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+ 172:sc= 0.563 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot -85:sc= 0.508 USER MOD Set 2.1: A 26 ASN : amide:sc= 0.776 K(o=1.7,f=-4.7) USER MOD Set 2.2: A 60 LYS NZ :NH3+ 169:sc= 0.96 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 80:sc= 0.945 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.157 -10.175 -8.093 1.00 0.00 N ATOM 142 CA GLN A 13 4.849 -10.311 -7.448 1.00 0.00 C ATOM 143 C GLN A 13 4.916 -11.151 -6.158 1.00 0.00 C ATOM 144 O GLN A 13 4.102 -10.940 -5.263 1.00 0.00 O ATOM 145 CB GLN A 13 3.818 -10.873 -8.444 1.00 0.00 C ATOM 146 CG GLN A 13 4.116 -12.304 -8.927 1.00 0.00 C ATOM 147 CD GLN A 13 3.036 -12.828 -9.871 1.00 0.00 C ATOM 148 OE1 GLN A 13 2.154 -13.587 -9.494 1.00 0.00 O ATOM 149 NE2 GLN A 13 3.040 -12.439 -11.132 1.00 0.00 N ATOM 0 HA GLN A 13 4.524 -9.316 -7.144 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.833 -10.858 -7.977 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.770 -10.213 -9.310 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.080 -12.321 -9.435 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.197 -12.967 -8.066 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.766 -11.806 -11.468 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.317 -12.771 -11.770 1.00 0.00 H new ATOM 158 N ALA A 14 5.908 -12.044 -6.026 1.00 0.00 N ATOM 159 CA ALA A 14 6.098 -12.876 -4.833 1.00 0.00 C ATOM 160 C ALA A 14 6.771 -12.097 -3.686 1.00 0.00 C ATOM 161 O ALA A 14 6.349 -12.201 -2.532 1.00 0.00 O ATOM 162 CB ALA A 14 6.880 -14.137 -5.226 1.00 0.00 C ATOM 0 H ALA A 14 6.606 -12.209 -6.752 1.00 0.00 H new ATOM 0 HA ALA A 14 5.124 -13.175 -4.445 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.027 -14.763 -4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.320 -14.693 -5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.850 -13.851 -5.634 1.00 0.00 H new ATOM 168 N ASP A 15 7.769 -11.268 -3.997 1.00 0.00 N ATOM 169 CA ASP A 15 8.413 -10.364 -3.026 1.00 0.00 C ATOM 170 C ASP A 15 7.491 -9.225 -2.567 1.00 0.00 C ATOM 171 O ASP A 15 7.540 -8.805 -1.407 1.00 0.00 O ATOM 172 CB ASP A 15 9.743 -9.819 -3.575 1.00 0.00 C ATOM 173 CG ASP A 15 10.800 -10.897 -3.911 1.00 0.00 C ATOM 174 OD1 ASP A 15 10.717 -12.049 -3.416 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.779 -10.562 -4.621 1.00 0.00 O ATOM 0 H ASP A 15 8.161 -11.200 -4.936 1.00 0.00 H new ATOM 0 HA ASP A 15 8.627 -10.961 -2.140 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.537 -9.240 -4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.167 -9.131 -2.843 1.00 0.00 H new ATOM 180 N LEU A 16 6.598 -8.775 -3.448 1.00 0.00 N ATOM 181 CA LEU A 16 5.534 -7.828 -3.130 1.00 0.00 C ATOM 182 C LEU A 16 4.465 -8.485 -2.249 1.00 0.00 C ATOM 183 O LEU A 16 4.132 -7.938 -1.203 1.00 0.00 O ATOM 184 CB LEU A 16 4.931 -7.248 -4.420 1.00 0.00 C ATOM 185 CG LEU A 16 5.868 -6.284 -5.179 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.374 -6.077 -6.611 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.927 -4.918 -4.501 1.00 0.00 C ATOM 0 H LEU A 16 6.596 -9.067 -4.425 1.00 0.00 H new ATOM 0 HA LEU A 16 5.959 -7.002 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.660 -8.070 -5.083 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.010 -6.721 -4.172 1.00 0.00 H new ATOM 0 HG LEU A 16 6.860 -6.736 -5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.045 -5.395 -7.132 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.354 -7.035 -7.131 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.370 -5.654 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.595 -4.263 -5.060 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.929 -4.481 -4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.299 -5.033 -3.483 1.00 0.00 H new ATOM 199 N ASP A 17 3.968 -9.678 -2.595 1.00 0.00 N ATOM 200 CA ASP A 17 2.982 -10.406 -1.784 1.00 0.00 C ATOM 201 C ASP A 17 3.492 -10.701 -0.360 1.00 0.00 C ATOM 202 O ASP A 17 2.738 -10.563 0.610 1.00 0.00 O ATOM 203 CB ASP A 17 2.633 -11.714 -2.505 1.00 0.00 C ATOM 204 CG ASP A 17 1.512 -12.492 -1.807 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.332 -12.111 -1.988 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.796 -13.501 -1.121 1.00 0.00 O ATOM 0 H ASP A 17 4.238 -10.168 -3.448 1.00 0.00 H new ATOM 0 HA ASP A 17 2.097 -9.779 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.332 -11.491 -3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.523 -12.341 -2.564 1.00 0.00 H new ATOM 211 N ALA A 18 4.780 -11.037 -0.218 1.00 0.00 N ATOM 212 CA ALA A 18 5.433 -11.275 1.071 1.00 0.00 C ATOM 213 C ALA A 18 5.474 -10.009 1.951 1.00 0.00 C ATOM 214 O ALA A 18 5.195 -10.074 3.155 1.00 0.00 O ATOM 215 CB ALA A 18 6.848 -11.801 0.819 1.00 0.00 C ATOM 0 H ALA A 18 5.408 -11.153 -1.013 1.00 0.00 H new ATOM 0 HA ALA A 18 4.849 -12.014 1.619 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.344 -11.982 1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.795 -12.732 0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.414 -11.064 0.250 1.00 0.00 H new ATOM 221 N LEU A 19 5.773 -8.845 1.353 1.00 0.00 N ATOM 222 CA LEU A 19 5.750 -7.547 2.042 1.00 0.00 C ATOM 223 C LEU A 19 4.312 -7.145 2.418 1.00 0.00 C ATOM 224 O LEU A 19 4.027 -6.798 3.564 1.00 0.00 O ATOM 225 CB LEU A 19 6.389 -6.487 1.119 1.00 0.00 C ATOM 226 CG LEU A 19 6.470 -5.084 1.749 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.648 -4.972 2.710 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.606 -4.044 0.649 1.00 0.00 C ATOM 0 H LEU A 19 6.039 -8.779 0.371 1.00 0.00 H new ATOM 0 HA LEU A 19 6.319 -7.620 2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.393 -6.812 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.813 -6.428 0.195 1.00 0.00 H new ATOM 0 HG LEU A 19 5.556 -4.911 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.675 -3.969 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.536 -5.704 3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.576 -5.163 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.663 -3.050 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.512 -4.238 0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.740 -4.097 -0.011 1.00 0.00 H new ATOM 240 N LEU A 20 3.402 -7.202 1.440 1.00 0.00 N ATOM 241 CA LEU A 20 2.032 -6.709 1.551 1.00 0.00 C ATOM 242 C LEU A 20 1.221 -7.516 2.584 1.00 0.00 C ATOM 243 O LEU A 20 0.437 -6.930 3.329 1.00 0.00 O ATOM 244 CB LEU A 20 1.362 -6.790 0.171 1.00 0.00 C ATOM 245 CG LEU A 20 1.883 -5.763 -0.857 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.514 -6.161 -2.285 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.288 -4.384 -0.608 1.00 0.00 C ATOM 0 H LEU A 20 3.607 -7.604 0.525 1.00 0.00 H new ATOM 0 HA LEU A 20 2.059 -5.675 1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.508 -7.793 -0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.288 -6.649 0.294 1.00 0.00 H new ATOM 0 HG LEU A 20 2.966 -5.741 -0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.897 -5.415 -2.981 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.952 -7.132 -2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.430 -6.220 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.674 -3.682 -1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.202 -4.436 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.562 -4.045 0.391 1.00 0.00 H new ATOM 259 N SER A 21 1.440 -8.832 2.689 1.00 0.00 N ATOM 260 CA SER A 21 0.760 -9.682 3.684 1.00 0.00 C ATOM 261 C SER A 21 1.075 -9.277 5.132 1.00 0.00 C ATOM 262 O SER A 21 0.208 -9.372 6.002 1.00 0.00 O ATOM 263 CB SER A 21 1.136 -11.156 3.483 1.00 0.00 C ATOM 264 OG SER A 21 0.692 -11.630 2.221 1.00 0.00 O ATOM 0 H SER A 21 2.091 -9.340 2.090 1.00 0.00 H new ATOM 0 HA SER A 21 -0.309 -9.541 3.523 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.217 -11.272 3.558 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.695 -11.758 4.277 1.00 0.00 H new ATOM 0 HG SER A 21 1.314 -11.335 1.523 1.00 0.00 H new ATOM 270 N ALA A 22 2.280 -8.768 5.402 1.00 0.00 N ATOM 271 CA ALA A 22 2.677 -8.303 6.733 1.00 0.00 C ATOM 272 C ALA A 22 2.032 -6.953 7.103 1.00 0.00 C ATOM 273 O ALA A 22 1.682 -6.737 8.264 1.00 0.00 O ATOM 274 CB ALA A 22 4.210 -8.247 6.793 1.00 0.00 C ATOM 0 H ALA A 22 3.012 -8.666 4.699 1.00 0.00 H new ATOM 0 HA ALA A 22 2.311 -9.008 7.479 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.523 -7.902 7.778 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.618 -9.241 6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.579 -7.558 6.033 1.00 0.00 H new ATOM 280 N VAL A 23 1.813 -6.056 6.133 1.00 0.00 N ATOM 281 CA VAL A 23 1.138 -4.762 6.387 1.00 0.00 C ATOM 282 C VAL A 23 -0.386 -4.906 6.416 1.00 0.00 C ATOM 283 O VAL A 23 -1.043 -4.273 7.244 1.00 0.00 O ATOM 284 CB VAL A 23 1.656 -3.655 5.443 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.624 -4.045 3.979 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.927 -2.316 5.601 1.00 0.00 C ATOM 0 H VAL A 23 2.091 -6.196 5.162 1.00 0.00 H new ATOM 0 HA VAL A 23 1.406 -4.433 7.391 1.00 0.00 H new ATOM 0 HB VAL A 23 2.692 -3.530 5.757 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.002 -3.220 3.374 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.248 -4.925 3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.599 -4.271 3.685 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.346 -1.589 4.905 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.133 -2.452 5.389 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.049 -1.954 6.622 1.00 0.00 H new ATOM 296 N ARG A 24 -0.950 -5.827 5.618 1.00 0.00 N ATOM 297 CA ARG A 24 -2.372 -6.215 5.675 1.00 0.00 C ATOM 298 C ARG A 24 -2.761 -6.856 7.011 1.00 0.00 C ATOM 299 O ARG A 24 -3.856 -6.596 7.509 1.00 0.00 O ATOM 300 CB ARG A 24 -2.675 -7.155 4.487 1.00 0.00 C ATOM 301 CG ARG A 24 -4.140 -7.597 4.321 1.00 0.00 C ATOM 302 CD ARG A 24 -5.133 -6.451 4.063 1.00 0.00 C ATOM 303 NE ARG A 24 -5.467 -5.720 5.299 1.00 0.00 N ATOM 304 CZ ARG A 24 -5.980 -4.508 5.399 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.413 -3.841 4.369 1.00 0.00 N ATOM 306 NH2 ARG A 24 -6.060 -3.910 6.552 1.00 0.00 N ATOM 0 H ARG A 24 -0.425 -6.331 4.904 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.979 -5.313 5.599 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.362 -6.657 3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.058 -8.048 4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.200 -8.304 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.448 -8.131 5.220 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.707 -5.759 3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.045 -6.854 3.623 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.281 -6.206 6.176 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.363 -4.253 3.437 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.802 -2.906 4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.724 -4.378 7.394 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.459 -2.973 6.614 1.00 0.00 H new ATOM 320 N ASP A 25 -1.862 -7.633 7.618 1.00 0.00 N ATOM 321 CA ASP A 25 -2.045 -8.242 8.945 1.00 0.00 C ATOM 322 C ASP A 25 -1.628 -7.309 10.109 1.00 0.00 C ATOM 323 O ASP A 25 -1.491 -7.738 