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 26 ASN : amide:sc= 0.99 K(o=2.1,f=-2.9) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 169:sc= 1.13 (180deg=0) USER MOD Set 2.1: A 53 LYS NZ :NH3+ 173:sc= 0.819 (180deg=0) USER MOD Set 2.2: A 57 THR OG1 : rot 75:sc= 1.68 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 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0424 X(o=-0.042,f=-0.042) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.604 -10.277 -7.735 1.00 0.00 N ATOM 142 CA GLN A 13 5.289 -10.410 -7.092 1.00 0.00 C ATOM 143 C GLN A 13 5.357 -11.201 -5.771 1.00 0.00 C ATOM 144 O GLN A 13 4.556 -10.960 -4.868 1.00 0.00 O ATOM 145 CB GLN A 13 4.279 -11.031 -8.075 1.00 0.00 C ATOM 146 CG GLN A 13 4.631 -12.453 -8.534 1.00 0.00 C ATOM 147 CD GLN A 13 3.595 -13.010 -9.504 1.00 0.00 C ATOM 148 OE1 GLN A 13 2.702 -13.770 -9.145 1.00 0.00 O ATOM 149 NE2 GLN A 13 3.654 -12.647 -10.773 1.00 0.00 N ATOM 0 HA GLN A 13 4.946 -9.410 -6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.296 -11.047 -7.604 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.202 -10.388 -8.952 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.610 -12.448 -9.012 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.704 -13.107 -7.665 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.390 -12.016 -11.089 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.964 -12.998 -11.437 1.00 0.00 H new ATOM 158 N ALA A 14 6.346 -12.095 -5.621 1.00 0.00 N ATOM 159 CA ALA A 14 6.596 -12.835 -4.387 1.00 0.00 C ATOM 160 C ALA A 14 7.225 -11.967 -3.280 1.00 0.00 C ATOM 161 O ALA A 14 6.925 -12.158 -2.102 1.00 0.00 O ATOM 162 CB ALA A 14 7.459 -14.060 -4.721 1.00 0.00 C ATOM 0 H ALA A 14 7.001 -12.324 -6.368 1.00 0.00 H new ATOM 0 HA ALA A 14 5.640 -13.160 -3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.656 -14.625 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.931 -14.693 -5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.403 -13.732 -5.156 1.00 0.00 H new ATOM 168 N ASP A 15 8.052 -10.979 -3.647 1.00 0.00 N ATOM 169 CA ASP A 15 8.606 -9.988 -2.708 1.00 0.00 C ATOM 170 C ASP A 15 7.540 -8.999 -2.242 1.00 0.00 C ATOM 171 O ASP A 15 7.469 -8.641 -1.065 1.00 0.00 O ATOM 172 CB ASP A 15 9.789 -9.220 -3.323 1.00 0.00 C ATOM 173 CG ASP A 15 10.875 -10.082 -3.993 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.186 -11.191 -3.496 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.446 -9.622 -5.010 1.00 0.00 O ATOM 0 H ASP A 15 8.359 -10.842 -4.610 1.00 0.00 H new ATOM 0 HA ASP A 15 8.966 -10.547 -1.845 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.398 -8.522 -4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.257 -8.624 -2.539 1.00 0.00 H new ATOM 180 N LEU A 16 6.679 -8.590 -3.175 1.00 0.00 N ATOM 181 CA LEU A 16 5.545 -7.695 -2.913 1.00 0.00 C ATOM 182 C LEU A 16 4.513 -8.368 -1.997 1.00 0.00 C ATOM 183 O LEU A 16 4.150 -7.791 -0.978 1.00 0.00 O ATOM 184 CB LEU A 16 4.908 -7.228 -4.236 1.00 0.00 C ATOM 185 CG LEU A 16 5.804 -6.309 -5.094 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.240 -6.189 -6.505 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.906 -4.900 -4.508 1.00 0.00 C ATOM 0 H LEU A 16 6.749 -8.875 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 16 5.916 -6.813 -2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.641 -8.106 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.981 -6.701 -4.011 1.00 0.00 H new ATOM 0 HG LEU A 16 6.795 -6.763 -5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.882 -5.538 -7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.198 -7.176 -6.965 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.236 -5.767 -6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.546 -4.287 -5.143 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.912 -4.455 -4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.333 -4.953 -3.506 1.00 0.00 H new ATOM 199 N ASP A 17 4.072 -9.590 -2.309 1.00 0.00 N ATOM 200 CA ASP A 17 3.087 -10.310 -1.485 1.00 0.00 C ATOM 201 C ASP A 17 3.575 -10.544 -0.047 1.00 0.00 C ATOM 202 O ASP A 17 2.791 -10.406 0.897 1.00 0.00 O ATOM 203 CB ASP A 17 2.779 -11.653 -2.149 1.00 0.00 C ATOM 204 CG ASP A 17 1.678 -12.417 -1.403 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.508 -11.959 -1.429 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.966 -13.480 -0.808 1.00 0.00 O ATOM 0 H ASP A 17 4.382 -10.107 -3.132 1.00 0.00 H new ATOM 0 HA ASP A 17 2.191 -9.693 -1.419 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.471 -11.486 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.684 -12.259 -2.181 1.00 0.00 H new ATOM 211 N ALA A 18 4.864 -10.849 0.136 1.00 0.00 N ATOM 212 CA ALA A 18 5.464 -11.048 1.460 1.00 0.00 C ATOM 213 C ALA A 18 5.431 -9.759 2.308 1.00 0.00 C ATOM 214 O ALA A 18 5.140 -9.800 3.510 1.00 0.00 O ATOM 215 CB ALA A 18 6.904 -11.546 1.278 1.00 0.00 C ATOM 0 H ALA A 18 5.524 -10.965 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 18 4.880 -11.791 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.363 -11.698 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.897 -12.488 0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.477 -10.806 0.720 1.00 0.00 H new ATOM 221 N LEU A 19 5.696 -8.611 1.672 1.00 0.00 N ATOM 222 CA LEU A 19 5.657 -7.293 2.306 1.00 0.00 C ATOM 223 C LEU A 19 4.213 -6.863 2.628 1.00 0.00 C ATOM 224 O LEU A 19 3.908 -6.443 3.743 1.00 0.00 O ATOM 225 CB LEU A 19 6.318 -6.299 1.333 1.00 0.00 C ATOM 226 CG LEU A 19 6.514 -4.898 1.932 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.816 -4.842 2.732 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.550 -3.878 0.799 1.00 0.00 C ATOM 0 H LEU A 19 5.948 -8.575 0.684 1.00 0.00 H new ATOM 0 HA LEU A 19 6.191 -7.319 3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.286 -6.693 1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.706 -6.220 0.435 1.00 0.00 H new ATOM 0 HG LEU A 19 5.688 -4.670 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.943 -3.844 3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.778 -5.573 3.540 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.656 -5.070 2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.689 -2.879 1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.376 -4.110 0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.611 -3.915 0.247 1.00 0.00 H new ATOM 240 N LEU A 20 3.320 -6.991 1.641 1.00 0.00 N ATOM 241 CA LEU A 20 1.929 -6.538 1.687 1.00 0.00 C ATOM 242 C LEU A 20 1.097 -7.327 2.714 1.00 0.00 C ATOM 243 O LEU A 20 0.361 -6.747 3.512 1.00 0.00 O ATOM 244 CB LEU A 20 1.315 -6.692 0.285 1.00 0.00 C ATOM 245 CG LEU A 20 1.830 -5.690 -0.772 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.473 -6.147 -2.187 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.211 -4.309 -0.570 1.00 0.00 C ATOM 0 H LEU A 20 3.558 -7.431 0.752 1.00 0.00 H new ATOM 0 HA LEU A 20 1.917 -5.494 1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.511 -7.704 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.233 -6.586 0.366 1.00 0.00 H new ATOM 0 HG LEU A 20 2.912 -5.642 -0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.848 -5.422 -2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.926 -7.119 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.390 -6.226 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.592 -3.625 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.127 -4.380 -0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.472 -3.935 0.420 1.00 0.00 H new ATOM 259 N SER A 21 1.257 -8.655 2.745 1.00 0.00 N ATOM 260 CA SER A 21 0.547 -9.527 3.696 1.00 0.00 C ATOM 261 C SER A 21 0.929 -9.233 5.150 1.00 0.00 C ATOM 262 O SER A 21 0.096 -9.376 6.048 1.00 0.00 O ATOM 263 CB SER A 21 0.820 -10.999 3.355 1.00 0.00 C ATOM 264 OG SER A 21 -0.048 -11.868 4.067 1.00 0.00 O ATOM 0 H SER A 21 1.881 -9.158 2.114 1.00 0.00 H new ATOM 0 HA SER A 21 -0.519 -9.322 3.601 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.694 -11.155 2.284 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.856 -11.243 3.593 1.00 0.00 H new ATOM 0 HG SER A 21 0.150 -12.797 3.827 1.00 0.00 H new ATOM 270 N ALA A 22 2.155 -8.755 5.397 1.00 0.00 N ATOM 271 CA ALA A 22 2.618 -8.361 6.729 1.00 0.00 C ATOM 272 C ALA A 22 2.003 -7.026 7.186 1.00 0.00 C ATOM 273 O ALA A 22 1.672 -6.885 8.363 1.00 0.00 O ATOM 274 CB ALA A 22 4.152 -8.349 6.728 1.00 0.00 C ATOM 0 H ALA A 22 2.859 -8.631 4.669 1.00 0.00 H new ATOM 0 HA ALA A 22 2.277 -9.089 7.465 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.514 -8.057 7.714 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.523 -9.344 6.485 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.510 -7.637 5.985 1.00 0.00 H new ATOM 280 N VAL A 23 1.794 -6.053 6.291 1.00 0.00 N ATOM 281 CA VAL A 23 1.179 -4.758 6.661 1.00 0.00 C ATOM 282 C VAL A 23 -0.339 -4.846 6.810 1.00 0.00 C ATOM 283 O VAL A 23 -0.890 -4.240 7.731 1.00 0.00 O ATOM 284 CB VAL A 23 1.645 -3.601 5.749 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.405 -3.861 4.271 1.00 0.00 C ATOM 286 CG2 VAL A 23 1.023 -2.252 6.109 1.00 0.00 C ATOM 0 H VAL A 23 2.039 -6.131 5.304 1.00 0.00 H new ATOM 0 HA VAL A 23 1.550 -4.512 7.656 1.00 0.00 H new ATOM 0 HB VAL A 23 2.719 -3.555 5.931 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.756 -3.008 3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.948 -4.756 3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.339 -4.006 4.095 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.395 -1.487 5.428 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.062 -2.317 6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.292 -1.989 7.132 1.00 0.00 H new ATOM 296 N ARG A 24 -1.025 -5.681 6.016 1.00 0.00 N ATOM 297 CA ARG A 24 -2.462 -5.974 6.201 1.00 0.00 C ATOM 298 C ARG A 24 -2.782 -6.787 7.469 1.00 0.00 C ATOM 299 O ARG A 24 -3.924 -6.761 7.935 1.00 0.00 O ATOM 300 CB ARG A 24 -3.064 -6.615 4.936 1.00 0.00 C ATOM 301 CG ARG A 24 -3.964 -5.589 4.233 1.00 0.00 C ATOM 302 CD ARG A 24 -4.770 -6.238 3.112 1.00 0.00 C ATOM 303 NE ARG A 24 -5.453 -5.214 2.303 1.00 0.00 N ATOM 304 CZ ARG A 24 -6.143 -5.394 1.197 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.409 -6.567 0.699 1.00 0.00 N ATOM 306 NH2 ARG A 24 -6.596 -4.350 0.581 1.00 0.00 N ATOM 0 H ARG A 24 -0.604 -6.173 5.228 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.945 -5.010 6.360 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.269 -6.941 4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.640 -7.501 5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.642 -5.139 4.958 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.353 -4.784 3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.110 -6.829 2.478 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.504 -6.924 3.535 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.383 -4.254 2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.077 -7.408 1.171 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.949 -6.645 -0.163 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.415 -3.419 0.955 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.134 -4.459 -0.279 1.00 0.00 H new ATOM 320 N ASP A 25 -1.789 -7.460 8.050 1.00 0.00 N ATOM 321 CA ASP A 25 -1.885 -8.173 9.338 