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.111 -13.026 -8.554 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.603 -13.195 -10.237 1.00 0.00 H new ATOM 158 N ALA A 14 6.150 -11.916 -5.919 1.00 0.00 N ATOM 159 CA ALA A 14 6.340 -12.827 -4.792 1.00 0.00 C ATOM 160 C ALA A 14 6.950 -12.129 -3.554 1.00 0.00 C ATOM 161 O ALA A 14 6.593 -12.449 -2.419 1.00 0.00 O ATOM 162 CB ALA A 14 7.195 -14.007 -5.266 1.00 0.00 C ATOM 0 H ALA A 14 6.851 -12.024 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 14 5.366 -13.188 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.349 -14.700 -4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.685 -14.522 -6.081 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.160 -13.640 -5.616 1.00 0.00 H new ATOM 168 N ASP A 15 7.831 -11.149 -3.769 1.00 0.00 N ATOM 169 CA ASP A 15 8.413 -10.306 -2.716 1.00 0.00 C ATOM 170 C ASP A 15 7.416 -9.264 -2.194 1.00 0.00 C ATOM 171 O ASP A 15 7.340 -9.005 -0.989 1.00 0.00 O ATOM 172 CB ASP A 15 9.698 -9.656 -3.247 1.00 0.00 C ATOM 173 CG ASP A 15 10.434 -8.849 -2.166 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.054 -9.463 -1.264 1.00 0.00 O ATOM 175 OD2 ASP A 15 10.421 -7.594 -2.226 1.00 0.00 O ATOM 0 H ASP A 15 8.169 -10.912 -4.702 1.00 0.00 H new ATOM 0 HA ASP A 15 8.661 -10.933 -1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.361 -10.430 -3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.452 -9.000 -4.082 1.00 0.00 H new ATOM 180 N LEU A 16 6.599 -8.737 -3.104 1.00 0.00 N ATOM 181 CA LEU A 16 5.493 -7.834 -2.793 1.00 0.00 C ATOM 182 C LEU A 16 4.414 -8.541 -1.965 1.00 0.00 C ATOM 183 O LEU A 16 4.045 -8.036 -0.907 1.00 0.00 O ATOM 184 CB LEU A 16 4.904 -7.259 -4.088 1.00 0.00 C ATOM 185 CG LEU A 16 5.815 -6.260 -4.825 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.292 -6.043 -6.246 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.851 -4.909 -4.125 1.00 0.00 C ATOM 0 H LEU A 16 6.690 -8.931 -4.101 1.00 0.00 H new ATOM 0 HA LEU A 16 5.879 -7.012 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.672 -8.083 -4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.961 -6.765 -3.853 1.00 0.00 H new ATOM 0 HG LEU A 16 6.820 -6.681 -4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.937 -5.336 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.288 -6.993 -6.781 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.278 -5.646 -6.204 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.504 -4.232 -4.675 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.845 -4.492 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.230 -5.035 -3.111 1.00 0.00 H new ATOM 199 N ASP A 17 3.944 -9.722 -2.383 1.00 0.00 N ATOM 200 CA ASP A 17 2.897 -10.488 -1.688 1.00 0.00 C ATOM 201 C ASP A 17 3.246 -10.792 -0.219 1.00 0.00 C ATOM 202 O ASP A 17 2.388 -10.686 0.661 1.00 0.00 O ATOM 203 CB ASP A 17 2.657 -11.793 -2.452 1.00 0.00 C ATOM 204 CG ASP A 17 1.480 -12.592 -1.882 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.320 -12.148 -2.071 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.698 -13.659 -1.258 1.00 0.00 O ATOM 0 H ASP A 17 4.285 -10.182 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 17 1.995 -9.877 -1.668 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.466 -11.567 -3.501 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.559 -12.404 -2.416 1.00 0.00 H new ATOM 211 N ALA A 18 4.519 -11.087 0.059 1.00 0.00 N ATOM 212 CA ALA A 18 5.020 -11.328 1.412 1.00 0.00 C ATOM 213 C ALA A 18 4.969 -10.060 2.295 1.00 0.00 C ATOM 214 O ALA A 18 4.489 -10.103 3.434 1.00 0.00 O ATOM 215 CB ALA A 18 6.448 -11.871 1.291 1.00 0.00 C ATOM 0 H ALA A 18 5.239 -11.166 -0.660 1.00 0.00 H new ATOM 0 HA ALA A 18 4.379 -12.055 1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.850 -12.061 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.437 -12.800 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.074 -11.139 0.780 1.00 0.00 H new ATOM 221 N LEU A 19 5.411 -8.922 1.757 1.00 0.00 N ATOM 222 CA LEU A 19 5.435 -7.620 2.439 1.00 0.00 C ATOM 223 C LEU A 19 4.022 -7.012 2.611 1.00 0.00 C ATOM 224 O LEU A 19 3.730 -6.385 3.630 1.00 0.00 O ATOM 225 CB LEU A 19 6.420 -6.733 1.648 1.00 0.00 C ATOM 226 CG LEU A 19 6.618 -5.307 2.209 1.00 0.00 C ATOM 227 CD1 LEU A 19 8.074 -4.863 2.071 1.00 0.00 C ATOM 228 CD2 LEU A 19 5.760 -4.299 1.444 1.00 0.00 C ATOM 0 H LEU A 19 5.774 -8.876 0.805 1.00 0.00 H new ATOM 0 HA LEU A 19 5.781 -7.717 3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.389 -7.232 1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.068 -6.656 0.619 1.00 0.00 H new ATOM 0 HG LEU A 19 6.328 -5.337 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.187 -3.856 2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.717 -5.548 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.358 -4.867 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.916 -3.302 1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.043 -4.305 0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.709 -4.571 1.538 1.00 0.00 H new ATOM 240 N LEU A 20 3.118 -7.267 1.660 1.00 0.00 N ATOM 241 CA LEU A 20 1.711 -6.861 1.694 1.00 0.00 C ATOM 242 C LEU A 20 0.893 -7.686 2.709 1.00 0.00 C ATOM 243 O LEU A 20 0.074 -7.121 3.430 1.00 0.00 O ATOM 244 CB LEU A 20 1.129 -6.984 0.277 1.00 0.00 C ATOM 245 CG LEU A 20 1.678 -5.935 -0.724 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.346 -6.350 -2.154 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.070 -4.548 -0.500 1.00 0.00 C ATOM 0 H LEU A 20 3.357 -7.782 0.813 1.00 0.00 H new ATOM 0 HA LEU A 20 1.651 -5.825 2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.341 -7.982 -0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.045 -6.887 0.331 1.00 0.00 H new ATOM 0 HG LEU A 20 2.755 -5.888 -0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.736 -5.606 -2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.800 -7.318 -2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.265 -6.423 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.485 -3.847 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.012 -4.600 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.303 -4.207 0.509 1.00 0.00 H new ATOM 259 N SER A 21 1.154 -8.993 2.851 1.00 0.00 N ATOM 260 CA SER A 21 0.575 -9.791 3.952 1.00 0.00 C ATOM 261 C SER A 21 1.086 -9.347 5.324 1.00 0.00 C ATOM 262 O SER A 21 0.314 -9.320 6.285 1.00 0.00 O ATOM 263 CB SER A 21 0.850 -11.282 3.768 1.00 0.00 C ATOM 264 OG SER A 21 0.009 -11.806 2.751 1.00 0.00 O ATOM 0 H SER A 21 1.759 -9.522 2.223 1.00 0.00 H new ATOM 0 HA SER A 21 -0.500 -9.618 3.915 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.896 -11.438 3.503 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.676 -11.811 4.705 1.00 0.00 H new ATOM 0 HG SER A 21 0.191 -12.762 2.636 1.00 0.00 H new ATOM 270 N ALA A 22 2.353 -8.931 5.420 1.00 0.00 N ATOM 271 CA ALA A 22 2.932 -8.421 6.659 1.00 0.00 C ATOM 272 C ALA A 22 2.339 -7.063 7.077 1.00 0.00 C ATOM 273 O ALA A 22 2.045 -6.868 8.258 1.00 0.00 O ATOM 274 CB ALA A 22 4.461 -8.389 6.507 1.00 0.00 C ATOM 0 H ALA A 22 3.005 -8.940 4.636 1.00 0.00 H new ATOM 0 HA ALA A 22 2.674 -9.092 7.479 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.910 -8.010 7.425 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.828 -9.397 6.312 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.730 -7.738 5.676 1.00 0.00 H new ATOM 280 N VAL A 23 2.102 -6.124 6.150 1.00 0.00 N ATOM 281 CA VAL A 23 1.587 -4.779 6.513 1.00 0.00 C ATOM 282 C VAL A 23 0.087 -4.788 6.857 1.00 0.00 C ATOM 283 O VAL A 23 -0.346 -4.021 7.721 1.00 0.00 O ATOM 284 CB VAL A 23 1.949 -3.736 5.436 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.144 -3.954 4.170 1.00 0.00 C ATOM 286 CG2 VAL A 23 1.771 -2.288 5.899 1.00 0.00 C ATOM 0 H VAL A 23 2.254 -6.260 5.151 1.00 0.00 H new ATOM 0 HA VAL A 23 2.090 -4.478 7.432 1.00 0.00 H new ATOM 0 HB VAL A 23 3.010 -3.888 5.237 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.421 -3.204 3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.350 -4.948 3.774 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.081 -3.867 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.044 -1.611 5.090 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.730 -2.120 6.177 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.411 -2.100 6.761 1.00 0.00 H new ATOM 296 N ARG A 24 -0.707 -5.686 6.255 1.00 0.00 N ATOM 297 CA ARG A 24 -2.159 -5.817 6.514 1.00 0.00 C ATOM 298 C ARG A 24 -2.500 -6.334 7.917 1.00 0.00 C ATOM 299 O ARG A 24 -3.529 -5.944 8.468 1.00 0.00 O ATOM 300 CB ARG A 24 -2.820 -6.691 5.428 1.00 0.00 C ATOM 301 CG ARG A 24 -3.632 -5.862 4.423 1.00 0.00 C ATOM 302 CD ARG A 24 -4.951 -5.372 5.038 1.00 0.00 C ATOM 303 NE ARG A 24 -5.745 -4.589 4.073 1.00 0.00 N ATOM 304 CZ ARG A 24 -7.031 -4.312 4.158 1.00 0.00 C ATOM 305 NH1 ARG A 24 -7.783 -4.736 5.138 1.00 0.00 N ATOM 306 NH2 ARG A 24 -7.592 -3.589 3.236 1.00 0.00 N ATOM 0 H ARG A 24 -0.360 -6.352 5.565 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.567 -4.807 6.469 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.049 -7.249 4.896 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.473 -7.423 5.903 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.042 -5.006 4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.842 -6.463 3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.534 -6.228 5.379 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.739 -4.761 5.915 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.250 -4.226 3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.379 -5.307 5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.774 -4.496 5.161 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.038 -3.240 2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.587 -3.370 3.294 1.00 0.00 H new ATOM 320 N ASP A 25 -1.628 -7.149 8.514 1.00 0.00 N ATOM 321 CA ASP A 25 -1.721 -7.599 9.920 1.00 0.00 C ATOM 322 C ASP A 25 -0.819 -6.762 10.866 1.00 0.00 C ATOM 323 O ASP A 25 -0.608 -7.116 12.028 1.00 0.00 O ATOM 324 CB ASP A 25 -1.437 -9.112 9.984 1.00 0.00 C ATOM 325 CG ASP A 25 -1.833 -9.754 11.327 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.943 -9.477 11.843 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.047 -10.577 11.853 1.00 0.00 O ATOM 0 H ASP A 25 -0.815 -7.528 8.029 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.734 -7.430 10.286 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.977 -9.610 9.179 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.375 -9.282 9.808 1.00 0.00 H new ATOM 332 N ASN A 26 -0.272 -5.649 10.356 1.00 0.00 N ATOM 333 CA ASN A 26 0.653 -4.713 11.008 1.00 0.00 C ATOM 334 C ASN A 26 1.895 -5.377 11.645 1.00 0.00 C ATOM 335 O ASN A 26 2.413 -4.933 12.675 1.00 0.00 O ATOM 336 CB ASN A 26 -0.112 -3.717 11.898 1.00 0.00 C ATOM 337 CG ASN A 26 0.708 -2.514 12.360 1.00 0.00 C ATOM 338 OD1 ASN A 26 0.543 -2.018 13.467 1.00 0.00 O ATOM 