USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 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 -33:sc= 0.76 USER MOD Single : A 23 HIS : no HD1:sc=-0.000274 X(o=-0.00027,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.0809 X(o=-0.081,f=-0.086) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0869 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0221 USER MOD Single : A 40 THR OG1 : rot -64:sc= -0.468 USER MOD Single : A 46 LYS NZ :NH3+ 134:sc= 0.112 (180deg=-1.08!) USER MOD Single : A 47 HIS : no HD1:sc= -0.044 X(o=-0.044,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.671 -1.578 -1.490 1.00 2.89 N ATOM 181 CA SER A 13 6.324 -2.088 -2.732 1.00 2.46 C ATOM 182 C SER A 13 5.547 -1.604 -3.974 1.00 1.76 C ATOM 183 O SER A 13 4.420 -1.168 -3.866 1.00 1.64 O ATOM 184 CB SER A 13 6.327 -3.616 -2.691 1.00 3.10 C ATOM 185 OG SER A 13 5.564 -3.933 -1.536 1.00 2.54 O ATOM 0 HA SER A 13 7.346 -1.713 -2.790 1.00 2.46 H new ATOM 0 HB2 SER A 13 5.882 -4.040 -3.591 1.00 3.10 H new ATOM 0 HB3 SER A 13 7.340 -4.011 -2.620 1.00 3.10 H new ATOM 0 HG SER A 13 5.700 -3.242 -0.855 1.00 2.54 H new ATOM 191 N PRO A 14 6.172 -1.690 -5.140 1.00 1.43 N ATOM 192 CA PRO A 14 5.524 -1.267 -6.389 1.00 0.79 C ATOM 193 C PRO A 14 4.225 -2.049 -6.618 1.00 0.52 C ATOM 194 O PRO A 14 3.309 -1.566 -7.253 1.00 0.13 O ATOM 195 CB PRO A 14 6.536 -1.580 -7.498 1.00 0.88 C ATOM 196 CG PRO A 14 7.782 -2.229 -6.823 1.00 1.52 C ATOM 197 CD PRO A 14 7.545 -2.211 -5.301 1.00 1.79 C ATOM 0 HA PRO A 14 5.256 -0.211 -6.365 1.00 0.79 H new ATOM 0 HB2 PRO A 14 6.102 -2.257 -8.234 1.00 0.88 H new ATOM 0 HB3 PRO A 14 6.817 -0.670 -8.029 1.00 0.88 H new ATOM 0 HG2 PRO A 14 7.922 -3.250 -7.177 1.00 1.52 H new ATOM 0 HG3 PRO A 14 8.687 -1.677 -7.077 1.00 1.52 H new ATOM 0 HD2 PRO A 14 7.642 -3.209 -4.874 1.00 1.79 H new ATOM 0 HD3 PRO A 14 8.271 -1.575 -4.795 1.00 1.79 H new ATOM 205 N ALA A 15 4.176 -3.243 -6.093 1.00 0.92 N ATOM 206 CA ALA A 15 2.949 -4.074 -6.271 1.00 0.76 C ATOM 207 C ALA A 15 1.761 -3.434 -5.548 1.00 0.53 C ATOM 208 O ALA A 15 0.627 -3.818 -5.752 1.00 0.32 O ATOM 209 CB ALA A 15 3.203 -5.468 -5.698 1.00 1.13 C ATOM 0 H ALA A 15 4.925 -3.677 -5.553 1.00 0.92 H new ATOM 0 HA ALA A 15 2.716 -4.143 -7.333 1.00 0.76 H new ATOM 0 HB1 ALA A 15 2.311 -6.081 -5.824 1.00 1.13 H new ATOM 0 HB2 ALA A 15 4.039 -5.931 -6.223 1.00 1.13 H new ATOM 0 HB3 ALA A 15 3.441 -5.388 -4.637 1.00 1.13 H new ATOM 215 N ILE A 16 2.044 -2.470 -4.715 1.00 0.83 N ATOM 216 CA ILE A 16 0.937 -1.799 -3.973 1.00 0.99 C ATOM 217 C ILE A 16 -0.210 -1.469 -4.933 1.00 0.91 C ATOM 218 O ILE A 16 -1.359 -1.421 -4.541 1.00 1.14 O ATOM 219 CB ILE A 16 1.463 -0.509 -3.340 1.00 1.24 C ATOM 220 CG1 ILE A 16 0.405 0.045 -2.377 1.00 1.44 C ATOM 221 CG2 ILE A 16 1.736 0.519 -4.440 1.00 1.18 C ATOM 222 CD1 ILE A 16 0.827 1.441 -1.912 1.00 1.54 C ATOM 0 H ILE A 16 2.982 -2.121 -4.517 1.00 0.83 H new ATOM 0 HA ILE A 16 0.568 -2.466 -3.194 1.00 0.99 H new ATOM 0 HB ILE A 16 2.385 -0.714 -2.796 1.00 1.24 H new ATOM 0 HG12 ILE A 16 -0.565 0.092 -2.872 1.00 1.44 H new ATOM 0 HG13 ILE A 16 0.294 -0.619 -1.519 1.00 1.44 H new ATOM 0 HG21 ILE A 16 2.111 1.440 -3.993 1.00 1.18 H new ATOM 0 HG22 ILE A 16 2.479 0.123 -5.132 1.00 1.18 H new ATOM 0 HG23 ILE A 16 0.813 0.728 -4.980 1.00 1.18 H new ATOM 0 HD11 ILE A 16 0.078 1.838 -1.227 1.00 1.54 H new ATOM 0 HD12 ILE A 16 1.788 1.379 -1.402 1.00 1.54 H new ATOM 0 HD13 ILE A 16 0.916 2.101 -2.775 1.00 1.54 H new ATOM 234 N ARG A 17 0.129 -1.249 -6.174 1.00 0.69 N ATOM 235 CA ARG A 17 -0.928 -0.925 -7.176 1.00 0.87 C ATOM 236 C ARG A 17 -1.590 -2.213 -7.673 1.00 0.80 C ATOM 237 O ARG A 17 -2.800 -2.326 -7.690 1.00 1.10 O ATOM 238 CB ARG A 17 -0.293 -0.188 -8.356 1.00 0.89 C ATOM 239 CG ARG A 17 -0.183 1.304 -8.023 1.00 1.07 C ATOM 240 CD ARG A 17 -1.419 2.032 -8.560 1.00 2.38 C ATOM 241 NE ARG A 17 -2.612 1.155 -8.396 1.00 