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= 0.109 USER MOD Single : A 23 HIS : no HD1:sc= -0.653 X(o=-0.65,f=-0.6) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 28 SER OG : rot 180:sc= -0.956 USER MOD Single : A 31 LYS NZ :NH3+ 144:sc= -0.197 (180deg=-1.01) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0688 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= -0.0344 (180deg=-0.618) USER MOD Single : A 47 HIS : no HD1:sc= -0.049 X(o=-0.049,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.863 -0.255 -2.515 1.00 1.95 N ATOM 181 CA SER A 13 6.271 -0.564 -3.921 1.00 1.86 C ATOM 182 C SER A 13 5.065 -0.410 -4.874 1.00 0.98 C ATOM 183 O SER A 13 3.935 -0.368 -4.437 1.00 0.63 O ATOM 184 CB SER A 13 6.786 -2.002 -3.974 1.00 3.02 C ATOM 185 OG SER A 13 5.970 -2.630 -4.952 1.00 3.48 O ATOM 0 HA SER A 13 7.052 0.128 -4.235 1.00 1.86 H new ATOM 0 HB2 SER A 13 7.839 -2.037 -4.252 1.00 3.02 H new ATOM 0 HB3 SER A 13 6.695 -2.493 -3.005 1.00 3.02 H new ATOM 0 HG SER A 13 6.239 -3.567 -5.050 1.00 3.48 H new ATOM 191 N PRO A 14 5.338 -0.326 -6.170 1.00 1.29 N ATOM 192 CA PRO A 14 4.269 -0.186 -7.170 1.00 1.35 C ATOM 193 C PRO A 14 3.259 -1.333 -7.050 1.00 1.04 C ATOM 194 O PRO A 14 2.084 -1.156 -7.298 1.00 1.38 O ATOM 195 CB PRO A 14 4.976 -0.234 -8.530 1.00 2.31 C ATOM 196 CG PRO A 14 6.504 -0.378 -8.256 1.00 2.70 C ATOM 197 CD PRO A 14 6.703 -0.369 -6.731 1.00 2.19 C ATOM 0 HA PRO A 14 3.709 0.739 -7.034 1.00 1.35 H new ATOM 0 HB2 PRO A 14 4.612 -1.073 -9.123 1.00 2.31 H new ATOM 0 HB3 PRO A 14 4.772 0.672 -9.101 1.00 2.31 H new ATOM 0 HG2 PRO A 14 6.885 -1.304 -8.687 1.00 2.70 H new ATOM 0 HG3 PRO A 14 7.055 0.440 -8.719 1.00 2.70 H new ATOM 0 HD2 PRO A 14 7.239 -1.257 -6.397 1.00 2.19 H new ATOM 0 HD3 PRO A 14 7.288 0.494 -6.414 1.00 2.19 H new ATOM 205 N ALA A 15 3.742 -2.486 -6.672 1.00 1.00 N ATOM 206 CA ALA A 15 2.820 -3.649 -6.526 1.00 0.71 C ATOM 207 C ALA A 15 1.643 -3.272 -5.624 1.00 0.38 C ATOM 208 O ALA A 15 0.643 -3.959 -5.582 1.00 0.43 O ATOM 209 CB ALA A 15 3.583 -4.819 -5.905 1.00 0.96 C ATOM 0 H ALA A 15 4.722 -2.672 -6.460 1.00 1.00 H new ATOM 0 HA ALA A 15 2.440 -3.934 -7.507 1.00 0.71 H new ATOM 0 HB1 ALA A 15 2.914 -5.673 -5.796 1.00 0.96 H new ATOM 0 HB2 ALA A 15 4.418 -5.093 -6.550 1.00 0.96 H new