USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 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 Single : A 13 SER OG : rot 180:sc= 0.0174 USER MOD Single : A 23 HIS : no HE2:sc= -1.78 K(o=-1.8,f=-2.3) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= -0.0512 (180deg=-0.904) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.019 USER MOD Single : A 40 THR OG1 : rot -70:sc= 0.586 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -1.71! C(o=-1.7!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.427 0.089 -0.633 1.00 1.67 N ATOM 181 CA SER A 13 4.887 -1.224 -1.170 1.00 1.94 C ATOM 182 C SER A 13 4.851 -1.197 -2.723 1.00 1.74 C ATOM 183 O SER A 13 4.074 -0.466 -3.302 1.00 1.34 O ATOM 184 CB SER A 13 3.956 -2.322 -0.658 1.00 1.99 C ATOM 185 OG SER A 13 3.065 -2.554 -1.738 1.00 1.89 O ATOM 0 HA SER A 13 5.907 -1.418 -0.840 1.00 1.94 H new ATOM 0 HB2 SER A 13 4.510 -3.224 -0.397 1.00 1.99 H new ATOM 0 HB3 SER A 13 3.422 -2.006 0.238 1.00 1.99 H new ATOM 0 HG SER A 13 2.426 -3.255 -1.490 1.00 1.89 H new ATOM 191 N PRO A 14 5.695 -1.997 -3.372 1.00 2.16 N ATOM 192 CA PRO A 14 5.721 -2.045 -4.844 1.00 2.07 C ATOM 193 C PRO A 14 4.388 -2.565 -5.402 1.00 1.47 C ATOM 194 O PRO A 14 3.841 -2.010 -6.334 1.00 1.16 O ATOM 195 CB PRO A 14 6.846 -3.023 -5.196 1.00 2.64 C ATOM 196 CG PRO A 14 7.358 -3.642 -3.862 1.00 3.13 C ATOM 197 CD PRO A 14 6.673 -2.885 -2.712 1.00 2.81 C ATOM 0 HA PRO A 14 5.880 -1.054 -5.270 1.00 2.07 H new ATOM 0 HB2 PRO A 14 6.482 -3.802 -5.866 1.00 2.64 H new ATOM 0 HB3 PRO A 14 7.654 -2.508 -5.715 1.00 2.64 H new ATOM 0 HG2 PRO A 14 7.122 -4.705 -3.816 1.00 3.13 H new ATOM 0 HG3 PRO A 14 8.442 -3.553 -3.788 1.00 3.13 H new ATOM 0 HD2 PRO A 14 6.181 -3.573 -2.024 1.00 2.81 H new ATOM 0 HD3 PRO A 14 7.395 -2.313 -2.129 1.00 2.81 H new ATOM 205 N ALA A 15 3.900 -3.624 -4.817 1.00 1.46 N ATOM 206 CA ALA A 15 2.616 -4.214 -5.304 1.00 1.00 C ATOM 207 C ALA A 15 1.461 -3.215 -5.166 1.00 0.44 C ATOM 208 O ALA A 15 0.403 -3.412 -5.733 1.00 0.33 O ATOM 209 CB ALA A 15 2.303 -5.464 -4.486 1.00 1.43 C ATOM 0 H ALA A 15 4.330 -4.106 -4.027 1.00 1.46 H new ATOM 0 HA ALA A 15 2.726 -4.466 -6.359 1.00 1.00 H new ATOM 0 HB1 ALA A 15 1.367 -5.902 -4.834 1.00 1.43 H new ATOM 0 HB2 ALA A 15 3.109 -6.188 -4.605 1.00 1.43 H new ATOM 0 HB3 ALA A 15 2.209 -5.196 -3.434 1.00 1.43 H new ATOM 215 N ILE A 16 1.680 -2.166 -4.421 1.00 0.63 N ATOM 216 CA ILE A 16 0.589 -1.157 -4.245 1.00 0.42 C ATOM 217 C ILE A 16 -0.062 -0.839 -5.596 1.00 0.63 C ATOM 218 O ILE A 16 -1.163 -0.328 -5.652 1.00 0.99 O ATOM 219 CB ILE A 16 1.177 0.122 -3.647 1.00 0.69 C ATOM 220 CG1 ILE A 16 0.031 1.031 -3.187 1.00 0.86 C ATOM 221 CG2 ILE A 16 2.008 0.846 -4.709 1.00 1.21 C ATOM 222 CD1 ILE A 16 0.614 2.311 -2.587 1.00 1.15 C ATOM 0 H ILE A 16 2.552 -1.963 -3.932 1.00 0.63 H new ATOM 0 HA ILE A 16 -0.169 -1.564 -3.576 1.00 0.42 H new ATOM 0 HB ILE A 16 1.814 -0.126 -2.798 1.00 0.69 H new ATOM 0 HG12 ILE A 16 -0.618 1.273 -4.029 1.00 0.86 H new ATOM 0 HG13 ILE A 16 -0.583 0.516 -2.449 1.00 0.86 H new ATOM 0 HG21 ILE A 16 2.427 1.758 -4.284 1.00 1.21 H new ATOM 0 HG22 ILE A 16 2.817 0.196 -5.044 1.00 1.21 H new ATOM 0 HG23 ILE A 16 1.372 1.100 -5.557 1.00 1.21 H new ATOM 0 HD11 ILE A 16 -0.197 2.961 -2.258 1.00 1.15 H new ATOM 0 HD12 ILE A 16 1.245 2.059 -1.735 1.00 1.15 H new ATOM 0 HD13 ILE A 16 1.210 2.827 -3.340 1.00 1.15 H new ATOM 234 N ARG A 17 0.632 -1.152 -6.655 1.00 0.69 N ATOM 235 CA ARG A 17 0.067 -0.874 -8.009 1.00 0.93 C ATOM 236 C ARG A 17 -0.637 -2.121 -8.554 1.00 0.81 C ATOM 237 O ARG A 17 -1.672 -2.026 -9.183 1.00 1.08 O ATOM 238 CB ARG A 17 1.201 -0.482 -8.953 1.00 1.22 C ATOM 239 CG ARG A 17 1.791 0.856 -8.503 1.00 1.47 C ATOM 240 CD ARG A 17 3.315 0.791 -8.608 1.00 2.99 C ATOM 241 NE ARG A 17 3.686 0.331 -9.977 1.00 3.46 N ATOM 242 CZ ARG A 17 3.974 1.214 -10.894 1.00 3.55 C ATOM 