339 ND2 ASN A 26 1.579 -1.955 11.543 1.00 0.00 N ATOM 0 H ASN A 26 -0.482 -5.358 9.401 1.00 0.00 H new ATOM 0 HA ASN A 26 1.116 -4.112 10.226 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.983 -3.357 11.351 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -0.483 -4.246 12.776 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.098 -1.128 11.839 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.734 -2.350 10.615 1.00 0.00 H new ATOM 346 N ARG A 27 2.407 -6.425 10.989 1.00 0.00 N ATOM 347 CA ARG A 27 3.775 -6.940 11.188 1.00 0.00 C ATOM 348 C ARG A 27 4.802 -6.050 10.474 1.00 0.00 C ATOM 349 O ARG A 27 5.936 -5.929 10.936 1.00 0.00 O ATOM 350 CB ARG A 27 3.875 -8.409 10.730 1.00 0.00 C ATOM 351 CG ARG A 27 2.756 -9.334 11.238 1.00 0.00 C ATOM 352 CD ARG A 27 2.632 -9.369 12.767 1.00 0.00 C ATOM 353 NE ARG A 27 1.398 -10.067 13.165 1.00 0.00 N ATOM 354 CZ ARG A 27 1.018 -10.431 14.372 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.771 -10.290 15.431 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.163 -10.948 14.519 1.00 0.00 N ATOM 0 H ARG A 27 1.878 -6.950 10.293 1.00 0.00 H new ATOM 0 HA ARG A 27 4.005 -6.912 12.253 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.877 -8.433 9.640 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.833 -8.811 11.059 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.807 -9.009 10.813 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.939 -10.345 10.874 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.498 -9.873 13.197 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.626 -8.353 13.161 1.00 0.00 H new ATOM 0 HE ARG A 27 0.755 -10.298 12.408 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.701 -9.881 15.344 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.428 -10.589 16.344 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.773 -11.064 13.710 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.481 -11.238 15.444 1.00 0.00 H new ATOM 370 N LEU A 28 4.374 -5.378 9.399 1.00 0.00 N ATOM 371 CA LEU A 28 5.041 -4.248 8.748 1.00 0.00 C ATOM 372 C LEU A 28 4.185 -2.972 8.935 1.00 0.00 C ATOM 373 O LEU A 28 2.999 -3.059 9.262 1.00 0.00 O ATOM 374 CB LEU A 28 5.280 -4.638 7.268 1.00 0.00 C ATOM 375 CG LEU A 28 6.646 -4.337 6.633 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.903 -2.848 6.534 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.838 -4.918 7.402 1.00 0.00 C ATOM 0 H LEU A 28 3.500 -5.624 8.934 1.00 0.00 H new ATOM 0 HA LEU A 28 6.011 -4.022 9.191 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.103 -5.710 7.177 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.520 -4.137 6.668 1.00 0.00 H new ATOM 0 HG LEU A 28 6.579 -4.808 5.652 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.879 -2.677 6.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.131 -2.386 5.920 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.885 -2.409 7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.764 -4.660 6.887 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.857 -4.505 8.411 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.743 -6.002 7.456 1.00 0.00 H new ATOM 389 N SER A 29 4.762 -1.788 8.729 1.00 0.00 N ATOM 390 CA SER A 29 4.081 -0.481 8.788 1.00 0.00 C ATOM 391 C SER A 29 4.204 0.273 7.460 1.00 0.00 C ATOM 392 O SER A 29 5.124 0.013 6.688 1.00 0.00 O ATOM 393 CB SER A 29 4.618 0.360 9.954 1.00 0.00 C ATOM 394 OG SER A 29 4.310 -0.254 11.199 1.00 0.00 O ATOM 0 H SER A 29 5.754 -1.703 8.508 1.00 0.00 H new ATOM 0 HA SER A 29 3.021 -0.664 8.963 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.697 0.477 9.858 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.184 1.359 9.918 1.00 0.00 H new ATOM 0 HG SER A 29 4.661 0.295 11.930 1.00 0.00 H new ATOM 400 N ILE A 30 3.304 1.226 7.189 1.00 0.00 N ATOM 401 CA ILE A 30 3.209 1.960 5.909 1.00 0.00 C ATOM 402 C ILE A 30 4.554 2.591 5.525 1.00 0.00 C ATOM 403 O ILE A 30 5.028 2.419 4.405 1.00 0.00 O ATOM 404 CB ILE A 30 2.111 3.050 6.029 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.712 2.503 6.397 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.026 3.911 4.754 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.066 1.590 5.351 1.00 0.00 C ATOM 0 H ILE A 30 2.601 1.520 7.867 1.00 0.00 H new ATOM 0 HA ILE A 30 2.943 1.257 5.120 1.00 0.00 H new ATOM 0 HB ILE A 30 2.427 3.674 6.865 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.791 1.953 7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.047 3.347 6.578 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.247 4.663 4.874 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.983 4.404 4.583 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.788 3.275 3.901 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.911 1.262 5.707 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.054 2.136 4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.702 0.721 5.184 1.00 0.00 H new ATOM 419 N GLU A 31 5.212 3.278 6.462 1.00 0.00 N ATOM 420 CA GLU A 31 6.487 3.964 6.191 1.00 0.00 C ATOM 421 C GLU A 31 7.677 2.989 6.103 1.00 0.00 C ATOM 422 O GLU A 31 8.616 3.225 5.343 1.00 0.00 O ATOM 423 CB GLU A 31 6.752 5.046 7.251 1.00 0.00 C ATOM 424 CG GLU A 31 5.703 6.163 7.202 1.00 0.00 C ATOM 425 CD GLU A 31 6.042 7.273 8.218 1.00 0.00 C ATOM 426 OE1 GLU A 31 5.599 7.189 9.391 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.743 8.246 7.849 1.00 0.00 O ATOM 0 H GLU A 31 4.884 3.377 7.423 1.00 0.00 H new ATOM 0 HA GLU A 