11.254 1.00 0.00 O ATOM 324 CB ASP A 25 -1.313 -9.598 8.971 1.00 0.00 C ATOM 325 CG ASP A 25 -1.748 -10.535 10.115 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.917 -10.476 10.572 1.00 0.00 O ATOM 327 OD2 ASP A 25 -0.928 -11.399 10.510 1.00 0.00 O ATOM 0 H ASP A 25 -0.964 -7.864 7.194 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.110 -8.409 9.109 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.478 -10.105 8.020 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.241 -9.417 9.054 1.00 0.00 H new ATOM 332 N ASN A 26 -1.417 -6.018 9.818 1.00 0.00 N ATOM 333 CA ASN A 26 -1.042 -4.946 10.754 1.00 0.00 C ATOM 334 C ASN A 26 0.246 -5.214 11.571 1.00 0.00 C ATOM 335 O ASN A 26 0.411 -4.726 12.696 1.00 0.00 O ATOM 336 CB ASN A 26 -2.277 -4.542 11.583 1.00 0.00 C ATOM 337 CG ASN A 26 -2.142 -3.186 12.262 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.404 -2.308 11.836 1.00 0.00 O ATOM 339 ND2 ASN A 26 -2.873 -2.953 13.330 1.00 0.00 N ATOM 0 H ASN A 26 -1.509 -5.671 8.863 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.737 -4.077 10.171 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.151 -4.527 10.932 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.458 -5.302 12.343 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.822 -2.047 13.795 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.491 -3.678 13.693 1.00 0.00 H new ATOM 346 N ARG A 27 1.174 -5.995 10.997 1.00 0.00 N ATOM 347 CA ARG A 27 2.499 -6.322 11.564 1.00 0.00 C ATOM 348 C ARG A 27 3.630 -5.447 11.005 1.00 0.00 C ATOM 349 O ARG A 27 4.689 -5.347 11.633 1.00 0.00 O ATOM 350 CB ARG A 27 2.766 -7.824 11.370 1.00 0.00 C ATOM 351 CG ARG A 27 1.976 -8.606 12.433 1.00 0.00 C ATOM 352 CD ARG A 27 1.579 -9.993 11.964 1.00 0.00 C ATOM 353 NE ARG A 27 2.727 -10.908 11.810 1.00 0.00 N ATOM 354 CZ ARG A 27 2.688 -12.102 11.250 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.595 -12.608 10.747 1.00 0.00 N ATOM 356 NH2 ARG A 27 3.768 -12.828 11.188 1.00 0.00 N ATOM 0 H ARG A 27 1.020 -6.435 10.090 1.00 0.00 H new ATOM 0 HA ARG A 27 2.482 -6.096 12.630 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.464 -8.135 10.370 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.832 -8.033 11.461 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.578 -8.691 13.338 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.079 -8.046 12.698 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.874 -10.422 12.676 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.058 -9.911 11.010 1.00 0.00 H new ATOM 0 HE ARG A 27 3.628 -10.590 12.167 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.725 -12.076 10.778 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.610 -13.536 10.323 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.644 -12.473 11.572 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.738 -13.751 10.755 1.00 0.00 H new ATOM 370 N LEU A 28 3.400 -4.793 9.864 1.00 0.00 N ATOM 371 CA LEU A 28 4.324 -3.877 9.187 1.00 0.00 C ATOM 372 C LEU A 28 3.625 -2.516 8.949 1.00 0.00 C ATOM 373 O LEU A 28 2.418 -2.474 8.685 1.00 0.00 O ATOM 374 CB LEU A 28 4.799 -4.591 7.896 1.00 0.00 C ATOM 375 CG LEU A 28 6.200 -4.291 7.329 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.415 -2.833 7.000 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.325 -4.701 8.281 1.00 0.00 C ATOM 0 H LEU A 28 2.519 -4.893 9.360 1.00 0.00 H new ATOM 0 HA LEU A 28 5.205 -3.642 9.784 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.745 -5.664 8.079 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.075 -4.364 7.113 1.00 0.00 H new ATOM 0 HG LEU A 28 6.237 -4.885 6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.422 -2.694 6.606 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.686 -2.517 6.254 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.293 -2.234 7.903 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.288 -4.466 7.829 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.223 -4.158 9.220 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.266 -5.772 8.473 1.00 0.00 H new ATOM 389 N SER A 29 4.350 -1.401 9.080 1.00 0.00 N ATOM 390 CA SER A 29 3.836 -0.027 8.915 1.00 0.00 C ATOM 391 C SER A 29 3.996 0.500 7.485 1.00 0.00 C ATOM 392 O SER A 29 4.872 0.053 6.747 1.00 0.00 O ATOM 393 CB SER A 29 4.529 0.926 9.901 1.00 0.00 C ATOM 394 OG SER A 29 4.332 0.486 11.238 1.00 0.00 O ATOM 0 H SER A 29 5.343 -1.424 9.311 1.00 0.00 H new ATOM 0 HA SER A 29 2.768 -0.067 9.127 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.595 0.974 9.681 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.133 1.934 9.781 1.00 0.00 H new ATOM 0 HG SER A 29 4.780 1.102 11.854 1.00 0.00 H new ATOM 400 N ILE A 30 3.185 1.495 7.100 1.00 0.00 N ATOM 401 CA ILE A 30 3.204 2.137 5.770 1.00 0.00 C ATOM 402 C ILE A 30 4.617 2.640 5.438 1.00 0.00 C ATOM 403 O ILE A 30 5.180 2.269 4.410 1.00 0.00 O ATOM 404 CB ILE A 30 2.200 3.319 5.741 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.767 2.948 6.186 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.177 3.983 4.354 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.072 1.866 5.352 1.00 0.00 C ATOM 0 H ILE A 30 2.477 1.889 7.719 1.00 0.00 H new ATOM 0 HA ILE A 30 2.912 1.401 5.021 1.00 0.00 H new ATOM 0 HB ILE A 30 2.567 4.029 6.482 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.803 2.614 7.223 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.154 3.849 6.162 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.466 4.809 4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.171 4.361 4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.878 3.250 