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 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.96 K(o=-0.96,f=-3.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.104 USER MOD Single : A 31 LYS NZ :NH3+ -145:sc= -0.337 (180deg=-2.19) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0069 USER MOD Single : A 40 THR OG1 : rot -160:sc= -0.412 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -2.9 K(o=-2.9,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 6.315 0.411 -2.402 1.00 2.02 N ATOM 181 CA SER A 13 6.692 -0.513 -3.510 1.00 1.97 C ATOM 182 C SER A 13 5.707 -0.354 -4.701 1.00 1.32 C ATOM 183 O SER A 13 4.564 0.011 -4.506 1.00 1.06 O ATOM 184 CB SER A 13 6.636 -1.952 -2.997 1.00 2.40 C ATOM 185 OG SER A 13 5.402 -2.450 -3.493 1.00 1.96 O ATOM 0 HA SER A 13 7.699 -0.274 -3.850 1.00 1.97 H new ATOM 0 HB2 SER A 13 7.478 -2.539 -3.363 1.00 2.40 H new ATOM 0 HB3 SER A 13 6.672 -1.989 -1.908 1.00 2.40 H new ATOM 0 HG SER A 13 5.286 -3.380 -3.207 1.00 1.96 H new ATOM 191 N PRO A 14 6.173 -0.633 -5.921 1.00 1.28 N ATOM 192 CA PRO A 14 5.312 -0.526 -7.112 1.00 0.92 C ATOM 193 C PRO A 14 4.141 -1.514 -7.027 1.00 0.59 C ATOM 194 O PRO A 14 3.015 -1.178 -7.336 1.00 0.53 O ATOM 195 CB PRO A 14 6.213 -0.890 -8.297 1.00 1.46 C ATOM 196 CG PRO A 14 7.584 -1.348 -7.716 1.00 1.93 C ATOM 197 CD PRO A 14 7.560 -1.057 -6.205 1.00 1.85 C ATOM 0 HA PRO A 14 4.884 0.472 -7.207 1.00 0.92 H new ATOM 0 HB2 PRO A 14 5.763 -1.685 -8.891 1.00 1.46 H new ATOM 0 HB3 PRO A 14 6.343 -0.033 -8.958 1.00 1.46 H new ATOM 0 HG2 PRO A 14 7.744 -2.410 -7.900 1.00 1.93 H new ATOM 0 HG3 PRO A 14 8.403 -0.814 -8.197 1.00 1.93 H new ATOM 0 HD2 PRO A 14 7.829 -1.942 -5.628 1.00 1.85 H new ATOM 0 HD3 PRO A 14 8.274 -0.276 -5.942 1.00 1.85 H new ATOM 205 N ALA A 15 4.438 -2.716 -6.611 1.00 1.08 N ATOM 206 CA ALA A 15 3.365 -3.747 -6.507 1.00 0.84 C ATOM 207 C ALA A 15 2.148 -3.186 -5.765 1.00 0.66 C ATOM 208 O ALA A 15 1.028 -3.577 -6.022 1.00 0.52 O ATOM 209 CB ALA A 15 3.908 -4.958 -5.750 1.00 1.05 C ATOM 0 H ALA A 15 5.371 -3.027 -6.340 1.00 1.08 H new ATOM 0 HA ALA A 15 3.056 -4.039 -7.511 1.00 0.84 H new ATOM 0 HB1 ALA A 15 3.129 -5.716 -5.670 1.00 1.05 H new ATOM 0 HB2 ALA A 15 4.762 -5.370 -6.288 1.00 1.05 H new ATOM 0 HB3 ALA A 15 4.221 -4.653 -4.752 1.00 1.05 H new ATOM 215 N ILE A 16 2.393 -2.279 -4.862 1.00 0.94 N ATOM 216 CA ILE A 16 1.256 -1.688 -4.095 1.00 1.12 C ATOM 217 C ILE A 16 0.137 -1.268 -5.053 1.00 0.98 C ATOM 218 O ILE A 16 -1.029 -1.343 -4.721 1.00 1.13 O ATOM 219 CB ILE A 16 1.755 -0.466 -3.320 1.00 1.46 C ATOM 220 CG1 ILE A 16 0.736 -0.118 -2.225 1.00 1.83 C ATOM 221 CG2 ILE A 16 1.896 0.721 -4.278 1.00 1.32 C ATOM 222 CD1 ILE A 16 1.269 1.053 -1.397 1.00 2.29 C ATOM 0 H ILE A 16 3.318 -1.923 -4.622 1.00 0.94 H new ATOM 0 HA ILE A 16 0.864 -2.431 -3.400 1.00 1.12 H new ATOM 0 HB ILE A 16 2.723 -0.685 -2.869 1.00 1.46 H new ATOM 0 HG12 ILE A 16 -0.222 0.144 -2.673 1.00 1.83 H new ATOM 0 HG13 ILE A 16 0.562 -0.983 -1.585 1.00 1.83 H new ATOM 0 HG21 ILE A 16 2.251 1.592 -3.728 1.00 1.32 H new ATOM 0 HG22 ILE A 16 2.610 0.472 -5.063 1.00 1.32 H new ATOM 0 HG23 ILE A 16 0.928 0.945 -4.725 1.00 1.32 H new ATOM 0 HD11 ILE A 16 0.550 1.305 -0.618 1.00 2.29 H new ATOM 0 HD12 ILE A 16 2.217 0.773 -0.939 1.00 2.29 H new ATOM 0 HD13 ILE A 16 1.420 1.917 -2.044 1.00 2.29 H new ATOM 234 N ARG A 17 0.517 -0.833 -6.224 1.00 0.88 N ATOM 235 CA ARG A 17 -0.513 -0.405 -7.214 1.00 1.09 C ATOM 236 C ARG A 17 -1.122 -1.630 -7.904 1.00 0.96 C ATOM 237 O ARG A 17 -2.273 -1.619 -8.293 1.00 1.05 O ATOM 238 CB ARG A 17 0.143 0.501 -8.258 1.00 1.35 C ATOM 239 CG ARG A 17 0.054 1.961 -7.788 1.00 1.54 C ATOM 240 CD ARG A 17 -1.322 2.545 -8.147 1.00 2.69 C ATOM 241 NE ARG A 17 -1.833 3.320 -6.981 1.00 4.07 N ATOM 242 CZ ARG A 17 -1.906 4.621 -7.058 1.00 4.70 C ATOM 243 NH1 ARG A 17 -2.502 5.160 -8.085 