1.00 0.00 C ATOM 322 C ASP A 25 -1.307 -7.354 10.521 1.00 0.00 C ATOM 323 O ASP A 25 -1.146 -7.869 11.630 1.00 0.00 O ATOM 324 CB ASP A 25 -1.226 -9.558 9.188 1.00 0.00 C ATOM 325 CG ASP A 25 -1.543 -10.511 10.357 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.723 -10.593 10.783 1.00 0.00 O ATOM 327 OD2 ASP A 25 -0.624 -11.237 10.814 1.00 0.00 O ATOM 0 H ASP A 25 -0.863 -7.530 7.629 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.937 -8.310 9.590 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.560 -10.013 8.256 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.146 -9.433 9.112 1.00 0.00 H new ATOM 332 N ASN A 26 -0.987 -6.071 10.294 1.00 0.00 N ATOM 333 CA ASN A 26 -0.403 -5.134 11.270 1.00 0.00 C ATOM 334 C ASN A 26 0.971 -5.570 11.843 1.00 0.00 C ATOM 335 O ASN A 26 1.381 -5.091 12.904 1.00 0.00 O ATOM 336 CB ASN A 26 -1.447 -4.777 12.354 1.00 0.00 C ATOM 337 CG ASN A 26 -2.748 -4.231 11.798 1.00 0.00 C ATOM 338 OD1 ASN A 26 -2.829 -3.095 11.348 1.00 0.00 O ATOM 339 ND2 ASN A 26 -3.814 -5.000 11.809 1.00 0.00 N ATOM 0 H ASN A 26 -1.135 -5.637 9.383 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.156 -4.221 10.727 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.661 -5.667 12.945 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.015 -4.040 13.032 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.700 -4.649 11.445 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.755 -5.948 12.182 1.00 0.00 H new ATOM 346 N ARG A 27 1.699 -6.463 11.152 1.00 0.00 N ATOM 347 CA ARG A 27 3.087 -6.836 11.487 1.00 0.00 C ATOM 348 C ARG A 27 4.099 -5.815 10.957 1.00 0.00 C ATOM 349 O ARG A 27 5.179 -5.667 11.527 1.00 0.00 O ATOM 350 CB ARG A 27 3.438 -8.237 10.946 1.00 0.00 C ATOM 351 CG ARG A 27 2.512 -9.399 11.337 1.00 0.00 C ATOM 352 CD ARG A 27 2.258 -9.542 12.846 1.00 0.00 C ATOM 353 NE ARG A 27 1.015 -8.846 13.235 1.00 0.00 N ATOM 354 CZ ARG A 27 0.616 -8.483 14.436 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.330 -8.670 15.510 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.552 -7.920 14.560 1.00 0.00 N ATOM 0 H ARG A 27 1.337 -6.953 10.334 1.00 0.00 H new ATOM 0 HA ARG A 27 3.149 -6.849 12.575 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.466 -8.180 9.858 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.446 -8.483 11.279 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.555 -9.267 10.833 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.943 -10.329 10.966 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.187 -10.597 13.109 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.100 -9.130 13.402 1.00 0.00 H new ATOM 0 HE ARG A 27 0.380 -8.616 12.471 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.245 -9.117 15.443 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.974 -8.370 16.418 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.135 -7.769 13.737 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.883 -7.630 15.480 1.00 0.00 H new ATOM 370 N LEU A 28 3.749 -5.117 9.875 1.00 0.00 N ATOM 371 CA LEU A 28 4.556 -4.100 9.187 1.00 0.00 C ATOM 372 C LEU A 28 3.745 -2.786 9.086 1.00 0.00 C ATOM 373 O LEU A 28 2.515 -2.807 9.214 1.00 0.00 O ATOM 374 CB LEU A 28 4.970 -4.720 7.823 1.00 0.00 C ATOM 375 CG LEU A 28 6.343 -4.386 7.216 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.566 -2.911 6.948 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.505 -4.842 8.100 1.00 0.00 C ATOM 0 H LEU A 28 2.843 -5.252 9.427 1.00 0.00 H new ATOM 0 HA LEU A 28 5.466 -3.827 9.722 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.916 -5.804 7.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.213 -4.433 7.093 1.00 0.00 H new ATOM 0 HG LEU A 28 6.326 -4.930 6.271 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.558 -2.765 6.521 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.813 -2.550 6.248 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.488 -2.356 7.883 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.450 -4.581 7.623 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.440 -4.349 9.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.455 -5.922 8.238 1.00 0.00 H new ATOM 389 N SER A 29 4.408 -1.644 8.880 1.00 0.00 N ATOM 390 CA SER A 29 3.807 -0.294 8.812 1.00 0.00 C ATOM 391 C SER A 29 3.995 0.352 7.434 1.00 0.00 C ATOM 392 O SER A 29 4.927 0.008 6.709 1.00 0.00 O ATOM 393 CB SER A 29 4.397 0.612 9.905 1.00 0.00 C ATOM 394 OG SER A 29 4.173 0.077 11.203 1.00 0.00 O ATOM 0 H SER A 29 5.420 -1.626 8.750 1.00 0.00 H new ATOM 0 HA SER A 29 2.736 -0.409 8.978 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.468 0.733 9.740 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.950 1.604 9.837 1.00 0.00 H new ATOM 0 HG SER A 29 4.561 0.675 11.875 1.00 0.00 H new ATOM 400 N ILE A 30 3.154 1.337 7.086 1.00 0.00 N ATOM 401 CA ILE A 30 3.174 2.062 5.799 1.00 0.00 C ATOM 402 C ILE A 30 4.579 2.587 5.479 1.00 0.00 C ATOM 403 O ILE A 30 5.128 2.297 4.419 1.00 0.00 O ATOM 404 CB ILE A 30 2.175 3.252 5.845 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.729 2.862 6.225 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.179 4.031 4.517 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.026 1.935 5.231 1.00 0.00 C ATOM 0 H ILE A 30 2.416 1.664 7.710 1.00 0.00 H new ATOM 0 HA ILE A 30 2.880 1.364 5.016 1.00 0.00 H new ATOM 0 HB ILE A 30 2.537 3.890 6.651 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.744 2.378 7.202 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.139 3.772 6.329 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.471 4.858 4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.179 