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.926 1.684 5.751 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.006 2.199 4.317 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.653 0.945 5.394 1.00 0.00 H new ATOM 419 N GLU A 31 5.223 3.438 6.323 1.00 0.00 N ATOM 420 CA GLU A 31 6.541 4.042 6.092 1.00 0.00 C ATOM 421 C GLU A 31 7.671 2.995 6.102 1.00 0.00 C ATOM 422 O GLU A 31 8.646 3.127 5.358 1.00 0.00 O ATOM 423 CB GLU A 31 6.811 5.132 7.140 1.00 0.00 C ATOM 424 CG GLU A 31 5.817 6.297 7.026 1.00 0.00 C ATOM 425 CD GLU A 31 6.156 7.408 8.038 1.00 0.00 C ATOM 426 OE1 GLU A 31 5.683 7.348 9.202 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.895 8.359 7.676 1.00 0.00 O ATOM 0 H GLU A 31 4.812 3.685 7.223 1.00 0.00 H new ATOM 0 HA GLU A 31 6.527 4.490 5.098 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.749 4.699 8.138 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.827 5.509 7.018 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.839 6.702 6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.804 5.935 7.203 1.00 0.00 H new ATOM 434 N GLN A 32 7.519 1.916 6.879 1.00 0.00 N ATOM 435 CA GLN A 32 8.468 0.806 6.940 1.00 0.00 C ATOM 436 C GLN A 32 8.386 -0.065 5.675 1.00 0.00 C ATOM 437 O GLN A 32 9.418 -0.500 5.170 1.00 0.00 O ATOM 438 CB GLN A 32 8.209 0.006 8.226 1.00 0.00 C ATOM 439 CG GLN A 32 8.654 0.733 9.508 1.00 0.00 C ATOM 440 CD GLN A 32 10.165 0.946 9.584 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.680 2.038 9.368 1.00 0.00 O ATOM 442 NE2 GLN A 32 10.936 -0.082 9.873 1.00 0.00 N ATOM 0 H GLN A 32 6.715 1.791 7.494 1.00 0.00 H new ATOM 0 HA GLN A 32 9.488 1.189 6.972 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.144 -0.217 8.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.731 -0.949 8.161 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.154 1.700 9.562 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.330 0.158 10.375 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.521 -0.996 10.055 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.948 0.036 9.915 1.00 0.00 H new ATOM 451 N ALA A 33 7.202 -0.266 5.093 1.00 0.00 N ATOM 452 CA ALA A 33 7.057 -0.963 3.820 1.00 0.00 C ATOM 453 C ALA A 33 7.617 -0.133 2.650 1.00 0.00 C ATOM 454 O ALA A 33 8.216 -0.694 1.738 1.00 0.00 O ATOM 455 CB ALA A 33 5.587 -1.346 3.610 1.00 0.00 C ATOM 0 H ALA A 33 6.319 0.051 5.493 1.00 0.00 H new ATOM 0 HA ALA A 33 7.648 -1.878 3.849 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.479 -1.867 2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.262 -1.999 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.974 -0.445 3.602 1.00 0.00 H new ATOM 461 N VAL A 34 7.496 1.199 2.697 1.00 0.00 N ATOM 462 CA VAL A 34 8.046 2.110 1.683 1.00 0.00 C ATOM 463 C VAL A 34 9.571 2.141 1.762 1.00 0.00 C ATOM 464 O VAL A 34 10.228 2.056 0.723 1.00 0.00 O ATOM 465 CB VAL A 34 7.446 3.526 1.824 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.125 4.569 0.925 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.957 3.525 1.456 1.00 0.00 C ATOM 0 H VAL A 34 7.007 1.682 3.450 1.00 0.00 H new ATOM 0 HA VAL A 34 7.767 1.735 0.698 1.00 0.00 H new ATOM 0 HB VAL A 34 7.605 3.797 2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.654 5.540 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.183 4.635 1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.021 4.273 -0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.555 4.533 1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.837 3.194 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.419 2.848 2.119 1.00 0.00 H new ATOM 477 N THR A 35 10.164 2.208 2.962 1.00 0.00 N ATOM 478 CA THR A 35 11.628 2.343 3.103 1.00 0.00 C ATOM 479 C THR A 35 12.399 1.079 2.688 1.00 0.00 C ATOM 480 O THR A 35 13.543 1.169 2.236 1.00 0.00 O ATOM 481 CB THR A 35 12.026 2.846 4.506 1.00 0.00 C ATOM 482 OG1 THR A 35 13.251 3.543 4.423 1.00 0.00 O ATOM 483 CG2 THR A 35 12.188 1.757 5.563 1.00 0.00 C ATOM 0 H THR A 35 9.659 2.171 3.847 1.00 0.00 H new ATOM 0 HA THR A 35 11.931 3.111 2.391 1.00 0.00 H new ATOM 0 HB THR A 35 11.197 3.478 4.825 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.505 3.865 5.313 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.468 2.211 6.513 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.246 1.221 5.681 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.965 1.060 5.251 1.00 0.00 H new ATOM 491 N LEU A 36 11.759 -0.097 2.756 1.00 0.00 N ATOM 492 CA LEU A 36 12.309 -1.363 2.261 1.00 0.00 C ATOM 493 C LEU A 36 12.074 -1.576 0.756 1.00 0.00 C ATOM 494 O LEU A 36 12.889 -2.226 0.099 1.00 0.00 O ATOM 495 CB LEU A 36 11.725 -2.533 3.077 1.00 0.00 C ATOM 496 CG LEU A 36 12.021 -2.488 4.590 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.352 -3.682 5.264 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.516 -2.495 4.912 1.00 0.00 C ATOM 0 H LEU A 36 10.829 -0.195 3.164 1.00 0.00 H new ATOM 0 HA LEU A 36 13.390 -1.322 2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.645 -2.551 2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 36 12.116 -3.467 2.674 1.00 0.00 H new ATOM 0 HG LEU A 36 11.621 -1.547 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.557 -3.657 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 36 10.275 -3.637 5.099 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.745 -4.606 4.841 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.656 -2.462 5.993 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.969 -3.403 4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.990 -1.625 4.458 1.00 0.00 H new ATOM 686 N ASP A 51 2.694 7.288 -5.654 1.00 