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 26 ASN : amide:sc= 0.863 K(o=1.9,f=-3.7) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 180:sc= 1.06 (180deg=0) USER MOD Set 2.1: A 53 LYS NZ :NH3+ 174:sc= 0.773 (180deg=0) USER MOD Set 2.2: A 57 THR OG1 : rot 73:sc= 1.7 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 21 SER OG : rot 81:sc= 0.878 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.17) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.349 -10.077 -8.119 1.00 0.00 N ATOM 142 CA GLN A 13 5.064 -10.295 -7.441 1.00 0.00 C ATOM 143 C GLN A 13 5.229 -11.082 -6.127 1.00 0.00 C ATOM 144 O GLN A 13 4.411 -10.921 -5.224 1.00 0.00 O ATOM 145 CB GLN A 13 4.064 -10.969 -8.398 1.00 0.00 C ATOM 146 CG GLN A 13 4.480 -12.386 -8.843 1.00 0.00 C ATOM 147 CD GLN A 13 3.491 -13.053 -9.801 1.00 0.00 C ATOM 148 OE1 GLN A 13 2.479 -12.502 -10.219 1.00 0.00 O ATOM 149 NE2 GLN A 13 3.735 -14.290 -10.190 1.00 0.00 N ATOM 0 HA GLN A 13 4.660 -9.322 -7.161 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.091 -11.023 -7.911 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.944 -10.342 -9.282 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.456 -12.332 -9.324 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.594 -13.014 -7.960 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.570 -14.774 -9.858 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.089 -14.763 -10.822 1.00 0.00 H new ATOM 158 N ALA A 14 6.295 -11.884 -5.984 1.00 0.00 N ATOM 159 CA ALA A 14 6.577 -12.640 -4.760 1.00 0.00 C ATOM 160 C ALA A 14 7.252 -11.774 -3.677 1.00 0.00 C ATOM 161 O ALA A 14 6.902 -11.871 -2.500 1.00 0.00 O ATOM 162 CB ALA A 14 7.392 -13.886 -5.116 1.00 0.00 C ATOM 0 H ALA A 14 6.988 -12.025 -6.719 1.00 0.00 H new ATOM 0 HA ALA A 14 5.634 -12.959 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.605 -14.453 -4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.823 -14.508 -5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.329 -13.586 -5.585 1.00 0.00 H new ATOM 168 N ASP A 15 8.157 -10.873 -4.070 1.00 0.00 N ATOM 169 CA ASP A 15 8.737 -9.852 -3.176 1.00 0.00 C ATOM 170 C ASP A 15 7.660 -8.923 -2.607 1.00 0.00 C ATOM 171 O ASP A 15 7.649 -8.606 -1.416 1.00 0.00 O ATOM 172 CB ASP A 15 9.812 -9.013 -3.900 1.00 0.00 C ATOM 173 CG ASP A 15 10.965 -9.797 -4.554 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.352 -10.878 -4.045 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.530 -9.279 -5.547 1.00 0.00 O ATOM 0 H ASP A 15 8.514 -10.827 -5.024 1.00 0.00 H new ATOM 0 HA ASP A 15 9.206 -10.389 -2.351 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.321 -8.420 -4.672 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.239 -8.312 -3.183 1.00 0.00 H new ATOM 180 N LEU A 16 6.724 -8.522 -3.466 1.00 0.00 N ATOM 181 CA LEU A 16 5.602 -7.647 -3.131 1.00 0.00 C ATOM 182 C LEU A 16 4.558 -8.356 -2.266 1.00 0.00 C ATOM 183 O LEU A 16 4.152 -7.803 -1.249 1.00 0.00 O ATOM 184 CB LEU A 16 4.975 -7.096 -4.423 1.00 0.00 C ATOM 185 CG LEU A 16 5.872 -6.111 -5.189 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.377 -5.946 -6.627 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.880 -4.735 -4.526 1.00 0.00 C ATOM 0 H LEU A 16 6.726 -8.806 -4.446 1.00 0.00 H new ATOM 0 HA LEU A 16 5.983 -6.816 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.729 -7.931 -5.079 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.037 -6.599 -4.175 1.00 0.00 H new ATOM 0 HG LEU A 16 6.881 -6.522 -5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.023 -5.245 -7.156 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.398 -6.912 -7.132 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.356 -5.563 -6.619 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.524 -4.062 -5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.866 -4.335 -4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.256 -4.824 -3.507 1.00 0.00 H new ATOM 199 N ASP A 17 4.130 -9.567 -2.614 1.00 0.00 N ATOM 200 CA ASP A 17 3.124 -10.318 -1.844 1.00 0.00 C ATOM 201 C ASP A 17 3.571 -10.594 -0.397 1.00 0.00 C ATOM 202 O ASP A 17 2.770 -10.465 0.534 1.00 0.00 O ATOM 203 CB ASP A 17 2.830 -11.638 -2.563 1.00 0.00 C ATOM 204 CG ASP A 17 1.692 -12.435 -1.914 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.512 -12.066 -2.132 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.970 -13.446 -1.225 1.00 0.00 O ATOM 0 H ASP A 17 4.468 -10.062 -3.439 1.00 0.00 H new ATOM 0 HA ASP A 17 2.224 -9.706 -1.784 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.574 -11.430 -3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.733 -12.248 -2.574 1.00 0.00 H new ATOM 211 N ALA A 18 4.859 -10.895 -0.192 1.00 0.00 N ATOM 212 CA ALA A 18 5.445 -11.095 1.134 1.00 0.00 C ATOM 213 C ALA A 18 5.436 -9.808 1.982 1.00 0.00 C ATOM 214 O ALA A 18 5.113 -9.842 3.177 1.00 0.00 O ATOM 215 CB ALA A 18 6.872 -11.633 0.958 1.00 0.00 C ATOM 0 H ALA A 18 5.529 -11.007 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 18 4.837 -11.816 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.326 -11.788 1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.840 -12.580 0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.465 -10.913 0.394 1.00 0.00 H new ATOM 221 N LEU A 19 5.760 -8.670 1.362 1.00 0.00 N ATOM 222 CA LEU A 19 5.733 -7.348 1.995 1.00 0.00 C ATOM 223 C LEU A 19 4.297 -6.938 2.359 1.00 0.00 C ATOM 224 O LEU A 19 4.023 -6.534 3.490 1.00 0.00 O ATOM 225 CB LEU A 19 6.356 -6.347 1.003 1.00 0.00 C ATOM 226 CG LEU A 19 6.497 -4.919 1.561 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.815 -4.765 2.315 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.432 -3.915 0.411 1.00 0.00 C ATOM 0 H LEU A 19 6.055 -8.641 0.386 1.00 0.00 H new ATOM 0 HA LEU A 19 6.300 -7.364 2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.340 -6.709 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.744 -6.315 0.102 1.00 0.00 H new ATOM 0 HG LEU A 19 5.680 -4.729 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.896 -3.749 2.702 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.845 -5.472 3.144 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.646 -4.963 1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.532 -2.904 0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.242 -4.113 -0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.476 -4.012 -0.103 1.00 0.00 H new ATOM 240 N LEU A 20 3.377 -7.067 1.402 1.00 0.00 N ATOM 241 CA LEU A 20 1.984 -6.637 1.510 1.00 0.00 C ATOM 242 C LEU A 20 1.206 -7.470 2.541 1.00 0.00 C ATOM 243 O LEU A 20 0.439 -6.916 3.322 1.00 0.00 O ATOM 244 CB LEU A 20 1.326 -6.744 0.125 1.00 0.00 C ATOM 245 CG LEU A 20 1.834 -5.710 -0.906 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.480 -6.129 -2.330 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.203 -4.341 -0.656 1.00 0.00 C ATOM 0 H LEU A 20 3.590 -7.489 0.498 1.00 0.00 H new ATOM 0 HA LEU A 20 1.963 -5.604 1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.498 -7.746 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.248 -6.626 0.238 1.00 0.00 H new ATOM 0 HG LEU A 20 2.917 -5.657 -0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.851 -5.382 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.939 -7.093 -2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.397 -6.212 -2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.575 -3.629 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.119 -4.419 -0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.465 -3.997 0.345 1.00 0.00 H new ATOM 259 N SER A 21 1.429 -8.790 2.604 1.00 0.00 N ATOM 260 CA SER A 21 0.760 -9.666 3.580 1.00 0.00 C ATOM 261 C SER A 21 1.111 -9.309 5.031 1.00 0.00 C ATOM 262 O SER A 21 0.274 -9.467 5.924 1.00 0.00 O ATOM 263 CB SER A 21 1.118 -11.132 3.332 1.00 0.00 C ATOM 264 OG SER A 21 0.656 -11.558 2.062 1.00 0.00 O ATOM 0 H SER A 21 2.074 -9.280 1.984 1.00 0.00 H new ATOM 0 HA SER A 21 -0.310 -9.513 3.440 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.199 -11.262 3.393 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.678 -11.755 4.111 1.00 0.00 H new ATOM 0 HG SER A 21 1.282 -11.260 1.369 1.00 0.00 H new ATOM 270 N ALA A 22 2.316 -8.776 5.274 1.00 0.00 N ATOM 271 CA ALA A 22 2.743 -8.336 6.599 1.00 0.00 C ATOM 272 C ALA A 22 2.078 -7.011 7.025 1.00 0.00 C ATOM 273 O ALA A 22 1.735 -6.850 8.196 1.00 0.00 O ATOM 274 CB ALA A 22 4.275 -8.249 6.606 1.00 0.00 C ATOM 0 H ALA A 22 3.022 -8.639 4.550 1.00 0.00 H new ATOM 0 HA ALA A 22 2.417 -9.064 7.342 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.616 -7.921 7.588 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.696 -9.230 6.384 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.602 -7.534 5.851 1.00 0.00 H new ATOM 280 N VAL A 23 1.839 -6.077 6.097 1.00 0.00 N ATOM 281 CA VAL A 23 1.133 -4.815 6.417 1.00 0.00 C ATOM 282 C VAL A 23 -0.389 -4.999 6.463 1.00 0.00 C ATOM 283 O VAL A 23 -1.057 -4.393 7.303 1.00 0.00 O ATOM 284 CB VAL A 23 1.598 -3.662 5.498 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.492 -3.993 4.016 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.860 -2.347 5.749 1.00 0.00 C ATOM 0 H VAL A 23 2.120 -6.164 5.120 1.00 0.00 H new ATOM 0 HA VAL A 23 1.412 -4.522 7.429 1.00 0.00 H new ATOM 0 HB VAL A 23 2.648 -3.535 5.763 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.834 -3.142 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.112 -4.861 3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.454 -4.214 3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.237 -1.583 5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.207 -2.490 5.578 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.023 -2.029 6.779 1.00 0.00 H new ATOM 296 N ARG A 24 -0.937 -5.923 5.661 1.00 0.00 N ATOM 297 CA ARG A 24 -2.354 -6.316 5.684 1.00 0.00 C ATOM 298 C ARG A 24 -2.754 -6.993 7.002 1.00 0.00 C ATOM 299 O ARG A 24 -3.875 -6.793 7.470 1.00 0.00 O ATOM 300 CB ARG A 24 -2.643 -7.218 4.467 1.00 0.00 C ATOM 301 CG ARG A 24 -4.118 -7.614 4.238 1.00 0.00 C ATOM 302 CD ARG A 24 -5.079 -6.435 4.009 1.00 0.00 C ATOM 303 NE ARG A 24 -5.437 -5.754 5.266 1.00 0.00 N ATOM 304 CZ ARG A 24 -5.961 -4.554 5.414 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.340 -3.819 4.409 1.00 0.00 N ATOM 306 NH2 ARG A 24 -6.100 -4.033 6.595 1.00 0.00 N ATOM 0 H ARG A 24 -0.395 -6.430 4.962 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.965 -5.416 5.620 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.283 -6.710 3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.057 -8.131 4.572 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.170 -8.279 3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.464 -8.183 5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.617 -5.719 3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.985 -6.797 3.523 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.258 -6.274 6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.237 -4.166 3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.740 -2.896 4.575 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.802 -4.553 7.420 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.507 -3.103 6.698 1.00 0.00 H new ATOM 320 N ASP A 25 -1.843 -7.748 7.620 1.00 0.00 N ATOM 321 CA ASP A 25 -2.013 -8.381 8.937 