1.00 4.84 N ATOM 244 NH2 ARG A 17 -1.382 5.339 -6.103 1.00 5.42 N ATOM 0 H ARG A 17 1.485 -0.756 -6.536 1.00 0.88 H new ATOM 0 HA ARG A 17 -1.306 0.138 -6.699 1.00 1.09 H new ATOM 0 HB2 ARG A 17 1.185 0.216 -8.401 1.00 1.35 H new ATOM 0 HB3 ARG A 17 -0.354 0.386 -9.221 1.00 1.35 H new ATOM 0 HG2 ARG A 17 0.212 2.015 -6.711 1.00 1.54 H new ATOM 0 HG3 ARG A 17 0.842 2.551 -8.256 1.00 1.54 H new ATOM 0 HD2 ARG A 17 -1.242 3.189 -9.023 1.00 2.69 H new ATOM 0 HD3 ARG A 17 -2.017 1.745 -8.402 1.00 2.69 H new ATOM 0 HE ARG A 17 -2.123 2.838 -6.130 1.00 4.07 H new ATOM 0 HH11 ARG A 17 -2.902 4.567 -8.812 1.00 4.84 H new ATOM 0 HH12 ARG A 17 -2.568 6.175 -8.161 1.00 4.84 H new ATOM 0 HH21 ARG A 17 -0.925 4.882 -5.314 1.00 5.42 H new ATOM 0 HH22 ARG A 17 -1.429 6.357 -6.146 1.00 5.42 H new ATOM 258 N ARG A 18 -0.334 -2.662 -8.041 1.00 0.81 N ATOM 259 CA ARG A 18 -0.852 -3.898 -8.698 1.00 0.82 C ATOM 260 C ARG A 18 -1.576 -4.770 -7.668 1.00 0.61 C ATOM 261 O ARG A 18 -2.298 -5.681 -8.018 1.00 0.81 O ATOM 262 CB ARG A 18 0.320 -4.679 -9.294 1.00 0.86 C ATOM 263 CG ARG A 18 0.853 -3.939 -10.533 1.00 1.02 C ATOM 264 CD ARG A 18 -0.181 -4.000 -11.669 1.00 2.21 C ATOM 265 NE ARG A 18 -0.824 -2.663 -11.810 1.00 3.94 N ATOM 266 CZ ARG A 18 -1.589 -2.428 -12.841 1.00 5.25 C ATOM 267 NH1 ARG A 18 -1.748 -3.363 -13.737 1.00 5.27 N ATOM 268 NH2 ARG A 18 -2.172 -1.264 -12.942 1.00 6.66 N ATOM 0 H ARG A 18 0.637 -2.704 -7.730 1.00 0.81 H new ATOM 0 HA ARG A 18 -1.551 -3.623 -9.487 1.00 0.82 H new ATOM 0 HB2 ARG A 18 1.112 -4.788 -8.553 1.00 0.86 H new ATOM 0 HB3 ARG A 18 -0.001 -5.684 -9.568 1.00 0.86 H new ATOM 0 HG2 ARG A 18 1.068 -2.900 -10.282 1.00 1.02 H new ATOM 0 HG3 ARG A 18 1.791 -4.389 -10.860 1.00 1.02 H new ATOM 0 HD2 ARG A 18 0.302 -4.286 -12.603 1.00 2.21 H new ATOM 0 HD3 ARG A 18 -0.933 -4.759 -11.454 1.00 2.21 H new ATOM 0 HE ARG A 18 -0.668 -1.939 -11.108 1.00 3.94 H new ATOM 0 HH11 ARG A 18 -1.278 -4.261 -13.626 1.00 5.27 H new ATOM 0 HH12 ARG A 18 -2.343 -3.196 -14.549 1.00 5.27 H new ATOM 0 HH21 ARG A 18 -2.026 -0.556 -12.222 1.00 6.66 H new ATOM 0 HH22 ARG A 18 -2.773 -1.062 -13.741 1.00 6.66 H new ATOM 282 N LEU A 19 -1.366 -4.468 -6.415 1.00 0.55 N ATOM 283 CA LEU A 19 -2.033 -5.265 -5.346 1.00 0.52 C ATOM 284 C LEU A 19 -3.551 -5.247 -5.553 1.00 0.50 C ATOM 285 O LEU A 19 -4.242 -6.175 -5.181 1.00 0.46 O ATOM 286 CB LEU A 19 -1.684 -4.657 -3.981 1.00 0.67 C ATOM 287 CG LEU A 19 -2.142 -5.605 -2.865 1.00 0.68 C ATOM 288 CD1 LEU A 19 -0.973 -6.499 -2.452 1.00 0.79 C ATOM 289 CD2 LEU A 19 -2.593 -4.778 -1.659 1.00 0.85 C ATOM 0 H LEU A 19 -0.767 -3.710 -6.087 1.00 0.55 H new ATOM 0 HA LEU A 19 -1.687 -6.298 -5.387 1.00 0.52 H new ATOM 0 HB2 LEU A 19 -0.610 -4.488 -3.911 1.00 0.67 H new ATOM 0 HB3 LEU A 19 -2.167 -3.686 -3.869 1.00 0.67 H new ATOM 0 HG LEU A 19 -2.968 -6.221 -3.221 1.00 0.68 H new ATOM 0 HD11 LEU A 19 -1.294 -7.174 -1.659 1.00 0.79 H new ATOM 0 HD12 LEU A 19 -0.639 -7.081 -3.311 1.00 0.79 H new ATOM 0 HD13 LEU A 19 -0.151 -5.880 -2.091 1.00 0.79 H new ATOM 0 HD21 LEU A 19 -2.920 -5.446 -0.862 1.00 0.85 H new ATOM 0 HD22 LEU A 19 -1.762 -4.169 -1.304 1.00 0.85 H new ATOM 0 HD23 LEU A 19 -3.419 -4.130 -1.951 1.00 0.85 H new ATOM 301 N LEU A 20 -4.037 -4.193 -6.148 1.00 0.54 N ATOM 302 CA LEU A 20 -5.505 -4.102 -6.390 1.00 0.55 C ATOM 303 C LEU A 20 -5.896 -4.988 -7.577 1.00 0.55 C ATOM 304 O LEU A 20 -7.002 -5.486 -7.647 1.00 0.53 O ATOM 305 CB LEU A 20 -5.875 -2.651 -6.689 1.00 0.67 C ATOM 306 CG LEU A 20 -6.055 -1.899 -5.370 1.00 0.63 C ATOM 307 CD1 LEU A 20 -5.743 -0.417 -5.587 1.00 0.91 C ATOM 308 CD2 LEU A 20 -7.504 -2.045 -4.900 1.00 0.43 C ATOM 0 H LEU A 20 -3.488 -3.398 -6.474 1.00 0.54 H new ATOM 0 HA LEU A 20 -6.040 -4.443 -5.503 1.00 0.55 H new ATOM 0 HB2 LEU A 20 -5.095 -2.180 -7.287 1.00 0.67 H new ATOM 0 HB3 LEU A 20 -6.794 -2.610 -7.274 1.00 0.67 H