31 6.392 4.437 5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.752 4.591 8.242 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.743 5.472 7.095 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.659 6.584 6.197 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.717 5.753 7.419 1.00 0.00 H new ATOM 434 N GLN A 32 7.622 1.854 6.815 1.00 0.00 N ATOM 435 CA GLN A 32 8.629 0.801 6.738 1.00 0.00 C ATOM 436 C GLN A 32 8.508 0.021 5.415 1.00 0.00 C ATOM 437 O GLN A 32 9.509 -0.391 4.832 1.00 0.00 O ATOM 438 CB GLN A 32 8.455 -0.111 7.964 1.00 0.00 C ATOM 439 CG GLN A 32 8.846 0.539 9.298 1.00 0.00 C ATOM 440 CD GLN A 32 10.346 0.815 9.389 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.815 1.940 9.258 1.00 0.00 O ATOM 442 NE2 GLN A 32 11.164 -0.193 9.613 1.00 0.00 N ATOM 0 H GLN A 32 6.865 1.645 7.466 1.00 0.00 H new ATOM 0 HA GLN A 32 9.631 1.230 6.748 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.414 -0.429 8.020 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.056 -1.009 7.822 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.299 1.474 9.419 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.548 -0.113 10.119 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.792 -1.136 9.725 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.169 -0.030 9.675 1.00 0.00 H new ATOM 451 N ALA A 33 7.298 -0.133 4.873 1.00 0.00 N ATOM 452 CA ALA A 33 7.070 -0.762 3.578 1.00 0.00 C ATOM 453 C ALA A 33 7.647 0.081 2.432 1.00 0.00 C ATOM 454 O ALA A 33 8.263 -0.468 1.523 1.00 0.00 O ATOM 455 CB ALA A 33 5.566 -1.013 3.421 1.00 0.00 C ATOM 0 H ALA A 33 6.441 0.181 5.329 1.00 0.00 H new ATOM 0 HA ALA A 33 7.594 -1.716 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.374 -1.484 2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.221 -1.669 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.031 -0.065 3.474 1.00 0.00 H new ATOM 461 N VAL A 34 7.534 1.414 2.499 1.00 0.00 N ATOM 462 CA VAL A 34 8.036 2.331 1.462 1.00 0.00 C ATOM 463 C VAL A 34 9.565 2.360 1.463 1.00 0.00 C ATOM 464 O VAL A 34 10.166 2.367 0.389 1.00 0.00 O ATOM 465 CB VAL A 34 7.425 3.736 1.652 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.025 4.776 0.699 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.909 3.705 1.407 1.00 0.00 C ATOM 0 H VAL A 34 7.088 1.893 3.281 1.00 0.00 H new ATOM 0 HA VAL A 34 7.725 1.969 0.482 1.00 0.00 H new ATOM 0 HB VAL A 34 7.652 4.022 2.679 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.558 5.745 0.877 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.098 4.853 0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.846 4.471 -0.332 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.497 4.705 1.546 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.712 3.370 0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.440 3.019 2.112 1.00 0.00 H new ATOM 477 N THR A 35 10.210 2.310 2.638 1.00 0.00 N ATOM 478 CA THR A 35 11.680 2.345 2.710 1.00 0.00 C ATOM 479 C THR A 35 12.349 1.047 2.228 1.00 0.00 C ATOM 480 O THR A 35 13.456 1.085 1.685 1.00 0.00 O ATOM 481 CB THR A 35 12.190 2.797 4.097 1.00 0.00 C ATOM 482 OG1 THR A 35 13.471 3.381 3.984 1.00 0.00 O ATOM 483 CG2 THR A 35 12.312 1.689 5.143 1.00 0.00 C ATOM 0 H THR A 35 9.744 2.246 3.543 1.00 0.00 H new ATOM 0 HA THR A 35 11.990 3.110 1.998 1.00 0.00 H new ATOM 0 HB THR A 35 11.428 3.498 4.437 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.781 3.664 4.870 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.677 2.111 6.079 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.335 1.234 5.307 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.011 0.931 4.790 1.00 0.00 H new ATOM 491 N LEU A 36 11.656 -0.097 2.346 1.00 0.00 N ATOM 492 CA LEU A 36 12.095 -1.388 1.792 1.00 0.00 C ATOM 493 C LEU A 36 11.757 -1.546 0.296 1.00 0.00 C ATOM 494 O LEU A 36 12.521 -2.157 -0.456 1.00 0.00 O ATOM 495 CB LEU A 36 11.483 -2.531 2.630 1.00 0.00 C ATOM 496 CG LEU A 36 11.910 -2.562 4.109 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.257 -3.761 4.801 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.427 -2.642 4.291 1.00 0.00 C ATOM 0 H LEU A 36 10.763 -0.152 2.836 1.00 0.00 H new ATOM 0 HA LEU A 36 13.183 -1.429 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.397 -2.452 2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.753 -3.482 2.171 1.00 0.00 H new ATOM 0 HG LEU A 36 11.579 -1.625 4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.558 -3.785 5.848 1.00 0.00 H new ATOM 0 HD12 LEU A 36 10.173 -3.672 4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.575 -4.681 4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.665 -2.661 5.354 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.803 -3.550 3.819 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.895 -1.773 3.829 1.00 0.00 H new ATOM 686 N ASP A 51 2.268 7.456 -5.419 1.00 0.00 N ATOM 687 CA ASP A 51 3.502 7.083 -4.726 1.00 0.00 C ATOM 688 C ASP A 51 3.282 5.814 -3.877 1.00 0.00 C ATOM 689 O ASP A 51 2.150 5.521 -3.477 1.00 0.00 O ATOM 690 CB ASP A 51 3.935 8.266 -3.855 1.00 0.00 C ATOM 691 CG ASP A 51 5.303 8.047 -3.184 1.00 0.00 C ATOM 692 OD1 ASP A 51 6.336 8.413 -3.794 1.00 0.00 O ATOM 693 OD2 ASP A 51 5.329 7.491 -2.061 1.00 0.00 O ATOM 0 HA ASP A 51 4.287 6.855 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.977 9.166 -4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.182 8.439 -3.086 1.00 0.00 H new ATOM 698 N ALA A 52 4.350 5.082 -3.546 1.00 0.00 N