ATOM 0 HB3 ALA A 15 3.962 -4.527 -4.926 1.00 0.96 H new ATOM 215 N ILE A 16 1.792 -2.181 -4.923 1.00 0.41 N ATOM 216 CA ILE A 16 0.695 -1.735 -4.017 1.00 0.79 C ATOM 217 C ILE A 16 -0.555 -1.389 -4.834 1.00 0.90 C ATOM 218 O ILE A 16 -1.667 -1.558 -4.374 1.00 1.28 O ATOM 219 CB ILE A 16 1.161 -0.500 -3.243 1.00 1.10 C ATOM 220 CG1 ILE A 16 0.245 -0.294 -2.033 1.00 1.70 C ATOM 221 CG2 ILE A 16 1.082 0.726 -4.153 1.00 0.96 C ATOM 222 CD1 ILE A 16 0.525 1.078 -1.419 1.00 1.77 C ATOM 0 H ILE A 16 2.618 -1.583 -4.938 1.00 0.41 H new ATOM 0 HA ILE A 16 0.449 -2.538 -3.322 1.00 0.79 H new ATOM 0 HB ILE A 16 2.189 -0.639 -2.908 1.00 1.10 H new ATOM 0 HG12 ILE A 16 -0.800 -0.364 -2.336 1.00 1.70 H new ATOM 0 HG13 ILE A 16 0.416 -1.078 -1.295 1.00 1.70 H new ATOM 0 HG21 ILE A 16 1.413 1.608 -3.605 1.00 0.96 H new ATOM 0 HG22 ILE A 16 1.723 0.576 -5.022 1.00 0.96 H new ATOM 0 HG23 ILE A 16 0.053 0.869 -4.482 1.00 0.96 H new ATOM 0 HD11 ILE A 16 -0.124 1.230 -0.557 1.00 1.77 H new ATOM 0 HD12 ILE A 16 1.567 1.129 -1.102 1.00 1.77 H new ATOM 0 HD13 ILE A 16 0.333 1.854 -2.160 1.00 1.77 H new ATOM 234 N ARG A 17 -0.345 -0.911 -6.031 1.00 0.90 N ATOM 235 CA ARG A 17 -1.509 -0.552 -6.893 1.00 1.41 C ATOM 236 C ARG A 17 -2.180 -1.824 -7.421 1.00 1.40 C ATOM 237 O ARG A 17 -3.356 -2.042 -7.210 1.00 1.82 O ATOM 238 CB ARG A 17 -1.022 0.293 -8.070 1.00 1.68 C ATOM 239 CG ARG A 17 -0.468 1.618 -7.543 1.00 1.71 C ATOM 240 CD ARG A 17 -1.493 2.726 -7.799 1.00 3.09 C ATOM 241 NE ARG A 17 -1.036 3.982 -7.137 1.00 3.80 N ATOM 242 CZ ARG A 17 -1.557 5.122 -7.498 1.00 4.48 C ATOM 243 NH1 ARG A 17 -1.609 5.419 -8.769 1.00 4.10 N ATOM 244 NH2 ARG A 17 -2.009 5.928 -6.577 1.00 5.65 N ATOM 0 H ARG A 17 0.573 -0.754 -6.447 1.00 0.90 H new ATOM 0 HA ARG A 17 -2.232 0.015 -6.306 1.00 1.41 H new ATOM 0 HB2 ARG A 17 -0.251 -0.243 -8.623 1.00 1.68 H new ATOM 0 HB3 ARG A 17 -1.842 0.478 -8.764 1.00 1.68 H new ATOM 0 HG2 ARG A 17 -0.257 1.540 -6.476 1.00 1.71 H new ATOM 0 HG3 ARG A 17 0.474 1.855 -8.038 1.00 1.71 H new ATOM 0 HD2 ARG A 17 -1.611 2.888 -8.870 1.00 3.09 H new ATOM 0 HD3 ARG A 17 -2.469 2.431 -7.412 1.00 3.09 H new ATOM 0 HE ARG A 17 -0.323 3.950 -6.409 1.00 3.80 H new ATOM 0 HH11 ARG A 17 -1.246 4.764 -9.461 1.00 4.10 H new ATOM 0 HH12 ARG A 17 -2.013 6.306 -9.069 