0.00 N ATOM 687 CA ASP A 51 3.795 6.989 -4.730 1.00 0.00 C ATOM 688 C ASP A 51 3.490 5.753 -3.869 1.00 0.00 C ATOM 689 O ASP A 51 2.339 5.492 -3.513 1.00 0.00 O ATOM 690 CB ASP A 51 4.082 8.208 -3.851 1.00 0.00 C ATOM 691 CG ASP A 51 5.359 8.029 -3.021 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.264 7.479 -1.897 1.00 0.00 O ATOM 693 OD2 ASP A 51 6.450 8.404 -3.509 1.00 0.00 O ATOM 0 HA ASP A 51 4.683 6.760 -5.320 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.179 9.093 -4.479 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.237 8.381 -3.184 1.00 0.00 H new ATOM 698 N ALA A 52 4.532 5.007 -3.495 1.00 0.00 N ATOM 699 CA ALA A 52 4.420 3.800 -2.672 1.00 0.00 C ATOM 700 C ALA A 52 3.669 4.052 -1.347 1.00 0.00 C ATOM 701 O ALA A 52 2.857 3.218 -0.949 1.00 0.00 O ATOM 702 CB ALA A 52 5.830 3.245 -2.426 1.00 0.00 C ATOM 0 H ALA A 52 5.492 5.228 -3.759 1.00 0.00 H new ATOM 0 HA ALA A 52 3.822 3.064 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.765 2.345 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.297 3.002 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.430 3.993 -1.908 1.00 0.00 H new ATOM 708 N LYS A 53 3.865 5.210 -0.703 1.00 0.00 N ATOM 709 CA LYS A 53 3.161 5.590 0.537 1.00 0.00 C ATOM 710 C LYS A 53 1.653 5.624 0.309 1.00 0.00 C ATOM 711 O LYS A 53 0.909 4.920 0.982 1.00 0.00 O ATOM 712 CB LYS A 53 3.746 6.927 1.049 1.00 0.00 C ATOM 713 CG LYS A 53 3.458 7.251 2.531 1.00 0.00 C ATOM 714 CD LYS A 53 1.992 7.575 2.851 1.00 0.00 C ATOM 715 CE LYS A 53 1.809 7.849 4.343 1.00 0.00 C ATOM 716 NZ LYS A 53 0.367 8.024 4.658 1.00 0.00 N ATOM 0 H LYS A 53 4.522 5.919 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 53 3.319 4.845 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.826 6.912 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.351 7.736 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.768 6.402 3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.075 8.099 2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.673 8.444 2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.357 6.742 2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.219 7.023 4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.362 8.744 4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.241 8.074 5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.021 8.903 4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.171 7.217 4.282 1.00 0.00 H new ATOM 730 N GLU A 54 1.210 6.392 -0.683 1.00 0.00 N ATOM 731 CA GLU A 54 -0.212 6.514 -1.053 1.00 0.00 C ATOM 732 C GLU A 54 -0.830 5.155 -1.421 1.00 0.00 C ATOM 733 O GLU A 54 -1.937 4.836 -0.983 1.00 0.00 O ATOM 734 CB GLU A 54 -0.315 7.521 -2.212 1.00 0.00 C ATOM 735 CG GLU A 54 -1.745 7.826 -2.690 1.00 0.00 C ATOM 736 CD GLU A 54 -2.645 8.534 -1.659 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.161 9.070 -0.631 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.877 8.577 -1.899 1.00 0.00 O ATOM 0 H GLU A 54 1.829 6.957 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.784 6.874 -0.198 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.155 8.455 -1.903 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.259 7.139 -3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.687 8.446 -3.585 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.221 6.890 -2.981 1.00 0.00 H new ATOM 745 N ILE A 55 -0.091 4.313 -2.159 1.00 0.00 N ATOM 746 CA ILE A 55 -0.510 2.960 -2.547 1.00 0.00 C ATOM 747 C ILE A 55 -0.697 2.058 -1.313 1.00 0.00 C ATOM 748 O ILE A 55 -1.745 1.428 -1.171 1.00 0.00 O ATOM 749 CB ILE A 55 0.490 2.363 -3.570 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.451 3.140 -4.911 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.182 0.879 -3.818 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.733 2.962 -5.739 1.00 0.00 C ATOM 0 H ILE A 55 0.834 4.560 -2.510 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.483 3.020 -3.035 1.00 0.00 H new ATOM 0 HB ILE A 55 1.491 2.455 -3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.404 2.803 -5.497 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.300 4.200 -4.707 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.893 0.475 -4.539 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.263 0.329 -2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.830 0.778 -4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.649 3.528 -6.667 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.588 3.325 -5.169 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.873 1.906 -5.970 1.00 0.00 H new ATOM 764 N LEU A 56 0.272 2.034 -0.387 1.00 0.00 N ATOM 765 CA LEU A 56 0.165 1.270 0.864 1.00 0.00 C ATOM 766 C LEU A 56 -0.958 1.793 1.775 1.00 0.00 C ATOM 767 O LEU A 56 -1.670 0.984 2.359 1.00 0.00 O ATOM 768 CB LEU A 56 1.507 1.263 1.635 1.00 0.00 C ATOM 769 CG LEU A 56 2.490 0.104 1.381 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.830 -1.265 1.451 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.223 0.222 0.055 1.00 0.00 C ATOM 0 H LEU A 56 1.151 2.543 -0.484 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.085 0.248 0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.026 2.194 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.278 1.277 2.701 1.00 0.00 H new ATOM 0 HG LEU A 56 3.213 0.190 2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.575 -2.038 1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.398 -1.410 2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.044 -1.329 0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.900 -0.624 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.500 0.226 -0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.796 1.149 0.037 1.00 0.00 H new ATOM 783 N THR A 57 -1.160 3.109 1.876 1.00 0.00 N ATOM 784 CA THR A 57 -2.260 3.693 2.664 1.00 0.00 C ATOM 785 C THR A 57 -3.628 3.250 2.130 1.00 0.00 C ATOM 786 O THR A 57 -4.458 2.797 2.919 1.00 0.00 O ATOM 787 CB THR A 57 -2.139 5.229 2.738 1.00 0.00 C ATOM 788 OG1 THR A 57 -1.033 5.579 3.552 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.350 5.920 3.367 1.00 0.00 C ATOM 0 H THR A 57 -0.570 3.803 1.417 1.00 0.00 H new ATOM 0 HA THR A 57 -2.178 3.314 3.683 1.00 0.00 H new ATOM 0 HB THR A 57 -2.040 5.557 1.703 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.310 5.591 4.492 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.187 6.998 3.382 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.242 5.696 2.781 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.486 5.559 4.387 1.00 0.00 H new ATOM 797 N ARG A 58 -3.855 3.277 0.805 1.00 0.00 N ATOM 798 CA ARG A 58 -5.111 2.799 0.193 1.00 0.00 C ATOM 799 C ARG A 58 -5.291 1.291 0.346 1.00 0.00 C ATOM 800 O ARG A 58 -6.398 0.837 0.639 1.00 0.00 O ATOM 801 CB ARG A 58 -5.176 3.192 -1.293 1.00 0.00 C ATOM 802 CG ARG A 58 -5.281 4.703 -1.511 1.00 0.00 C ATOM 803 CD ARG A 58 -5.327 5.027 -3.008 1.00 0.00 C ATOM 804 NE ARG A 58 -5.245 6.478 -3.223 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.691 7.187 -4.239 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.317 6.662 -5.256 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.492 8.468 -4.225 1.00 0.00 N ATOM 0 H ARG A 58 -3.177 3.629 0.129 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.928 3.283 0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.286 2.819 -1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.035 2.704 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.177 5.086 -1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.429 5.203 -1.051 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.502 4.530 -3.519 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.249 4.641 -3.442 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.780 7.008 -2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.481 5.656 -5.290 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.642 7.258 -6.018 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.002 8.899 -3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.826 9.044 -4.998 1.00 0.00 H new ATOM 821 N PHE A 59 -4.218 0.507 0.200 1.00 0.00 N ATOM 822 CA PHE A 59 -4.236 -0.943 0.418 1.00 0.00 C ATOM 823 C PHE A 59 -4.579 -1.308 1.866 1.00 0.00 C ATOM 824 O PHE A 59 -5.450 -2.147 2.094 1.00 0.00 O ATOM 825 CB PHE A 59 -2.886 -1.529 -0.019 1.00 0.00 C ATOM 826 CG PHE A 59 -2.760 -3.008 0.263 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.661 -3.910 -0.329 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.805 -3.478 1.184 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.632 -5.271 0.017 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.747 -4.849 1.501 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.666 -5.742 0.920 1.00 0.00 C ATOM 0 H PHE A 59 -3.303 0.865 -0.076 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.028 -1.381 -0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.751 -1.356 -1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.084 -0.998 0.494 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.379 -3.555 -1.053 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.117 -2.787 1.648 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.351 -5.954 -0.411 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.999 -5.214 2.189 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.628 -6.792 1.169 1.00 0.00 H new ATOM 841 N LYS A 60 -3.966 -0.640 2.857 1.00 0.00 N ATOM 842 CA LYS A 60 -4.204 -0.928 4.280 1.00 0.00 C ATOM 843 C LYS A 60 -5.592 -0.469 4.753 1.00 0.00 C ATOM 844 O LYS A 60 -6.243 -1.174 5.524 1.00 0.00 O ATOM 845 CB LYS A 60 -3.058 -0.353 5.131 1.00 0.00 C ATOM 846 CG LYS A 60 -3.039 -1.005 6.525 1.00 0.00 C ATOM 847 CD LYS A 60 -1.869 -0.495 7.375 1.00 0.00 C ATOM 848 CE LYS A 60 -1.792 -1.298 8.683 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.574 -0.966 9.465 1.00 0.00 N ATOM 0 H LYS A 60 -3.295 0.111 2.695 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.208 -2.010 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.105 -0.524 4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.177 0.726 5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.978 -0.796 7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.967 -2.087 6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.935 -0.592 6.822 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.001 0.565 7.594 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.677 -1.096 9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.798 -2.364 8.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.648 -1.381 10.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.263 -1.351 8.