1.00 0.00 C ATOM 322 C ASP A 25 -1.506 -7.501 10.110 1.00 0.00 C ATOM 323 O ASP A 25 -1.319 -7.981 11.230 1.00 0.00 O ATOM 324 CB ASP A 25 -1.380 -9.784 8.906 1.00 0.00 C ATOM 325 CG ASP A 25 -1.858 -10.688 10.058 1.00 0.00 C ATOM 326 OD1 ASP A 25 -3.075 -10.709 10.371 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.024 -11.427 10.638 1.00 0.00 O ATOM 0 H ASP A 25 -0.932 -7.945 7.205 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.079 -8.489 9.136 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.616 -10.262 7.955 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.295 -9.688 8.954 1.00 0.00 H new ATOM 332 N ASN A 26 -1.282 -6.200 9.858 1.00 0.00 N ATOM 333 CA ASN A 26 -0.877 -5.187 10.837 1.00 0.00 C ATOM 334 C ASN A 26 0.476 -5.450 11.546 1.00 0.00 C ATOM 335 O ASN A 26 0.743 -4.904 12.621 1.00 0.00 O ATOM 336 CB ASN A 26 -2.064 -4.905 11.783 1.00 0.00 C ATOM 337 CG ASN A 26 -1.963 -3.562 12.495 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.915 -2.510 11.873 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.940 -3.545 13.809 1.00 0.00 N ATOM 0 H ASN A 26 -1.384 -5.812 8.920 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.644 -4.271 10.294 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.991 -4.936 11.210 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.123 -5.699 12.527 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.882 -2.656 14.307 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.980 -4.420 14.331 1.00 0.00 H new ATOM 346 N ARG A 27 1.344 -6.281 10.952 1.00 0.00 N ATOM 347 CA ARG A 27 2.704 -6.573 11.450 1.00 0.00 C ATOM 348 C ARG A 27 3.736 -5.534 10.989 1.00 0.00 C ATOM 349 O ARG A 27 4.734 -5.313 11.682 1.00 0.00 O ATOM 350 CB ARG A 27 3.169 -7.975 11.006 1.00 0.00 C ATOM 351 CG ARG A 27 2.156 -9.114 11.177 1.00 0.00 C ATOM 352 CD ARG A 27 1.678 -9.321 12.619 1.00 0.00 C ATOM 353 NE ARG A 27 0.634 -10.357 12.651 1.00 0.00 N ATOM 354 CZ ARG A 27 0.111 -10.979 13.684 1.00 0.00 C ATOM 355 NH1 ARG A 27 0.483 -10.760 14.914 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.828 -11.847 13.465 1.00 0.00 N ATOM 0 H ARG A 27 1.119 -6.782 10.093 1.00 0.00 H new ATOM 0 HA ARG A 27 2.642 -6.532 12.537 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.452 -7.924 9.955 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.068 -8.230 11.566 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.291 -8.913 10.545 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.605 -10.041 10.819 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.516 -9.615 13.251 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.288 -8.386 13.021 1.00 0.00 H new ATOM 0 HE ARG A 27 0.263 -10.632 11.742 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.214 -10.077 15.112 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.043 -11.272 15.679 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.141 -12.030 12.512 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.254 -12.346 14.246 1.00 0.00 H new ATOM 370 N LEU A 28 3.502 -4.902 9.833 1.00 0.00 N ATOM 371 CA LEU A 28 4.423 -3.974 9.155 1.00 0.00 C ATOM 372 C LEU A 28 3.714 -2.614 8.951 1.00 0.00 C ATOM 373 O LEU A 28 2.513 -2.581 8.680 1.00 0.00 O ATOM 374 CB LEU A 28 4.860 -4.672 7.842 1.00 0.00 C ATOM 375 CG LEU A 28 6.245 -4.360 7.254 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.461 -2.886 6.979 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.397 -4.812 8.149 1.00 0.00 C ATOM 0 H LEU A 28 2.629 -5.027 9.320 1.00 0.00 H new ATOM 0 HA LEU A 28 5.318 -3.749 9.734 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.809 -5.748 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.118 -4.432 7.080 1.00 0.00 H new ATOM 0 HG LEU A 28 6.250 -4.922 6.320 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.458 -2.735 6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.715 -2.536 6.265 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.365 -2.325 7.908 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.346 -4.562 7.675 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.329 -4.307 9.113 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.340 -5.890 8.299 1.00 0.00 H new ATOM 389 N SER A 29 4.425 -1.492 9.102 1.00 0.00 N ATOM 390 CA SER A 29 3.877 -0.122 8.965 1.00 0.00 C ATOM 391 C SER A 29 3.970 0.406 7.527 1.00 0.00 C ATOM 392 O SER A 29 4.816 -0.042 6.750 1.00 0.00 O ATOM 393 CB SER A 29 4.593 0.834 9.931 1.00 0.00 C ATOM 394 OG SER A 29 4.476 0.372 11.271 1.00 0.00 O ATOM 0 H SER A 29 5.420 -1.502 9.328 1.00 0.00 H new ATOM 0 HA SER A 29 2.818 -0.171 9.220 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.645 0.914 9.659 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.165 1.833 9.846 1.00 0.00 H new ATOM 0 HG SER A 29 4.939 0.992 11.872 1.00 0.00 H new ATOM 400 N ILE A 30 3.160 1.412 7.171 1.00 0.00 N ATOM 401 CA ILE A 30 3.169 2.075 5.846 1.00 0.00 C ATOM 402 C ILE A 30 4.580 2.563 5.488 1.00 0.00 C ATOM 403 O ILE A 30 5.119 2.202 4.443 1.00 0.00 O ATOM 404 CB ILE A 30 2.182 3.274 5.850 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.730 2.902 6.239 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.187 4.017 4.499 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.013 1.955 5.273 1.00 0.00 C ATOM 0 H ILE A 30 2.462 1.801 7.805 1.00 0.00 H new ATOM 0 HA ILE A 30 2.855 1.349 5.096 1.00 0.00 H new ATOM 0 HB ILE A 30 2.555 3.935 6.632 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.743 2.443 7.228 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.147 3.820 6.321 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.485 4.850 4.539 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.188 