new ATOM 0 HG LEU A 20 -5.381 -2.310 -4.618 1.00 0.63 H new ATOM 0 HD11 LEU A 20 -5.870 0.123 -4.649 1.00 0.91 H new ATOM 0 HD12 LEU A 20 -4.715 -0.308 -5.932 1.00 0.91 H new ATOM 0 HD13 LEU A 20 -6.422 -0.008 -6.336 1.00 0.91 H new ATOM 0 HD21 LEU A 20 -7.637 -1.510 -3.960 1.00 0.43 H new ATOM 0 HD22 LEU A 20 -8.174 -1.629 -5.652 1.00 0.43 H new ATOM 0 HD23 LEU A 20 -7.734 -3.100 -4.753 1.00 0.43 H new ATOM 320 N ALA A 21 -4.976 -5.165 -8.486 1.00 0.63 N ATOM 321 CA ALA A 21 -5.272 -6.018 -9.675 1.00 0.72 C ATOM 322 C ALA A 21 -5.000 -7.490 -9.347 1.00 0.75 C ATOM 323 O ALA A 21 -5.283 -8.368 -10.136 1.00 1.00 O ATOM 324 CB ALA A 21 -4.383 -5.582 -10.837 1.00 0.85 C ATOM 0 H ALA A 21 -4.040 -4.760 -8.459 1.00 0.63 H new ATOM 0 HA ALA A 21 -6.321 -5.905 -9.948 1.00 0.72 H new ATOM 0 HB1 ALA A 21 -4.594 -6.201 -11.709 1.00 0.85 H new ATOM 0 HB2 ALA A 21 -4.583 -4.538 -11.076 1.00 0.85 H new ATOM 0 HB3 ALA A 21 -3.336 -5.695 -10.556 1.00 0.85 H new ATOM 330 N GLU A 22 -4.453 -7.725 -8.184 1.00 0.53 N ATOM 331 CA GLU A 22 -4.154 -9.132 -7.785 1.00 0.59 C ATOM 332 C GLU A 22 -5.375 -9.758 -7.103 1.00 0.60 C ATOM 333 O GLU A 22 -5.744 -10.879 -7.395 1.00 0.81 O ATOM 334 CB GLU A 22 -2.969 -9.136 -6.820 1.00 0.52 C ATOM 335 CG GLU A 22 -2.312 -10.519 -6.836 1.00 0.89 C ATOM 336 CD GLU A 22 -1.216 -10.548 -7.903 1.00 2.05 C ATOM 337 OE1 GLU A 22 -0.398 -9.643 -7.864 1.00 2.58 O ATOM 338 OE2 GLU A 22 -1.258 -11.473 -8.697 1.00 2.78 O ATOM 0 H GLU A 22 -4.202 -7.012 -7.499 1.00 0.53 H new ATOM 0 HA GLU A 22 -3.911 -9.715 -8.673 1.00 0.59 H new ATOM 0 HB2 GLU A 22 -2.246 -8.373 -7.110 1.00 0.52 H new ATOM 0 HB3 GLU A 22 -3.304 -8.891 -5.812 1.00 0.52 H new ATOM 0 HG2 GLU A 22 -1.888 -10.744 -5.857 1.00 0.89 H new ATOM 0 HG3 GLU A 22 -3.058 -11.286 -7.044 1.00 0.89 H new ATOM 345 N HIS A 23 -5.976 -9.017 -6.209 1.00 0.47 N ATOM 346 CA HIS A 23 -7.173 -9.551 -5.492 1.00 0.51 C ATOM 347 C HIS A 23 -8.454 -8.968 -6.096 1.00 0.43 C ATOM 348 O HIS A 23 -9.544 -9.401 -5.780 1.00 0.46 O ATOM 349 CB HIS A 23 -7.088 -9.161 -4.017 1.00 0.59 C ATOM 350 CG HIS A 23 -5.664 -9.398 -3.508 1.00 0.67 C ATOM 351 ND1 HIS A 23 -5.050 -10.489 -3.572 1.00 0.86 N ATOM 352 CD2 HIS A 23 -4.788 -8.521 -2.895 1.00 0.63 C ATOM 353 CE1 HIS A 23 -3.888 -10.394 -3.067 1.00 0.88 C ATOM 354 NE2 HIS A 23 -3.633 -9.170 -2.609 1.00 0.72 N ATOM 0 H HIS A 23 -5.693 -8.073 -5.945 1.00 0.47 H new ATOM 0 HA HIS A 23 -7.195 -10.636 -5.591 1.00 0.51 H new ATOM 0 HB2 HIS A 23 -7.361 -8.113 -3.890 1.00 0.59 H new ATOM 0 HB3 HIS A 23 -7.797 -9.748 -3.433 1.00 0.59 H new ATOM 0 HD2 HIS A 23 -4.992 -7.483 -2.678 1.00 0.63 H new ATOM 0 HE1 HIS A 23 -3.186 -11.213 -3.015 1.00 0.88 H new ATOM 0 HE2 HIS A 23 -2.789 -8.814 -2.160 1.00 0.72 H new ATOM 362 N ASN A 24 -8.295 -7.995 -6.952 1.00 0.50 N ATOM 363 CA ASN A 24 -9.497 -7.372 -7.581 1.00 0.61 C ATOM 364 C ASN A 24 -10.524 -7.019 -6.503 1.00 0.45 C ATOM 365 O ASN A 24 -11.321 -7.847 -6.109 1.00 0.81 O ATOM 366 CB ASN A 24 -10.112 -8.360 -8.567 1.00 0.82 C ATOM 367 CG ASN A 24 -8.993 -9.089 -9.313 1.00 1.51 C ATOM 368 OD1 ASN A 24 -7.865 -8.640 -9.356 1.00 2.91 O ATOM 369 ND2 ASN A 24 -9.261 -10.216 -9.913 1.00 1.35 N ATOM 0 H ASN A 24 -7.397 -7.608 -7.241 1.00 0.50 H new ATOM 0 HA ASN A 24 -9.203 -6.462 -8.104 1.00 0.61 H new ATOM 0 HB2 ASN A 24 -10.740 -9.077 -8.038 1.00 0.82 H new ATOM 0 HB3 ASN A 24 -10.754 -7.835 -9.274 1.00 0.82 H new ATOM 0 HD21 ASN A 24 -8.526 -10.714 -10.414 1.00 1.35 H new ATOM 0 HD22 ASN A 24 -10.206 -10.599 -9.881 1.00 1.35 H new ATOM 376 N LEU A 25 -10.477 -5.790 -6.051 1.00 0.35 N ATOM 377 CA LEU A 25 -11.435 -5.348 -4.988 1.00 0.44 C ATOM 378 C LEU A 25 -12.258 -4.152 -5.476 1.00 0.84 C ATOM 379 O LEU A 25 -11.764 -3.308 -6.198 1.00 1.00 O ATOM 380 CB LEU A 25 -10.641 -4.942 -3.747 1.00 0.37 C ATOM 381 CG LEU A 25 -9.852 -6.152 -3.235 1.00 1.07 C ATOM 