ATOM 699 CA ALA A 52 4.263 3.893 -2.693 1.00 0.00 C ATOM 700 C ALA A 52 3.585 4.176 -1.338 1.00 0.00 C ATOM 701 O ALA A 52 2.833 3.328 -0.850 1.00 0.00 O ATOM 702 CB ALA A 52 5.664 3.290 -2.517 1.00 0.00 C ATOM 0 H ALA A 52 5.296 5.296 -3.861 1.00 0.00 H new ATOM 0 HA ALA A 52 3.621 3.166 -3.190 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.602 2.406 -1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.065 3.011 -3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.321 4.025 -2.052 1.00 0.00 H new ATOM 708 N LYS A 53 3.752 5.383 -0.772 1.00 0.00 N ATOM 709 CA LYS A 53 3.040 5.828 0.439 1.00 0.00 C ATOM 710 C LYS A 53 1.522 5.806 0.258 1.00 0.00 C ATOM 711 O LYS A 53 0.817 5.202 1.063 1.00 0.00 O ATOM 712 CB LYS A 53 3.559 7.225 0.842 1.00 0.00 C ATOM 713 CG LYS A 53 2.817 7.881 2.025 1.00 0.00 C ATOM 714 CD LYS A 53 2.810 7.006 3.285 1.00 0.00 C ATOM 715 CE LYS A 53 2.120 7.664 4.486 1.00 0.00 C ATOM 716 NZ LYS A 53 0.661 7.855 4.260 1.00 0.00 N ATOM 0 H LYS A 53 4.391 6.085 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 53 3.247 5.127 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.616 7.144 1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.489 7.885 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.286 8.838 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.789 8.093 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.309 6.064 3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.838 6.764 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.271 7.048 5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.585 8.630 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.196 8.077 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.513 8.639 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.254 6.983 3.866 1.00 0.00 H new ATOM 730 N GLU A 54 1.010 6.424 -0.805 1.00 0.00 N ATOM 731 CA GLU A 54 -0.428 6.428 -1.110 1.00 0.00 C ATOM 732 C GLU A 54 -0.941 5.009 -1.412 1.00 0.00 C ATOM 733 O GLU A 54 -2.006 4.617 -0.926 1.00 0.00 O ATOM 734 CB GLU A 54 -0.714 7.390 -2.277 1.00 0.00 C ATOM 735 CG GLU A 54 -2.215 7.467 -2.598 1.00 0.00 C ATOM 736 CD GLU A 54 -2.593 8.516 -3.655 1.00 0.00 C ATOM 737 OE1 GLU A 54 -1.717 9.009 -4.407 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.808 8.817 -3.751 1.00 0.00 O ATOM 0 H GLU A 54 1.576 6.937 -1.481 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.968 6.781 -0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.344 8.384 -2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.169 7.060 -3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.550 6.488 -2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.758 7.685 -1.679 1.00 0.00 H new ATOM 745 N ILE A 55 -0.167 4.220 -2.156 1.00 0.00 N ATOM 746 CA ILE A 55 -0.507 2.845 -2.539 1.00 0.00 C ATOM 747 C ILE A 55 -0.654 1.944 -1.300 1.00 0.00 C ATOM 748 O ILE A 55 -1.676 1.268 -1.156 1.00 0.00 O ATOM 749 CB ILE A 55 0.526 2.323 -3.560 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.421 3.098 -4.897 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.317 0.823 -3.810 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.695 3.001 -5.742 1.00 0.00 C ATOM 0 H ILE A 55 0.736 4.524 -2.519 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.481 2.829 -3.028 1.00 0.00 H new ATOM 0 HB ILE A 55 1.521 2.481 -3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.420 2.710 -5.471 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.208 4.146 -4.688 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.053 0.469 -4.532 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.436 0.278 -2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.686 0.656 -4.202 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.562 3.563 -6.666 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.535 3.415 -5.183 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.896 1.956 -5.979 1.00 0.00 H new ATOM 764 N LEU A 56 0.304 1.981 -0.362 1.00 0.00 N ATOM 765 CA LEU A 56 0.198 1.244 0.901 1.00 0.00 C ATOM 766 C LEU A 56 -0.946 1.764 1.774 1.00 0.00 C ATOM 767 O LEU A 56 -1.667 0.960 2.372 1.00 0.00 O ATOM 768 CB LEU A 56 1.525 1.307 1.692 1.00 0.00 C ATOM 769 CG LEU A 56 2.530 0.161 1.478 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.898 -1.227 1.603 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.265 0.257 0.153 1.00 0.00 C ATOM 0 H LEU A 56 1.166 2.518 -0.458 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.017 0.207 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.023 2.244 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.283 1.349 2.754 1.00 0.00 H new ATOM 0 HG LEU A 56 3.251 0.284 2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.660 -1.990 1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.473 -1.345 2.600 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.111 -1.337 0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.959 -0.578 0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.546 0.224 -0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.819 1.195 0.111 1.00 0.00 H new ATOM 783 N THR A 57 -1.155 3.082 1.841 1.00 0.00 N ATOM 784 CA THR A 57 -2.227 3.685 2.649 1.00 0.00 C ATOM 785 C THR A 57 -3.605 3.218 2.165 1.00 0.00 C ATOM 786 O THR A 57 -4.417 2.762 2.973 1.00 0.00 O ATOM 787 CB THR A 57 -2.133 5.221 2.657 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.873 5.636 3.144 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.169 5.871 3.575 1.00 0.00 C ATOM 0 H THR