3.72 N ATOM 242 CZ ARG A 17 -3.669 1.618 -7.786 1.00 5.11 C ATOM 243 NH1 ARG A 17 -3.687 1.635 -6.481 1.00 5.96 N ATOM 244 NH2 ARG A 17 -4.673 2.046 -8.501 1.00 5.82 N ATOM 0 H ARG A 17 1.082 -1.279 -6.536 1.00 0.69 H new ATOM 0 HA ARG A 17 -1.685 -0.294 -6.711 1.00 0.87 H new ATOM 0 HB2 ARG A 17 0.694 -0.599 -8.567 1.00 0.89 H new ATOM 0 HB3 ARG A 17 -0.895 -0.328 -9.254 1.00 0.89 H new ATOM 0 HG2 ARG A 17 -0.104 1.443 -6.945 1.00 1.07 H new ATOM 0 HG3 ARG A 17 0.721 1.722 -8.466 1.00 1.07 H new ATOM 0 HD2 ARG A 17 -1.565 2.970 -8.024 1.00 2.38 H new ATOM 0 HD3 ARG A 17 -1.280 2.284 -9.611 1.00 2.38 H new ATOM 0 HE ARG A 17 -2.603 0.201 -8.757 1.00 3.72 H new ATOM 0 HH11 ARG A 17 -2.884 1.290 -5.955 1.00 5.96 H new ATOM 0 HH12 ARG A 17 -4.504 1.993 -5.987 1.00 5.96 H new ATOM 0 HH21 ARG A 17 -4.624 2.015 -9.519 1.00 5.82 H new ATOM 0 HH22 ARG A 17 -5.507 2.411 -8.042 1.00 5.82 H new ATOM 258 N ARG A 18 -0.781 -3.157 -8.068 1.00 0.43 N ATOM 259 CA ARG A 18 -1.347 -4.445 -8.564 1.00 0.45 C ATOM 260 C ARG A 18 -2.066 -5.173 -7.424 1.00 0.40 C ATOM 261 O ARG A 18 -2.838 -6.083 -7.654 1.00 0.69 O ATOM 262 CB ARG A 18 -0.210 -5.321 -9.091 1.00 0.43 C ATOM 263 CG ARG A 18 0.404 -4.657 -10.326 1.00 0.50 C ATOM 264 CD ARG A 18 0.108 -5.515 -11.557 1.00 1.35 C ATOM 265 NE ARG A 18 -1.351 -5.816 -11.596 1.00 3.05 N ATOM 266 CZ ARG A 18 -2.042 -5.499 -12.657 1.00 4.31 C ATOM 267 NH1 ARG A 18 -1.809 -6.132 -13.773 1.00 4.47 N ATOM 268 NH2 ARG A 18 -2.941 -4.558 -12.565 1.00 5.61 N ATOM 0 H ARG A 18 0.237 -3.095 -8.070 1.00 0.43 H new ATOM 0 HA ARG A 18 -2.060 -4.243 -9.363 1.00 0.45 H new ATOM 0 HB2 ARG A 18 0.549 -5.456 -8.320 1.00 0.43 H new ATOM 0 HB3 ARG A 18 -0.586 -6.312 -9.345 1.00 0.43 H new ATOM 0 HG2 ARG A 18 -0.007 -3.656 -10.458 1.00 0.50 H new ATOM 0 HG3 ARG A 18 1.480 -4.545 -10.196 1.00 0.50 H new ATOM 0 HD2 ARG A 18 0.409 -4.990 -12.464 1.00 1.35 H new ATOM 0 HD3 ARG A 18 0.683 -6.440 -11.519 1.00 1.35 H new ATOM 0 HE ARG A 18 -1.805 -6.266 -10.801 1.00 3.05 H new ATOM 0 HH11 ARG A 18 -1.097 -6.861 -13.807 1.00 4.47 H new ATOM 0 HH12 ARG A 18 -2.339 -5.898 -14.612 1.00 4.47 H new ATOM 0 HH21 ARG A 18 -3.094 -4.084 -11.675 1.00 5.61 H new ATOM 0 HH22 ARG A 18 -3.491 -4.296 -13.383 1.00 5.61 H new ATOM 282 N LEU A 19 -1.795 -4.756 -6.217 1.00 0.36 N ATOM 283 CA LEU A 19 -2.454 -5.410 -5.050 1.00 0.40 C ATOM 284 C LEU A 19 -3.976 -5.257 -5.149 1.00 0.51 C ATOM 285 O LEU A 19 -4.719 -6.005 -4.547 1.00 0.77 O ATOM 286 CB LEU A 19 -1.954 -4.753 -3.762 1.00 0.65 C ATOM 287 CG LEU A 19 -2.293 -5.655 -2.572 1.00 0.72 C ATOM 288 CD1 LEU A 19 -1.086 -6.539 -2.250 1.00 0.78 C ATOM 289 CD2 LEU A 19 -2.618 -4.784 -1.357 1.00 0.97 C ATOM 0 H LEU A 19 -1.152 -3.998 -5.989 1.00 0.36 H new ATOM 0 HA LEU A 19 -2.208 -6.472 -5.044 1.00 0.40 H new ATOM 0 HB2 LEU A 19 -0.877 -4.592 -3.816 1.00 0.65 H new ATOM 0 HB3 LEU A 19 -2.417 -3.774 -3.635 1.00 0.65 H new ATOM 0 HG LEU A 19 -3.152 -6.280 -2.817 1.00 0.72 H new ATOM 0 HD11 LEU A 19 -1.322 -7.183 -1.403 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -0.844 -7.154 -3.117 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.231 -5.911 -2.000 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -2.860 -5.421 -0.507 1.00 0.97 H new ATOM 0 HD22 LEU A 19 -1.755 -4.165 -1.112 1.00 0.97 H new ATOM 0 HD23 LEU A 19 -3.471 -4.144 -1.585 1.00 0.97 H new ATOM 301 N LEU A 20 -4.405 -4.287 -5.910 1.00 0.40 N ATOM 302 CA LEU A 20 -5.873 -4.070 -6.062 1.00 0.56 C ATOM 303 C LEU A 20 -6.399 -4.840 -7.277 1.00 0.59 C ATOM 304 O LEU A 20 -7.555 -5.211 -7.329 1.00 0.73 O ATOM 305 CB LEU A 20 -6.141 -2.577 -6.252 1.00 0.91 C ATOM 306 CG LEU A 20 -6.072 -1.880 -4.892 1.00 1.08 C ATOM 307 CD1 LEU A 20 -5.509 -0.470 -5.079 1.00 1.46 C ATOM 308 CD2 LEU A 20 -7.481 -1.786 -4.302 1.00 1.00 C ATOM 0 H LEU A 20 -3.810 -3.641 -6.429 1.00 0.40 H new ATOM 0 HA LEU A 20 -6.383 -4.430 -5.168 1.00 