382 CD1 LEU A 25 -8.512 -5.678 -2.673 1.00 1.64 C ATOM 383 CD2 LEU A 25 -10.647 -6.839 -2.124 1.00 1.74 C ATOM 0 H LEU A 25 -9.821 -5.077 -6.369 1.00 0.35 H new ATOM 0 HA LEU A 25 -12.113 -6.168 -4.752 1.00 0.44 H new ATOM 0 HB2 LEU A 25 -9.961 -4.125 -3.987 1.00 0.37 H new ATOM 0 HB3 LEU A 25 -11.316 -4.578 -2.972 1.00 0.37 H new ATOM 0 HG LEU A 25 -9.682 -6.852 -4.053 1.00 1.07 H new ATOM 0 HD11 LEU A 25 -7.947 -6.535 -2.307 1.00 1.64 H new ATOM 0 HD12 LEU A 25 -7.945 -5.178 -3.458 1.00 1.64 H new ATOM 0 HD13 LEU A 25 -8.687 -4.982 -1.852 1.00 1.64 H new ATOM 0 HD21 LEU A 25 -10.089 -7.701 -1.757 1.00 1.74 H new ATOM 0 HD22 LEU A 25 -10.810 -6.137 -1.306 1.00 1.74 H new ATOM 0 HD23 LEU A 25 -11.609 -7.170 -2.516 1.00 1.74 H new ATOM 395 N ASP A 26 -13.498 -4.108 -5.071 1.00 1.27 N ATOM 396 CA ASP A 26 -14.369 -2.973 -5.498 1.00 1.76 C ATOM 397 C ASP A 26 -14.092 -1.745 -4.628 1.00 1.59 C ATOM 398 O ASP A 26 -14.908 -1.362 -3.812 1.00 1.54 O ATOM 399 CB ASP A 26 -15.833 -3.383 -5.349 1.00 2.31 C ATOM 400 CG ASP A 26 -16.167 -4.455 -6.389 1.00 2.59 C ATOM 401 OD1 ASP A 26 -16.415 -4.056 -7.515 1.00 2.02 O ATOM 402 OD2 ASP A 26 -16.155 -5.610 -5.998 1.00 3.65 O ATOM 0 H ASP A 26 -13.943 -4.801 -4.469 1.00 1.27 H new ATOM 0 HA ASP A 26 -14.157 -2.726 -6.538 1.00 1.76 H new ATOM 0 HB2 ASP A 26 -16.015 -3.765 -4.345 1.00 2.31 H new ATOM 0 HB3 ASP A 26 -16.481 -2.516 -5.482 1.00 2.31 H new ATOM 407 N ALA A 27 -12.946 -1.152 -4.821 1.00 1.59 N ATOM 408 CA ALA A 27 -12.602 0.051 -4.010 1.00 1.42 C ATOM 409 C ALA A 27 -13.681 1.128 -4.174 1.00 1.14 C ATOM 410 O ALA A 27 -13.647 2.148 -3.515 1.00 0.80 O ATOM 411 CB ALA A 27 -11.256 0.601 -4.479 1.00 1.48 C ATOM 0 H ALA A 27 -12.240 -1.444 -5.497 1.00 1.59 H new ATOM 0 HA ALA A 27 -12.543 -0.230 -2.958 1.00 1.42 H new ATOM 0 HB1 ALA A 27 -10.998 1.481 -3.890 1.00 1.48 H new ATOM 0 HB2 ALA A 27 -10.487 -0.160 -4.350 1.00 1.48 H new ATOM 0 HB3 ALA A 27 -11.322 0.875 -5.532 1.00 1.48 H new ATOM 417 N SER A 28 -14.616 0.876 -5.049 1.00 1.34 N ATOM 418 CA SER A 28 -15.704 1.873 -5.266 1.00 1.13 C ATOM 419 C SER A 28 -16.231 2.377 -3.918 1.00 0.65 C ATOM 420 O SER A 28 -16.744 3.474 -3.820 1.00 0.47 O ATOM 421 CB SER A 28 -16.841 1.213 -6.044 1.00 1.64 C ATOM 422 OG SER A 28 -16.182 0.308 -6.918 1.00 2.02 O ATOM 0 H SER A 28 -14.675 0.032 -5.618 1.00 1.34 H new ATOM 0 HA SER A 28 -15.311 2.718 -5.831 1.00 1.13 H new ATOM 0 HB2 SER A 28 -17.531 0.694 -5.379 1.00 1.64 H new ATOM 0 HB3 SER A 28 -17.425 1.948 -6.598 1.00 1.64 H new ATOM 0 HG SER A 28 -16.847 -0.165 -7.461 1.00 2.02 H new ATOM 428 N ALA A 29 -16.089 1.560 -2.908 1.00 0.99 N ATOM 429 CA ALA A 29 -16.570 1.967 -1.553 1.00 1.35 C ATOM 430 C ALA A 29 -15.387 2.415 -0.690 1.00 1.14 C ATOM 431 O ALA A 29 -15.489 3.359 0.068 1.00 1.71 O ATOM 432 CB ALA A 29 -17.263 0.778 -0.890 1.00 2.05 C ATOM 0 H ALA A 29 -15.664 0.634 -2.960 1.00 0.99 H new ATOM 0 HA ALA A 29 -17.271 2.796 -1.652 1.00 1.35 H new ATOM 0 HB1 ALA A 29 -17.616 1.068 0.099 1.00 2.05 H new ATOM 0 HB2 ALA A 29 -18.110 0.464 -1.500 1.00 2.05 H new ATOM 0 HB3 ALA A 29 -16.558 -0.048 -0.795 1.00 2.05 H new ATOM 438 N ILE A 30 -14.287 1.725 -0.825 1.00 0.66 N ATOM 439 CA ILE A 30 -13.085 2.097 -0.021 1.00 0.44 C ATOM 440 C ILE A 30 -12.526 3.437 -0.507 1.00 0.68 C ATOM 441 O ILE A 30 -11.955 3.524 -1.576 1.00 1.22 O ATOM 442 CB ILE A 30 -12.014 1.007 -0.185 1.00 0.37 C ATOM 443 CG1 ILE A 30 -12.627 -0.377 0.123 1.00 0.99 C ATOM 444 CG2 ILE A 30 -10.835 1.288 0.766 1.00 0.31 C ATOM 445 CD1 ILE A 30 -13.312 -0.356 1.500 1.00 1.30 C ATOM 0 H ILE A 30 -14.167 0.928 -1.450 1.00 0.66 H new ATOM 0 HA ILE A 30 -13.365 2.188 1.028 1.00 0.44 H new ATOM 0 HB ILE A 30 -11.649 1.012 -1.212 1.00 0.37 H new ATOM 0 HG12 ILE A 30 -13.350 -0.643 -0.648 1.00 0.99 H new ATOM 0 HG13 ILE A 30 -11.849 -1.140 0.107 1.00 0.99 H new ATOM 0 HG21 ILE A 30 -10.078 0.513 0.646 1.00 0.31 H new ATOM 0 HG22 ILE A 30 -10.400 2.259 0.529 1.00 0.31 H new ATOM 0 HG23 ILE A 30 -11.191 1.291 1.796 1.00 0.31 H new ATOM 0 HD11 ILE A 30 -13.741 -1.336 1.708 1.00 1.30 H new ATOM 0 HD12 ILE A 30 -12.578 -0.111 2.268 1.00 1.30 H new ATOM 0 HD13 ILE A 30 -14.103 0.394 1.502 1.00 1.30 H new ATOM 457 N LYS A 31 -12.704 4.455 0.290 1.00 0.86 N ATOM 458 CA LYS A 31 -12.187 5.798 -0.112 1.00 1.36 C ATOM 459 C LYS A 31 -10.656 5.784 -0.160 1.00 1.51 C ATOM 460 O LYS A 31 -10.044 4.734 -0.198 1.00 2.23 O ATOM 461 CB LYS A 31 -12.656 6.838 0.905 1.00 1.86 C ATOM 462 CG LYS A 31 -13.111 8.096 0.162 1.00 3.36 C ATOM 463 CD LYS A 31 -13.518 9.162 1.180 1.00 3.88 C ATOM 464 CE LYS A 31 -12.675 10.420 0.953 1.00 5.73 C ATOM 465 NZ LYS A 31 -11.223 10.088 0.983 1.00 6.63 N ATOM 0 H LYS A 31 -13.179 4.419 1.192 1.00 0.86 H new ATOM 0 HA LYS A 31 -12.567 6.048 -1.103 1.00 1.36 H new ATOM 0 HB2 LYS A 31 -13.475 6.437 1.502 1.00 1.86 H new ATOM 0 HB3 LYS A 31 -11.848 7.080 1.595 1.00 1.86 H new ATOM 0 HG2 LYS A 31 -12.307 8.470 -0.472 1.00 3.36 H new ATOM 0 HG3 LYS A 31 -13.950 7.862 -0.493 1.00 3.36 H new ATOM 0 HD2 LYS A 31 -14.578 9.396 1.076 1.00 3.88 H new ATOM 0 HD3 LYS A 31 -13.372 8.789 2.194 1.00 3.88 H new ATOM 0 HE2 LYS A 31 -12.932 10.869 -0.007 1.00 5.73 H new ATOM 0 HE3 LYS A 31 -12.901 11.160 1.721 1.00 5.73 H new ATOM 0 HZ1 LYS A 31 -10.696 10.875 1.411 1.00 6.63 H new ATOM 0 HZ2 LYS A 31 -11.076 9.226 1.546 1.00 6.63 H new ATOM 0 HZ3 LYS A 31 -10.883 9.931 0.013 1.00 6.63 H new ATOM 479 N GLY A 32 -10.072 6.954 -0.159 1.00 1.23 N ATOM 480 CA GLY A 32 -8.583 7.035 -0.203 1.00 1.33 C ATOM 481 C GLY A 32 -8.082 8.153 0.714 1.00 1.67 C ATOM 482 O GLY A 32 -8.523 9.281 0.618 1.00 1.55 O ATOM 0 H GLY A 32 -10.558 7.850 -0.130 1.00 1.23 H new ATOM 0 HA2 GLY A 32 -8.151 6.083 0.105 1.00 1.33 H new ATOM 0 HA3 GLY A 32 -8.253 7.219 -1.225 1.00 1.33 H new ATOM 486 N THR A 33 -7.168 7.811 1.586 1.00 2.19 N ATOM 487 CA THR A 33 -6.619 8.837 2.526 1.00 2.60 C ATOM 488 C THR A 33 -5.101 8.674 2.655 1.00 2.97 C ATOM 489 O THR A 33 -4.577 8.561 3.745 1.00 3.59 O ATOM 490 CB THR A 33 -7.270 8.654 3.899 1.00 2.27 C ATOM 491 OG1 THR A 33 -6.962 7.313 4.270 1.00 1.99 O ATOM 492 CG2 THR A 33 -8.793 8.709 3.812 1.00 2.08 C ATOM 0 H THR A 33 -6.780 6.873 1.688 1.00 2.19 H new ATOM 0 HA THR A 33 -6.836 9.833 2.140 1.00 2.60 H new ATOM 0 HB THR A 33 -6.919 9.427 4.582 1.00 2.27 H new ATOM 0 HG1 THR A 33 -7.349 7.120 5.149 1.00 1.99 H new ATOM 0 HG21 THR A 33 -9.219 8.575 4.806 1.00 2.08 H new ATOM 0 HG22 THR A 33 -9.100 9.676 3.413 1.00 2.08 H new ATOM 0 HG23 THR A 33 -9.149 7.915 3.155 1.00 2.08 H new ATOM 500 N GLY A 34 -4.428 8.666 1.538 1.00 2.84 N ATOM 501 CA GLY A 34 -2.946 8.507 1.577 1.00 3.22 C ATOM 502 C GLY A 34 -2.278 9.799 2.055 1.00 3.73 C ATOM 503 O GLY A 34 -2.900 10.841 2.107 1.00 3.82 O ATOM 0 H GLY A 34 -4.835 8.762 0.607 1.00 2.84 H new ATOM 0 HA2 GLY A 34 -2.680 7.686 2.243 1.00 3.22 H new ATOM 0 HA3 GLY A 34 -2.577 8.246 0.585 1.00 3.22 H new ATOM 507 N VAL A 35 -1.020 9.700 2.394 1.00 4.20 N ATOM 508 CA VAL A 35 -0.291 10.914 2.867 1.00 4.83 C ATOM 509 C VAL A 35 -0.385 12.025 1.818 1.00 5.06 C ATOM 510 O VAL A 35 -0.449 13.193 2.149 1.00 4.66 O ATOM 511 CB VAL A 35 1.176 10.555 3.101 1.00 5.39 C ATOM 512 CG1 VAL A 35 1.968 11.833 3.389 1.00 6.03 C ATOM 513 CG2 VAL A 35 1.280 9.616 4.304 1.00 5.27 C ATOM 0 H VAL A 35 -0.470 8.841 2.365 1.00 4.20 H new ATOM 0 HA VAL A 35 -0.740 11.267 3.796 1.00 4.83 H new ATOM 0 HB VAL A 35 1.580 10.064 2.216 1.00 5.39 H new ATOM 0 HG11 VAL A 35 3.015 11.582 3.557 1.00 6.03 H new ATOM 0 HG12 VAL A 35 1.889 12.510 2.538 1.00 6.03 H new ATOM 0 HG13 VAL A 35 1.565 12.319 4.278 1.00 6.03 H new ATOM 0 HG21 VAL A 35 2.325 9.357 4.474 1.00 5.27 H new ATOM 0 HG22 VAL A 35 0.880 10.112 5.188 1.00 5.27 H new ATOM 0 HG23 VAL