243 NH1 ARG A 17 4.959 2.044 -10.684 1.00 4.29 N ATOM 244 NH2 ARG A 17 3.267 1.236 -11.992 1.00 3.38 N ATOM 0 H ARG A 17 1.556 -1.584 -6.645 1.00 0.69 H new ATOM 0 HA ARG A 17 -0.656 -0.062 -7.935 1.00 0.93 H new ATOM 0 HB2 ARG A 17 1.973 -1.252 -8.953 1.00 1.22 H new ATOM 0 HB3 ARG A 17 0.829 -0.404 -9.975 1.00 1.22 H new ATOM 0 HG2 ARG A 17 1.405 1.665 -9.124 1.00 1.47 H new ATOM 0 HG3 ARG A 17 1.494 1.072 -7.477 1.00 1.47 H new ATOM 0 HD2 ARG A 17 3.749 1.771 -8.409 1.00 2.99 H new ATOM 0 HD3 ARG A 17 3.716 0.108 -7.859 1.00 2.99 H new ATOM 0 HE ARG A 17 3.714 -0.665 -10.195 1.00 3.46 H new ATOM 0 HH11 ARG A 17 5.490 1.996 -9.814 1.00 4.29 H new ATOM 0 HH12 ARG A 17 5.198 2.741 -11.390 1.00 4.29 H new ATOM 0 HH21 ARG A 17 2.505 0.570 -12.121 1.00 3.38 H new ATOM 0 HH22 ARG A 17 3.477 1.919 -12.720 1.00 3.38 H new ATOM 258 N ARG A 18 -0.060 -3.264 -8.298 1.00 0.53 N ATOM 259 CA ARG A 18 -0.679 -4.528 -8.798 1.00 0.39 C ATOM 260 C ARG A 18 -1.514 -5.186 -7.695 1.00 0.31 C ATOM 261 O ARG A 18 -2.005 -6.285 -7.859 1.00 0.33 O ATOM 262 CB ARG A 18 0.428 -5.483 -9.236 1.00 0.28 C ATOM 263 CG ARG A 18 1.225 -4.843 -10.375 1.00 0.42 C ATOM 264 CD ARG A 18 2.024 -5.927 -11.100 1.00 0.87 C ATOM 265 NE ARG A 18 2.826 -5.295 -12.183 1.00 1.43 N ATOM 266 CZ ARG A 18 3.880 -5.912 -12.644 1.00 1.97 C ATOM 267 NH1 ARG A 18 3.759 -7.144 -13.057 1.00 2.20 N ATOM 268 NH2 ARG A 18 5.019 -5.276 -12.676 1.00 3.00 N ATOM 0 H ARG A 18 0.805 -3.379 -7.770 1.00 0.53 H new ATOM 0 HA ARG A 18 -1.332 -4.299 -9.640 1.00 0.39 H new ATOM 0 HB2 ARG A 18 1.086 -5.705 -8.396 1.00 0.28 H new ATOM 0 HB3 ARG A 18 -0.001 -6.430 -9.564 1.00 0.28 H new ATOM 0 HG2 ARG A 18 0.551 -4.344 -11.071 1.00 0.42 H new ATOM 0 HG3 ARG A 18 1.897 -4.081 -9.981 1.00 0.42 H new ATOM 0 HD2 ARG A 18 2.679 -6.444 -10.399 1.00 0.87 H new ATOM 0 HD3 ARG A 18 1.350 -6.675 -11.518 1.00 0.87 H new ATOM 0 HE ARG A 18 2.554 -4.388 -12.562 1.00 1.43 H new ATOM 0 HH11 ARG A 18 2.852 -7.609 -13.016 1.00 2.20 H new ATOM 0 HH12 ARG A 18 4.571 -7.642 -13.420 1.00 2.20 H new ATOM 0 HH21 ARG A 18 5.075 -4.313 -12.344 1.00 3.00 H new ATOM 0 HH22 ARG A 18 5.853 -5.742 -13.033 1.00 3.00 H new ATOM 282 N LEU A 19 -1.656 -4.500 -6.594 1.00 0.26 N ATOM 283 CA LEU A 19 -2.456 -5.076 -5.474 1.00 0.21 C ATOM 284 C LEU A 19 -3.944 -5.089 -5.839 1.00 0.29 C ATOM 285 O LEU A 19 -4.709 -5.876 -5.316 1.00 0.34 O ATOM 286 CB LEU A 19 -2.246 -4.228 -4.221 1.00 0.16 C ATOM 287 CG LEU A 19 -2.731 -5.010 -2.999 1.00 0.17 C ATOM 288 CD1 LEU A 19 -1.545 -5.740 -2.365 1.00 0.18 C ATOM 289 CD2 LEU A 19 -3.325 -4.034 -1.981 1.00 0.25 C ATOM 0 H LEU A 19 -1.258 -3.577 -6.421 1.00 0.26 H new ATOM 0 HA LEU A 19 -2.130 -6.099 -5.289 1.00 0.21 H new ATOM 0 HB2 LEU A 19 -1.192 -3.975 -4.111 1.00 0.16 H new ATOM 0 HB3 LEU A 19 -2.792 -3.289 -4.307 1.00 0.16 H new ATOM 0 HG LEU A 19 -3.489 -5.733 -3.301 1.00 0.17 H new ATOM 0 HD11 LEU A 19 -1.886 -6.299 -1.493 1.00 0.18 H new ATOM 0 HD12 LEU A 19 -1.111 -6.428 -3.091 1.00 0.18 H new ATOM 0 HD13 LEU A 19 -0.792 -5.014 -2.059 1.00 0.18 H new ATOM 0 HD21 LEU A 19 -3.672 -4.586 -1.108 1.00 0.25 H new ATOM 0 HD22 LEU A 19 -2.563 -3.316 -1.677 1.00 0.25 H new ATOM 0 HD23 LEU A 19 -4.164 -3.503 -2.432 1.00 0.25 H new ATOM 301 N LEU A 20 -4.322 -4.214 -6.730 1.00 0.51 N ATOM 302 CA LEU A 20 -5.756 -4.159 -7.142 1.00 0.63 C ATOM 303 C LEU A 20 -6.039 -5.207 -8.222 1.00 0.68 C ATOM 304 O LEU A 20 -7.087 -5.820 -8.236 1.00 0.67 O ATOM 305 CB LEU A 20 -6.063 -2.766 -7.690 1.00 0.71 C ATOM 306 CG LEU A 20 -6.367 -1.824 -6.524 1.00 0.59 C ATOM 307 CD1 LEU A 20 -5.916 -0.409 -6.890 1.00 0.48 C ATOM 308 CD2 LEU A 20 -7.874 -1.819 -6.260 1.00 1.01 C ATOM 0 H LEU A 20 -3.708 -3.540 -7.188 1.00 0.51 H new ATOM 0 HA LEU A 20 -6.386 -4.368 -6.278 1.00 0.63 H new ATOM 0 HB2 LEU A 20 -5.215 -2.392 -8.264 1.00 0.71 H new ATOM 0 HB3 LEU A 20 -6.914 -2.809 -8.370 1.00 0.71 H new ATOM 0 HG LEU A 20 -5.838 -2.160 -5.632 1.00 0.59 H new ATOM 0 HD11 LEU A 20 -6.130 0.267 -6.062 1.00 0.48 H new ATOM 0 HD12 LEU A 20 -4.845 -0.409 -7.090 1.00 0.48 H new ATOM 0 HD13 LEU A 20 -6.451 -0.075 -7.779 1.00 0.48 H new ATOM 0 HD21 LEU A 20 -8.096 -1.149 -5.429 1.00 1.01 H new ATOM 0 HD22 LEU A 20 -8.399 -1.477 -7.152 1.00 1.01 H new ATOM 0 HD23 LEU A 20 -8.203 -2.828 -6.010 1.00 1.01 H new ATOM 320 N ALA A 21 -5.096 -5.387 -9.107 1.00 0.74 N ATOM 321 CA ALA A 21 -5.294 -6.390 -10.194 1.00 0.80 C ATOM 322 C ALA A 21 -5.046 -7.806 -9.663 1.00 0.79 C ATOM 323 O ALA A 21 -5.169 -8.773 -10.388 1.00 1.11 O ATOM 324 CB ALA A 21 -4.316 -6.094 -11.330 1.00 0.82 C ATOM 0 H ALA A 21 -4.206 -4.889 -9.126 1.00 0.74 H new ATOM 0 HA ALA A 21 -6.320 -6.326 -10.558 1.00 0.80 H new ATOM 0 HB1 ALA A 21 -4.454 -6.823 -12.129 1.00 0.82 H new ATOM 0 HB2 ALA A 21 -4.501 -5.092 -11.717 1.00 0.82 H new ATOM 0 HB3 ALA A 21 -3.294 -6.156 -10.956 1.00 0.82 H new ATOM 330 N GLU A 22 -4.702 -7.895 -8.406 1.00 0.47 N ATOM 331 CA GLU A 22 -4.441 -9.240 -7.812 1.00 0.44 C ATOM 332 C GLU A 22 -5.692 -9.753 -7.091 1.00 0.47 C ATOM 333 O GLU A 22 -6.058 -10.904 -7.224 1.00 0.59 O ATOM 334 CB GLU A 22 -3.285 -9.130 -6.817 1.00 0.37 C ATOM 335 CG GLU A 22 -2.796 -10.535 -6.457 1.00 0.34 C ATOM 336 CD GLU A 22 -1.955 -11.089 -7.609 1.00 1.61 C ATOM 337 OE1 GLU A 22 -0.927 -10.485 -7.868 1.00 2.06 O ATOM 338 OE2 GLU A 22 -2.388 -12.086 -8.163 1.00 2.53 O ATOM 0 H GLU A 22 -4.591 -7.105 -7.770 1.00 0.47 H new ATOM 0 HA GLU A 22 -4.183 -9.940 -8.606 1.00 0.44 H new ATOM 0 HB2 GLU A 22 -2.471 -8.548 -7.250 1.00 0.37 H new ATOM 0 HB3 GLU A 22 -3.611 -8.604 -5.919 1.00 0.37 H new ATOM 0 HG2 GLU A 22 -2.204 -10.503 -5.542 1.00 0.34 H new ATOM 0 HG3 GLU A 22 -3.646 -11.190 -6.264 1.00 0.34 H new ATOM 345 N HIS A 23 -6.323 -8.881 -6.344 1.00 0.39 N ATOM 346 CA HIS A 23 -7.555 -9.294 -5.602 1.00 0.41 C ATOM 347 C HIS A 23 -8.802 -8.728 -6.288 1.00 0.47 C ATOM 348 O HIS A 23 -9.909 -9.148 -6.014 1.00 0.52 O ATOM 349 CB HIS A 23 -7.476 -8.763 -4.171 1.00 0.32 C ATOM 350 CG HIS A 23 -6.015 -8.742 -3.719 1.00 0.53 C ATOM 351 ND1 HIS A 23 -5.245 -9.731 -3.732 1.00 0.84 N ATOM 352 CD2 HIS A 23 -5.258 -7.697 -3.223 1.00 0.53 C ATOM 353 CE1 HIS A 23 -4.089 -9.422 -3.301 1.00 0.97 C ATOM 354 NE2 HIS A 23 -4.005 -8.141 -2.953 1.00 0.79 N ATOM 0 H HIS A 23 -6.042 -7.909 -6.216 1.00 0.39 H new ATOM 0 HA HIS A 23 -7.622 -10.382 -5.594 1.00 0.41 H new ATOM 0 HB2 HIS A 23 -7.899 -7.760 -4.119 1.00 0.32 H new ATOM 0 HB3 HIS A 23 -8.066 -9.392 -3.504 1.00 0.32 H new ATOM 0 HD1 HIS A 23 -5.511 -10.664 -4.048 1.00 0.84 H new ATOM 0 HD2 HIS A 23 -5.609 -6.687 -3.074 1.00 0.53 H new ATOM 0 HE1 HIS A 23 -3.269 -10.120 -3.226 1.00 0.97 H new ATOM 362 N ASN A 24 -8.596 -7.783 -7.164 1.00 0.56 N ATOM 363 CA ASN A 24 -9.761 -7.178 -7.876 1.00 0.68 C ATOM 364 C ASN A 24 -10.816 -6.720 -6.866 1.00 0.39 C ATOM 365 O ASN A 24 -11.936 -7.193 -6.875 1.00 0.45 O ATOM 366 CB ASN A 24 -10.371 -8.219 -8.812 1.00 0.95 C ATOM 367 CG ASN A 24 -9.554 -8.278 -10.105 1.00 1.60 C ATOM 368 OD1 ASN A 24 -9.770 -7.512 -11.023 1.00 2.53 O ATOM 369 ND2 ASN A 24 -8.609 -9.170 -10.217 1.00 1.70 N ATOM 0 H ASN A 24 -7.683 -7.406 -7.417 1.00 0.56 H new ATOM 0 HA ASN A 24 -9.423 -6.315 -8.450 1.00 0.68 H new ATOM 0 HB2 ASN A 24 -10.381 -9.197 -8.330 1.00 0.95 H new ATOM 0 HB3 ASN A 24 -11.407 -7.962 -9.034 1.00 0.95 H new ATOM 0 HD21 ASN A 24 -8.056 -9.222 -11.072 1.00 1.70 H new ATOM 0 HD22 ASN A 24 -8.423 -9.816 -9.449 1.00 1.70 H new ATOM 376 N LEU A 25 -10.436 -5.807 -6.015 1.00 0.37 N ATOM 377 CA LEU A 25 -11.403 -5.307 -4.996 1.00 0.42 C ATOM 378 C LEU A 25 -12.177 -4.103 -5.544 1.00 0.73 C ATOM 379 O LEU A 25 -11.801 -3.523 -6.543 1.00 1.02 O ATOM 380 CB LEU A 25 -10.636 -4.890 -3.742 1.00 0.40 C ATOM 381 CG LEU A 25 -10.501 -6.095 -2.810 1.00 0.68 C ATOM 382 CD1 LEU A 25 -9.275 -5.902 -1.914 1.00 0.87 C ATOM 383 CD2 LEU A 25 -11.752 -6.198 -1.936 1.00 0.89 C ATOM 0 H LEU A 25 -9.507 -5.388 -5.980 1.00 0.37 H new ATOM 0 HA LEU A 25 -12.111 -6.100 -4.755 1.00 0.42 H new ATOM 0 HB2 LEU A 25 -9.650 -4.513 -4.013 1.00 0.40 H new ATOM 0 HB3 LEU A 25 -11.159 -4.079 -3.234 1.00 0.40 H new ATOM 0 HG LEU A 25 -10.388 -7.005 -3.399 1.00 0.68 H new ATOM 0 HD11 LEU A 25 -9.173 -6.758 -1.247 1.00 0.87 H new ATOM 0 HD12 LEU A 25 -8.382 -5.816 -2.533 1.00 0.87 H new ATOM 0 HD13 LEU A 25 -9.396 -4.994 -1.323 1.00 0.87 H new ATOM 0 HD21 LEU A 25 -11.661 -7.056 -1.270 1.00 0.89 H new ATOM 0 HD22 LEU A 25 -11.858 -5.289 -1.345 1.00 0.89 H new ATOM 0 HD23 LEU A 25 -12.630 -6.323 -2.570 1.00 0.89 H new ATOM 395 N ASP A 26 -13.243 -3.755 -4.878 1.00 1.16 N ATOM 396 CA ASP A 26 -14.053 -2.593 -5.346 1.00 1.50 C ATOM 397 C ASP A 26 -13.620 -1.319 -4.612 1.00 1.11 C ATOM 398 O ASP A 26 -14.292 -0.860 -3.710 1.00 1.04 O ATOM 399 CB ASP A 26 -15.529 -2.865 -5.065 1.00 2.14 C ATOM 400 CG ASP A 26 -15.655 -3.694 -3.784 1.00 4.00 C ATOM 401 OD1 ASP A 26 -15.195 -3.197 -2.771 1.00 4.99 O ATOM 402 OD2 ASP A 26 -16.206 -4.777 -3.894 1.00 4.61 O ATOM 0 H ASP A 26 -13.587 -4.219 -4.037 1.00 1.16 H new ATOM 0 HA ASP A 26 -13.898 -2.455 -6.416 1.00 1.50 H new ATOM 0 HB2 ASP A 26 -16.070 -1.925 -4.958 1.00 2.14 H new ATOM 0 HB3 ASP A 26 -15.978 -3.398 -5.903 1.00 2.14 H new ATOM 407 N ALA A 27 -12.505 -0.775 -5.017 1.00 1.00 N ATOM 408 CA ALA A 27 -12.013 0.469 -4.354 1.00 0.63 C ATOM 409 C ALA A 27 -13.124 1.523 -4.316 1.00 0.47 C ATOM 410 O ALA A 27 -13.178 2.338 -3.417 1.00 0.38 O ATOM 411 CB ALA A 27 -10.821 1.013 -5.139 1.00 0.71 C ATOM 0 H ALA A 27 -11.918 -1.132 -5.770 1.00 1.00 H new ATOM 0 HA ALA A 27 -11.713 0.238 -3.332 1.00 0.63 H new ATOM 0 HB1 ALA A 27 -10.455 1.922 -4.662 1.00 0.71 H new ATOM 0 HB2 ALA A 27 -10.026 0.267 -5.157 1.00 0.71 H new ATOM 0 HB3 ALA A 27 -11.130 1.238 -6.160 1.00 0.71 H new ATOM 417 N SER A 28 -13.988 1.483 -5.293 1.00 0.45 N ATOM 418 CA SER A 28 -15.101 2.477 -5.327 1.00 0.31 C ATOM 419 C SER A 28 -15.917 2.403 -4.033 1.00 0.33 C ATOM 420 O SER A 28 -16.453 3.393 -3.576 1.00 0.25 O ATOM 421 CB SER A 28 -16.009 2.170 -6.518 1.00 0.30 C ATOM 422 OG SER A 28 -15.438 2.907 -7.589 1.00 0.89 O ATOM 0 H SER A 28 -13.974 0.813 -6.062 1.00 0.45 H new ATOM 0 HA SER A 28 -14.684 3.479 -5.424 1.00 0.31 H new ATOM 0 HB2 SER A 28 -16.032 1.102 -6.737 1.00 0.30 H new ATOM 0 HB3 SER A 28 -17.037 2.478 -6.325 1.00 0.30 H new ATOM 0 HG SER A 28 -15.965 2.763 -8.403 1.00 0.89 H new ATOM 428 N ALA A 29 -15.993 1.228 -3.470 1.00 0.48 N ATOM 429 CA ALA A 29 -16.770 1.071 -2.205 1.00 0.55 C ATOM 430 C ALA A 29 -15.961 1.603 -1.018 1.00 0.59 C ATOM 431 O ALA A 29 -16.498 2.240 -0.135 1.00 0.75 O ATOM 432 CB ALA A 29 -17.078 -0.410 -1.990 1.00 0.64 C ATOM 0 H ALA A 29 -15.556 0.378 -3.825 1.00 0.48 H new ATOM 0 HA ALA A 29 -17.698 1.637 -2.280 1.00 0.55 H new ATOM 0 HB1 ALA A 29 -17.646 -0.533 -1.068 1.00 0.64 H new ATOM 0 HB2 ALA A 29 -17.663 -0.785 -2.829 1.00 0.64 H new ATOM 0 HB3 ALA A 29 -16.145 -0.969 -1.919 1.00 0.64 H new ATOM 438 N ILE A 30 -14.684 1.331 -1.026 1.00 0.64 N ATOM 439 CA ILE A 30 -13.826 1.814 0.096 1.00 0.65 C ATOM 440 C ILE A 30 -13.602 3.325 -0.029 1.00 0.51 C ATOM 441 O ILE A 30 -13.614 3.869 -1.116 1.00 0.59 O ATOM 442 CB ILE A 30 -12.470 1.094 0.041 1.00 0.75 C ATOM 443 CG1 ILE A 30 -12.682 -0.442 0.107 1.00 1.02 C ATOM 444 CG2 ILE A 30 -11.586 1.572 1.207 1.00 0.69 C ATOM 445 CD1 ILE A 30 -12.917 -0.917 1.556 1.00 1.15 C ATOM 0 H ILE A 30 -14.201 0.801 -1.752 1.00 0.64 H new ATOM 0 HA ILE A 30 -14.321 1.603 1.044 1.00 0.65 H new ATOM 0 HB ILE A 30 -11.970 1.331 -0.898 1.00 0.75 H new ATOM 0 HG12 ILE A 30 -13.536 -0.720 -0.511 1.00 1.02 H new ATOM 0 HG13 ILE A 30 -11.810 -0.949 -0.307 1.00 1.02 H new