0.56 H new ATOM 0 HB2 LEU A 20 -5.407 -2.147 -6.933 1.00 0.91 H new ATOM 0 HB3 LEU A 20 -7.122 -2.425 -6.703 1.00 0.91 H new ATOM 0 HG LEU A 20 -5.429 -2.447 -4.219 1.00 1.08 H new ATOM 0 HD11 LEU A 20 -5.457 0.032 -4.113 1.00 1.46 H new ATOM 0 HD12 LEU A 20 -4.510 -0.531 -5.510 1.00 1.46 H new ATOM 0 HD13 LEU A 20 -6.158 0.095 -5.748 1.00 1.46 H new ATOM 0 HD21 LEU A 20 -7.437 -1.290 -3.332 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -8.119 -1.213 -4.974 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -7.891 -2.788 -4.178 1.00 1.00 H new ATOM 320 N ALA A 21 -5.536 -5.067 -8.229 1.00 0.58 N ATOM 321 CA ALA A 21 -5.967 -5.812 -9.448 1.00 0.82 C ATOM 322 C ALA A 21 -5.646 -7.302 -9.299 1.00 0.75 C ATOM 323 O ALA A 21 -6.138 -8.124 -10.046 1.00 0.96 O ATOM 324 CB ALA A 21 -5.230 -5.252 -10.663 1.00 1.16 C ATOM 0 H ALA A 21 -4.560 -4.772 -8.218 1.00 0.58 H new ATOM 0 HA ALA A 21 -7.043 -5.695 -9.578 1.00 0.82 H new ATOM 0 HB1 ALA A 21 -5.540 -5.792 -11.558 1.00 1.16 H new ATOM 0 HB2 ALA A 21 -5.468 -4.194 -10.777 1.00 1.16 H new ATOM 0 HB3 ALA A 21 -4.155 -5.369 -10.523 1.00 1.16 H new ATOM 330 N GLU A 22 -4.827 -7.619 -8.333 1.00 0.58 N ATOM 331 CA GLU A 22 -4.463 -9.051 -8.122 1.00 0.79 C ATOM 332 C GLU A 22 -5.589 -9.778 -7.378 1.00 0.76 C ATOM 333 O GLU A 22 -5.945 -10.889 -7.719 1.00 1.08 O ATOM 334 CB GLU A 22 -3.178 -9.124 -7.297 1.00 0.84 C ATOM 335 CG GLU A 22 -2.618 -10.546 -7.366 1.00 1.24 C ATOM 336 CD GLU A 22 -1.685 -10.779 -6.176 1.00 0.33 C ATOM 337 OE1 GLU A 22 -0.760 -9.993 -6.052 1.00 1.24 O ATOM 338 OE2 GLU A 22 -1.950 -11.729 -5.458 1.00 0.90 O ATOM 0 H GLU A 22 -4.398 -6.957 -7.687 1.00 0.58 H new ATOM 0 HA GLU A 22 -4.312 -9.530 -9.089 1.00 0.79 H new ATOM 0 HB2 GLU A 22 -2.445 -8.413 -7.678 1.00 0.84 H new ATOM 0 HB3 GLU A 22 -3.380 -8.849 -6.262 1.00 0.84 H new ATOM 0 HG2 GLU A 22 -3.432 -11.271 -7.352 1.00 1.24 H new ATOM 0 HG3 GLU A 22 -2.077 -10.691 -8.301 1.00 1.24 H new ATOM 345 N HIS A 23 -6.125 -9.134 -6.376 1.00 0.47 N ATOM 346 CA HIS A 23 -7.229 -9.772 -5.600 1.00 0.61 C ATOM 347 C HIS A 23 -8.587 -9.287 -6.117 1.00 0.42 C ATOM 348 O HIS A 23 -9.620 -9.663 -5.601 1.00 0.45 O ATOM 349 CB HIS A 23 -7.086 -9.399 -4.125 1.00 0.79 C ATOM 350 CG HIS A 23 -5.669 -9.729 -3.653 1.00 0.95 C ATOM 351 ND1 HIS A 23 -5.123 -10.853 -3.747 1.00 1.14 N ATOM 352 CD2 HIS A 23 -4.728 -8.916 -3.049 1.00 1.00 C ATOM 353 CE1 HIS A 23 -3.945 -10.835 -3.270 1.00 1.24 C ATOM 354 NE2 HIS A 23 -3.607 -9.638 -2.800 1.00 1.15 N ATOM 0 H HIS A 23 -5.850 -8.203 -6.063 1.00 0.47 H new ATOM 0 HA HIS A 23 -7.171 -10.854 -5.718 1.00 0.61 H new ATOM 0 HB2 HIS A 23 -7.290 -8.337 -3.986 1.00 0.79 H new ATOM 0 HB3 HIS A 23 -7.817 -9.945 -3.528 1.00 0.79 H new ATOM 0 HD2 HIS A 23 -4.864 -7.871 -2.813 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -3.292 -11.695 -3.249 1.00 1.24 H new ATOM 0 HE2 HIS A 23 -2.733 -9.340 -2.366 1.00 1.15 H new ATOM 362 N ASN A 24 -8.554 -8.459 -7.126 1.00 0.27 N ATOM 363 CA ASN A 24 -9.834 -7.937 -7.688 1.00 0.11 C ATOM 364 C ASN A 24 -10.630 -7.209 -6.600 1.00 0.32 C ATOM 365 O ASN A 24 -11.396 -7.818 -5.877 1.00 0.91 O ATOM 366 CB ASN A 24 -10.659 -9.104 -8.229 1.00 0.17 C ATOM 367 CG ASN A 24 -9.742 -10.061 -8.995 1.00 1.14 C ATOM 368 OD1 ASN A 24 -8.993 -9.659 -9.864 1.00 1.75 O ATOM 369 ND2 ASN A 24 -9.770 -11.332 -8.704 1.00 2.31 N ATOM 0 H ASN A 24 -7.706 -8.124 -7.582 1.00 0.27 H new ATOM 0 HA ASN A 24 -9.613 -7.236 -8.493 1.00 0.11 H new ATOM 0 HB2 ASN A 24 -11.148 -9.629 -7.409 1.00 0.17 H new ATOM 0 HB3 ASN A 24 -11.447 -8.734 -8.885 1.00 0.17 H new ATOM 0 HD21 ASN A 24 -9.165 -11.983 -9.205 1.00 2.31 H new ATOM 0 HD22 ASN A 24 -10.397 -11.675 -7.976 1.00 2.31 H new ATOM 376 N LEU A 25 -10.428 -5.921 -6.507 1.00 0.23 N ATOM 377 CA LEU A 25 -11.161 -5.127 -5.474 1.00 0.25 C ATOM 378 C LEU A 25 -11.666 -3.813 -6.078 1.00 0.12 C ATOM 379 O LEU A 25 -10.902 -3.047 -6.631 1.00 0.29 O ATOM 380 CB LEU A 25 -10.213 -4.821 -4.314 1.00 0.63 C ATOM 381 CG LEU A 25 -10.298 -5.947 -3.280 1.00 0.72 C ATOM 382 CD1 LEU A 25 -8.975 -6.028 -2.515 1.00 1.05 C ATOM 383 CD2 LEU A 25 -11.430 -5.643 -2.295 1.00 1.10 C ATOM 0 H LEU A 25 -9.791 -5.386 -7.097 1.00 0.23 H new ATOM 0 HA LEU A 25 -12.015 -5.703 -5.117 1.00 0.25 H new ATOM 0 HB2 LEU A 25 -9.191 -4.725 -4.680 1.00 0.63 H new ATOM 0 HB3 LEU A 25 -10.478 -3.869 -3.854 1.00 0.63 H new ATOM 0 HG LEU A 25 -10.492 -6.894 -3.783 1.00 0.72 H new ATOM 0 HD11 LEU A 25 -9.030 -6.828 -1.777 1.00 1.05 H new ATOM 0 HD12 LEU A 25 -8.163 -6.233 -3.213 1.00 1.05 H new ATOM 0 HD13 LEU A 25 -8.788 -5.081 -2.009 1.00 1.05 H new ATOM 0 HD21 LEU A 25 -11.494 -6.442 -1.557 1.00 1.10 H new ATOM 0 HD22 LEU A 25 -11.229 -4.698 -1.790 1.00 1.10 H new ATOM 0 HD23 LEU A 25 -12.374 -5.572 -2.836 1.00 1.10 H new ATOM 395 N ASP A 26 -12.945 -3.582 -5.958 1.00 0.19 N ATOM 396 CA ASP A 26 -13.518 -2.325 -6.521 1.00 0.42 C ATOM 397 C ASP A 26 -13.358 -1.176 -5.520 1.00 0.48 C ATOM 398 O ASP A 26 -14.233 -0.924 -4.715 1.00 0.72 O ATOM 399 CB ASP A 26 -15.002 -2.541 -6.815 1.00 0.59 C ATOM 400 CG ASP A 26 -15.167 -3.010 -8.261 1.00 0.92 C ATOM 401 OD1 ASP A 26 -14.960 -4.194 -8.472 1.00 1.75 O ATOM 402 OD2 ASP A 26 -15.491 -2.159 -9.073 1.00 1.52 O ATOM 0 H ASP A 26 -13.613 -4.202 -5.499 1.00 0.19 H new ATOM 0 HA ASP A 26 -12.989 -2.069 -7.439 1.00 0.42 H new ATOM 0 HB2 ASP A 26 -15.416 -3.282 -6.131 1.00 0.59 H new ATOM 0 HB3 ASP A 26 -15.555 -1.615 -6.655 1.00 0.59 H new ATOM 407 N ALA A 27 -12.242 -0.503 -5.592 1.00 0.39 N ATOM 408 CA ALA A 27 -12.010 0.633 -4.651 1.00 0.41 C ATOM 409 C ALA A 27 -13.231 1.559 -4.632 1.00 0.44 C ATOM 410 O ALA A 27 -13.410 2.336 -3.715 1.00 0.49 O ATOM 411 CB ALA A 27 -10.783 1.420 -5.111 1.00 0.38 C ATOM 0 H ALA A 27 -11.488 -0.686 -6.253 1.00 0.39 H new ATOM 0 HA ALA A 27 -11.847 0.241 -3.647 1.00 0.41 H new ATOM 0 HB1 ALA A 27 -10.607 2.252 -4.429 1.00 0.38 H new ATOM 0 HB2 ALA A 27 -9.912 0.765 -5.117 1.00 0.38 H new ATOM 0 HB3 ALA A 27 -10.954 1.806 -6.116 1.00 0.38 H new ATOM 417 N SER A 28 -14.045 1.454 -5.646 1.00 0.45 N ATOM 418 CA SER A 28 -15.259 2.321 -5.703 1.00 0.50 C ATOM 419 C SER A 28 -15.983 2.302 -4.354 1.00 0.37 C ATOM 420 O SER A 28 -16.631 3.259 -3.981 1.00 0.40 O ATOM 421 CB SER A 28 -16.196 1.799 -6.791 1.00 0.65 C ATOM 422 OG SER A 28 -16.884 0.723 -6.169 1.00 2.10 O ATOM 0 H SER A 28 -13.926 0.813 -6.431 1.00 0.45 H new ATOM 0 HA SER A 28 -14.960 3.344 -5.930 1.00 0.50 H new ATOM 0 HB2 SER A 28 -16.887 2.572 -7.127 1.00 0.65 H new ATOM 0 HB3 SER A 28 -15.641 1.464 -7.668 1.00 0.65 H new ATOM 0 HG SER A 28 -17.515 0.327 -6.805 1.00 2.10 H new ATOM 428 N ALA A 29 -15.856 1.210 -3.651 1.00 0.29 N ATOM 429 CA ALA A 29 -16.530 1.110 -2.324 1.00 0.29 C ATOM 430 C ALA A 29 -15.580 1.571 -1.213 1.00 0.19 C ATOM 431 O ALA A 29 -16.011 1.962 -0.146 1.00 0.24 O ATOM 432 CB ALA A 29 -16.935 -0.341 -2.076 1.00 0.48 C ATOM 0 H ALA A 29 -15.320 0.389 -3.934 1.00 0.29 H new ATOM 0 HA ALA A 29 -17.414 1.748 -2.321 1.00 0.29 H new ATOM 0 HB1 ALA A 29 -17.428 -0.421 -1.107 1.00 0.48 H new ATOM 0 HB2 ALA A 29 -17.619 -0.667 -2.859 1.00 0.48 H new ATOM 0 HB3 ALA A 29 -16.047 -0.973 -2.084 1.00 0.48 H new ATOM 438 N ILE A 30 -14.306 1.517 -1.488 1.00 0.15 N ATOM 439 CA ILE A 30 -13.315 1.949 -0.459 1.00 0.18 C ATOM 440 C ILE A 30 -13.016 3.444 -0.611 1.00 0.36 C ATOM 441 O ILE A 30 -12.554 3.886 -1.644 1.00 0.63 O ATOM 442 CB ILE A 30 -12.016 1.148 -0.643 1.00 0.18 C ATOM 443 CG1 ILE A 30 -12.324 -0.366 -0.606 1.00 0.26 C ATOM 444 CG2 ILE A 30 -11.025 1.515 0.474 1.00 0.28 C ATOM 445 CD1 ILE A 30 -13.098 -0.726 0.674 1.00 0.39 C ATOM 0 H ILE A 30 -13.910 1.196 -2.371 1.00 0.15 H new ATOM 0 HA ILE A 30 -13.726 1.768 0.534 1.00 0.18 H new ATOM 0 HB ILE A 30 -11.572 1.392 -1.608 1.00 0.18 H new ATOM 0 HG12 ILE A 30 -12.908 -0.646 -1.483 1.00 0.26 H new ATOM 0 HG13 ILE A 30 -11.394 -0.934 -0.648 1.00 0.26 H new ATOM 0 HG21 ILE A 30 -10.104 0.947 0.344 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -10.804 2.581 0.428 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -11.464 1.277 1.443 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -13.307 -1.796 0.684 1.00 0.39 H new ATOM 0 HD12 ILE A 30 -12.499 -0.465 1.547 1.00 0.39 H new ATOM 0 HD13 ILE A 30 -14.037 -0.173 0.699 1.00 0.39 H new ATOM 457 N LYS A 31 -13.289 4.189 0.425 1.00 0.44 N ATOM 458 CA LYS A 31 -13.030 5.657 0.363 1.00 0.56 C ATOM 459 C LYS A 31 -11.587 5.956 0.786 1.00 0.27 C ATOM 460 O LYS A 31 -11.047 5.309 1.660 1.00 0.10 O ATOM 461 CB LYS A 31 -13.995 6.383 1.305 1.00 0.90 C ATOM 462 CG LYS A 31 -14.671 5.359 2.229 1.00 0.47 C ATOM 463 CD LYS A 31 -15.550 6.091 3.254 1.00 0.39 C ATOM 464 CE LYS A 31 -16.949 6.287 2.665 1.00 1.09 C ATOM 465 NZ LYS A 31 -17.605 7.481 3.266 1.00 1.60 N ATOM 0 H LYS A 31 -13.677 3.849 1.305 1.00 0.44 H new ATOM 0 HA LYS A 31 -13.181 6.002 -0.660 1.00 0.56 H new ATOM 0 HB2 LYS A 31 -13.456 7.123 1.896 1.00 0.90 H new ATOM 0 HB3 LYS A 31 -14.747 6.922 0.729 1.00 0.90 H new ATOM 0 HG2 LYS A 31 -15.277 4.669 1.642 1.00 0.47 H new ATOM 0 HG3 LYS A 31 -13.916 4.763 2.742 1.00 0.47 H new ATOM 0 HD2 LYS A 31 -15.608 5.516 4.178 1.00 0.39 H new ATOM 0 HD3 LYS A 31 -15.110 7.056 3.506 1.00 0.39 H new ATOM 0 HE2 LYS A 31 -16.881 6.408 1.584 1.00 1.09 H new ATOM 0 HE3 LYS A 31 -17.555 5.400 2.849 1.00 1.09 H new ATOM 0 HZ1 LYS A 31 -18.553 7.600 2.855 1.00 1.60 H new ATOM 0 HZ2 LYS A 31 -17.687 7.351 4.295 1.00 1.60 H new ATOM 0 HZ3 LYS A 31 -17.034 8.327 3.068 1.00 1.60 H new ATOM 479 N GLY A 32 -10.997 6.935 0.155 1.00 0.40 N ATOM 480 CA GLY A 32 -9.592 7.290 0.508 1.00 0.33 C ATOM 481 C GLY A 32 -9.570 8.433 1.524 1.00 0.41 C ATOM 482 O GLY A 32 -9.831 9.570 1.185 1.00 0.59 O ATOM 0 H GLY A 32 -11.421 7.499 -0.582 1.00 0.40 H new ATOM 0 HA2 GLY A 32 -9.083 6.419 0.920 1.00 0.33 H new ATOM 0 HA3 GLY A 32 -9.048 7.583 -0.390 1.00 0.33 H new ATOM 486 N THR A 33 -9.258 8.102 2.751 1.00 0.61 N ATOM 487 CA THR A 33 -9.209 9.154 3.812 1.00 0.89 C ATOM 488 C THR A 33 -7.752 9.490 4.156 1.00 1.29 C ATOM 489 O THR A 33 -7.408 9.658 5.307 1.00 2.14 O ATOM 490 CB THR A 33 -9.920 8.634 5.063 1.00 1.03 C ATOM 491 OG1 THR A 33 -9.447 7.301 5.222 1.00 1.23 O ATOM 492 CG2 THR A 33 -11.425 8.504 4.839 1.00 0.81 C ATOM 0 H THR A 33 -9.037 7.156 3.063 1.00 0.61 H new ATOM 0 HA THR A 33 -9.703 10.055 3.449 1.00 0.89 H new ATOM 0 HB THR A 33 -9.735 9.305 5.902 1.00 1.03 H new ATOM 0 HG1 THR A 33 -9.862 6.899 6.013 1.00 1.23 H new ATOM 0 HG21 THR A 33 -11.897 8.132 5.748 1.00 0.81 H new ATOM 0 HG22 THR A 33 -11.841 9.479 4.587 1.00 0.81 H new ATOM 0 HG23 THR A 33 -11.612 7.807 4.022 1.00 0.81 H new ATOM 500 N GLY A 34 -6.930 9.579 3.145 1.00 0.69 N ATOM 501 CA GLY A 34 -5.496 9.901 3.395 1.00 1.02 C ATOM 502 C GLY A 34 -5.366 11.247 4.114 1.00 1.70 C ATOM 503 O GLY A 34 -6.351 11.845 4.501 1.00 1.94 O ATOM 0 H GLY A 34 -7.186 9.444 2.167 1.00 0.69 H new ATOM 0 HA2 GLY A 34 -5.040 9.115 3.997 1.00 1.02 H new ATOM 0 HA3 GLY A 34 -4.954 9.933 2.450 1.00 1.02 H new ATOM 507 N VAL A 35 -4.150 11.694 4.278 1.00 2.00 N ATOM 508 CA VAL A 35 -3.934 13.000 4.969 1.00 2.67 C ATOM 509 C VAL A 35 -4.849 14.073 4.371 1.00 3.05 C ATOM 510 O VAL A 35 -5.161 15.054 5.019 1.00 4.16 O ATOM 511 CB VAL A 35 -2.476 13.421 4.794 1.00 2.57 C ATOM 512 CG1 VAL A 35 -2.264 14.789 5.445 1.00 3.16 C ATOM 513 CG2 VAL A 35 -1.571 12.394 5.477 1.00 2.43 C ATOM 0 H VAL A 35 -3.303 11.217 3.967 1.00 2.00 H new ATOM 0 HA VAL A 35 -4.166 12.889 6.028 1.00 2.67 H new ATOM 0 HB VAL A 35 -2.235 13.478 3.733 1.00 2.57 H new ATOM 0 HG11 VAL A 35 -1.225 15.093 5.322 1.00 3.16 H new ATOM 0 HG12 VAL A 35 -2.915 15.523 4.970 1.00 3.16 H new ATOM 0 HG13 VAL A 35 -2.501 14.727 6.507 1.00 