A 35 0.709 8.709 4.108 1.00 5.27 H new ATOM 523 N GLY A 36 -0.391 11.637 0.572 1.00 5.97 N ATOM 524 CA GLY A 36 -0.482 12.657 -0.510 1.00 6.34 C ATOM 525 C GLY A 36 -1.941 12.858 -0.925 1.00 5.53 C ATOM 526 O GLY A 36 -2.243 13.679 -1.768 1.00 5.67 O ATOM 0 H GLY A 36 -0.337 10.668 0.259 1.00 5.97 H new ATOM 0 HA2 GLY A 36 -0.061 13.602 -0.166 1.00 6.34 H new ATOM 0 HA3 GLY A 36 0.108 12.339 -1.370 1.00 6.34 H new ATOM 530 N GLY A 37 -2.817 12.101 -0.322 1.00 4.81 N ATOM 531 CA GLY A 37 -4.260 12.233 -0.667 1.00 4.20 C ATOM 532 C GLY A 37 -4.649 11.206 -1.733 1.00 3.10 C ATOM 533 O GLY A 37 -5.748 11.231 -2.250 1.00 2.59 O ATOM 0 H GLY A 37 -2.598 11.403 0.389 1.00 4.81 H new ATOM 0 HA2 GLY A 37 -4.869 12.089 0.226 1.00 4.20 H new ATOM 0 HA3 GLY A 37 -4.463 13.240 -1.032 1.00 4.20 H new ATOM 537 N ARG A 38 -3.737 10.322 -2.036 1.00 2.99 N ATOM 538 CA ARG A 38 -4.036 9.284 -3.067 1.00 2.14 C ATOM 539 C ARG A 38 -4.501 7.990 -2.392 1.00 1.84 C ATOM 540 O ARG A 38 -4.519 7.889 -1.181 1.00 1.83 O ATOM 541 CB ARG A 38 -2.772 9.003 -3.883 1.00 2.75 C ATOM 542 CG ARG A 38 -2.386 10.258 -4.682 1.00 2.59 C ATOM 543 CD ARG A 38 -1.954 11.378 -3.723 1.00 1.36 C ATOM 544 NE ARG A 38 -0.910 12.206 -4.388 1.00 2.37 N ATOM 545 CZ ARG A 38 -1.136 13.475 -4.595 1.00 2.74 C ATOM 546 NH1 ARG A 38 -2.324 13.850 -4.980 1.00 3.02 N ATOM 547 NH2 ARG A 38 -0.165 14.326 -4.408 1.00 3.50 N ATOM 0 H ARG A 38 -2.807 10.272 -1.620 1.00 2.99 H new ATOM 0 HA ARG A 38 -4.827 9.649 -3.722 1.00 2.14 H new ATOM 0 HB2 ARG A 38 -1.955 8.716 -3.221 1.00 2.75 H new ATOM 0 HB3 ARG A 38 -2.943 8.166 -4.560 1.00 2.75 H new ATOM 0 HG2 ARG A 38 -1.575 10.025 -5.372 1.00 2.59 H new ATOM 0 HG3 ARG A 38 -3.231 10.590 -5.285 1.00 2.59 H new ATOM 0 HD2 ARG A 38 -2.811 11.996 -3.455 1.00 1.36 H new ATOM 0 HD3 ARG A 38 -1.565 10.953 -2.798 1.00 1.36 H new ATOM 0 HE ARG A 38 -0.027 11.786 -4.679 1.00 2.37 H new ATOM 0 HH11 ARG A 38 -3.059 13.156 -5.115 1.00 3.02 H new ATOM 0 HH12 ARG A 38 -2.518 14.837 -5.146 1.00 3.02 H new ATOM 0 HH21 ARG A 38 0.751 13.996 -4.105 1.00 3.50 H new ATOM 0 HH22 ARG A 38 -0.322 15.322 -4.565 1.00 3.50 H new ATOM 561 N LEU A 39 -4.869 7.027 -3.192 1.00 1.62 N ATOM 562 CA LEU A 39 -5.330 5.730 -2.614 1.00 1.35 C ATOM 563 C LEU A 39 -4.116 4.879 -2.221 1.00 1.46 C ATOM 564 O LEU A 39 -3.180 4.744 -2.983 1.00 1.58 O ATOM 565 CB LEU A 39 -6.172 4.991 -3.666 1.00 1.09 C ATOM 566 CG LEU A 39 -6.546 3.586 -3.157 1.00 1.03 C ATOM 567 CD1 LEU A 39 -7.246 3.699 -1.801 1.00 0.99 C ATOM 568 CD2 LEU A 39 -7.502 2.936 -4.157 1.00 0.81 C ATOM 0 H LEU A 39 -4.871 7.079 -4.211 1.00 1.62 H new ATOM 0 HA LEU A 39 -5.933 5.912 -1.724 1.00 1.35 H new ATOM 0 HB2 LEU A 39 -7.076 5.560 -3.883 1.00 1.09 H new ATOM 0 HB3 LEU A 39 -5.614 4.911 -4.599 1.00 1.09 H new ATOM 0 HG LEU A 39 -5.644 2.984 -3.051 1.00 1.03 H new ATOM 0 HD11 LEU A 39 -7.509 2.704 -1.443 1.00 0.99 H new ATOM 0 HD12 LEU A 39 -6.577 4.177 -1.085 1.00 0.99 H new ATOM 0 HD13 LEU A 39 -8.151 4.297 -1.907 1.00 0.99 H new ATOM 0 HD21 LEU A 39 -7.773 1.940 -3.806 1.00 0.81 H new ATOM 0 HD22 LEU A 39 -8.401 3.546 -4.250 1.00 0.81 H new ATOM 0 HD23 LEU A 39 -7.014 2.858 -5.129 1.00 0.81 H new ATOM 580 N THR A 40 -4.160 4.328 -1.036 1.00 1.47 N ATOM 581 CA THR A 40 -3.017 3.482 -0.573 1.00 1.69 C ATOM 582 C THR A 40 -3.537 2.233 0.147 1.00 1.13 C ATOM 583 O THR A 40 -4.728 2.050 0.299 1.00 0.57 O ATOM 584 CB THR A 40 -2.151 4.298 0.389 1.00 2.08 C ATOM 585 OG1 THR A 40 -3.009 4.598 1.486 1.00 1.70 O ATOM 586 CG2 THR A 40 -1.774 5.649 -0.209 1.00 2.81 C ATOM 0 H THR A 40 -4.929 4.425 -0.373 1.00 1.47 H new ATOM 0 HA THR A 40 -2.429 3.171 -1.436 1.00 1.69 H new ATOM 0 HB THR A 40 -1.245 3.744 0.636 1.00 2.08 H new ATOM 0 HG1 THR A 40 -2.650 5.362 1.983 1.00 1.70 H new ATOM 0 HG21 THR A 40 -1.159 6.202 0.501 1.00 2.81 H new ATOM 0 HG22 THR A 40 -1.214 5.495 -1.131 