1.00 4.10 H new ATOM 0 HH21 ARG A 17 -1.952 5.662 -5.594 1.00 5.65 H new ATOM 0 HH22 ARG A 17 -2.420 6.824 -6.840 1.00 5.65 H new ATOM 258 N ARG A 18 -1.414 -2.635 -8.098 1.00 1.14 N ATOM 259 CA ARG A 18 -1.988 -3.898 -8.647 1.00 1.26 C ATOM 260 C ARG A 18 -2.604 -4.732 -7.519 1.00 1.05 C ATOM 261 O ARG A 18 -3.463 -5.559 -7.752 1.00 1.50 O ATOM 262 CB ARG A 18 -0.877 -4.699 -9.325 1.00 1.34 C ATOM 263 CG ARG A 18 -0.038 -3.758 -10.194 1.00 1.46 C ATOM 264 CD ARG A 18 0.248 -4.438 -11.535 1.00 1.59 C ATOM 265 NE ARG A 18 -0.995 -4.433 -12.356 1.00 3.11 N ATOM 266 CZ ARG A 18 -0.945 -4.013 -13.592 1.00 4.10 C ATOM 267 NH1 ARG A 18 0.114 -4.278 -14.306 1.00 3.81 N ATOM 268 NH2 ARG A 18 -1.959 -3.344 -14.071 1.00 5.56 N ATOM 0 H ARG A 18 -0.425 -2.481 -8.294 1.00 1.14 H new ATOM 0 HA ARG A 18 -2.766 -3.655 -9.371 1.00 1.26 H new ATOM 0 HB2 ARG A 18 -0.248 -5.179 -8.575 1.00 1.34 H new ATOM 0 HB3 ARG A 18 -1.306 -5.493 -9.936 1.00 1.34 H new ATOM 0 HG2 ARG A 18 -0.569 -2.820 -10.354 1.00 1.46 H new ATOM 0 HG3 ARG A 18 0.897 -3.513 -9.689 1.00 1.46 H new ATOM 0 HD2 ARG A 18 1.048 -3.915 -12.059 1.00 1.59 H new ATOM 0 HD3 ARG A 18 0.588 -5.461 -11.373 1.00 1.59 H new ATOM 0 HE ARG A 18 -1.877 -4.754 -11.957 1.00 3.11 H new ATOM 0 HH11 ARG A 18 0.886 -4.805 -13.897 1.00 3.81 H new ATOM 0 HH12 ARG A 18 0.170 -3.958 -15.273 1.00 3.81 H new ATOM 0 HH21 ARG A 18 -2.771 -3.158 -13.482 1.00 5.56 H new ATOM 0 HH22 ARG A 18 -1.939 -3.008 -15.034 1.00 5.56 H new ATOM 282 N LEU A 19 -2.150 -4.497 -6.317 1.00 0.44 N ATOM 283 CA LEU A 19 -2.699 -5.266 -5.162 1.00 0.29 C ATOM 284 C LEU A 19 -4.224 -5.120 -5.110 1.00 0.61 C ATOM 285 O LEU A 19 -4.887 -5.777 -4.333 1.00 1.07 O ATOM 286 CB LEU A 19 -2.086 -4.728 -3.869 1.00 0.51 C ATOM 287 CG LEU A 19 -2.231 -5.782 -2.767 1.00 0.78 C ATOM 288 CD1 LEU A 19 -0.947 -6.612 -2.692 1.00 0.93 C ATOM 289 CD2 LEU A 19 -2.457 -5.081 -1.426 1.00 1.23 C ATOM 0 H LEU A 19 -1.430 -3.813 -6.086 1.00 0.44 H new ATOM 0 HA LEU A 19 -2.451 -6.321 -5.278 1.00 0.29 H new ATOM 0 HB2 LEU A 19 -1.034 -4.488 -4.023 1.00 0.51 H new ATOM 0 HB3 LEU A 19 -2.583 -3.804 -3.573 1.00 0.51 H new ATOM 0 HG LEU A 19 -3.077 -6.432 -2.989 1.00 0.78 H new ATOM 0 HD11 LEU A 19 -1.045 -7.364 -1.909 1.00 0.93 H new ATOM 0 HD12 LEU A 19 -0.776 -7.105 -3.649 1.00 0.93 H new ATOM 0 HD13 LEU A 19 -0.104 -5.959 -2.465 1.00 0.93 H new ATOM 0 HD21 LEU A 19 -2.561 -5.827 -0.638 1.00 1.23 H new ATOM 0 HD22 LEU A 19 -1.607 -4.436 -1.205 1.00 1.23 H new ATOM 0 HD23 LEU A 19 -3.365 -4.480 -1.478 1.00 1.23 H new ATOM 301 N LEU A 20 -4.746 -4.260 -5.943 1.00 0.40 N ATOM 302 CA LEU A 20 -6.225 -4.059 -5.957 1.00 0.69 C ATOM 303 C LEU A 20 -6.870 -4.969 -7.008 1.00 0.89 C ATOM 304 O LEU A 20 -7.999 -5.394 -6.856 1.00 1.09 O ATOM 305 CB LEU A 20 -6.526 -2.598 -6.293 1.00 0.85 C ATOM 306 CG LEU A 20 -6.369 -1.750 -5.030 1.00 0.93 C ATOM 307 CD1 LEU A 20 -5.840 -0.367 -5.415 1.00 1.07 C ATOM 308 CD2 LEU A 20 -7.734 -1.596 -4.353 1.00 0.98 C ATOM 0 H LEU A 20 -4.220 -3.693 -6.608 1.00 0.40 H new ATOM 0 HA LEU A 20 -6.633 -4.307 -4.977 1.00 0.69 H new ATOM 0 HB2 LEU A 20 -5.849 -2.244 -7.070 1.00 0.85 H new ATOM 0 HB3 LEU A 20 -7.538 -2.504 -6.686 1.00 0.85 H new ATOM 0 HG LEU A 20 -5.672 -2.234 -4.346 1.00 0.93 H new ATOM 0 HD11 LEU A 20 -5.726 0.242 -4.518 1.00 1.07 H new ATOM 0 HD12 LEU A 20 -4.873 -0.471 -5.908 1.00 1.07 H new ATOM 0 HD13 LEU A 20 -6.543 0.115 -6.094 1.00 1.07 H new ATOM 0 HD21 LEU A 20 -7.627 -0.992 -3.452 1.00 0.98 H new ATOM 0 HD22 LEU A 20 -8.427 -1.107 -5.038 1.00 0.98 H new ATOM 0 HD23 LEU A 20 -8.121 -2.580 -4.087 1.00 0.98 H new ATOM 320 N ALA A 21 -6.139 -5.246 -8.053 1.00 0.88 N ATOM 321 CA ALA A 21 -6.695 -6.127 -9.124 1.00 1.17 C ATOM 322 C ALA A 21 -6.296 -7.584 -8.870 1.00 0.93 C ATOM 323 O ALA A 21 -6.910 -8.497 -9.386 1.00 1.11 O ATOM 324 CB ALA A 21 -6.144 -5.675 -10.475 1.00 1.52 C ATOM 0 H ALA A 21 -5.191 -4.906 -8.213 1.00 0.88 H new ATOM 0 HA ALA A 21 -7.783 -6.055 -9.122 1.00 1.17 H new ATOM 0 HB1 ALA A 21 -6.545 -6.313 -11.263 1.00 1.52 H new ATOM 0 HB2 ALA A 21 -6.437 -4.642 -10.660 1.00 1.52 H new ATOM 0 HB3 ALA A 21 -5.056 -5.748 -10.467 1.00 1.52 H new ATOM 330 N GLU A 22 -5.276 -7.770 -8.078 1.00 0.58 N ATOM 331 CA GLU A 22 -4.825 -9.161 -7.777 1.00 0.53 C ATOM 332 C GLU A 22 -5.840 -9.860 -6.868 1.00 0.25 C ATOM 333 O GLU A 22 -5.692 -11.024 -6.552 1.00 0.35 O ATOM 334 CB GLU A 22 -3.468 -9.106 -7.078 1.00 0.63 C ATOM 335 CG GLU A 22 -3.101 -10.505 -6.581 1.00 0.52 C ATOM 336 CD GLU A 22 -1.581 -10.613 -6.450 1.00 0.64 C ATOM 337 OE1 GLU A 22 -0.967 -9.561 -6.380 1.00 1.55 O ATOM 338 OE2 GLU A 22 -1.118 -11.742 -6.427 1.00 0.98 O ATOM 0 H GLU A 22 -4.739 -7.028 -7.629 1.00 0.58 H new ATOM 0 HA GLU A 22 -4.741 -9.721 -8.708 1.00 0.53 H new ATOM 0 HB2 GLU A 22 -2.706 -8.740 -7.766 1.00 0.63 H new ATOM 0 HB3 GLU A 22 -3.504 -8.408 -6.242 1.00 0.63 H new ATOM 0 HG2 GLU A 22 -3.575 -10.697 -5.618 1.00 0.52 H new ATOM 0 HG3 GLU A 22 -3.472 -11.259 -7.275 1.00 0.52 H new ATOM 345 N HIS A 23 -6.850 -9.131 -6.470 1.00 0.66 N ATOM 346 CA HIS A 23 -7.893 -9.728 -5.579 1.00 0.54 C ATOM 347 C HIS A 23 -9.291 -9.342 -6.072 1.00 0.56 C ATOM 348 O HIS A 23 -10.255 -9.423 -5.338 1.00 0.39 O ATOM 349 CB HIS A 23 -7.692 -9.206 -4.158 1.00 0.52 C ATOM 350 CG HIS A 23 -6.292 -9.584 -3.671 1.00 0.72 C ATOM 351 ND1 HIS A 23 -5.828 -10.750 -3.651 1.00 0.91 N ATOM 352 CD2 HIS A 23 -5.281 -8.781 -3.176 1.00 0.77 C ATOM 353 CE1 HIS A 23 -4.641 -10.766 -3.198 1.00 1.05 C ATOM 354 NE2 HIS A 23 -4.208 -9.552 -2.868 1.00 0.98 N ATOM 0 H HIS A 23 -6.999 -8.154 -6.721 1.00 0.66 H new ATOM 0 HA HIS A 23 -7.801 -10.814 -5.593 1.00 0.54 H new ATOM 0 HB2 HIS A 23 -7.817 -8.123 -4.135 1.00 0.52 H new ATOM 0 HB3 HIS A 23 -8.446 -9.628 -3.494 1.00 0.52 H new ATOM 0 HD2 HIS A 23 -5.337 -7.709 -3.054 1.00 0.77 H new ATOM 0 HE1 HIS A 23 -4.050 -11.664 -3.093 1.00 1.05 H new ATOM 0 HE2 HIS A 23 -3.305 -9.274 -2.484 1.00 0.98 H new ATOM 362 N ASN A 24 -9.369 -8.930 -7.308 1.00 0.99 N ATOM 363 CA ASN A 24 -10.695 -8.536 -7.867 1.00 1.09 C ATOM 364 C ASN A 24 -11.432 -7.614 -6.889 1.00 0.78 C ATOM 365 O ASN A 24 -12.513 -7.928 -6.433 1.00 0.75 O ATOM 366 CB ASN A 24 -11.530 -9.794 -8.106 1.00 1.27 C ATOM 367 CG ASN A 24 -10.939 -10.577 -9.280 1.00 1.42 C ATOM 368 OD1 ASN A 24 -10.786 -10.062 -10.371 1.00 1.10 O ATOM 369 ND2 ASN A 24 -10.594 -11.822 -9.101 1.00 2.62 N ATOM 0 H ASN A 24 -8.581 -8.849 -7.950 1.00 0.99 H new ATOM 0 HA ASN A 24 -10.543 -8.004 -8.806 1.00 1.09 H new ATOM 0 HB2 ASN A 24 -11.540 -10.413 -7.209 1.00 1.27 H new ATOM 0 HB3 ASN A 24 -12.564 -9.523 -8.318 1.00 1.27 H new ATOM 0 HD21 ASN A 24 -10.198 -12.358 -9.874 1.00 2.62 H new ATOM 0 HD22 ASN A 24 -10.720 -12.260 -8.188 1.00 2.62 H new ATOM 376 N LEU A 25 -10.827 -6.494 -6.590 1.00 0.65 N ATOM 377 CA LEU A 25 -11.477 -5.537 -5.644 1.00 0.38 C ATOM 378 C LEU