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.483 0.067 9.545 1.00 0.00 H new ATOM 863 N ASP A 61 -6.098 0.640 4.212 1.00 0.00 N ATOM 864 CA ASP A 61 -7.480 1.109 4.420 1.00 0.00 C ATOM 865 C ASP A 61 -8.542 0.224 3.729 1.00 0.00 C ATOM 866 O ASP A 61 -9.729 0.304 4.058 1.00 0.00 O ATOM 867 CB ASP A 61 -7.565 2.567 3.929 1.00 0.00 C ATOM 868 CG ASP A 61 -8.925 3.227 4.221 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.256 3.427 5.415 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.654 3.584 3.261 1.00 0.00 O ATOM 0 H ASP A 61 -5.554 1.253 3.605 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.709 1.044 5.484 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.776 3.150 4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.379 2.593 2.855 1.00 0.00 H new ATOM 875 N GLY A 62 -8.137 -0.644 2.788 1.00 0.00 N ATOM 876 CA GLY A 62 -9.022 -1.532 2.023 1.00 0.00 C ATOM 877 C GLY A 62 -9.690 -0.873 0.805 1.00 0.00 C ATOM 878 O GLY A 62 -10.592 -1.460 0.206 1.00 0.00 O ATOM 0 H GLY A 62 -7.155 -0.749 2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.446 -2.393 1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.799 -1.910 2.687 1.00 0.00 H new ATOM 882 N GLY A 63 -9.265 0.339 0.426 1.00 0.00 N ATOM 883 CA GLY A 63 -9.696 1.035 -0.789 1.00 0.00 C ATOM 884 C GLY A 63 -8.998 0.559 -2.077 1.00 0.00 C ATOM 885 O GLY A 63 -9.375 0.973 -3.179 1.00 0.00 O ATOM 0 H GLY A 63 -8.592 0.876 0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.772 0.906 -0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.514 2.103 -0.665 1.00 0.00 H new ATOM 889 N LEU A 64 -7.985 -0.312 -1.959 1.00 0.00 N ATOM 890 CA LEU A 64 -7.198 -0.901 -3.045 1.00 0.00 C ATOM 891 C LEU A 64 -7.045 -2.421 -2.834 1.00 0.00 C ATOM 892 O LEU A 64 -6.832 -2.873 -1.710 1.00 0.00 O ATOM 893 CB LEU A 64 -5.826 -0.199 -3.066 1.00 0.00 C ATOM 894 CG LEU A 64 -4.997 -0.386 -4.342 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.589 0.408 -5.501 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.572 0.121 -4.117 1.00 0.00 C ATOM 0 H LEU A 64 -7.677 -0.642 -1.045 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.699 -0.759 -4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.983 0.868 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.242 -0.561 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 64 -5.000 -1.449 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.981 0.257 -6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.606 0.068 -5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.603 1.468 -5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.989 -0.015 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.599 1.180 -3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.111 -0.439 -3.304 1.00 0.00 H new ATOM 908 N ASP A 65 -7.128 -3.206 -3.908 1.00 0.00 N ATOM 909 CA ASP A 65 -6.900 -4.659 -3.888 1.00 0.00 C ATOM 910 C ASP A 65 -5.403 -5.010 -3.899 1.00 0.00 C ATOM 911 O ASP A 65 -4.584 -4.229 -4.390 1.00 0.00 O ATOM 912 CB ASP A 65 -7.639 -5.347 -5.045 1.00 0.00 C ATOM 913 CG ASP A 65 -9.111 -4.917 -5.152 1.00 0.00 C ATOM 914 OD1 ASP A 65 -9.947 -5.442 -4.380 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.436 -4.067 -6.014 1.00 0.00 O ATOM 0 H ASP A 65 -7.359 -2.848 -4.835 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.308 -5.036 -2.950 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.130 -5.119 -5.982 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.590 -6.427 -4.910 1.00 0.00 H new ATOM 920 N ARG A 66 -5.017 -6.195 -3.401 1.00 0.00 N ATOM 921 CA ARG A 66 -3.599 -6.603 -3.339 1.00 0.00 C ATOM 922 C ARG A 66 -2.967 -6.762 -4.726 1.00 0.00 C ATOM 923 O ARG A 66 -1.814 -6.391 -4.921 1.00 0.00 O ATOM 924 CB ARG A 66 -3.447 -7.872 -2.479 1.00 0.00 C ATOM 925 CG ARG A 66 -2.017 -7.991 -1.916 1.00 0.00 C ATOM 926 CD ARG A 66 -1.897 -9.043 -0.805 1.00 0.00 C ATOM 927 NE ARG A 66 -1.820 -10.419 -1.331 1.00 0.00 N ATOM 928 CZ ARG A 66 -2.769 -11.329 -1.421 1.00 0.00 C ATOM 929 NH1 ARG A 66 -4.019 -11.106 -1.127 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.434 -12.523 -1.811 1.00 0.00 N ATOM 0 H ARG A 66 -5.666 -6.891 -3.034 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.044 -5.798 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.164 -7.847 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -3.680 -8.752 -3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.333 -8.246 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.703 -7.022 -1.527 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.008 -8.836 -0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -2.755 -8.961 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.903 -10.707 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -4.310 -10.183 -0.806 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.706 -11.855 -1.218 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -1.461 -12.732 -2.036 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.144 -13.251 -1.892 1.00 0.00 H new ATOM 944 N ALA A 67 -3.747 -7.219 -5.710 1.00 0.00 N ATOM 945 CA ALA A 67 -3.332 -7.291 -7.112 1.00 0.00 C ATOM 946 C ALA A 67 -3.068 -5.899 -7.724 1.00 0.00 C ATOM 947 O ALA A 67 -2.089 -5.711 -8.457 1.00 0.00 O ATOM 948 CB ALA A 67 -4.421 -8.035 -7.888 1.00 0.00 C ATOM 0 H ALA A 67 -4.697 -7.554 -5.552 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.384 -7.826 -7.174 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.137 -8.103 -8.938 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.539 -9.038 -7.478 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.363 -7.494 -7.801 1.00 0.00 H new ATOM 954 N ALA A 68 -3.897 -4.905 -7.381 1.00 0.00 N ATOM 955 CA ALA A 68 -3.699 -3.520 -7.797 1.00 0.00 C ATOM 956 C ALA A 68 -2.512 -2.860 -7.067 1.00 0.00 C ATOM 957 O ALA A 68 -1.728 -2.150 -7.691 1.00 0.00 O ATOM 958 CB ALA A 68 -5.002 -2.746 -7.580 1.00 0.00 C ATOM 0 H ALA A 68 -4.727 -5.045 -6.804 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.444 -3.502 -8.857 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.865 -1.709 -7.888 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.797 -3.198 -8.173 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.273 -2.778 -6.525 1.00 0.00 H new ATOM 964 N ALA A 69 -2.312 -3.162 -5.778 