3.16 H new ATOM 0 HG21 VAL A 35 -0.529 12.689 5.355 1.00 2.43 H new ATOM 0 HG22 VAL A 35 -1.813 12.345 6.539 1.00 2.43 H new ATOM 0 HG23 VAL A 35 -1.726 11.415 5.024 1.00 2.43 H new ATOM 523 N GLY A 36 -5.255 13.860 3.146 1.00 2.36 N ATOM 524 CA GLY A 36 -6.152 14.851 2.478 1.00 2.66 C ATOM 525 C GLY A 36 -7.322 14.136 1.797 1.00 2.59 C ATOM 526 O GLY A 36 -8.392 14.692 1.651 1.00 3.34 O ATOM 0 H GLY A 36 -5.006 13.048 2.582 1.00 2.36 H new ATOM 0 HA2 GLY A 36 -6.530 15.562 3.212 1.00 2.66 H new ATOM 0 HA3 GLY A 36 -5.588 15.423 1.741 1.00 2.66 H new ATOM 530 N GLY A 37 -7.093 12.916 1.394 1.00 1.82 N ATOM 531 CA GLY A 37 -8.182 12.152 0.722 1.00 1.67 C ATOM 532 C GLY A 37 -7.592 11.103 -0.223 1.00 1.48 C ATOM 533 O GLY A 37 -8.279 10.202 -0.661 1.00 1.88 O ATOM 0 H GLY A 37 -6.208 12.419 1.499 1.00 1.82 H new ATOM 0 HA2 GLY A 37 -8.809 11.666 1.470 1.00 1.67 H new ATOM 0 HA3 GLY A 37 -8.823 12.834 0.164 1.00 1.67 H new ATOM 537 N ARG A 38 -6.328 11.244 -0.518 1.00 1.05 N ATOM 538 CA ARG A 38 -5.675 10.265 -1.437 1.00 0.85 C ATOM 539 C ARG A 38 -6.037 8.831 -1.033 1.00 0.60 C ATOM 540 O ARG A 38 -6.384 8.573 0.103 1.00 0.59 O ATOM 541 CB ARG A 38 -4.160 10.447 -1.363 1.00 0.83 C ATOM 542 CG ARG A 38 -3.828 11.936 -1.482 1.00 1.77 C ATOM 543 CD ARG A 38 -2.354 12.092 -1.861 1.00 1.56 C ATOM 544 NE ARG A 38 -2.039 13.541 -2.001 1.00 2.74 N ATOM 545 CZ ARG A 38 -0.957 13.903 -2.635 1.00 2.97 C ATOM 546 NH1 ARG A 38 -0.987 13.987 -3.937 1.00 2.93 N ATOM 547 NH2 ARG A 38 0.119 14.168 -1.946 1.00 3.71 N ATOM 0 H ARG A 38 -5.723 11.987 -0.167 1.00 1.05 H new ATOM 0 HA ARG A 38 -6.024 10.441 -2.454 1.00 0.85 H new ATOM 0 HB2 ARG A 38 -3.779 10.051 -0.422 1.00 0.83 H new ATOM 0 HB3 ARG A 38 -3.675 9.888 -2.163 1.00 0.83 H new ATOM 0 HG2 ARG A 38 -4.461 12.403 -2.236 1.00 1.77 H new ATOM 0 HG3 ARG A 38 -4.029 12.443 -0.538 1.00 1.77 H new ATOM 0 HD2 ARG A 38 -1.720 11.641 -1.098 1.00 1.56 H new ATOM 0 HD3 ARG A 38 -2.149 11.570 -2.796 1.00 1.56 H new ATOM 0 HE ARG A 38 -2.663 14.244 -1.605 1.00 2.74 H new ATOM 0 HH11 ARG A 38 -1.846 13.771 -4.442 1.00 2.93 H new ATOM 0 HH12 ARG A 38 -0.151 14.268 -4.449 1.00 2.93 H new ATOM 0 HH21 ARG A 38 0.105 14.091 -0.929 1.00 3.71 H new ATOM 0 HH22 ARG A 38 0.974 14.452 -2.424 1.00 3.71 H new ATOM 561 N LEU A 39 -5.945 7.931 -1.977 1.00 0.58 N ATOM 562 CA LEU A 39 -6.279 6.505 -1.676 1.00 0.40 C ATOM 563 C LEU A 39 -4.993 5.691 -1.489 1.00 0.24 C ATOM 564 O LEU A 39 -4.333 5.341 -2.448 1.00 0.59 O ATOM 565 CB LEU A 39 -7.088 5.927 -2.845 1.00 0.74 C ATOM 566 CG LEU A 39 -7.535 4.492 -2.516 1.00 0.81 C ATOM 567 CD1 LEU A 39 -8.483 4.505 -1.311 1.00 0.75 C ATOM 568 CD2 LEU A 39 -8.274 3.911 -3.722 1.00 1.33 C ATOM 0 H LEU A 39 -5.655 8.118 -2.937 1.00 0.58 H new ATOM 0 HA LEU A 39 -6.863 6.454 -0.757 1.00 0.40 H new ATOM 0 HB2 LEU A 39 -7.959 6.553 -3.040 1.00 0.74 H new ATOM 0 HB3 LEU A 39 -6.484 5.930 -3.753 1.00 0.74 H new ATOM 0 HG LEU A 39 -6.660 3.886 -2.282 1.00 0.81 H new ATOM 0 HD11 LEU A 39 -8.796 3.486 -1.083 1.00 0.75 H new ATOM 0 HD12 LEU A 39 -7.969 4.928 -0.448 1.00 0.75 H new ATOM 0 HD13 LEU A 39 -9.359 5.110 -1.544 1.00 0.75 H new ATOM 0 HD21 LEU A 39 -8.594 2.894 -3.497 1.00 1.33 H new ATOM 0 HD22 LEU A 39 -9.146 4.525 -3.945 1.00 1.33 H new ATOM 0 HD23 LEU A 39 -7.609 3.899 -4.585 1.00 1.33 H new ATOM 580 N THR A 40 -4.667 5.408 -0.256 1.00 0.31 N ATOM 581 CA THR A 40 -3.428 4.617 0.018 1.00 0.46 C ATOM 582 C THR A 40 -3.784 3.149 0.277 1.00 0.42 C ATOM 583 O THR A 40 -4.805 2.666 -0.172 1.00 0.48 O ATOM 584 CB THR A 40 -2.727 5.198 1.247 1.00 0.78 C ATOM 585 OG1 THR A 40 -3.306 4.513 2.354 1.00 1.08 O ATOM 586 CG2 THR A 40 -3.082 6.668 1.452 1.00 0.50 C ATOM 0 H THR A 40 -5.199 5.687 0.568 1.00 0.31 H new ATOM 0 HA THR A 40 -2.767 4.671 -0.847 1.00 0.46 H new ATOM 0 HB THR A 40 -1.647 5.097 1.141 1.00 0.78 H new ATOM 0 HG1 THR A 40 -4.260 4.731 2.411 1.00 1.08 