4.397 4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.891 3.331 3.705 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.995 1.759 5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.041 2.414 4.286 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.564 1.017 5.207 1.00 0.00 H new ATOM 419 N GLU A 31 5.211 3.339 6.372 1.00 0.00 N ATOM 420 CA GLU A 31 6.524 3.949 6.107 1.00 0.00 C ATOM 421 C GLU A 31 7.653 2.905 6.076 1.00 0.00 C ATOM 422 O GLU A 31 8.615 3.049 5.317 1.00 0.00 O ATOM 423 CB GLU A 31 6.825 5.024 7.162 1.00 0.00 C ATOM 424 CG GLU A 31 5.849 6.207 7.081 1.00 0.00 C ATOM 425 CD GLU A 31 6.227 7.310 8.092 1.00 0.00 C ATOM 426 OE1 GLU A 31 5.784 7.245 9.266 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.979 8.250 7.724 1.00 0.00 O ATOM 0 H GLU A 31 4.830 3.564 7.291 1.00 0.00 H new ATOM 0 HA GLU A 31 6.480 4.408 5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.773 4.580 8.156 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.844 5.386 7.028 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.854 6.618 6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.835 5.860 7.279 1.00 0.00 H new ATOM 434 N GLN A 32 7.509 1.816 6.839 1.00 0.00 N ATOM 435 CA GLN A 32 8.450 0.700 6.838 1.00 0.00 C ATOM 436 C GLN A 32 8.304 -0.149 5.566 1.00 0.00 C ATOM 437 O GLN A 32 9.306 -0.537 4.968 1.00 0.00 O ATOM 438 CB GLN A 32 8.240 -0.113 8.126 1.00 0.00 C ATOM 439 CG GLN A 32 8.714 0.619 9.393 1.00 0.00 C ATOM 440 CD GLN A 32 10.220 0.884 9.390 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.686 1.991 9.148 1.00 0.00 O ATOM 442 NE2 GLN A 32 11.037 -0.114 9.650 1.00 0.00 N ATOM 0 H GLN A 32 6.726 1.687 7.480 1.00 0.00 H new ATOM 0 HA GLN A 32 9.475 1.071 6.826 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.181 -0.352 8.228 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.774 -1.060 8.041 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.182 1.566 9.481 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.455 0.025 10.270 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.662 -1.041 9.853 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.045 0.039 9.649 1.00 0.00 H new ATOM 451 N ALA A 33 7.086 -0.355 5.059 1.00 0.00 N ATOM 452 CA ALA A 33 6.880 -1.044 3.785 1.00 0.00 C ATOM 453 C ALA A 33 7.443 -0.242 2.599 1.00 0.00 C ATOM 454 O ALA A 33 7.987 -0.835 1.671 1.00 0.00 O ATOM 455 CB ALA A 33 5.392 -1.387 3.615 1.00 0.00 C ATOM 0 H ALA A 33 6.225 -0.053 5.514 1.00 0.00 H new ATOM 0 HA ALA A 33 7.441 -1.978 3.798 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.243 -1.900 2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.072 -2.035 4.431 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.803 -0.470 3.628 1.00 0.00 H new ATOM 461 N VAL A 34 7.412 1.097 2.663 1.00 0.00 N ATOM 462 CA VAL A 34 8.027 1.977 1.657 1.00 0.00 C ATOM 463 C VAL A 34 9.556 1.933 1.753 1.00 0.00 C ATOM 464 O VAL A 34 10.223 1.853 0.723 1.00 0.00 O ATOM 465 CB VAL A 34 7.489 3.418 1.783 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.193 4.393 0.838 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.995 3.476 1.446 1.00 0.00 C ATOM 0 H VAL A 34 6.956 1.605 3.421 1.00 0.00 H new ATOM 0 HA VAL A 34 7.751 1.611 0.668 1.00 0.00 H new ATOM 0 HB VAL A 34 7.676 3.709 2.817 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.776 5.391 0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.259 4.413 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.047 4.070 -0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.640 4.502 1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.839 3.132 0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.442 2.835 2.132 1.00 0.00 H new ATOM 477 N THR A 35 10.133 1.917 2.963 1.00 0.00 N ATOM 478 CA THR A 35 11.599 1.891 3.123 1.00 0.00 C ATOM 479 C THR A 35 12.231 0.538 2.733 1.00 0.00 C ATOM 480 O THR A 35 13.384 0.489 2.298 1.00 0.00 O ATOM 481 CB THR A 35 12.032 2.392 4.517 1.00 0.00 C ATOM 482 OG1 THR A 35 13.272 3.063 4.408 1.00 0.00 O ATOM 483 CG2 THR A 35 12.220 1.311 5.583 1.00 0.00 C ATOM 0 H THR A 35 9.614 1.922 3.841 1.00 0.00 H new ATOM 0 HA THR A 35 12.003 2.602 2.402 1.00 0.00 H new ATOM 0 HB THR A 35 11.209 3.029 4.841 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.549 3.384 5.292 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.524 1.775 6.522 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.281 0.777 5.729 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.989 0.610 5.259 1.00 0.00 H new ATOM 491 N LEU A 36 11.464 -0.559 2.823 1.00 0.00 N ATOM 492 CA LEU A 36 11.878 -1.906 2.405 1.00 0.00 C ATOM 493 C LEU A 36 11.609 -2.203 0.914 1.00 0.00 C ATOM 494 O LEU A 36 12.153 -3.173 0.375 1.00 0.00 O ATOM 495 CB LEU A 36 11.196 -2.945 3.320 1.00 0.00 C ATOM 496 CG LEU A 36 11.586 -2.873 4.811 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.828 -3.951 5.590 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.086 -3.064 5.051 1.00 0.00 C ATOM 0 H LEU A 36 10.516 -0.533 3.198 1.00 0.00 H new ATOM 0 HA LEU A 36 12.961 -1.967 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.116 -2.822 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.432 -3.942 2.948 1.00 0.00 H new ATOM 0 HG LEU A 36 11.321 -1.873 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.104 -3.900 6.643 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.755 -3.788 5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.085 -4.934 5.195 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.294 -3.002 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.393 -4.041 4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.640 -2.285 4.528 1.00 0.00 H new ATOM 686 N ASP A 51 2.976 7.110 -5.980 1.00 0.00 N ATOM 687 CA ASP A 51 3.906 7.002 -4.852 1.00 0.00 C ATOM 688 C ASP A 51 3.540 5.814 -3.946 1.00 0.00 C ATOM 689 O ASP A 51 2.368 5.549 -3.670 1.00 0.00 O ATOM 690 CB ASP A 51 3.913 8.316 -4.061 1.00 0.00 C ATOM 691 CG ASP A 51 5.011 8.422 -2.990 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.968 7.608 -2.985 1.00 0.00 O ATOM 693 OD2 ASP A 51 4.913 9.331 -2.134 1.00 0.00 O ATOM 0 HA ASP A 51 4.908 6.819 -5.239 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.028 9.144 -4.761 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.943 8.438 -3.579 1.00 0.00 H new ATOM 698 N ALA A 52 4.554 5.116 -3.445 1.00 0.00 N ATOM 699 CA ALA A 52 4.402 3.885 -2.666 1.00 0.00 C ATOM 700 C ALA A 52 3.649 4.110 -1.344 1.00 0.00 C ATOM 701 O ALA A 52 2.829 3.281 -0.958 1.00 0.00 O ATOM 702 CB ALA A 52 5.789 3.281 -2.432 1.00 0.00 C ATOM 0 H ALA A 52 5.527 5.394 -3.570 1.00 0.00 H new ATOM 0 HA ALA A 52 3.788 3.186 -3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.693 2.363 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.255 3.058 -3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.408 3.992 -1.885 1.00 0.00 H new ATOM 708 N LYS A 53 3.872 5.255 -0.682 1.00 0.00 N ATOM 709 CA LYS A 53 3.174 5.638 0.565 1.00 0.00 C ATOM 710 C LYS A 53 1.660 5.675 0.359 1.00 0.00 C ATOM 711 O LYS A 53 0.912 5.027 1.093 1.00 0.00 O ATOM 712 CB LYS A 53 3.756 6.983 1.074 1.00 0.00 C ATOM 713 CG LYS A 53 3.451 7.282 2.554 1.00 0.00 C ATOM 714 CD LYS A 53 2.034 7.808 2.845 1.00 0.00 C ATOM 715 CE LYS A 53 1.761 7.806 4.354 1.00 0.00 C ATOM 716 NZ LYS A 53 0.304 7.920 4.629 1.00 0.00 N ATOM 0 H LYS A 53 4.548 5.951 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 53 3.345 4.887 1.336 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.837 6.976 0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.359 7.793 0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.607 6.370 3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.173 8.015 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.927 8.819 2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.297 7.187 2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.148 6.888 4.797 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.290 8.635 4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.134 7.815 5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.037 8.851 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.206 7.174 4.114 1.00 0.00 H new ATOM 730 N GLU A 54 1.212 6.394 -0.667 1.00 0.00 N ATOM 731 CA GLU A 54 -0.196 6.525 -1.063 1.00 0.00 C ATOM 732 C GLU A 54 -0.810 5.162 -1.433 1.00 0.00 C ATOM 733 O GLU A 54 -1.918 4.847 -0.998 1.00 0.00 O ATOM 734 CB GLU A 54 -0.287 7.528 -2.231 1.00 0.00 C ATOM 735 CG GLU A 54 -1.708 7.813 -2.755 1.00 0.00 C ATOM 736 CD GLU A 54 -2.652 8.528 -1.758 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.197 9.069 -0.717 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.879 8.555 -2.037 1.00 0.00 O ATOM 0 H GLU A 54 1.840 6.923 -1.271 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.776 6.900 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.159 8.470 -1.913 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.317 7.152 -3.057 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.630 8.422 -3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.165 6.868 -3.048 1.00 0.00 H new ATOM 745 N ILE A 55 -0.074 4.318 -2.156 1.00 0.00 N ATOM 746 CA ILE A 55 -0.509 2.965 -2.540 1.00 0.00 C ATOM 747 C ILE A 55 -0.702 2.069 -1.303 1.00 0.00 C ATOM 748 O ILE A 55 -1.759 1.453 -1.148 1.00 0.00 O ATOM 749 CB ILE A 55 0.481 2.355 -3.560 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.423 3.114 -4.900 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.151 0.872 -3.799 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.692 2.930 -5.742 1.00 0.00 C ATOM 0 H ILE A 55 0.857 4.554 -2.499 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.482 3.034 -3.026 1.00 0.00 H new ATOM 0 HB ILE A 55 1.486 2.442 -3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.439 2.769 -5.471 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.273 4.176 -4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.855 0.454 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.227 0.326 -2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.863 0.783 -4.189 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.594 3.487 -6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.554 3.300 -5.187 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.831 1.872 -5.964 1.00 0.00 H new ATOM 764 N LEU A 56 0.272 2.035 -0.383 1.00 0.00 N ATOM 765 CA LEU A 56 0.160 1.292 0.877 1.00 0.00 C ATOM 766 C LEU A 56 -0.974 1.834 1.756 1.00 0.00 C ATOM 767 O LEU A 56 -1.677 1.046 2.388 1.00 0.00 O ATOM 768 CB LEU A 56 1.491 1.308 1.656 1.00 0.00 C ATOM 769 CG LEU A 56 2.478 0.157 1.423 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.817 -1.217 1.485 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.216 0.281 0.111 1.00 0.00 C ATOM 0 H LEU A 56 1.161 2.523 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.077 0.260 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.004 2.240 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.255 1.334 2.720 1.00 0.00 H new ATOM 0 HG LEU A 56 3.191 0.239 2.243 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.566 -1.989 1.313 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.367 -1.361 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.044 -1.284 0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.901 -0.559 -0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.500 0.279 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.781 1.213 0.098 1.00 0.00 H new ATOM 783 N THR A 57 -1.197 3.152 1.786 1.00 0.00 N ATOM 784 CA THR A 57 -2.275 3.780 2.574 1.00 0.00 C ATOM 785 C THR A 57 -3.652 3.317 2.081 1.00 0.00 C ATOM 786 O THR A 57 -4.476 2.887 2.889 1.00 0.00 O ATOM 787 CB THR A 57 -2.160 5.312 2.560 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.918 5.707 3.113 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.226 5.993 3.409 1.00 0.00 C ATOM 0 H THR A 57 -0.633 3.822 1.262 1.00 0.00 H new ATOM 0 HA THR A 57 -2.165 3.457 3.609 1.00 0.00 H new ATOM 0 HB THR A 57 -2.272 5.608 1.517 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.199 5.508 2.478 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.094 7.074 3.360 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.214 5.731 3.031 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.133 5.662 4.444 1.00 0.00 H new ATOM 797 N ARG A 58 -3.877 3.307 0.756 1.00 0.00 N ATOM 798 CA ARG A 58 -5.125 2.807 0.140 1.00 0.00 C ATOM 799 C ARG A 58 -5.305 1.298 0.331 1.00 0.00 C ATOM 800 O ARG A 58 -6.406 0.851 0.650 1.00 0.00 O ATOM 801 CB ARG A 58 -5.159 3.159 -1.355 1.00 0.00 C ATOM 802 CG ARG A 58 -5.263 4.668 -1.621 1.00 0.00 C ATOM 803 CD ARG A 58 -5.215 4.941 -3.128 1.00 0.00 C ATOM 804 NE ARG A 58 -5.121 6.388 -3.383 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.454 7.058 -4.467 1.00 0.00 C ATOM 806 NH1 ARG A 58 -5.972 6.497 -5.525 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.248 8.341 -4.481 1.00 0.00 N ATOM 0 H ARG A 58 -3.197 3.647 0.076 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.954 3.299 0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.258 2.774 -1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.006 2.656 -1.821 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.192 5.056 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.446 5.190 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.359 4.431 -3.570 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.108 4.538 -3.606 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.747 6.947 -2.616 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.138 5.491 -5.539 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.211 7.065 -6.338 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.839 8.801 -3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.495 8.888 -5.306 1.00 0.00 H new ATOM 821 N PHE A 59 -4.230 0.520 0.196 1.00 0.00 N ATOM 822 CA PHE A 59 -4.237 -0.926 0.416 1.00 0.00 C ATOM 823 C PHE A 59 -4.575 -1.285 1.871 1.00 0.00 C ATOM 824 O PHE A 59 -5.442 -2.128 2.107 1.00 0.00 O ATOM 825 CB PHE A 59 -2.888 -1.510 -0.018 1.00 0.00 C ATOM 826 CG PHE A 59 -2.760 -2.988 0.278 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.650 -3.900 -0.317 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.803 -3.446 1.204 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.608 -5.260 0.037 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.735 -4.811 1.529 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.641 -5.715 0.951 1.00 0.00 C ATOM 0 H PHE A 59 -3.316 0.883 -0.074 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.025 -1.369 -0.193 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.755 -1.347 -1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.086 -0.973 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.367 -3.555 -1.047 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.121 -2.747 1.665 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.316 -5.953 -0.392 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.987 -5.165 2.223 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.595 -6.763 1.209 1.00 0.00 H new ATOM 841 N LYS A 60 -3.964 -0.610 2.855 1.00 0.00 N ATOM 842 CA LYS A 60 -4.195 -0.894 4.279 1.00 0.00 C ATOM 843 C LYS A 60 -5.575 -0.437 4.759 1.00 0.00 C ATOM 844 O LYS A 60 -6.226 -1.152 5.523 1.00 0.00 O ATOM 845 CB LYS A 60 -3.051 -0.315 5.127 1.00 0.00 C ATOM 846 CG LYS A 60 -3.006 -0.950 6.529 1.00 0.00 C ATOM 847 CD LYS A 60 -1.851 -0.372 7.358 1.00 0.00 C ATOM 848 CE LYS A 60 -1.627 -1.140 8.665 1.00 0.00 C ATOM 849 NZ LYS A 60 -2.706 -0.897 9.656 1.00 0.00 N ATOM 0 H LYS A 60 -3.299 0.145 2.688 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.195 -1.976 4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.101 -0.483 4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.176 0.764 5.220 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.951 -0.773 7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.889 -2.030 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.936 -0.394 6.766 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.059 0.674 7.585 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.568 -2.207 8.451 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.669 -0.848 9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.510 -1.438 10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.747 0.117 9.