ATOM 0 HG21 ILE A 30 -10.624 1.061 1.168 1.00 0.69 H new ATOM 0 HG22 ILE A 30 -11.429 2.648 1.127 1.00 0.69 H new ATOM 0 HG23 ILE A 30 -12.078 1.346 2.153 1.00 0.69 H new ATOM 0 HD11 ILE A 30 -13.062 -1.997 1.566 1.00 1.15 H new ATOM 0 HD12 ILE A 30 -12.052 -0.661 2.168 1.00 1.15 H new ATOM 0 HD13 ILE A 30 -13.804 -0.428 1.960 1.00 1.15 H new ATOM 457 N LYS A 31 -13.404 3.969 1.087 1.00 0.38 N ATOM 458 CA LYS A 31 -13.177 5.445 1.052 1.00 0.23 C ATOM 459 C LYS A 31 -11.689 5.747 0.848 1.00 0.17 C ATOM 460 O LYS A 31 -10.936 4.902 0.406 1.00 1.39 O ATOM 461 CB LYS A 31 -13.643 6.053 2.374 1.00 0.41 C ATOM 462 CG LYS A 31 -15.110 5.686 2.604 1.00 0.71 C ATOM 463 CD LYS A 31 -15.587 6.321 3.912 1.00 0.99 C ATOM 464 CE LYS A 31 -16.867 7.117 3.646 1.00 1.36 C ATOM 465 NZ LYS A 31 -17.883 6.261 2.972 1.00 1.59 N ATOM 0 H LYS A 31 -13.389 3.545 2.014 1.00 0.38 H new ATOM 0 HA LYS A 31 -13.741 5.876 0.224 1.00 0.23 H new ATOM 0 HB2 LYS A 31 -13.029 5.683 3.195 1.00 0.41 H new ATOM 0 HB3 LYS A 31 -13.525 7.136 2.352 1.00 0.41 H new ATOM 0 HG2 LYS A 31 -15.720 6.037 1.772 1.00 0.71 H new ATOM 0 HG3 LYS A 31 -15.224 4.603 2.649 1.00 0.71 H new ATOM 0 HD2 LYS A 31 -15.773 5.549 4.659 1.00 0.99 H new ATOM 0 HD3 LYS A 31 -14.814 6.975 4.316 1.00 0.99 H new ATOM 0 HE2 LYS A 31 -17.268 7.496 4.586 1.00 1.36 H new ATOM 0 HE3 LYS A 31 -16.641 7.983 3.023 1.00 1.36 H new ATOM 0 HZ1 LYS A 31 -18.836 6.611 3.197 1.00 1.59 H new ATOM 0 HZ2 LYS A 31 -17.737 6.294 1.943 1.00 1.59 H new ATOM 0 HZ3 LYS A 31 -17.786 5.280 3.305 1.00 1.59 H new ATOM 479 N GLY A 32 -11.297 6.949 1.174 1.00 0.94 N ATOM 480 CA GLY A 32 -9.864 7.321 1.007 1.00 0.68 C ATOM 481 C GLY A 32 -9.480 8.428 1.990 1.00 0.87 C ATOM 482 O GLY A 32 -10.325 9.158 2.471 1.00 1.66 O ATOM 0 H GLY A 32 -11.901 7.683 1.545 1.00 0.94 H new ATOM 0 HA2 GLY A 32 -9.234 6.447 1.170 1.00 0.68 H new ATOM 0 HA3 GLY A 32 -9.686 7.656 -0.015 1.00 0.68 H new ATOM 486 N THR A 33 -8.209 8.530 2.269 1.00 1.03 N ATOM 487 CA THR A 33 -7.748 9.583 3.221 1.00 1.37 C ATOM 488 C THR A 33 -6.367 10.102 2.806 1.00 1.38 C ATOM 489 O THR A 33 -5.546 10.430 3.640 1.00 1.96 O ATOM 490 CB THR A 33 -7.665 8.984 4.628 1.00 1.82 C ATOM 491 OG1 THR A 33 -6.517 8.144 4.598 1.00 2.24 O ATOM 492 CG2 THR A 33 -8.840 8.052 4.911 1.00 2.13 C ATOM 0 H THR A 33 -7.475 7.936 1.883 1.00 1.03 H new ATOM 0 HA THR A 33 -8.455 10.412 3.210 1.00 1.37 H new ATOM 0 HB THR A 33 -7.648 9.781 5.371 1.00 1.82 H new ATOM 0 HG1 THR A 33 -6.397 7.723 5.475 1.00 2.24 H new ATOM 0 HG21 THR A 33 -8.748 7.646 5.918 1.00 2.13 H new ATOM 0 HG22 THR A 33 -9.774 8.608 4.828 1.00 2.13 H new ATOM 0 HG23 THR A 33 -8.839 7.236 4.189 1.00 2.13 H new ATOM 500 N GLY A 34 -6.142 10.164 1.521 1.00 1.29 N ATOM 501 CA GLY A 34 -4.824 10.655 1.033 1.00 1.63 C ATOM 502 C GLY A 34 -4.894 12.147 0.710 1.00 1.92 C ATOM 503 O GLY A 34 -5.769 12.848 1.180 1.00 1.68 O ATOM 0 H GLY A 34 -6.808 9.898 0.795 1.00 1.29 H new ATOM 0 HA2 GLY A 34 -4.060 10.476 1.790 1.00 1.63 H new ATOM 0 HA3 GLY A 34 -4.528 10.098 0.144 1.00 1.63 H new ATOM 507 N VAL A 35 -3.968 12.603 -0.089 1.00 2.52 N ATOM 508 CA VAL A 35 -3.963 14.051 -0.456 1.00 2.90 C ATOM 509 C VAL A 35 -5.280 14.431 -1.141 1.00 2.50 C ATOM 510 O VAL A 35 -5.386 14.393 -2.351 1.00 3.34 O ATOM 511 CB VAL A 35 -2.798 14.320 -1.407 1.00 3.75 C ATOM 512 CG1 VAL A 35 -2.695 15.824 -1.664 1.00 4.07 C ATOM 513 CG2 VAL A 35 -1.500 13.828 -0.765 1.00 4.23 C ATOM 0 H VAL A 35 -3.221 12.044 -0.501 1.00 2.52 H new ATOM 0 HA VAL A 35 -3.853 14.650 0.448 1.00 2.90 H new ATOM 0 HB VAL A 35 -2.963 13.797 -2.349 1.00 3.75 H new ATOM 0 HG11 VAL A 35 -1.865 16.021 -2.342 1.00 4.07 H new ATOM 0 HG12 VAL A 35 -3.622 16.181 -2.112 1.00 4.07 H new ATOM 0 HG13 VAL A 35 -2.524 16.343 -0.721 1.00 4.07 H new ATOM 0 HG21 VAL A 35 -0.665 14.018 -1.440 1.00 4.23 H new ATOM 0 HG22 VAL A 35 -1.335 14.357 