H new ATOM 0 HG21 THR A 40 -2.566 7.047 2.334 1.00 0.50 H new ATOM 0 HG22 THR A 40 -2.775 7.242 0.577 1.00 0.50 H new ATOM 0 HG23 THR A 40 -4.159 6.766 1.591 1.00 0.50 H new ATOM 594 N ARG A 41 -2.934 2.469 0.998 1.00 0.45 N ATOM 595 CA ARG A 41 -3.210 1.032 1.296 1.00 0.58 C ATOM 596 C ARG A 41 -3.896 0.897 2.660 1.00 0.53 C ATOM 597 O ARG A 41 -4.677 -0.007 2.878 1.00 0.79 O ATOM 598 CB ARG A 41 -1.892 0.260 1.310 1.00 0.80 C ATOM 599 CG ARG A 41 -2.175 -1.207 1.645 1.00 0.91 C ATOM 600 CD ARG A 41 -1.761 -1.482 3.092 1.00 1.87 C ATOM 601 NE ARG A 41 -0.275 -1.546 3.169 1.00 1.04 N ATOM 602 CZ ARG A 41 0.290 -2.461 3.908 1.00 1.28 C ATOM 603 NH1 ARG A 41 -0.019 -2.529 5.175 1.00 2.52 N ATOM 604 NH2 ARG A 41 1.144 -3.280 3.356 1.00 0.86 N ATOM 0 H ARG A 41 -2.069 2.840 1.391 1.00 0.45 H new ATOM 0 HA ARG A 41 -3.869 0.627 0.528 1.00 0.58 H new ATOM 0 HB2 ARG A 41 -1.401 0.336 0.340 1.00 0.80 H new ATOM 0 HB3 ARG A 41 -1.212 0.690 2.046 1.00 0.80 H new ATOM 0 HG2 ARG A 41 -3.234 -1.425 1.510 1.00 0.91 H new ATOM 0 HG3 ARG A 41 -1.626 -1.860 0.967 1.00 0.91 H new ATOM 0 HD2 ARG A 41 -2.138 -0.697 3.747 1.00 1.87 H new ATOM 0 HD3 ARG A 41 -2.196 -2.420 3.436 1.00 1.87 H new ATOM 0 HE ARG A 41 0.296 -0.880 2.648 1.00 1.04 H new ATOM 0 HH11 ARG A 41 -0.692 -1.873 5.572 1.00 2.52 H new ATOM 0 HH12 ARG A 41 0.413 -3.238 5.768 1.00 2.52 H new ATOM 0 HH21 ARG A 41 1.360 -3.198 2.362 1.00 0.86 H new ATOM 0 HH22 ARG A 41 1.595 -4.001 3.918 1.00 0.86 H new ATOM 618 N GLU A 42 -3.586 1.801 3.549 1.00 0.30 N ATOM 619 CA GLU A 42 -4.211 1.741 4.903 1.00 0.24 C ATOM 620 C GLU A 42 -5.736 1.672 4.778 1.00 0.25 C ATOM 621 O GLU A 42 -6.400 1.045 5.579 1.00 0.71 O ATOM 622 CB GLU A 42 -3.821 2.992 5.689 1.00 0.41 C ATOM 623 CG GLU A 42 -2.934 2.588 6.869 1.00 0.25 C ATOM 624 CD GLU A 42 -3.762 1.780 7.871 1.00 1.85 C ATOM 625 OE1 GLU A 42 -4.938 2.090 7.975 1.00 2.88 O ATOM 626 OE2 GLU A 42 -3.172 0.901 8.475 1.00 2.54 O ATOM 0 H GLU A 42 -2.934 2.571 3.400 1.00 0.30 H new ATOM 0 HA GLU A 42 -3.859 0.850 5.422 1.00 0.24 H new ATOM 0 HB2 GLU A 42 -3.291 3.692 5.043 1.00 0.41 H new ATOM 0 HB3 GLU A 42 -4.714 3.504 6.048 1.00 0.41 H new ATOM 0 HG2 GLU A 42 -2.089 1.996 6.518 1.00 0.25 H new ATOM 0 HG3 GLU A 42 -2.524 3.475 7.351 1.00 0.25 H new ATOM 633 N ASP A 43 -6.259 2.322 3.773 1.00 0.48 N ATOM 634 CA ASP A 43 -7.739 2.308 3.580 1.00 0.44 C ATOM 635 C ASP A 43 -8.201 0.923 3.117 1.00 0.37 C ATOM 636 O ASP A 43 -9.128 0.358 3.666 1.00 0.36 O ATOM 637 CB ASP A 43 -8.115 3.350 2.529 1.00 0.42 C ATOM 638 CG ASP A 43 -7.643 4.729 2.991 1.00 0.55 C ATOM 639 OD1 ASP A 43 -6.446 4.948 2.905 1.00 1.20 O ATOM 640 OD2 ASP A 43 -8.505 5.485 3.406 1.00 0.96 O ATOM 0 H ASP A 43 -5.732 2.857 3.083 1.00 0.48 H new ATOM 0 HA ASP A 43 -8.227 2.542 4.526 1.00 0.44 H new ATOM 0 HB2 ASP A 43 -7.658 3.099 1.572 1.00 0.42 H new ATOM 0 HB3 ASP A 43 -9.194 3.355 2.376 1.00 0.42 H new ATOM 645 N VAL A 44 -7.546 0.405 2.114 1.00 0.41 N ATOM 646 CA VAL A 44 -7.934 -0.942 1.601 1.00 0.35 C ATOM 647 C VAL A 44 -7.374 -2.036 2.516 1.00 0.35 C ATOM 648 O VAL A 44 -7.729 -3.192 2.396 1.00 0.33 O ATOM 649 CB VAL A 44 -7.374 -1.120 0.192 1.00 0.45 C ATOM 650 CG1 VAL A 44 -8.156 -2.223 -0.525 1.00 0.73 C ATOM 651 CG2 VAL A 44 -7.530 0.190 -0.581 1.00 0.48 C ATOM 0 H VAL A 44 -6.766 0.850 1.631 1.00 0.41 H new ATOM 0 HA VAL A 44 -9.021 -1.021 1.581 1.00 0.35 H new ATOM 0 HB VAL A 44 -6.320 -1.392 0.247 1.00 0.45 H new ATOM 0 HG11 VAL A 44 -7.760 -2.354 -1.532 1.00 0.73 H new ATOM 0 HG12 VAL A 44 -8.058 -3.157 0.028 1.00 0.73 H new ATOM 0 HG13 VAL A 44 -9.208 -1.944 -0.582 1.00 0.73 H new ATOM 0 HG21 VAL A 44 -7.131 0.068 -1.588 1.00 0.48 H new ATOM 0 HG22 VAL A 44 -8.586 0.455 -0.638 1.00 0.48 H new ATOM 0 HG23 VAL A 44 -6.984 0.982 -0.068 1.00 0.48 H new ATOM 661 N GLU A 45 -6.511 -1.646 3.413 1.00 0.56 N ATOM 662 CA GLU A 45 -5.918 -2.650 4.345 1.00 0.62 