4.422 4.328 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.890 3.365 3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.982 1.719 5.585 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.028 2.420 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.587 1.004 5.142 1.00 0.00 H new ATOM 419 N GLU A 31 5.204 3.306 6.415 1.00 0.00 N ATOM 420 CA GLU A 31 6.519 3.923 6.197 1.00 0.00 C ATOM 421 C GLU A 31 7.676 2.906 6.216 1.00 0.00 C ATOM 422 O GLU A 31 8.658 3.060 5.487 1.00 0.00 O ATOM 423 CB GLU A 31 6.736 5.070 7.202 1.00 0.00 C ATOM 424 CG GLU A 31 6.811 4.626 8.672 1.00 0.00 C ATOM 425 CD GLU A 31 6.923 5.848 9.607 1.00 0.00 C ATOM 426 OE1 GLU A 31 8.056 6.324 9.863 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.875 6.333 10.104 1.00 0.00 O ATOM 0 H GLU A 31 4.816 3.478 7.343 1.00 0.00 H new ATOM 0 HA GLU A 31 6.523 4.339 5.189 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.659 5.591 6.946 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.924 5.789 7.094 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.924 4.047 8.928 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.671 3.972 8.816 1.00 0.00 H new ATOM 434 N GLN A 32 7.527 1.822 6.987 1.00 0.00 N ATOM 435 CA GLN A 32 8.492 0.728 7.065 1.00 0.00 C ATOM 436 C GLN A 32 8.441 -0.178 5.824 1.00 0.00 C ATOM 437 O GLN A 32 9.451 -0.770 5.453 1.00 0.00 O ATOM 438 CB GLN A 32 8.212 -0.065 8.352 1.00 0.00 C ATOM 439 CG GLN A 32 8.555 0.696 9.641 1.00 0.00 C ATOM 440 CD GLN A 32 10.054 0.943 9.807 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.564 2.029 9.555 1.00 0.00 O ATOM 442 NE2 GLN A 32 10.812 -0.057 10.204 1.00 0.00 N ATOM 0 H GLN A 32 6.713 1.682 7.586 1.00 0.00 H new ATOM 0 HA GLN A 32 9.501 1.139 7.092 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.158 -0.341 8.375 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.784 -0.993 8.327 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.032 1.653 9.642 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.188 0.132 10.498 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.392 -0.962 10.415 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.819 0.074 10.301 1.00 0.00 H new ATOM 451 N ALA A 33 7.303 -0.243 5.126 1.00 0.00 N ATOM 452 CA ALA A 33 7.182 -0.937 3.845 1.00 0.00 C ATOM 453 C ALA A 33 7.787 -0.119 2.694 1.00 0.00 C ATOM 454 O ALA A 33 8.475 -0.679 1.836 1.00 0.00 O ATOM 455 CB ALA A 33 5.706 -1.282 3.609 1.00 0.00 C ATOM 0 H ALA A 33 6.434 0.189 5.439 1.00 0.00 H new ATOM 0 HA ALA A 33 7.757 -1.863 3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.601 -1.800 2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.350 -1.926 4.413 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.117 -0.365 3.590 1.00 0.00 H new ATOM 461 N VAL A 34 7.608 1.210 2.689 1.00 0.00 N ATOM 462 CA VAL A 34 8.135 2.108 1.645 1.00 0.00 C ATOM 463 C VAL A 34 9.662 2.169 1.706 1.00 0.00 C ATOM 464 O VAL A 34 10.314 2.102 0.662 1.00 0.00 O ATOM 465 CB VAL A 34 7.502 3.507 1.784 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.149 4.558 0.869 1.00 0.00 C ATOM 467 CG2 VAL A 34 6.007 3.465 1.445 1.00 0.00 C ATOM 0 H VAL A 34 7.088 1.699 3.417 1.00 0.00 H new ATOM 0 HA VAL A 34 7.866 1.713 0.666 1.00 0.00 H new ATOM 0 HB VAL A 34 7.666 3.794 2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.658 5.520 1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.207 4.650 1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.042 4.250 -0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.582 4.463 1.550 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.876 3.121 0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.499 2.781 2.125 1.00 0.00 H new ATOM 477 N THR A 35 10.248 2.233 2.909 1.00 0.00 N ATOM 478 CA THR A 35 11.708 2.353 3.057 1.00 0.00 C ATOM 479 C THR A 35 12.475 1.099 2.593 1.00 0.00 C ATOM 480 O THR A 35 13.622 1.199 2.145 1.00 0.00 O ATOM 481 CB THR A 35 12.093 2.782 4.482 1.00 0.00 C ATOM 482 OG1 THR A 35 13.406 3.298 4.520 1.00 0.00 O ATOM 483 CG2 THR A 35 12.038 1.655 5.505 1.00 0.00 C ATOM 0 H THR A 35 9.738 2.204 3.792 1.00 0.00 H new ATOM 0 HA THR A 35 12.022 3.147 2.380 1.00 0.00 H new ATOM 0 HB THR A 35 11.351 3.535 4.745 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.626 3.565 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.323 2.039 6.485 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.025 1.256 5.552 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.727 0.863 5.211 1.00 0.00 H new ATOM 491 N LEU A 36 11.831 -0.076 2.640 1.00 0.00 N ATOM 492 CA LEU A 36 12.384 -1.349 2.151 1.00 0.00 C ATOM 493 C LEU A 36 12.118 -1.570 0.649 1.00 0.00 C ATOM 494 O LEU A 36 12.948 -2.162 -0.040 1.00 0.00 O ATOM 495 CB LEU A 36 11.802 -2.510 2.988 1.00 0.00 C ATOM 496 CG LEU A 36 12.126 -2.463 4.494 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.486 -3.658 5.197 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.632 -2.489 4.781 1.00 0.00 C ATOM 0 H LEU A 36 10.892 -0.171 3.027 1.00 0.00 H new ATOM 0 HA LEU A 36 13.467 -1.314 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.719 -2.517 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 36 12.174 -3.451 2.582 1.00 0.00 H new ATOM 0 HG LEU A 36 11.725 -1.521 4.868 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.718 -3.621 6.261 1.00 0.00 H new ATOM 0 HD12 LEU A 36 10.405 -3.625 5.059 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.878 -4.582 4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.798 -2.454 5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 36 14.064 -3.405 4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 