A 57 -0.587 3.764 1.338 1.00 0.00 H new ATOM 0 HA THR A 57 -2.097 3.346 3.677 1.00 0.00 H new ATOM 0 HB THR A 57 -2.301 5.528 1.625 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.225 5.646 2.409 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.056 6.955 3.541 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.171 5.600 3.242 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.019 5.522 4.597 1.00 0.00 H new ATOM 797 N ARG A 58 -3.854 3.248 0.847 1.00 0.00 N ATOM 798 CA ARG A 58 -5.110 2.767 0.241 1.00 0.00 C ATOM 799 C ARG A 58 -5.259 1.248 0.335 1.00 0.00 C ATOM 800 O ARG A 58 -6.363 0.775 0.601 1.00 0.00 O ATOM 801 CB ARG A 58 -5.218 3.235 -1.218 1.00 0.00 C ATOM 802 CG ARG A 58 -5.360 4.759 -1.382 1.00 0.00 C ATOM 803 CD ARG A 58 -5.475 5.113 -2.872 1.00 0.00 C ATOM 804 NE ARG A 58 -5.597 6.567 -3.089 1.00 0.00 N ATOM 805 CZ ARG A 58 -6.684 7.317 -3.071 1.00 0.00 C ATOM 806 NH1 ARG A 58 -7.874 6.841 -2.815 1.00 0.00 N ATOM 807 NH2 ARG A 58 -6.571 8.586 -3.324 1.00 0.00 N ATOM 0 H ARG A 58 -3.187 3.609 0.165 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.929 3.202 0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.333 2.903 -1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.077 2.749 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.241 5.111 -0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.498 5.263 -0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.598 4.740 -3.401 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.343 4.609 -3.298 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.724 7.060 -3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.994 5.848 -2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.683 7.463 -2.813 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.656 8.985 -3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.398 9.183 -3.315 1.00 0.00 H new ATOM 821 N PHE A 59 -4.181 0.473 0.173 1.00 0.00 N ATOM 822 CA PHE A 59 -4.198 -0.985 0.334 1.00 0.00 C ATOM 823 C PHE A 59 -4.584 -1.403 1.763 1.00 0.00 C ATOM 824 O PHE A 59 -5.433 -2.284 1.935 1.00 0.00 O ATOM 825 CB PHE A 59 -2.828 -1.548 -0.063 1.00 0.00 C ATOM 826 CG PHE A 59 -2.647 -3.008 0.280 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.370 -3.995 -0.411 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.793 -3.375 1.337 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.258 -5.346 -0.035 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.674 -4.723 1.700 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.411 -5.709 1.026 1.00 0.00 C ATOM 0 H PHE A 59 -3.264 0.844 -0.076 1.00 0.00 H new ATOM 0 HA PHE A 59 -4.963 -1.400 -0.322 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.688 -1.416 -1.136 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.050 -0.968 0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.013 -3.716 -1.233 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.231 -2.620 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.822 -6.103 -0.561 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.011 -5.005 2.504 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.327 -6.744 1.322 1.00 0.00 H new ATOM 841 N LYS A 60 -4.024 -0.745 2.786 1.00 0.00 N ATOM 842 CA LYS A 60 -4.327 -1.063 4.192 1.00 0.00 C ATOM 843 C LYS A 60 -5.723 -0.576 4.618 1.00 0.00 C ATOM 844 O LYS A 60 -6.402 -1.257 5.386 1.00 0.00 O ATOM 845 CB LYS A 60 -3.201 -0.528 5.100 1.00 0.00 C ATOM 846 CG LYS A 60 -3.274 -1.144 6.508 1.00 0.00 C ATOM 847 CD LYS A 60 -2.191 -0.571 7.423 1.00 0.00 C ATOM 848 CE LYS A 60 -2.325 -1.171 8.828 1.00 0.00 C ATOM 849 NZ LYS A 60 -1.419 -0.489 9.790 1.00 0.00 N ATOM 0 H LYS A 60 -3.355 0.015 2.668 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.362 -2.147 4.302 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.233 -0.753 4.653 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.274 0.557 5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.256 -0.953 6.940 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.160 -2.226 6.440 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.204 -0.792 7.016 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.280 0.514 7.471 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.357 -1.081 9.169 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.092 -2.235 8.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.530 -0.914 10.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.434 -0.597 9.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.659 0.522 9.836 1.00 0.00 H new ATOM 863 N ASP A 61 -6.184 0.553 4.071 1.00 0.00 N ATOM 864 CA ASP A 61 -7.529 1.109 4.311 1.00 0.00 C ATOM 865 C ASP A 61 -8.661 0.341 3.586 1.00 0.00 C ATOM 866 O ASP A 61 -9.823 0.400 4.006 1.00 0.00 O ATOM 867 CB ASP A 61 -7.517 2.590 3.900 1.00 0.00 C ATOM 868 CG ASP A 61 -8.840 3.306 4.219 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.130 3.535 5.421 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.574 3.678 3.271 1.00 0.00 O ATOM 0 H ASP A 61 -5.625 1.121 3.435 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.752 1.002 5.373 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.701 3.098 4.413 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.317 2.664 2.831 1.00 0.00 H new ATOM 875 N GLY A 62 -8.344 -0.387 2.508 1.00 0.00 N ATOM 876 CA GLY A 62 -9.322 -1.080 1.649 1.00 0.00 C ATOM 877 C GLY A 62 -9.834 -0.252 0.458 1.00 0.00 C ATOM 878 O GLY A 62 -10.767 -0.676 -0.228 1.00 0.00 O ATOM 0 H GLY A 62 -7.380 -0.516 2.199 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.867 -1.995 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.174 -1.378 2.260 1.00 0.00 H new ATOM 882 N GLY A 63 -9.216 0.901 0.183 1.00 0.00 N ATOM 883 CA GLY A 63 -9.421 1.688 -1.041 1.00 0.00 C ATOM 884 C GLY A 63 -8.700 1.116 -2.274 1.00 0.00 C ATOM 885 O GLY A 63 -8.921 1.594 -3.391 1.00 0.00 O ATOM 0 H GLY A 63 -8.542 1.325 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.489 1.746 -1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.074 2.707 -0.869 1.00 0.00 H new ATOM 889 N LEU A 64 -7.841 0.104 -2.091 1.00 0.00 N ATOM 890 CA LEU A 64 -7.071 -0.575 -3.140 1.00 0.00 C ATOM 891 C LEU A 64 -7.015 -2.096 -2.905 1.00 0.00 C ATOM 892 O LEU A 64 -6.833 -2.547 -1.772 1.00 0.00 O ATOM 893 CB LEU A 64 -5.657 0.038 -3.164 1.00 0.00 C ATOM 894 CG LEU A 64 -4.846 -0.197 -4.447 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.389 0.642 -5.598 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.403 0.238 -4.223 1.00 0.00 C ATOM 0 H LEU A 64 -7.656 -0.281 -1.165 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.557 -0.431 -4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.745 1.113 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.093 -0.364 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.913 -1.257 -4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.797 0.457 -6.494 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.428 0.371 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.331 1.699 -5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.827 0.071 -5.133 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.378 1.297 -3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -2.970 -0.343 -3.409 1.00 0.00 H new ATOM 908 N ASP A 65 -7.142 -2.890 -3.972 1.00 0.00 N ATOM 909 CA ASP A 65 -6.993 -4.356 -3.943 1.00 0.00 C ATOM 910 C ASP A 65 -5.518 -4.796 -4.042 1.00 0.00 C ATOM 911 O ASP A 65 -4.684 -4.061 -4.571 1.00 0.00 O ATOM 912 CB ASP A 65 -7.825 -5.009 -5.063 1.00 0.00 C ATOM 913 CG ASP A 65 -9.286 -4.527 -5.092 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.101 -5.004 -4.268 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.631 -3.684 -5.955 1.00 0.00 O ATOM 0 H ASP A 65 -7.356 -2.528 -4.902 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.368 -4.696 -2.978 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.359 -4.795 -6.025 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.809 -6.091 -4.935 1.00 0.00 H new ATOM 920 N ARG A 66 -5.192 -6.014 -3.587 1.00 0.00 N ATOM 921 CA ARG A 66 -3.817 -6.554 -3.607 1.00 0.00 C ATOM 922 C ARG A 66 -3.221 -6.610 -5.020 1.00 0.00 C ATOM 923 O ARG A 66 -2.054 -6.265 -5.208 1.00 0.00 O ATOM 924 CB ARG A 66 -3.805 -7.942 -2.934 1.00 0.00 C ATOM 925 CG ARG A 66 -2.370 -8.471 -2.764 1.00 0.00 C ATOM 926 CD ARG A 66 -2.310 -9.834 -2.070 1.00 0.00 C ATOM 927 NE ARG A 66 -2.567 -9.727 -0.617 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.809 -10.204 0.354 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.722 -10.880 0.149 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.128 -10.041 1.603 1.00 0.00 N ATOM 0 H ARG A 66 -5.876 -6.659 -3.192 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.179 -5.872 -3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.289 -7.880 -1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.385 -8.644 -3.534 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.899 -8.548 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.790 -7.751 -2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -3.044 -10.503 -2.520 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.329 -10.281 -2.233 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.415 -9.235 -0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.411 -11.069 -0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.178 -11.223 0.941 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.979 -9.536 1.850 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.527 -10.418 2.336 1.00 0.00 H new ATOM 944 N ALA A 67 -4.015 -6.998 -6.021 1.00 0.00 N ATOM 945 CA ALA A 67 -3.588 -7.058 -7.422 1.00 0.00 C ATOM 946 C ALA A 67 -3.190 -5.671 -7.969 1.00 0.00 C ATOM 947 O ALA A 67 -2.162 -5.535 -8.638 1.00 0.00 O ATOM 948 CB ALA A 67 -4.719 -7.686 -8.241 1.00 0.00 C ATOM 0 H ALA A 67 -4.984 -7.283 -5.880 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.691 -7.673 -7.499 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.423 -7.741 -9.289 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.924 -8.690 -7.869 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.617 -7.075 -8.149 1.00 0.00 H new ATOM 954 N ALA A 68 -3.957 -4.626 -7.630 1.00 0.00 N ATOM 955 CA ALA A 68 -3.641 -3.242 -7.981 1.00 0.00 C ATOM 956 C ALA A 68 -2.442 -2.705 -7.170 1.00 0.00 C ATOM 957 O ALA A 68 -1.572 -2.047 -7.733 1.00 0.00 O ATOM 958 CB ALA A 68 -4.901 -2.390 -7.802 1.00 0.00 C ATOM 0 H ALA A 68 -4.822 -4.723 -7.099 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.331 -3.192 -9.025 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.680 -1.354 -8.060 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.690 -2.766 -8.453 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.231 -2.442 -6.765 1.00 0.00 H new ATOM 964 N ALA A 69 -2.337 -3.035 -5.877 1.00 0.00 N ATOM 965 CA ALA A 69 -1.198 -2.653 -5.040 1.00 0.00 C ATOM 966 C ALA A 69 0.126 -3.209 -5.589 1.00 0.00 C ATOM 967 O ALA A 69 1.086 -2.455 -5.754 1.00 0.00 O