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.618 -1.200 9.258 1.00 0.00 H new ATOM 863 N ASP A 61 -6.084 0.670 4.222 1.00 0.00 N ATOM 864 CA ASP A 61 -7.464 1.135 4.436 1.00 0.00 C ATOM 865 C ASP A 61 -8.530 0.239 3.762 1.00 0.00 C ATOM 866 O ASP A 61 -9.714 0.325 4.099 1.00 0.00 O ATOM 867 CB ASP A 61 -7.560 2.586 3.938 1.00 0.00 C ATOM 868 CG ASP A 61 -8.930 3.231 4.213 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.279 3.432 5.401 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.655 3.572 3.245 1.00 0.00 O ATOM 0 H ASP A 61 -5.543 1.285 3.614 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.683 1.077 5.502 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.783 3.180 4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.363 2.609 2.866 1.00 0.00 H new ATOM 875 N GLY A 62 -8.130 -0.641 2.830 1.00 0.00 N ATOM 876 CA GLY A 62 -9.027 -1.531 2.079 1.00 0.00 C ATOM 877 C GLY A 62 -9.710 -0.880 0.867 1.00 0.00 C ATOM 878 O GLY A 62 -10.626 -1.469 0.287 1.00 0.00 O ATOM 0 H GLY A 62 -7.150 -0.755 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.457 -2.395 1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.796 -1.904 2.755 1.00 0.00 H new ATOM 882 N GLY A 63 -9.263 0.316 0.458 1.00 0.00 N ATOM 883 CA GLY A 63 -9.679 1.001 -0.773 1.00 0.00 C ATOM 884 C GLY A 63 -8.974 0.496 -2.044 1.00 0.00 C ATOM 885 O GLY A 63 -9.305 0.939 -3.148 1.00 0.00 O ATOM 0 H GLY A 63 -8.579 0.851 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.755 0.881 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.487 2.068 -0.664 1.00 0.00 H new ATOM 889 N LEU A 64 -8.003 -0.416 -1.904 1.00 0.00 N ATOM 890 CA LEU A 64 -7.226 -1.024 -2.987 1.00 0.00 C ATOM 891 C LEU A 64 -7.056 -2.538 -2.751 1.00 0.00 C ATOM 892 O LEU A 64 -6.830 -2.966 -1.619 1.00 0.00 O ATOM 893 CB LEU A 64 -5.859 -0.301 -3.051 1.00 0.00 C ATOM 894 CG LEU A 64 -5.040 -0.506 -4.331 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.646 0.261 -5.501 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.623 0.027 -4.123 1.00 0.00 C ATOM 0 H LEU A 64 -7.726 -0.766 -0.987 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.744 -0.912 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -6.031 0.768 -2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.258 -0.631 -2.204 1.00 0.00 H new ATOM 0 HG LEU A 64 -5.035 -1.573 -4.551 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -5.044 0.097 -6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.663 -0.090 -5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.665 1.325 -5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.042 -0.119 -5.034 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.665 1.090 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.150 -0.509 -3.300 1.00 0.00 H new ATOM 908 N ASP A 65 -7.142 -3.352 -3.808 1.00 0.00 N ATOM 909 CA ASP A 65 -6.875 -4.798 -3.750 1.00 0.00 C ATOM 910 C ASP A 65 -5.368 -5.119 -3.778 1.00 0.00 C ATOM 911 O ASP A 65 -4.569 -4.324 -4.283 1.00 0.00 O ATOM 912 CB ASP A 65 -7.600 -5.532 -4.891 1.00 0.00 C ATOM 913 CG ASP A 65 -9.081 -5.138 -5.024 1.00 0.00 C ATOM 914 OD1 ASP A 65 -9.913 -5.667 -4.248 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.419 -4.312 -5.911 1.00 0.00 O ATOM 0 H ASP A 65 -7.401 -3.025 -4.739 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.263 -5.153 -2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.090 -5.322 -5.831 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.531 -6.607 -4.724 1.00 0.00 H new ATOM 920 N ARG A 66 -4.958 -6.300 -3.289 1.00 0.00 N ATOM 921 CA ARG A 66 -3.532 -6.691 -3.236 1.00 0.00 C ATOM 922 C ARG A 66 -2.913 -6.861 -4.629 1.00 0.00 C ATOM 923 O ARG A 66 -1.766 -6.470 -4.831 1.00 0.00 O ATOM 924 CB ARG A 66 -3.342 -7.948 -2.361 1.00 0.00 C ATOM 925 CG ARG A 66 -1.904 -8.037 -1.818 1.00 0.00 C ATOM 926 CD ARG A 66 -1.739 -9.103 -0.724 1.00 0.00 C ATOM 927 NE ARG A 66 -1.651 -10.470 -1.277 1.00 0.00 N ATOM 928 CZ ARG A 66 -2.580 -11.404 -1.349 1.00 0.00 C ATOM 929 NH1 ARG A 66 -3.818 -11.217 -0.985 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.239 -12.570 -1.803 1.00 0.00 N ATOM 0 H ARG A 66 -5.595 -7.007 -2.922 1.00 0.00 H new ATOM 0 HA ARG A 66 -2.989 -5.870 -2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.047 -7.925 -1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -3.568 -8.839 -2.946 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.224 -8.260 -2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.612 -7.066 -1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -0.840 -8.890 -0.146 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -2.582 -9.046 -0.035 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.741 -10.729 -1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -4.111 -10.310 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.493 -11.978 -1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -1.276 -12.743 -2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -2.934 -13.314 -1.871 1.00 0.00 H new ATOM 944 N ALA A 67 -3.690 -7.337 -5.604 1.00 0.00 N ATOM 945 CA ALA A 67 -3.288 -7.416 -7.013 1.00 0.00 C ATOM 946 C ALA A 67 -3.045 -6.024 -7.633 1.00 0.00 C ATOM 947 O ALA A 67 -2.085 -5.830 -8.384 1.00 0.00 O ATOM 948 CB ALA A 67 -4.379 -8.181 -7.767 1.00 0.00 C ATOM 0 H ALA A 67 -4.634 -7.685 -5.435 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.335 -7.940 -7.089 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.109 -8.257 -8.820 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.480 -9.181 -7.345 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.327 -7.651 -7.673 1.00 0.00 H new ATOM 954 N ALA A 68 -3.881 -5.041 -7.286 1.00 0.00 N ATOM 955 CA ALA A 68 -3.712 -3.652 -7.710 1.00 0.00 C ATOM 956 C ALA A 68 -2.531 -2.977 -6.997 1.00 0.00 C ATOM 957 O ALA A 68 -1.758 -2.264 -7.639 1.00 0.00 O ATOM 958 CB ALA A 68 -5.029 -2.898 -7.502 1.00 0.00 C ATOM 0 H ALA A 68 -4.701 -5.190 -6.698 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.466 -3.630 -8.772 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.908 -1.861 -7.817 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.815 -3.368 -8.094 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.302 -2.927 -6.447 1.00 0.00 H new ATOM 