36 14.107 -1.627 4.312 1.00 0.00 H new ATOM 686 N ASP A 51 2.874 7.026 -5.945 1.00 0.00 N ATOM 687 CA ASP A 51 3.852 6.937 -4.854 1.00 0.00 C ATOM 688 C ASP A 51 3.528 5.757 -3.918 1.00 0.00 C ATOM 689 O ASP A 51 2.363 5.490 -3.603 1.00 0.00 O ATOM 690 CB ASP A 51 3.872 8.256 -4.075 1.00 0.00 C ATOM 691 CG ASP A 51 5.019 8.388 -3.054 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.969 7.572 -3.071 1.00 0.00 O ATOM 693 OD2 ASP A 51 4.961 9.333 -2.232 1.00 0.00 O ATOM 0 HA ASP A 51 4.839 6.759 -5.280 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.941 9.080 -4.785 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.923 8.366 -3.550 1.00 0.00 H new ATOM 698 N ALA A 52 4.565 5.074 -3.442 1.00 0.00 N ATOM 699 CA ALA A 52 4.435 3.845 -2.659 1.00 0.00 C ATOM 700 C ALA A 52 3.682 4.069 -1.334 1.00 0.00 C ATOM 701 O ALA A 52 2.883 3.225 -0.939 1.00 0.00 O ATOM 702 CB ALA A 52 5.835 3.263 -2.432 1.00 0.00 C ATOM 0 H ALA A 52 5.533 5.361 -3.590 1.00 0.00 H new ATOM 0 HA ALA A 52 3.830 3.131 -3.217 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.757 2.345 -1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.298 3.044 -3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.446 3.986 -1.891 1.00 0.00 H new ATOM 708 N LYS A 53 3.874 5.233 -0.689 1.00 0.00 N ATOM 709 CA LYS A 53 3.173 5.622 0.547 1.00 0.00 C ATOM 710 C LYS A 53 1.660 5.640 0.333 1.00 0.00 C ATOM 711 O LYS A 53 0.922 4.987 1.070 1.00 0.00 O ATOM 712 CB LYS A 53 3.745 6.970 1.032 1.00 0.00 C ATOM 713 CG LYS A 53 3.460 7.269 2.514 1.00 0.00 C ATOM 714 CD LYS A 53 2.042 7.758 2.828 1.00 0.00 C ATOM 715 CE LYS A 53 1.799 7.796 4.340 1.00 0.00 C ATOM 716 NZ LYS A 53 0.348 7.885 4.642 1.00 0.00 N ATOM 0 H LYS A 53 4.531 5.941 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 53 3.343 4.887 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.823 6.976 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.327 7.771 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.650 6.365 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.169 8.022 2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.894 8.752 2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.313 7.100 2.355 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.216 6.901 4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.318 8.651 4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.200 7.790 5.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.017 8.805 4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.157 7.122 4.147 1.00 0.00 H new ATOM 730 N GLU A 54 1.202 6.348 -0.695 1.00 0.00 N ATOM 731 CA GLU A 54 -0.224 6.456 -1.053 1.00 0.00 C ATOM 732 C GLU A 54 -0.825 5.092 -1.426 1.00 0.00 C ATOM 733 O GLU A 54 -1.935 4.764 -1.000 1.00 0.00 O ATOM 734 CB GLU A 54 -0.374 7.460 -2.209 1.00 0.00 C ATOM 735 CG GLU A 54 -1.819 7.867 -2.526 1.00 0.00 C ATOM 736 CD GLU A 54 -2.420 8.774 -1.431 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.293 10.020 -1.536 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.031 8.262 -0.464 1.00 0.00 O ATOM 0 H GLU A 54 1.815 6.874 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.777 6.813 -0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.197 8.357 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.072 7.029 -3.105 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.847 8.388 -3.483 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.432 6.972 -2.632 1.00 0.00 H new ATOM 745 N ILE A 55 -0.080 4.256 -2.162 1.00 0.00 N ATOM 746 CA ILE A 55 -0.501 2.899 -2.536 1.00 0.00 C ATOM 747 C ILE A 55 -0.691 2.015 -1.293 1.00 0.00 C ATOM 748 O ILE A 55 -1.749 1.405 -1.134 1.00 0.00 O ATOM 749 CB ILE A 55 0.499 2.277 -3.531 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.490 3.041 -4.878 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.162 0.795 -3.772 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.769 2.819 -5.686 1.00 0.00 C ATOM 0 H ILE A 55 0.842 4.506 -2.518 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.468 2.964 -3.034 1.00 0.00 H new ATOM 0 HB ILE A 55 1.496 2.353 -3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.369 2.721 -5.468 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.365 4.107 -4.687 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.876 0.369 -4.477 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.215 0.252 -2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.845 0.713 -4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.710 3.377 -6.621 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.628 3.165 -5.110 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.882 1.757 -5.904 1.00 0.00 H new ATOM 764 N LEU A 56 0.288 1.989 -0.382 1.00 0.00 N ATOM 765 CA LEU A 56 0.175 1.256 0.881 1.00 0.00 C ATOM 766 C LEU A 56 -0.955 1.813 1.761 1.00 0.00 C ATOM 767 O LEU A 56 -1.680 1.027 2.370 1.00 0.00 O ATOM 768 CB LEU A 56 1.520 1.272 1.646 1.00 0.00 C ATOM 769 CG LEU A 56 2.497 0.096 1.422 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.817 -1.264 1.540 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.222 0.168 0.084 1.00 0.00 C ATOM 0 H LEU A 56 1.177 2.474 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.075 0.223 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.041 2.193 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.297 1.322 2.712 1.00 0.00 H new ATOM 0 HG LEU A 56 3.231 0.198 2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.550 -2.053 1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.388 -1.371 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.026 -1.341 0.794 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.893 -0.686 -0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.493 0.150 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.799 1.091 0.032 1.00 0.00 H new ATOM 783 N THR A 57 -1.163 3.133 1.794 1.00 0.00 N ATOM 784 CA THR A 57 -2.233 3.769 2.579 1.00 0.00 C ATOM 785 C THR A 57 -3.618 3.323 2.094 1.00 0.00 C ATOM 786 O THR A 57 -4.450 2.923 2.914 1.00 0.00 O ATOM 787 CB THR A 57 -2.105 5.305 2.549 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.876 5.691 3.128 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.172 6.008 3.377 1.00 0.00 C ATOM 0 H THR A 57 -0.591 3.798 1.274 1.00 0.00 H new ATOM 0 HA THR A 57 -2.122 3.444 3.613 1.00 0.00 H new ATOM 0 HB THR A 57 -2.198 5.587 1.500 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.145 5.496 2.505 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.028 7.087 3.316 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.159 5.751 2.992 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.094 5.690 4.417 1.00 0.00 H new ATOM 797 N ARG A 58 -3.864 3.300 0.771 1.00 0.00 N ATOM 798 CA ARG A 58 -5.122 2.773 0.207 1.00 0.00 C ATOM 799 C ARG A 58 -5.267 1.265 0.422 1.00 0.00 C ATOM 800 O ARG A 58 -6.337 0.817 0.828 1.00 0.00 O ATOM 801 CB ARG A 58 -5.231 3.073 -1.292 1.00 0.00 C ATOM 802 CG ARG A 58 -5.459 4.546 -1.644 1.00 0.00 C ATOM 803 CD ARG A 58 -5.605 4.703 -3.167 1.00 0.00 C ATOM 804 NE ARG A 58 -6.797 4.008 -3.697 1.00 0.00 N ATOM 805 CZ ARG A 58 -7.212 3.976 -4.950 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.623 4.659 -5.894 1.00 0.00 N ATOM 807 NH2 ARG A 58 -8.233 3.243 -5.271 1.00 0.00 N ATOM 0 H ARG A 58 -3.206 3.641 0.070 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.926 3.280 0.740 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.318 2.735 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.050 2.485 -1.706 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.355 4.914 -1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.624 5.148 -1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.666 5.763 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.713 4.312 -3.656 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.362 3.496 -3.019 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.815 5.241 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.971 4.610 -6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.712 2.694 -4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -8.557 3.215 -6.238 1.00 0.00 H new ATOM 821 N PHE A 59 -4.205 0.486 0.198 1.00 0.00 N ATOM 822 CA PHE A 59 -4.199 -0.970 0.367 1.00 0.00 C ATOM 823 C PHE A 59 -4.520 -1.377 1.807 1.00 0.00 C ATOM 824 O PHE A 59 -5.365 -2.255 2.019 1.00 0.00 O ATOM 825 CB PHE A 59 -2.843 -1.510 -0.096 1.00 0.00 C ATOM 826 CG PHE A 59 -2.618 -2.972 0.224 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.224 -3.968 -0.567 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.828 -3.332 1.330 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.047 -5.324 -0.233 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.652 -4.684 1.657 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.267 -5.681 0.883 1.00 0.00 C ATOM 0 H PHE A 59 -3.307 0.857 -0.112 1.00 0.00 H new ATOM 0 HA PHE A 59 -4.986 -1.409 -0.246 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.756 -1.367 -1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.052 -0.922 0.369 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.821 -3.693 -1.424 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.356 -2.566 1.928 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.511 -6.092 -0.834 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.043 -4.959 2.505 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.142 -6.722 1.144 1.00 0.00 H new ATOM 841 N LYS A 60 -3.915 -0.714 2.800 1.00 0.00 N ATOM 842 CA LYS A 60 -4.145 -1.021 4.215 1.00 0.00 C ATOM 843 C LYS A 60 -5.549 -0.622 4.690 1.00 0.00 C ATOM 844 O LYS A 60 -6.151 -1.307 5.519 1.00 0.00 O ATOM 845 CB LYS A 60 -3.037 -0.384 5.067 1.00 0.00 C ATOM 846 CG LYS A 60 -3.001 -0.981 6.481 1.00 0.00 C ATOM 847 CD LYS A 60 -1.928 -0.328 7.363 1.00 0.00 C ATOM 848 CE LYS A 60 -1.763 -1.066 8.695 1.00 0.00 C ATOM 849 NZ LYS A 60 -2.950 -0.919 9.577 1.00 0.00 N ATOM 0 H LYS A 60 -3.255 0.048 2.645 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.100 -2.103 4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.072 -0.535 4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.198 0.692 5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.977 -0.858 6.950 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.812 -2.052 6.416 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.976 -0.319 6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.197 0.711 7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.587 -2.124 8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.881 -0.685 9.