ATOM 968 CB ALA A 69 -1.463 -3.115 -3.598 1.00 0.00 C ATOM 0 H ALA A 69 -3.045 -3.577 -5.381 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.093 -1.568 -5.051 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.620 -2.835 -2.966 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.370 -2.640 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.587 -4.198 -3.580 1.00 0.00 H new ATOM 974 N GLN A 70 0.171 -4.496 -5.952 1.00 0.00 N ATOM 975 CA GLN A 70 1.359 -5.106 -6.563 1.00 0.00 C ATOM 976 C GLN A 70 1.717 -4.436 -7.898 1.00 0.00 C ATOM 977 O GLN A 70 2.879 -4.092 -8.118 1.00 0.00 O ATOM 978 CB GLN A 70 1.148 -6.615 -6.781 1.00 0.00 C ATOM 979 CG GLN A 70 1.108 -7.405 -5.465 1.00 0.00 C ATOM 980 CD GLN A 70 0.772 -8.885 -5.648 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.619 -9.417 -6.740 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.668 -9.618 -4.560 1.00 0.00 N ATOM 0 H GLN A 70 -0.610 -5.141 -5.832 1.00 0.00 H new ATOM 0 HA GLN A 70 2.188 -4.956 -5.871 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.215 -6.773 -7.323 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.951 -7.003 -7.408 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.076 -7.319 -4.970 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.370 -6.953 -4.802 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.793 -9.190 -3.643 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.463 -10.614 -4.634 1.00 0.00 H new ATOM 991 N ALA A 71 0.729 -4.201 -8.767 1.00 0.00 N ATOM 992 CA ALA A 71 0.935 -3.575 -10.074 1.00 0.00 C ATOM 993 C ALA A 71 1.527 -2.159 -9.962 1.00 0.00 C ATOM 994 O ALA A 71 2.528 -1.843 -10.604 1.00 0.00 O ATOM 995 CB ALA A 71 -0.415 -3.535 -10.796 1.00 0.00 C ATOM 0 H ALA A 71 -0.244 -4.443 -8.580 1.00 0.00 H new ATOM 0 HA ALA A 71 1.660 -4.164 -10.636 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.290 -3.072 -11.775 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.792 -4.550 -10.920 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.125 -2.954 -10.208 1.00 0.00 H new ATOM 1001 N LEU A 72 0.922 -1.316 -9.119 1.00 0.00 N ATOM 1002 CA LEU A 72 1.283 0.090 -8.942 1.00 0.00 C ATOM 1003 C LEU A 72 2.626 0.258 -8.207 1.00 0.00 C ATOM 1004 O LEU A 72 3.404 1.140 -8.577 1.00 0.00 O ATOM 1005 CB LEU A 72 0.114 0.793 -8.227 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.075 1.213 -9.125 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.492 0.262 -10.241 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.327 1.413 -8.277 1.00 0.00 C ATOM 0 H LEU A 72 0.145 -1.604 -8.524 1.00 0.00 H new ATOM 0 HA LEU A 72 1.442 0.559 -9.913 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.261 0.130 -7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.500 1.683 -7.730 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.690 2.115 -9.602 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.335 0.687 -10.785 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.656 0.115 -10.925 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.783 -0.697 -9.812 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.157 1.708 -8.918 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.575 0.481 -7.768 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.145 2.193 -7.537 1.00 0.00 H new ATOM 1020 N LEU A 73 2.950 -0.612 -7.242 1.00 0.00 N ATOM 1021 CA LEU A 73 4.292 -0.669 -6.637 1.00 0.00 C ATOM 1022 C LEU A 73 5.371 -1.141 -7.625 1.00 0.00 C ATOM 1023 O LEU A 73 6.491 -0.624 -7.607 1.00 0.00 O ATOM 1024 CB LEU A 73 4.281 -1.576 -5.393 1.00 0.00 C ATOM 1025 CG LEU A 73 3.522 -1.029 -4.166 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.651 -1.995 -2.995 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.013 0.353 -3.724 1.00 0.00 C ATOM 0 H LEU A 73 2.295 -1.294 -6.859 1.00 0.00 H new ATOM 0 HA LEU A 73 4.549 0.349 -6.346 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.842 -2.534 -5.670 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.313 -1.771 -5.100 1.00 0.00 H new ATOM 0 HG LEU A 73 2.480 -0.929 -4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 73 3.111 -1.598 -2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 73 3.231 -2.962 -3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.703 -2.117 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.440 0.683 -2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.069 0.297 -3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.879 1.064 -4.539 1.00 0.00 H new ATOM 1039 N ALA A 74 5.032 -2.068 -8.528 1.00 0.00 N ATOM 1040 CA ALA A 74 5.900 -2.528 -9.616 1.00 0.00 C ATOM 1041 C ALA A 74 5.976 -1.558 -10.822 1.00 0.00 C ATOM 1042 O ALA A 74 6.712 -1.820 -11.779 1.00 0.00 O ATOM 1043 CB ALA A 74 5.461 -3.940 -10.032 1.00 0.00 C ATOM 0 H ALA A 74 4.123 -2.530 -8.521 1.00 0.00 H new ATOM 0 HA ALA A 74 6.922 -2.553 -9.238 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.098 -4.296 -10.842 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.547 -4.614 -9.180 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.425 -3.914 -10.371 1.00 0.00 H new ATOM 1049 N GLY A 75 5.242 -0.437 -10.798 1.00 0.00 N ATOM 1050 CA GLY A 75 5.276 0.610 -11.829 1.00 0.00 C ATOM 1051 C GLY A 75 4.508 0.295 -13.125 1.00 0.00 C ATOM 1052 O GLY A 75 4.782 0.918 -14.158 1.00 0.00 O ATOM 0 H GLY A 75 4.591 -0.228 -10.041 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.871 1.528 -11.402 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.317 0.809 -12.084 1.00 0.00 H new