0.174 1.00 4.23 H new ATOM 0 HG23 VAL A 35 -1.573 12.758 -0.570 1.00 4.23 H new ATOM 523 N GLY A 36 -6.254 14.790 -0.351 1.00 1.42 N ATOM 524 CA GLY A 36 -7.567 15.178 -0.940 1.00 1.42 C ATOM 525 C GLY A 36 -8.469 13.952 -1.094 1.00 1.15 C ATOM 526 O GLY A 36 -9.659 14.080 -1.306 1.00 1.80 O ATOM 0 H GLY A 36 -6.200 14.832 0.667 1.00 1.42 H new ATOM 0 HA2 GLY A 36 -8.054 15.917 -0.303 1.00 1.42 H new ATOM 0 HA3 GLY A 36 -7.412 15.647 -1.912 1.00 1.42 H new ATOM 530 N GLY A 37 -7.884 12.789 -0.983 1.00 0.71 N ATOM 531 CA GLY A 37 -8.695 11.545 -1.120 1.00 0.58 C ATOM 532 C GLY A 37 -7.899 10.456 -1.847 1.00 0.60 C ATOM 533 O GLY A 37 -8.362 9.342 -1.996 1.00 1.27 O ATOM 0 H GLY A 37 -6.890 12.647 -0.805 1.00 0.71 H new ATOM 0 HA2 GLY A 37 -8.992 11.188 -0.134 1.00 0.58 H new ATOM 0 HA3 GLY A 37 -9.611 11.761 -1.670 1.00 0.58 H new ATOM 537 N ARG A 38 -6.717 10.799 -2.288 1.00 0.89 N ATOM 538 CA ARG A 38 -5.882 9.790 -3.006 1.00 0.89 C ATOM 539 C ARG A 38 -5.913 8.452 -2.260 1.00 0.78 C ATOM 540 O ARG A 38 -5.274 8.291 -1.239 1.00 1.22 O ATOM 541 CB ARG A 38 -4.443 10.297 -3.087 1.00 1.00 C ATOM 542 CG ARG A 38 -3.684 9.490 -4.141 1.00 1.89 C ATOM 543 CD ARG A 38 -2.191 9.811 -4.043 1.00 1.93 C ATOM 544 NE ARG A 38 -1.537 8.811 -3.153 1.00 2.45 N ATOM 545 CZ ARG A 38 -0.323 9.030 -2.727 1.00 2.92 C ATOM 546 NH1 ARG A 38 0.417 9.903 -3.353 1.00 2.76 N ATOM 547 NH2 ARG A 38 0.109 8.366 -1.690 1.00 3.99 N ATOM 0 H ARG A 38 -6.297 11.723 -2.184 1.00 0.89 H new ATOM 0 HA ARG A 38 -6.280 9.643 -4.010 1.00 0.89 H new ATOM 0 HB2 ARG A 38 -4.432 11.356 -3.345 1.00 1.00 H new ATOM 0 HB3 ARG A 38 -3.956 10.200 -2.117 1.00 1.00 H new ATOM 0 HG2 ARG A 38 -3.849 8.424 -3.988 1.00 1.89 H new ATOM 0 HG3 ARG A 38 -4.055 9.731 -5.137 1.00 1.89 H new ATOM 0 HD2 ARG A 38 -1.735 9.789 -5.033 1.00 1.93 H new ATOM 0 HD3 ARG A 38 -2.047 10.817 -3.649 1.00 1.93 H new ATOM 0 HE ARG A 38 -2.033 7.963 -2.879 1.00 2.45 H new ATOM 0 HH11 ARG A 38 0.044 10.401 -4.161 1.00 2.76 H new ATOM 0 HH12 ARG A 38 1.368 10.087 -3.034 1.00 2.76 H new ATOM 0 HH21 ARG A 38 -0.499 7.690 -1.228 1.00 3.99 H new ATOM 0 HH22 ARG A 38 1.055 8.523 -1.342 1.00 3.99 H new ATOM 561 N LEU A 39 -6.658 7.519 -2.789 1.00 0.73 N ATOM 562 CA LEU A 39 -6.748 6.185 -2.125 1.00 0.59 C ATOM 563 C LEU A 39 -5.343 5.650 -1.818 1.00 0.66 C ATOM 564 O LEU A 39 -4.504 5.568 -2.694 1.00 0.85 O ATOM 565 CB LEU A 39 -7.475 5.212 -3.060 1.00 0.67 C ATOM 566 CG LEU A 39 -7.707 3.872 -2.341 1.00 0.63 C ATOM 567 CD1 LEU A 39 -8.654 4.074 -1.151 1.00 0.62 C ATOM 568 CD2 LEU A 39 -8.343 2.883 -3.321 1.00 0.88 C ATOM 0 H LEU A 39 -7.204 7.620 -3.645 1.00 0.73 H new ATOM 0 HA LEU A 39 -7.297 6.283 -1.189 1.00 0.59 H new ATOM 0 HB2 LEU A 39 -8.429 5.637 -3.372 1.00 0.67 H new ATOM 0 HB3 LEU A 39 -6.886 5.053 -3.963 1.00 0.67 H new ATOM 0 HG LEU A 39 -6.753 3.486 -1.982 1.00 0.63 H new ATOM 0 HD11 LEU A 39 -8.813 3.121 -0.647 1.00 0.62 H new ATOM 0 HD12 LEU A 39 -8.213 4.785 -0.452 1.00 0.62 H new ATOM 0 HD13 LEU A 39 -9.609 4.460 -1.507 1.00 0.62 H new ATOM 0 HD21 LEU A 39 -8.511 1.930 -2.819 1.00 0.88 H new ATOM 0 HD22 LEU A 39 -9.295 3.280 -3.673 1.00 0.88 H new ATOM 0 HD23 LEU A 39 -7.677 2.733 -4.170 1.00 0.88 H new ATOM 580 N THR A 40 -5.123 5.297 -0.577 1.00 0.54 N ATOM 581 CA THR A 40 -3.784 4.761 -0.184 1.00 0.65 C ATOM 582 C THR A 40 -3.861 3.245 0.021 1.00 0.68 C ATOM 583 O THR A 40 -4.828 2.614 -0.358 1.00 0.66 O ATOM 584 CB THR A 40 -3.343 5.429 1.122 1.00 0.60 C ATOM 585 OG1 THR A 40 -4.234 4.919 2.110 1.00 0.48 O ATOM 586 CG2 THR A 40 -3.592 6.934 1.094 1.00 0.55 C ATOM 0 H THR A 40 -5.807 5.356 0.177 1.00 0.54 H new ATOM 0 HA THR A 40 -3.065 4.974 -0.975 1.00 0.65 H new ATOM 0 HB THR A 40 -2.284 5.240 1.297 1.00 0.60 H new ATOM 0 HG1 THR A 40 -5.131 5.286 1.962 1.00 0.48 H new ATOM 0 HG21 THR A 40 -3.267 7.374 2.037 1.00 0.55 H new ATOM 0 HG22 