964 N ALA A 69 -2.325 -3.246 -5.704 1.00 0.00 N ATOM 965 CA ALA A 69 -1.158 -2.762 -4.970 1.00 0.00 C ATOM 966 C ALA A 69 0.148 -3.286 -5.590 1.00 0.00 C ATOM 967 O ALA A 69 1.060 -2.500 -5.832 1.00 0.00 O ATOM 968 CB ALA A 69 -1.301 -3.159 -3.494 1.00 0.00 C ATOM 0 H ALA A 69 -2.964 -3.806 -5.139 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.108 -1.675 -5.035 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.435 -2.803 -2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.206 -2.712 -3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.363 -4.244 -3.414 1.00 0.00 H new ATOM 974 N GLN A 70 0.224 -4.578 -5.941 1.00 0.00 N ATOM 975 CA GLN A 70 1.379 -5.157 -6.652 1.00 0.00 C ATOM 976 C GLN A 70 1.637 -4.459 -8.001 1.00 0.00 C ATOM 977 O GLN A 70 2.775 -4.075 -8.282 1.00 0.00 O ATOM 978 CB GLN A 70 1.168 -6.658 -6.886 1.00 0.00 C ATOM 979 CG GLN A 70 1.257 -7.479 -5.594 1.00 0.00 C ATOM 980 CD GLN A 70 0.803 -8.930 -5.738 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.503 -9.437 -6.813 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.734 -9.649 -4.639 1.00 0.00 N ATOM 0 H GLN A 70 -0.513 -5.254 -5.741 1.00 0.00 H new ATOM 0 HA GLN A 70 2.253 -5.003 -6.019 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.192 -6.816 -7.345 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.915 -7.019 -7.593 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.288 -7.467 -5.240 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.651 -6.995 -4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.982 -9.233 -3.741 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.432 -10.622 -4.684 1.00 0.00 H new ATOM 991 N ALA A 71 0.592 -4.248 -8.810 1.00 0.00 N ATOM 992 CA ALA A 71 0.694 -3.568 -10.105 1.00 0.00 C ATOM 993 C ALA A 71 1.260 -2.141 -9.957 1.00 0.00 C ATOM 994 O ALA A 71 2.272 -1.797 -10.571 1.00 0.00 O ATOM 995 CB ALA A 71 -0.693 -3.549 -10.761 1.00 0.00 C ATOM 0 H ALA A 71 -0.356 -4.547 -8.581 1.00 0.00 H new ATOM 0 HA ALA A 71 1.392 -4.113 -10.740 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.632 -3.046 -11.726 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -1.041 -4.572 -10.906 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.393 -3.016 -10.117 1.00 0.00 H new ATOM 1001 N LEU A 72 0.644 -1.330 -9.094 1.00 0.00 N ATOM 1002 CA LEU A 72 0.976 0.079 -8.895 1.00 0.00 C ATOM 1003 C LEU A 72 2.367 0.265 -8.250 1.00 0.00 C ATOM 1004 O LEU A 72 3.108 1.156 -8.669 1.00 0.00 O ATOM 1005 CB LEU A 72 -0.157 0.711 -8.069 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.432 1.133 -8.830 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.888 0.256 -10.003 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.605 1.197 -7.855 1.00 0.00 C ATOM 0 H LEU A 72 -0.121 -1.646 -8.498 1.00 0.00 H new ATOM 0 HA LEU A 72 1.050 0.587 -9.856 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.446 0.002 -7.293 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.243 1.591 -7.565 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.147 2.090 -9.267 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.795 0.675 -10.440 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.103 0.222 -10.759 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.091 -0.753 -9.645 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.507 1.495 -8.390 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.758 0.216 -7.404 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.389 1.926 -7.074 1.00 0.00 H new ATOM 1020 N LEU A 73 2.769 -0.603 -7.309 1.00 0.00 N ATOM 1021 CA LEU A 73 4.121 -0.580 -6.723 1.00 0.00 C ATOM 1022 C LEU A 73 5.221 -0.968 -7.726 1.00 0.00 C ATOM 1023 O LEU A 73 6.314 -0.399 -7.685 1.00 0.00 O ATOM 1024 CB LEU A 73 4.186 -1.504 -5.491 1.00 0.00 C ATOM 1025 CG LEU A 73 3.417 -0.989 -4.254 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.500 -2.014 -3.125 1.00 0.00 C ATOM 1027 CD2 LEU A 73 3.945 0.350 -3.737 1.00 0.00 C ATOM 0 H LEU A 73 2.170 -1.338 -6.933 1.00 0.00 H new ATOM 0 HA LEU A 73 4.311 0.451 -6.425 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.790 -2.482 -5.766 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.231 -1.649 -5.217 1.00 0.00 H new ATOM 0 HG LEU A 73 2.385 -0.841 -4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.955 -1.644 -2.256 1.00 0.00 H new ATOM 0 HD12 LEU A 73 3.060 -2.955 -3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.544 -2.176 -2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.364 0.659 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.992 0.244 -3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.855 1.103 -4.520 1.00 0.00 H new ATOM 1039 N ALA A 74 4.927 -1.881 -8.657 1.00 0.00 N ATOM 1040 CA ALA A 74 5.810 -2.230 -9.780 1.00 0.00 C ATOM 1041 C ALA A 74 5.826 -1.175 -10.914 1.00 0.00 C ATOM 1042 O ALA A 74 6.552 -1.341 -11.898 1.00 0.00 O ATOM 1043 CB ALA A 74 5.418 -3.626 -10.288 1.00 0.00 C ATOM 0 H ALA A 74 4.054 -2.409 -8.653 1.00 0.00 H new ATOM 0 HA ALA A 74 6.837 -2.242 -9.416 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.062 -3.904 -11.122 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.534 -4.352 -9.483 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.380 -3.614 -10.620 1.00 0.00 H new ATOM 1049 N GLY A 75 5.047 -0.090 -10.809 1.00 0.00 N ATOM 1050 CA GLY A 75 4.926 0.959 -11.836 1.00 0.00 C ATOM 1051 C GLY A 75 4.085 0.564 -13.062 1.00 0.00 C ATOM 1052 O GLY A 75 4.199 1.188 -14.120 1.00 0.00 O ATOM 0 H GLY A 75 4.468 0.089 -9.988 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.485 1.846 -11.380 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.925 1.237 -12.172 1.00 0.00 H new