C ATOM 663 C GLU A 45 -7.018 -3.292 5.195 1.00 0.37 C ATOM 664 O GLU A 45 -7.238 -4.485 5.134 1.00 0.38 O ATOM 665 CB GLU A 45 -4.911 -1.950 5.256 1.00 0.85 C ATOM 666 CG GLU A 45 -4.429 -2.937 6.323 1.00 0.98 C ATOM 667 CD GLU A 45 -3.186 -2.369 7.010 1.00 1.44 C ATOM 668 OE1 GLU A 45 -3.077 -1.155 7.012 1.00 2.61 O ATOM 669 OE2 GLU A 45 -2.416 -3.183 7.492 1.00 1.35 O ATOM 0 H GLU A 45 -6.192 -0.686 3.542 1.00 0.56 H new ATOM 0 HA GLU A 45 -5.419 -3.429 3.768 1.00 0.62 H new ATOM 0 HB2 GLU A 45 -4.066 -1.585 4.672 1.00 0.85 H new ATOM 0 HB3 GLU A 45 -5.371 -1.082 5.728 1.00 0.85 H new ATOM 0 HG2 GLU A 45 -5.216 -3.111 7.056 1.00 0.98 H new ATOM 0 HG3 GLU A 45 -4.199 -3.900 5.867 1.00 0.98 H new ATOM 676 N LYS A 46 -7.688 -2.484 5.973 1.00 0.39 N ATOM 677 CA LYS A 46 -8.777 -3.030 6.834 1.00 0.31 C ATOM 678 C LYS A 46 -9.723 -3.904 6.002 1.00 0.50 C ATOM 679 O LYS A 46 -10.534 -4.632 6.539 1.00 1.02 O ATOM 680 CB LYS A 46 -9.558 -1.869 7.447 1.00 0.39 C ATOM 681 CG LYS A 46 -8.574 -0.852 8.026 1.00 0.90 C ATOM 682 CD LYS A 46 -9.325 0.100 8.959 1.00 0.83 C ATOM 683 CE LYS A 46 -8.417 1.283 9.305 1.00 2.15 C ATOM 684 NZ LYS A 46 -7.978 1.984 8.066 1.00 3.46 N ATOM 0 H LYS A 46 -7.531 -1.479 6.050 1.00 0.39 H new ATOM 0 HA LYS A 46 -8.339 -3.641 7.624 1.00 0.31 H new ATOM 0 HB2 LYS A 46 -10.185 -1.397 6.690 1.00 0.39 H new ATOM 0 HB3 LYS A 46 -10.223 -2.235 8.229 1.00 0.39 H new ATOM 0 HG2 LYS A 46 -7.781 -1.365 8.571 1.00 0.90 H new ATOM 0 HG3 LYS A 46 -8.097 -0.291 7.222 1.00 0.90 H new ATOM 0 HD2 LYS A 46 -10.238 0.454 8.480 1.00 0.83 H new ATOM 0 HD3 LYS A 46 -9.624 -0.422 9.868 1.00 0.83 H new ATOM 0 HE2 LYS A 46 -8.948 1.979 9.955 1.00 2.15 H new ATOM 0 HE3 LYS A 46 -7.546 0.931 9.859 1.00 2.15 H new ATOM 0 HZ1 LYS A 46 -8.084 3.011 8.192 1.00 3.46 H new ATOM 0 HZ2 LYS A 46 -6.981 1.759 7.875 1.00 3.46 H new ATOM 0 HZ3 LYS A 46 -8.563 1.672 7.265 1.00 3.46 H new ATOM 698 N HIS A 47 -9.598 -3.811 4.706 1.00 0.30 N ATOM 699 CA HIS A 47 -10.478 -4.630 3.822 1.00 0.54 C ATOM 700 C HIS A 47 -9.768 -5.931 3.431 1.00 0.91 C ATOM 701 O HIS A 47 -10.400 -6.944 3.205 1.00 1.17 O ATOM 702 CB HIS A 47 -10.807 -3.829 2.563 1.00 0.36 C ATOM 703 CG HIS A 47 -12.181 -4.251 2.038 1.00 0.44 C ATOM 704 ND1 HIS A 47 -13.275 -3.784 2.435 1.00 0.43 N ATOM 705 CD2 HIS A 47 -12.510 -5.181 1.071 1.00 0.60 C ATOM 706 CE1 HIS A 47 -14.253 -4.317 1.823 1.00 0.57 C ATOM 707 NE2 HIS A 47 -13.859 -5.223 0.932 1.00 0.69 N ATOM 0 H HIS A 47 -8.931 -3.209 4.223 1.00 0.30 H new ATOM 0 HA HIS A 47 -11.396 -4.876 4.355 1.00 0.54 H new ATOM 0 HB2 HIS A 47 -10.802 -2.762 2.786 1.00 0.36 H new ATOM 0 HB3 HIS A 47 -10.046 -3.999 1.801 1.00 0.36 H new ATOM 0 HD2 HIS A 47 -11.805 -5.780 0.514 1.00 0.60 H new ATOM 0 HE1 HIS A 47 -15.287 -4.063 2.006 1.00 0.57 H new ATOM 0 HE2 HIS A 47 -14.424 -5.799 0.307 1.00 0.69 H new ATOM 715 N LEU A 48 -8.465 -5.873 3.358 1.00 1.04 N ATOM 716 CA LEU A 48 -7.695 -7.095 2.985 1.00 1.46 C ATOM 717 C LEU A 48 -7.291 -7.868 4.245 1.00 2.12 C ATOM 718 O LEU A 48 -6.800 -8.976 4.168 1.00 2.67 O ATOM 719 CB LEU A 48 -6.439 -6.681 2.219 1.00 1.66 C ATOM 720 CG LEU A 48 -6.773 -6.559 0.730 1.00 1.17 C ATOM 721 CD1 LEU A 48 -5.840 -5.530 0.089 1.00 1.70 C ATOM 722 CD2 LEU A 48 -6.566 -7.915 0.054 1.00 1.23 C ATOM 0 H LEU A 48 -7.905 -5.040 3.539 1.00 1.04 H new ATOM 0 HA LEU A 48 -8.318 -7.736 2.360 1.00 1.46 H new ATOM 0 HB2 LEU A 48 -6.064 -5.731 2.599 1.00 1.66 H new ATOM 0 HB3 LEU A 48 -5.649 -7.417 2.367 1.00 1.66 H new ATOM 0 HG LEU A 48 -7.809 -6.243 0.610 1.00 1.17 H new ATOM 0 HD11 LEU A 48 -6.073 -5.439 -0.972 1.00 1.70 H new ATOM 0 HD12 LEU A 48 -5.975 -4.564 0.575 1.00 1.70 H new ATOM 0 HD13 LEU A 48 -4.806 -5.853 0.207 1.00 1.70 H new ATOM 0 HD21 LEU A 48 -6.803 -7.833 -1.007 1.00 1.23 H new ATOM 0 HD22 LEU A 48 -5.528 -8.225 0.171 1.00 1.23 H new ATOM 0 HD23 LEU A 48 -7.220 -8.655 0.515 1.00 1.23 H new