THR A 40 -3.031 7.380 0.273 1.00 0.55 H new ATOM 0 HG23 THR A 40 -4.656 7.124 0.952 1.00 0.55 H new ATOM 594 N ARG A 41 -2.838 2.693 0.616 1.00 0.75 N ATOM 595 CA ARG A 41 -2.832 1.218 0.856 1.00 0.79 C ATOM 596 C ARG A 41 -3.266 0.914 2.293 1.00 0.70 C ATOM 597 O ARG A 41 -3.460 -0.230 2.658 1.00 0.74 O ATOM 598 CB ARG A 41 -1.420 0.681 0.626 1.00 1.07 C ATOM 599 CG ARG A 41 -1.489 -0.828 0.376 1.00 1.35 C ATOM 600 CD ARG A 41 -0.279 -1.500 1.028 1.00 1.02 C ATOM 601 NE ARG A 41 -0.515 -1.602 2.496 1.00 0.70 N ATOM 602 CZ ARG A 41 0.503 -1.761 3.298 1.00 0.81 C ATOM 603 NH1 ARG A 41 1.036 -2.946 3.413 1.00 0.61 N ATOM 604 NH2 ARG A 41 0.951 -0.730 3.960 1.00 2.00 N ATOM 0 H ARG A 41 -2.012 3.193 0.944 1.00 0.75 H new ATOM 0 HA ARG A 41 -3.530 0.739 0.169 1.00 0.79 H new ATOM 0 HB2 ARG A 41 -0.962 1.182 -0.227 1.00 1.07 H new ATOM 0 HB3 ARG A 41 -0.793 0.890 1.493 1.00 1.07 H new ATOM 0 HG2 ARG A 41 -2.412 -1.235 0.788 1.00 1.35 H new ATOM 0 HG3 ARG A 41 -1.500 -1.032 -0.695 1.00 1.35 H new ATOM 0 HD2 ARG A 41 -0.123 -2.491 0.602 1.00 1.02 H new ATOM 0 HD3 ARG A 41 0.624 -0.923 0.831 1.00 1.02 H new ATOM 0 HE ARG A 41 -1.462 -1.548 2.870 1.00 0.70 H new ATOM 0 HH11 ARG A 41 0.657 -3.729 2.881 1.00 0.61 H new ATOM 0 HH12 ARG A 41 1.832 -3.089 4.035 1.00 0.61 H new ATOM 0 HH21 ARG A 41 0.507 0.181 3.846 1.00 2.00 H new ATOM 0 HH22 ARG A 41 1.745 -0.835 4.591 1.00 2.00 H new ATOM 618 N GLU A 42 -3.409 1.945 3.079 1.00 0.73 N ATOM 619 CA GLU A 42 -3.828 1.733 4.497 1.00 0.69 C ATOM 620 C GLU A 42 -5.356 1.666 4.596 1.00 0.48 C ATOM 621 O GLU A 42 -5.901 1.389 5.646 1.00 0.56 O ATOM 622 CB GLU A 42 -3.314 2.894 5.348 1.00 0.78 C ATOM 623 CG GLU A 42 -2.869 2.358 6.710 1.00 0.31 C ATOM 624 CD GLU A 42 -2.579 3.534 7.645 1.00 0.67 C ATOM 625 OE1 GLU A 42 -1.974 4.475 7.160 1.00 1.43 O ATOM 626 OE2 GLU A 42 -2.980 3.424 8.793 1.00 1.51 O ATOM 0 H GLU A 42 -3.256 2.916 2.807 1.00 0.73 H new ATOM 0 HA GLU A 42 -3.411 0.792 4.857 1.00 0.69 H new ATOM 0 HB2 GLU A 42 -2.481 3.387 4.847 1.00 0.78 H new ATOM 0 HB3 GLU A 42 -4.097 3.642 5.476 1.00 0.78 H new ATOM 0 HG2 GLU A 42 -3.646 1.723 7.136 1.00 0.31 H new ATOM 0 HG3 GLU A 42 -1.978 1.740 6.597 1.00 0.31 H new ATOM 633 N ASP A 43 -6.014 1.920 3.498 1.00 0.37 N ATOM 634 CA ASP A 43 -7.506 1.875 3.510 1.00 0.14 C ATOM 635 C ASP A 43 -7.999 0.509 3.023 1.00 0.11 C ATOM 636 O ASP A 43 -8.869 -0.091 3.625 1.00 0.32 O ATOM 637 CB ASP A 43 -8.046 2.970 2.592 1.00 0.18 C ATOM 638 CG ASP A 43 -7.642 4.338 3.143 1.00 0.24 C ATOM 639 OD1 ASP A 43 -7.956 4.570 4.299 1.00 0.66 O ATOM 640 OD2 ASP A 43 -7.042 5.075 2.378 1.00 1.25 O ATOM 0 H ASP A 43 -5.589 2.155 2.601 1.00 0.37 H new ATOM 0 HA ASP A 43 -7.862 2.034 4.528 1.00 0.14 H new ATOM 0 HB2 ASP A 43 -7.653 2.841 1.583 1.00 0.18 H new ATOM 0 HB3 ASP A 43 -9.132 2.899 2.523 1.00 0.18 H new ATOM 645 N VAL A 44 -7.433 0.046 1.942 1.00 0.24 N ATOM 646 CA VAL A 44 -7.858 -1.279 1.402 1.00 0.20 C ATOM 647 C VAL A 44 -7.426 -2.401 2.352 1.00 0.13 C ATOM 648 O VAL A 44 -8.011 -3.467 2.363 1.00 0.10 O ATOM 649 CB VAL A 44 -7.212 -1.491 0.035 1.00 0.30 C ATOM 650 CG1 VAL A 44 -7.627 -2.859 -0.512 1.00 0.27 C ATOM 651 CG2 VAL A 44 -7.689 -0.399 -0.925 1.00 0.56 C ATOM 0 H VAL A 44 -6.702 0.521 1.413 1.00 0.24 H new ATOM 0 HA VAL A 44 -8.944 -1.297 1.307 1.00 0.20 H new ATOM 0 HB VAL A 44 -6.127 -1.446 0.131 1.00 0.30 H new ATOM 0 HG11 VAL A 44 -7.168 -3.015 -1.488 1.00 0.27 H new ATOM 0 HG12 VAL A 44 -7.297 -3.640 0.173 1.00 0.27 H new ATOM 0 HG13 VAL A 44 -8.712 -2.898 -0.611 1.00 0.27 H new ATOM 0 HG21 VAL A 44 -7.229 -0.547 -1.902 1.00 0.56 H new ATOM 0 HG22 VAL A 44 -8.773 -0.449 -1.023 1.00 0.56 H new ATOM 0 HG23 VAL A 44 -7.404 0.578 -0.535 1.00 0.56 H new ATOM 661 N GLU A 45 -6.412 -2.137 3.128 1.00 0.15 N ATOM 662 CA GLU A 45 -5.929 -3.178 4.081 1.00 0.16 C ATOM 663 C GLU A 45 -6.976 -3.422 5.173 1.00 