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.872 -1.579 10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.997 0.056 9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.813 -1.130 9.036 1.00 0.00 H new ATOM 863 N ASP A 61 -6.102 0.464 4.137 1.00 0.00 N ATOM 864 CA ASP A 61 -7.471 0.939 4.405 1.00 0.00 C ATOM 865 C ASP A 61 -8.561 0.106 3.684 1.00 0.00 C ATOM 866 O ASP A 61 -9.750 0.246 3.975 1.00 0.00 O ATOM 867 CB ASP A 61 -7.546 2.426 4.016 1.00 0.00 C ATOM 868 CG ASP A 61 -8.876 3.083 4.412 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.187 3.137 5.627 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.590 3.598 3.518 1.00 0.00 O ATOM 0 H ASP A 61 -5.600 1.054 3.474 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.680 0.813 5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.726 2.963 4.493 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.406 2.522 2.939 1.00 0.00 H new ATOM 875 N GLY A 62 -8.173 -0.770 2.746 1.00 0.00 N ATOM 876 CA GLY A 62 -9.089 -1.569 1.920 1.00 0.00 C ATOM 877 C GLY A 62 -9.668 -0.818 0.710 1.00 0.00 C ATOM 878 O GLY A 62 -10.586 -1.317 0.053 1.00 0.00 O ATOM 0 H GLY A 62 -7.191 -0.947 2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.561 -2.454 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.912 -1.918 2.544 1.00 0.00 H new ATOM 882 N GLY A 63 -9.137 0.365 0.397 1.00 0.00 N ATOM 883 CA GLY A 63 -9.481 1.191 -0.772 1.00 0.00 C ATOM 884 C GLY A 63 -8.746 0.810 -2.066 1.00 0.00 C ATOM 885 O GLY A 63 -8.906 1.487 -3.087 1.00 0.00 O ATOM 0 H GLY A 63 -8.419 0.799 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.555 1.121 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.263 2.233 -0.540 1.00 0.00 H new ATOM 889 N LEU A 64 -7.921 -0.242 -2.033 1.00 0.00 N ATOM 890 CA LEU A 64 -7.158 -0.797 -3.157 1.00 0.00 C ATOM 891 C LEU A 64 -7.014 -2.320 -2.996 1.00 0.00 C ATOM 892 O LEU A 64 -6.770 -2.804 -1.888 1.00 0.00 O ATOM 893 CB LEU A 64 -5.792 -0.090 -3.173 1.00 0.00 C ATOM 894 CG LEU A 64 -4.942 -0.295 -4.425 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.506 0.477 -5.609 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.547 0.258 -4.162 1.00 0.00 C ATOM 0 H LEU A 64 -7.758 -0.760 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.667 -0.629 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.958 0.979 -3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.219 -0.431 -2.310 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.930 -1.361 -4.653 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.878 0.310 -6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.519 0.133 -5.818 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.525 1.541 -5.374 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.927 0.119 -5.048 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.615 1.321 -3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.099 -0.269 -3.320 1.00 0.00 H new ATOM 908 N ASP A 65 -7.159 -3.089 -4.075 1.00 0.00 N ATOM 909 CA ASP A 65 -6.975 -4.550 -4.064 1.00 0.00 C ATOM 910 C ASP A 65 -5.480 -4.932 -4.046 1.00 0.00 C ATOM 911 O ASP A 65 -4.619 -4.129 -4.419 1.00 0.00 O ATOM 912 CB ASP A 65 -7.704 -5.176 -5.270 1.00 0.00 C ATOM 913 CG ASP A 65 -7.932 -6.697 -5.170 1.00 0.00 C ATOM 914 OD1 ASP A 65 -7.708 -7.295 -4.091 1.00 0.00 O ATOM 915 OD2 ASP A 65 -8.330 -7.307 -6.190 1.00 0.00 O ATOM 0 H ASP A 65 -7.409 -2.718 -4.991 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.412 -4.949 -3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -8.670 -4.685 -5.387 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.129 -4.968 -6.172 1.00 0.00 H new ATOM 920 N ARG A 66 -5.157 -6.182 -3.690 1.00 0.00 N ATOM 921 CA ARG A 66 -3.783 -6.718 -3.722 1.00 0.00 C ATOM 922 C ARG A 66 -3.203 -6.725 -5.142 1.00 0.00 C ATOM 923 O ARG A 66 -2.051 -6.341 -5.336 1.00 0.00 O ATOM 924 CB ARG A 66 -3.767 -8.119 -3.085 1.00 0.00 C ATOM 925 CG ARG A 66 -2.351 -8.731 -3.035 1.00 0.00 C ATOM 926 CD ARG A 66 -2.300 -10.083 -2.313 1.00 0.00 C ATOM 927 NE ARG A 66 -3.102 -11.109 -3.006 1.00 0.00 N ATOM 928 CZ ARG A 66 -2.865 -12.407 -3.080 1.00 0.00 C ATOM 929 NH1 ARG A 66 -1.823 -12.983 -2.558 1.00 0.00 N ATOM 930 NH2 ARG A 66 -3.704 -13.183 -3.715 1.00 0.00 N ATOM 0 H ARG A 66 -5.847 -6.860 -3.368 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.137 -6.062 -3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.169 -8.059 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.425 -8.779 -3.651 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.981 -8.856 -4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.679 -8.034 -2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.265 -10.418 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -2.666 -9.964 -1.293 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.939 -10.777 -3.485 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -1.131 -12.427 -2.056 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -1.698 -13.991 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.537 -12.786 -4.150 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.526 -14.186 -3.775 1.00 0.00 H new ATOM 944 N ALA A 67 -4.008 -7.099 -6.140 1.00 0.00 N ATOM 945 CA ALA A 67 -3.592 -7.103 -7.541 1.00 0.00 C ATOM 946 C ALA A 67 -3.283 -5.681 -8.053 1.00 0.00 C ATOM 947 O ALA A 67 -2.316 -5.477 -8.789 1.00 0.00 O ATOM 948 CB ALA A 67 -4.697 -7.771 -8.374 1.00 0.00 C ATOM 0 H ALA A 67 -4.969 -7.408 -5.996 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.665 -7.668 -7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.404 -7.783 -9.424 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.846 -8.793 -8.027 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.625 -7.211 -8.263 1.00 0.00 H new ATOM 954 N ALA A 68 -4.066 -4.689 -7.614 1.00 0.00 N ATOM 955 CA ALA A 68 -3.849 -3.286 -7.954 1.00 0.00 C ATOM 956 C ALA A 68 -2.640 -2.690 -7.205 1.00 0.00 C ATOM 957 O ALA A 68 -1.827 -1.998 -7.816 1.00 0.00 O ATOM 958 CB ALA A 68 -5.148 -2.516 -7.683 1.00 0.00 C ATOM 0 H ALA A 68 -4.873 -4.843 -7.009 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.599 -3.200 -9.012 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.006 -1.464 -7.931 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.950 -2.928 -8.295 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.412 -2.608 -6.630 1.00 0.00 H new ATOM 964 N ALA A 69 -2.455 -3.018 -5.921 1.00 0.00 N ATOM 965 CA ALA A 69 -1.296 -2.590 -5.133 1.00 0.00 C ATOM 966 C ALA A 69 0.016 -3.130 -5.723 1.00 0.00 C ATOM 967 O ALA A 69 0.943 -2.355 -5.964 1.00 0.00 O ATOM 968 CB ALA A 69 -1.496 -3.029 -3.676 1.00 0.00 C ATOM 0 H ALA A 69 -3.113 -3.594 -5.396 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.217 -1.503 -5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.639 -2.715 -3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.401 -2.570 -3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.590 -4.114 -3.633 1.00 0.00 H new ATOM 974 N GLN A 70 0.074 -4.429 -6.038 1.00 0.00 N ATOM 975 CA GLN A 70 1.239 -5.040 -6.690 1.00 0.00 C ATOM 976 C GLN A 70 1.526 -4.394 -8.056 1.00 0.00 C ATOM 977 O GLN A 70 2.682 -4.085 -8.351 1.00 0.00 O ATOM 978 CB GLN A 70 1.016 -6.551 -6.857 1.00 0.00 C ATOM 979 CG GLN A 70 1.095 -7.310 -5.526 1.00 0.00 C ATOM 980 CD GLN A 70 0.838 -8.814 -5.657 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.610 -9.369 -6.729 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.868 -9.539 -4.564 1.00 0.00 N ATOM 0 H GLN A 70 -0.683 -5.085 -5.849 1.00 0.00 H new ATOM 0 HA GLN A 70 2.107 -4.870 -6.052 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.040 -6.722 -7.311 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.762 -6.951 -7.544 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.081 -7.156 -5.088 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.369 -6.886 -4.833 1.00 0.00 H new ATOM 0 HE21 GLN A 70 1.056 -9.097 -3.664 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.704 -10.544 -4.614 1.00 0.00 H new ATOM 991 N ALA A 71 0.491 -4.128 -8.864 1.00 0.00 N ATOM 992 CA ALA A 71 0.626 -3.469 -10.163 1.00 0.00 C ATOM 993 C ALA A 71 1.217 -2.055 -10.047 1.00 0.00 C ATOM 994 O ALA A 71 2.239 -1.760 -10.672 1.00 0.00 O ATOM 995 CB ALA A 71 -0.754 -3.450 -10.835 1.00 0.00 C ATOM 0 H ALA A 71 -0.472 -4.368 -8.629 1.00 0.00 H new ATOM 0 HA ALA A 71 1.332 -4.030 -10.775 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.679 -2.963 -11.807 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -1.108 -4.472 -10.968 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.457 -2.902 -10.208 1.00 0.00 H new ATOM 1001 N LEU A 72 0.618 -1.196 -9.220 1.00 0.00 N ATOM 1002 CA LEU A 72 1.019 0.200 -9.033 1.00 0.00 C ATOM 1003 C LEU A 72 2.422 0.326 -8.408 1.00 0.00 C ATOM 1004 O LEU A 72 3.176 1.214 -8.809 1.00 0.00 O ATOM 1005 CB LEU A 72 -0.071 0.894 -8.189 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.335 1.382 -8.928 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.778 0.594 -10.163 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.523 1.414 -7.967 1.00 0.00 C ATOM 0 H LEU A 72 -0.182 -1.460 -8.645 1.00 0.00 H new ATOM 0 HA LEU A 72 1.101 0.695 -10.001 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.384 0.202 -7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.382 1.752 -7.693 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.035 2.364 -9.293 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.677 1.047 -10.581 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.983 0.610 -10.909 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.989 -0.437 -9.880 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.411 1.760 -8.497 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.701 0.413 -7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.306 2.093 -7.142 1.00 0.00 H new ATOM 1020 N LEU A 73 2.814 -0.580 -7.496 1.00 0.00 N ATOM 1021 CA LEU A 73 4.179 -0.647 -6.949 1.00 0.00 C ATOM 1022 C LEU A 73 5.210 -1.116 -7.990 1.00 0.00 C ATOM 1023 O LEU A 73 6.342 -0.626 -8.002 1.00 0.00 O ATOM 1024 CB LEU A 73 4.192 -1.568 -5.709 1.00 0.00 C ATOM 1025 CG LEU A 73 3.453 -0.989 -4.486 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.296 -2.051 -3.396 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.158 0.228 -3.881 1.00 0.00 C ATOM 0 H LEU A 73 2.189 -1.290 -7.116 1.00 0.00 H new ATOM 0 HA LEU A 73 4.472 0.362 -6.659 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.739 -2.523 -5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.226 -1.772 -5.432 1.00 0.00 H new ATOM 0 HG LEU A 73 2.478 -0.669 -4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.772 -1.621 -2.542 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.724 -2.892 -3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.280 -2.397 -3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.589 0.589 -3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.160 -0.055 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.228 1.017 -4.629 1.00 0.00 H new ATOM 1039 N ALA A 74 4.826 -2.024 -8.891 1.00 0.00 N ATOM 1040 CA ALA A 74 5.643 -2.495 -10.015 1.00 0.00 C ATOM 1041 C ALA A 74 5.623 -1.559 -11.253 1.00 0.00 C ATOM 1042 O ALA A 74 6.299 -1.842 -12.246 1.00 0.00 O ATOM 1043 CB ALA A 74 5.208 -3.925 -10.364 1.00 0.00 C ATOM 0 H ALA A 74 3.908 -2.467 -8.858 1.00 0.00 H new ATOM 0 HA ALA A 74 6.686 -2.486 -9.698 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.805 -4.293 -11.199 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.356 -4.572 -9.499 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.154 -3.927 -10.643 1.00 0.00 H new ATOM 1049 N GLY A 75 4.866 -0.452 -11.224 1.00 0.00 N ATOM 1050 CA GLY A 75 4.783 0.541 -12.309 1.00 0.00 C ATOM 1051 C GLY A 75 3.898 0.140 -13.506 1.00 0.00 C ATOM 1052 O GLY A 75 4.119 0.625 -14.622 1.00 0.00 O ATOM 0 H GLY A 75 4.278 -0.215 -10.425 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.404 1.475 -11.895 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.790 0.740 -12.674 1.00 0.00 H new