1.00 2.81 H new ATOM 0 HG23 THR A 40 -2.679 6.217 -0.425 1.00 2.81 H new ATOM 594 N ARG A 41 -2.626 1.401 0.573 1.00 1.52 N ATOM 595 CA ARG A 41 -3.042 0.158 1.284 1.00 1.17 C ATOM 596 C ARG A 41 -3.541 0.496 2.693 1.00 0.55 C ATOM 597 O ARG A 41 -4.035 -0.358 3.401 1.00 0.36 O ATOM 598 CB ARG A 41 -1.843 -0.783 1.382 1.00 1.62 C ATOM 599 CG ARG A 41 -2.339 -2.207 1.640 1.00 1.74 C ATOM 600 CD ARG A 41 -1.136 -3.151 1.709 1.00 2.13 C ATOM 601 NE ARG A 41 -1.549 -4.413 2.386 1.00 3.08 N ATOM 602 CZ ARG A 41 -1.538 -4.474 3.690 1.00 3.31 C ATOM 603 NH1 ARG A 41 -2.526 -3.944 4.353 1.00 3.97 N ATOM 604 NH2 ARG A 41 -0.538 -5.064 4.285 1.00 3.40 N ATOM 0 H ARG A 41 -1.620 1.526 0.461 1.00 1.52 H new ATOM 0 HA ARG A 41 -3.849 -0.321 0.730 1.00 1.17 H new ATOM 0 HB2 ARG A 41 -1.263 -0.749 0.460 1.00 1.62 H new ATOM 0 HB3 ARG A 41 -1.181 -0.465 2.187 1.00 1.62 H new ATOM 0 HG2 ARG A 41 -2.902 -2.246 2.573 1.00 1.74 H new ATOM 0 HG3 ARG A 41 -3.017 -2.519 0.845 1.00 1.74 H new ATOM 0 HD2 ARG A 41 -0.767 -3.365 0.706 1.00 2.13 H new ATOM 0 HD3 ARG A 41 -0.319 -2.680 2.256 1.00 2.13 H new ATOM 0 HE ARG A 41 -1.838 -5.222 1.835 1.00 3.08 H new ATOM 0 HH11 ARG A 41 -3.291 -3.491 3.853 1.00 3.97 H new ATOM 0 HH12 ARG A 41 -2.535 -3.982 5.372 1.00 3.97 H new ATOM 0 HH21 ARG A 41 0.218 -5.468 3.732 1.00 3.40 H new ATOM 0 HH22 ARG A 41 -0.512 -5.121 5.303 1.00 3.40 H new ATOM 618 N GLU A 42 -3.402 1.738 3.068 1.00 0.77 N ATOM 619 CA GLU A 42 -3.861 2.150 4.427 1.00 0.85 C ATOM 620 C GLU A 42 -5.380 2.354 4.437 1.00 0.85 C ATOM 621 O GLU A 42 -5.927 2.901 5.376 1.00 1.39 O ATOM 622 CB GLU A 42 -3.168 3.454 4.814 1.00 1.46 C ATOM 623 CG GLU A 42 -1.732 3.432 4.283 1.00 2.73 C ATOM 624 CD GLU A 42 -1.120 2.053 4.535 1.00 3.19 C ATOM 625 OE1 GLU A 42 -1.027 1.707 5.702 1.00 2.63 O ATOM 626 OE2 GLU A 42 -0.780 1.423 3.547 1.00 4.54 O ATOM 0 H GLU A 42 -2.995 2.480 2.499 1.00 0.77 H new ATOM 0 HA GLU A 42 -3.608 1.368 5.143 1.00 0.85 H new ATOM 0 HB2 GLU A 42 -3.709 4.305 4.401 1.00 1.46 H new ATOM 0 HB3 GLU A 42 -3.167 3.573 5.898 1.00 1.46 H new ATOM 0 HG2 GLU A 42 -1.723 3.657 3.216 1.00 2.73 H new ATOM 0 HG3 GLU A 42 -1.138 4.202 4.776 1.00 2.73 H new ATOM 633 N ASP A 43 -6.023 1.908 3.389 1.00 0.47 N ATOM 634 CA ASP A 43 -7.510 2.056 3.306 1.00 0.36 C ATOM 635 C ASP A 43 -8.150 0.710 2.948 1.00 0.19 C ATOM 636 O ASP A 43 -9.273 0.434 3.321 1.00 0.42 O ATOM 637 CB ASP A 43 -7.850 3.083 2.226 1.00 0.45 C ATOM 638 CG ASP A 43 -7.670 4.493 2.793 1.00 0.59 C ATOM 639 OD1 ASP A 43 -8.580 4.918 3.487 1.00 1.12 O ATOM 640 OD2 ASP A 43 -6.634 5.066 2.500 1.00 1.76 O ATOM 0 H ASP A 43 -5.587 1.449 2.589 1.00 0.47 H new ATOM 0 HA ASP A 43 -7.895 2.389 4.270 1.00 0.36 H new ATOM 0 HB2 ASP A 43 -7.205 2.943 1.359 1.00 0.45 H new ATOM 0 HB3 ASP A 43 -8.876 2.944 1.886 1.00 0.45 H new ATOM 645 N VAL A 44 -7.418 -0.096 2.231 1.00 0.19 N ATOM 646 CA VAL A 44 -7.962 -1.428 1.835 1.00 0.41 C ATOM 647 C VAL A 44 -7.886 -2.403 3.017 1.00 0.74 C ATOM 648 O VAL A 44 -8.589 -3.394 3.055 1.00 0.87 O ATOM 649 CB VAL A 44 -7.136 -1.972 0.671 1.00 0.73 C ATOM 650 CG1 VAL A 44 -7.740 -3.294 0.198 1.00 0.97 C ATOM 651 CG2 VAL A 44 -7.166 -0.967 -0.482 1.00 0.78 C ATOM 0 H VAL A 44 -6.473 0.106 1.903 1.00 0.19 H new ATOM 0 HA VAL A 44 -9.005 -1.320 1.536 1.00 0.41 H new ATOM 0 HB VAL A 44 -6.108 -2.131 0.995 1.00 0.73 H new ATOM 0 HG11 VAL A 44 -7.153 -3.686 -0.633 1.00 0.97 H new ATOM 0 HG12 VAL A 44 -7.732 -4.012 1.018 1.00 0.97 H new ATOM 0 HG13 VAL A 44 -8.767 -3.129 -0.129 1.00 0.97 H new ATOM 0 HG21 VAL A 44 -6.578 -1.351 -1.315 1.00 0.78 H new ATOM 0 HG22 VAL A 44 -8.196 -0.814 -0.805 1.00 0.78 H new ATOM 0 HG23 VAL A 44 -6.746 -0.018 -0.149 1.00 0.78 H new ATOM 661 N GLU A 45 -7.034 -2.099 3.957 1.00 0.93 N ATOM 662 CA GLU A 45 -6.894 -2.995 5.144 1.00 1.32 C ATOM 663 C GLU A 45 -8.273 -3.423 5.658 1.00 1.28 C ATOM 