0.27 C ATOM 664 O GLU A 45 -7.191 -4.543 5.592 1.00 0.41 O ATOM 665 CB GLU A 45 -4.625 -2.704 4.723 1.00 0.37 C ATOM 666 CG GLU A 45 -3.547 -3.769 4.512 1.00 1.28 C ATOM 667 CD GLU A 45 -2.263 -3.336 5.222 1.00 1.72 C ATOM 668 OE1 GLU A 45 -2.388 -2.928 6.365 1.00 1.32 O ATOM 669 OE2 GLU A 45 -1.230 -3.437 4.582 1.00 2.85 O ATOM 0 H GLU A 45 -5.900 -1.255 3.145 1.00 0.15 H new ATOM 0 HA GLU A 45 -5.760 -4.109 3.540 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -4.311 -1.758 4.282 1.00 0.37 H new ATOM 0 HB3 GLU A 45 -4.773 -2.525 5.788 1.00 0.37 H new ATOM 0 HG2 GLU A 45 -3.886 -4.729 4.902 1.00 1.28 H new ATOM 0 HG3 GLU A 45 -3.359 -3.907 3.447 1.00 1.28 H new ATOM 676 N LYS A 46 -7.604 -2.366 5.611 1.00 0.36 N ATOM 677 CA LYS A 46 -8.640 -2.519 6.675 1.00 0.53 C ATOM 678 C LYS A 46 -9.933 -3.082 6.078 1.00 0.57 C ATOM 679 O LYS A 46 -11.016 -2.643 6.410 1.00 1.13 O ATOM 680 CB LYS A 46 -8.920 -1.152 7.300 1.00 0.68 C ATOM 681 CG LYS A 46 -7.756 -0.773 8.219 1.00 1.60 C ATOM 682 CD LYS A 46 -7.706 0.749 8.363 1.00 2.30 C ATOM 683 CE LYS A 46 -6.567 1.126 9.311 1.00 3.43 C ATOM 684 NZ LYS A 46 -7.099 1.830 10.511 1.00 3.36 N ATOM 0 H LYS A 46 -7.448 -1.413 5.284 1.00 0.36 H new ATOM 0 HA LYS A 46 -8.274 -3.209 7.436 1.00 0.53 H new ATOM 0 HB2 LYS A 46 -9.044 -0.400 6.520 1.00 0.68 H new ATOM 0 HB3 LYS A 46 -9.851 -1.181 7.865 1.00 0.68 H new ATOM 0 HG2 LYS A 46 -7.882 -1.239 9.196 1.00 1.60 H new ATOM 0 HG3 LYS A 46 -6.817 -1.143 7.808 1.00 1.60 H new ATOM 0 HD2 LYS A 46 -7.554 1.214 7.389 1.00 2.30 H new ATOM 0 HD3 LYS A 46 -8.655 1.121 8.749 1.00 2.30 H new ATOM 0 HE2 LYS A 46 -6.029 0.229 9.617 1.00 3.43 H new ATOM 0 HE3 LYS A 46 -5.852 1.766 8.794 1.00 3.43 H new ATOM 0 HZ1 LYS A 46 -6.313 2.079 11.144 1.00 3.36 H new ATOM 0 HZ2 LYS A 46 -7.593 2.696 10.215 1.00 3.36 H new ATOM 0 HZ3 LYS A 46 -7.764 1.207 11.013 1.00 3.36 H new ATOM 698 N HIS A 47 -9.791 -4.043 5.208 1.00 0.61 N ATOM 699 CA HIS A 47 -11.003 -4.647 4.579 1.00 0.77 C ATOM 700 C HIS A 47 -10.755 -6.126 4.264 1.00 0.78 C ATOM 701 O HIS A 47 -11.647 -6.944 4.372 1.00 1.03 O ATOM 702 CB HIS A 47 -11.319 -3.899 3.285 1.00 0.79 C ATOM 703 CG HIS A 47 -12.828 -3.942 3.033 1.00 1.14 C ATOM 704 ND1 HIS A 47 -13.685 -3.309 3.692 1.00 1.38 N ATOM 705 CD2 HIS A 47 -13.545 -4.645 2.081 1.00 1.39 C ATOM 706 CE1 HIS A 47 -14.859 -3.535 3.261 1.00 1.70 C ATOM 707 NE2 HIS A 47 -14.867 -4.379 2.232 1.00 1.73 N ATOM 0 H HIS A 47 -8.899 -4.434 4.906 1.00 0.61 H new ATOM 0 HA HIS A 47 -11.842 -4.569 5.270 1.00 0.77 H new ATOM 0 HB2 HIS A 47 -10.980 -2.866 3.356 1.00 0.79 H new ATOM 0 HB3 HIS A 47 -10.786 -4.353 2.449 1.00 0.79 H new ATOM 0 HD2 HIS A 47 -13.120 -5.301 1.336 1.00 1.39 H new ATOM 0 HE1 HIS A 47 -15.749 -3.092 3.682 1.00 1.70 H new ATOM 0 HE2 HIS A 47 -15.660 -4.733 1.697 1.00 1.73 H new ATOM 715 N LEU A 48 -9.546 -6.437 3.884 1.00 0.53 N ATOM 716 CA LEU A 48 -9.222 -7.857 3.559 1.00 0.55 C ATOM 717 C LEU A 48 -9.188 -8.697 4.840 1.00 0.66 C ATOM 718 O LEU A 48 -9.036 -9.902 4.792 1.00 1.11 O ATOM 719 CB LEU A 48 -7.858 -7.916 2.875 1.00 0.34 C ATOM 720 CG LEU A 48 -8.034 -7.646 1.378 1.00 0.75 C ATOM 721 CD1 LEU A 48 -6.769 -6.981 0.833 1.00 0.85 C ATOM 722 CD2 LEU A 48 -8.258 -8.974 0.651 1.00 0.92 C ATOM 0 H LEU A 48 -8.774 -5.777 3.785 1.00 0.53 H new ATOM 0 HA LEU A 48 -9.988 -8.257 2.894 1.00 0.55 H new ATOM 0 HB2 LEU A 48 -7.186 -7.178 3.313 1.00 0.34 H new ATOM 0 HB3 LEU A 48 -7.402 -8.894 3.029 1.00 0.34 H new ATOM 0 HG LEU A 48 -8.890 -6.990 1.221 1.00 0.75 H new ATOM 0 HD11 LEU A 48 -6.890 -6.787 -0.233 1.00 0.85 H new ATOM 0 HD12 LEU A 48 -6.598 -6.040 1.356 1.00 0.85 H new ATOM 0 HD13 LEU A 48 -5.916 -7.641 0.987 1.00 0.85 H new ATOM 0 HD21 LEU A 48 -8.384 -8.788 -0.416 1.00 0.92 H new ATOM 0 HD22 LEU A 48 -7.397 -9.624 0.807 1.00 0.92 H new ATOM 0 HD23 LEU A 48 -9.153 -9.457 1.043 1.00 0.92 H new