1.00 0.00 N ATOM 965 CA ALA A 69 -1.138 -2.703 -5.025 1.00 0.00 C ATOM 966 C ALA A 69 0.168 -3.243 -5.641 1.00 0.00 C ATOM 967 O ALA A 69 1.081 -2.464 -5.918 1.00 0.00 O ATOM 968 CB ALA A 69 -1.299 -3.110 -3.553 1.00 0.00 C ATOM 0 H ALA A 69 -2.957 -3.730 -5.229 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.071 -1.616 -5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.431 -2.773 -2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.200 -2.651 -3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.380 -4.195 -3.482 1.00 0.00 H new ATOM 974 N GLN A 70 0.235 -4.538 -5.972 1.00 0.00 N ATOM 975 CA GLN A 70 1.384 -5.139 -6.672 1.00 0.00 C ATOM 976 C GLN A 70 1.654 -4.456 -8.028 1.00 0.00 C ATOM 977 O GLN A 70 2.798 -4.097 -8.315 1.00 0.00 O ATOM 978 CB GLN A 70 1.141 -6.643 -6.898 1.00 0.00 C ATOM 979 CG GLN A 70 1.204 -7.460 -5.601 1.00 0.00 C ATOM 980 CD GLN A 70 0.722 -8.903 -5.757 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.445 -9.407 -6.840 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.601 -9.624 -4.666 1.00 0.00 N ATOM 0 H GLN A 70 -0.508 -5.204 -5.762 1.00 0.00 H new ATOM 0 HA GLN A 70 2.260 -4.995 -6.039 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.165 -6.782 -7.362 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.884 -7.025 -7.598 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.231 -7.467 -5.237 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.600 -6.965 -4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.828 -9.218 -3.758 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.280 -10.590 -4.726 1.00 0.00 H new ATOM 991 N ALA A 71 0.609 -4.210 -8.827 1.00 0.00 N ATOM 992 CA ALA A 71 0.713 -3.567 -10.140 1.00 0.00 C ATOM 993 C ALA A 71 1.294 -2.139 -10.044 1.00 0.00 C ATOM 994 O ALA A 71 2.292 -1.802 -10.690 1.00 0.00 O ATOM 995 CB ALA A 71 -0.688 -3.567 -10.767 1.00 0.00 C ATOM 0 H ALA A 71 -0.348 -4.457 -8.574 1.00 0.00 H new ATOM 0 HA ALA A 71 1.408 -4.123 -10.769 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.647 -3.094 -11.748 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -1.039 -4.593 -10.873 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.374 -3.013 -10.126 1.00 0.00 H new ATOM 1001 N LEU A 72 0.711 -1.311 -9.173 1.00 0.00 N ATOM 1002 CA LEU A 72 1.086 0.090 -8.975 1.00 0.00 C ATOM 1003 C LEU A 72 2.478 0.248 -8.339 1.00 0.00 C ATOM 1004 O LEU A 72 3.208 1.177 -8.697 1.00 0.00 O ATOM 1005 CB LEU A 72 -0.020 0.756 -8.136 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.272 1.228 -8.904 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.736 0.377 -10.083 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.459 1.333 -7.952 1.00 0.00 C ATOM 0 H LEU A 72 -0.057 -1.606 -8.569 1.00 0.00 H new ATOM 0 HA LEU A 72 1.168 0.586 -9.942 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.336 0.052 -7.367 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.411 1.616 -7.623 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.948 2.181 -9.323 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.624 0.826 -10.528 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.943 0.325 -10.829 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.973 -0.628 -9.735 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.339 1.667 -8.503 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.657 0.357 -7.509 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.231 2.050 -7.164 1.00 0.00 H new ATOM 1020 N LEU A 73 2.890 -0.670 -7.457 1.00 0.00 N ATOM 1021 CA LEU A 73 4.248 -0.712 -6.897 1.00 0.00 C ATOM 1022 C LEU A 73 5.294 -1.181 -7.925 1.00 0.00 C ATOM 1023 O LEU A 73 6.423 -0.680 -7.923 1.00 0.00 O ATOM 1024 CB LEU A 73 4.262 -1.613 -5.647 1.00 0.00 C ATOM 1025 CG LEU A 73 3.510 -1.026 -4.432 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.366 -2.069 -3.324 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.195 0.209 -3.848 1.00 0.00 C ATOM 0 H LEU A 73 2.285 -1.413 -7.108 1.00 0.00 H new ATOM 0 HA LEU A 73 4.526 0.304 -6.617 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.820 -2.576 -5.903 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.297 -1.803 -5.362 1.00 0.00 H new ATOM 0 HG LEU A 73 2.530 -0.730 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.833 -1.632 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.807 -2.926 -3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.355 -2.395 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.620 0.576 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.201 -0.054 -3.520 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.253 0.987 -4.609 1.00 0.00 H new ATOM 1039 N ALA A 74 4.934 -2.103 -8.822 1.00 0.00 N ATOM 1040 CA ALA A 74 5.780 -2.531 -9.943 1.00 0.00 C ATOM 1041 C ALA A 74 5.901 -1.458 -11.049 1.00 0.00 C ATOM 1042 O ALA A 74 6.949 -1.370 -11.698 1.00 0.00 O ATOM 1043 CB ALA A 74 5.236 -3.850 -10.498 1.00 0.00 C ATOM 0 H ALA A 74 4.034 -2.581 -8.791 1.00 0.00 H new ATOM 0 HA ALA A 74 6.793 -2.678 -9.569 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.857 -4.178 -11.332 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.251 -4.608 -9.715 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.212 -3.705 -10.843 1.00 0.00 H new ATOM 1049 N GLY A 75 4.882 -0.602 -11.208 1.00 0.00 N ATOM 1050 CA GLY A 75 4.954 0.673 -11.945 1.00 0.00 C ATOM 1051 C GLY A 75 3.899 0.906 -13.043 1.00 0.00 C ATOM 1052 O GLY A 75 4.068 1.850 -13.826 1.00 0.00 O ATOM 0 H GLY A 75 3.957 -0.780 -10.817 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.877 1.486 -11.223 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.941 0.745 -12.402 1.00 0.00 H new