664 O GLU A 45 -8.578 -4.599 5.719 1.00 1.26 O ATOM 665 CB GLU A 45 -6.150 -2.246 6.248 1.00 1.87 C ATOM 666 CG GLU A 45 -4.653 -2.536 6.130 1.00 1.21 C ATOM 667 CD GLU A 45 -4.340 -3.869 6.815 1.00 0.97 C ATOM 668 OE1 GLU A 45 -5.267 -4.655 6.919 1.00 2.09 O ATOM 669 OE2 GLU A 45 -3.191 -4.026 7.195 1.00 0.94 O ATOM 0 H GLU A 45 -6.432 -1.276 3.957 1.00 0.93 H new ATOM 0 HA GLU A 45 -6.337 -3.886 4.854 1.00 1.32 H new ATOM 0 HB2 GLU A 45 -6.333 -1.175 6.164 1.00 1.87 H new ATOM 0 HB3 GLU A 45 -6.517 -2.557 7.226 1.00 1.87 H new ATOM 0 HG2 GLU A 45 -4.360 -2.576 5.081 1.00 1.21 H new ATOM 0 HG3 GLU A 45 -4.078 -1.733 6.591 1.00 1.21 H new ATOM 676 N LYS A 46 -9.077 -2.460 6.017 1.00 1.38 N ATOM 677 CA LYS A 46 -10.437 -2.795 6.533 1.00 1.57 C ATOM 678 C LYS A 46 -11.206 -3.634 5.506 1.00 1.21 C ATOM 679 O LYS A 46 -12.031 -4.451 5.862 1.00 1.30 O ATOM 680 CB LYS A 46 -11.200 -1.499 6.807 1.00 1.94 C ATOM 681 CG LYS A 46 -11.298 -1.287 8.320 1.00 2.15 C ATOM 682 CD LYS A 46 -11.937 0.076 8.597 1.00 2.63 C ATOM 683 CE LYS A 46 -11.948 0.326 10.107 1.00 2.60 C ATOM 684 NZ LYS A 46 -12.745 1.542 10.430 1.00 3.79 N ATOM 0 H LYS A 46 -8.856 -1.465 5.977 1.00 1.38 H new ATOM 0 HA LYS A 46 -10.338 -3.372 7.452 1.00 1.57 H new ATOM 0 HB2 LYS A 46 -10.689 -0.656 6.341 1.00 1.94 H new ATOM 0 HB3 LYS A 46 -12.197 -1.549 6.369 1.00 1.94 H new ATOM 0 HG2 LYS A 46 -11.894 -2.080 8.773 1.00 2.15 H new ATOM 0 HG3 LYS A 46 -10.307 -1.336 8.771 1.00 2.15 H new ATOM 0 HD2 LYS A 46 -11.379 0.863 8.090 1.00 2.63 H new ATOM 0 HD3 LYS A 46 -12.953 0.102 8.204 1.00 2.63 H new ATOM 0 HE2 LYS A 46 -12.368 -0.538 10.621 1.00 2.60 H new ATOM 0 HE3 LYS A 46 -10.927 0.447 10.469 1.00 2.60 H new ATOM 0 HZ1 LYS A 46 -12.742 1.696 11.458 1.00 3.79 H new ATOM 0 HZ2 LYS A 46 -12.327 2.367 9.955 1.00 3.79 H new ATOM 0 HZ3 LYS A 46 -13.724 1.413 10.103 1.00 3.79 H new ATOM 698 N HIS A 47 -10.917 -3.415 4.253 1.00 1.17 N ATOM 699 CA HIS A 47 -11.625 -4.191 3.192 1.00 0.95 C ATOM 700 C HIS A 47 -11.208 -5.666 3.244 1.00 0.65 C ATOM 701 O HIS A 47 -12.012 -6.530 3.531 1.00 0.52 O ATOM 702 CB HIS A 47 -11.267 -3.610 1.826 1.00 0.77 C ATOM 703 CG HIS A 47 -12.312 -4.054 0.798 1.00 1.18 C ATOM 704 ND1 HIS A 47 -13.135 -3.296 0.232 1.00 2.13 N ATOM 705 CD2 HIS A 47 -12.567 -5.311 0.290 1.00 0.94 C ATOM 706 CE1 HIS A 47 -13.877 -3.941 -0.573 1.00 2.28 C ATOM 707 NE2 HIS A 47 -13.585 -5.237 -0.602 1.00 1.55 N ATOM 0 H HIS A 47 -10.229 -2.740 3.919 1.00 1.17 H new ATOM 0 HA HIS A 47 -12.700 -4.124 3.357 1.00 0.95 H new ATOM 0 HB2 HIS A 47 -11.231 -2.522 1.879 1.00 0.77 H new ATOM 0 HB3 HIS A 47 -10.276 -3.947 1.523 1.00 0.77 H new ATOM 0 HD2 HIS A 47 -12.038 -6.213 0.561 1.00 0.94 H new ATOM 0 HE1 HIS A 47 -14.657 -3.487 -1.167 1.00 2.28 H new ATOM 0 HE2 HIS A 47 -14.014 -5.981 -1.152 1.00 1.55 H new ATOM 715 N LEU A 48 -9.959 -5.921 2.963 1.00 0.73 N ATOM 716 CA LEU A 48 -9.473 -7.333 2.992 1.00 0.48 C ATOM 717 C LEU A 48 -9.971 -8.036 4.260 1.00 0.74 C ATOM 718 O LEU A 48 -9.894 -7.493 5.344 1.00 1.59 O ATOM 719 CB LEU A 48 -7.943 -7.339 2.971 1.00 0.47 C ATOM 720 CG LEU A 48 -7.456 -7.341 1.518 1.00 0.15 C ATOM 721 CD1 LEU A 48 -6.083 -6.669 1.447 1.00 0.21 C ATOM 722 CD2 LEU A 48 -7.331 -8.787 1.031 1.00 0.71 C ATOM 0 H LEU A 48 -9.259 -5.221 2.717 1.00 0.73 H new ATOM 0 HA LEU A 48 -9.857 -7.863 2.120 1.00 0.48 H new ATOM 0 HB2 LEU A 48 -7.557 -6.464 3.495 1.00 0.47 H new ATOM 0 HB3 LEU A 48 -7.564 -8.217 3.495 1.00 0.47 H new ATOM 0 HG LEU A 48 -8.165 -6.800 0.892 1.00 0.15 H new ATOM 0 HD11 LEU A 48 -5.732 -6.668 0.415 1.00 0.21 H new ATOM 0 HD12 LEU A 48 -6.161 -5.642 1.805 1.00 0.21 H new ATOM 0 HD13 LEU A 48 -5.377 -7.218 2.070 1.00 0.21 H new ATOM 0 HD21 LEU A 48 -6.985 -8.794 -0.003 1.00 0.71 H new ATOM 0 HD22 LEU A 48 -6.616 -9.321 1.657 1.00 0.71 H new ATOM 0 HD23 LEU A 48 -8.303 -9.277 1.091 1.00 0.71 H new