A 25 -11.246 -4.096 -6.112 1.00 0.46 C ATOM 379 O LEU A 25 -10.272 -3.470 -5.743 1.00 0.94 O ATOM 380 CB LEU A 25 -10.875 -5.722 -4.250 1.00 0.67 C ATOM 381 CG LEU A 25 -11.654 -6.811 -3.500 1.00 0.91 C ATOM 382 CD1 LEU A 25 -10.787 -7.350 -2.362 1.00 1.30 C ATOM 383 CD2 LEU A 25 -12.941 -6.216 -2.913 1.00 0.77 C ATOM 0 H LEU A 25 -9.920 -6.202 -6.955 1.00 0.65 H new ATOM 0 HA LEU A 25 -12.549 -5.733 -5.614 1.00 0.38 H new ATOM 0 HB2 LEU A 25 -9.824 -6.000 -4.329 1.00 0.67 H new ATOM 0 HB3 LEU A 25 -10.915 -4.784 -3.697 1.00 0.67 H new ATOM 0 HG LEU A 25 -11.909 -7.616 -4.190 1.00 0.91 H new ATOM 0 HD11 LEU A 25 -11.333 -8.125 -1.824 1.00 1.30 H new ATOM 0 HD12 LEU A 25 -9.869 -7.772 -2.772 1.00 1.30 H new ATOM 0 HD13 LEU A 25 -10.539 -6.539 -1.678 1.00 1.30 H new ATOM 0 HD21 LEU A 25 -13.491 -6.992 -2.381 1.00 0.77 H new ATOM 0 HD22 LEU A 25 -12.688 -5.412 -2.222 1.00 0.77 H new ATOM 0 HD23 LEU A 25 -13.559 -5.820 -3.719 1.00 0.77 H new ATOM 395 N ASP A 26 -12.148 -3.601 -6.915 1.00 1.21 N ATOM 396 CA ASP A 26 -11.995 -2.203 -7.416 1.00 1.51 C ATOM 397 C ASP A 26 -12.101 -1.210 -6.254 1.00 1.17 C ATOM 398 O ASP A 26 -12.982 -1.312 -5.424 1.00 1.19 O ATOM 399 CB ASP A 26 -13.097 -1.916 -8.433 1.00 2.19 C ATOM 400 CG ASP A 26 -12.917 -2.829 -9.648 1.00 2.87 C ATOM 401 OD1 ASP A 26 -12.129 -2.448 -10.498 1.00 3.99 O ATOM 402 OD2 ASP A 26 -13.576 -3.855 -9.656 1.00 2.48 O ATOM 0 H ASP A 26 -12.976 -4.097 -7.244 1.00 1.21 H new ATOM 0 HA ASP A 26 -11.017 -2.093 -7.884 1.00 1.51 H new ATOM 0 HB2 ASP A 26 -14.075 -2.081 -7.982 1.00 2.19 H new ATOM 0 HB3 ASP A 26 -13.060 -0.871 -8.741 1.00 2.19 H new ATOM 407 N ALA A 27 -11.197 -0.269 -6.221 1.00 0.95 N ATOM 408 CA ALA A 27 -11.230 0.741 -5.122 1.00 0.62 C ATOM 409 C ALA A 27 -12.573 1.479 -5.122 1.00 0.68 C ATOM 410 O ALA A 27 -12.918 2.144 -4.166 1.00 0.64 O ATOM 411 CB ALA A 27 -10.097 1.744 -5.331 1.00 0.42 C ATOM 0 H ALA A 27 -10.444 -0.155 -6.899 1.00 0.95 H new ATOM 0 HA ALA A 27 -11.107 0.235 -4.165 1.00 0.62 H new ATOM 0 HB1 ALA A 27 -10.115 2.485 -4.532 1.00 0.42 H new ATOM 0 HB2 ALA A 27 -9.141 1.221 -5.319 1.00 0.42 H new ATOM 0 HB3 ALA A 27 -10.226 2.243 -6.291 1.00 0.42 H new ATOM 417 N SER A 28 -13.301 1.346 -6.197 1.00 0.86 N ATOM 418 CA SER A 28 -14.624 2.033 -6.274 1.00 0.99 C ATOM 419 C SER A 28 -15.441 1.746 -5.010 1.00 1.05 C ATOM 420 O SER A 28 -16.308 2.513 -4.640 1.00 1.18 O ATOM 421 CB SER A 28 -15.383 1.525 -7.499 1.00 1.19 C ATOM 422 OG SER A 28 -14.853 0.226 -7.721 1.00 2.36 O ATOM 0 H SER A 28 -13.042 0.798 -7.017 1.00 0.86 H new ATOM 0 HA SER A 28 -14.466 3.108 -6.356 1.00 0.99 H new ATOM 0 HB2 SER A 28 -16.457 1.491 -7.317 1.00 1.19 H new ATOM 0 HB3 SER A 28 -15.226 2.172 -8.362 1.00 1.19 H new ATOM 0 HG SER A 28 -15.292 -0.178 -8.498 1.00 2.36 H new ATOM 428 N ALA A 29 -15.147 0.644 -4.378 1.00 1.02 N ATOM 429 CA ALA A 29 -15.893 0.290 -3.135 1.00 1.07 C ATOM 430 C ALA A 29 -15.135 0.797 -1.904 1.00 0.96 C ATOM 431 O ALA A 29 -15.705 0.954 -0.842 1.00 1.02 O ATOM 432 CB ALA A 29 -16.039 -1.229 -3.055 1.00 1.16 C ATOM 0 H ALA A 29 -14.430 -0.022 -4.664 1.00 1.02 H new ATOM 0 HA ALA A 29 -16.878 0.756 -3.160 1.00 1.07 H new ATOM 0 HB1 ALA A 29 -16.583 -1.495 -2.149 1.00 1.16 H new ATOM 0 HB2 ALA A 29 -16.587 -1.588 -3.926 1.00 1.16 H new ATOM 0 HB3 ALA A 29 -15.051 -1.689 -3.033 1.00 1.16 H new ATOM 438 N ILE A 30 -13.864 1.040 -2.075 1.00 0.84 N ATOM 439 CA ILE A 30 -13.050 1.536 -0.926 1.00 0.74 C ATOM 440 C ILE A 30 -12.945 3.065 -0.976 1.00 0.77 C ATOM 441 O ILE A 30 -13.108 3.664 -2.022 1.00 0.82 O ATOM 442 CB ILE A 30 -11.643 0.925 -1.011 1.00 0.67 C ATOM 443 CG1 ILE A 30 -11.756 -0.606 -1.165 1.00 0.66 C ATOM 444 CG2 ILE A 30 -10.840 1.275 0.259 1.00 0.57 C ATOM 445 CD1 ILE A 30 -12.620 -1.188 -0.036 1.00 0.59 C ATOM 0 H ILE A 30 -13.357 0.918 -2.951 1.00 0.84 H new ATOM 0 HA ILE A 30 -13.529 1.245 0.009 1.00 0.74 H new ATOM 0 HB ILE A 30 -11.122 1.334 -1.877 1.00 0.67 H new ATOM 0 HG12 ILE A 30 -12.195 -0.851 -2.132 1.00 0.66 H new ATOM 0 HG13 ILE A 30 -10.763 -1.056 -1.143 1.00 0.66 H new ATOM 0 HG21 ILE A 30 -9.844 0.838 0.191 1.00 0.57 H new ATOM 0 HG22 ILE A 30 -10.756 2.358 0.350 1.00 0.57 H new ATOM 0 HG23 ILE A 30 -11.352 0.876 1.135 1.00 0.57 H new ATOM 0 HD11 ILE A 30 -12.693 -2.269 -0.154 1.00 0.59 H new ATOM 0 HD12 ILE A 30 -12.163 -0.958 0.927 1.00 0.59 H new ATOM 0 HD13 ILE A 30 -13.617 -0.750 -0.078 1.00 0.59 H new ATOM 457 N LYS A 31 -12.673 3.658 0.157 1.00 0.85 N ATOM 458 CA LYS A 31 -12.550 5.148 0.202 1.00 0.87 C ATOM 459 C LYS A 31 -11.073 5.554 0.266 1.00 0.95 C ATOM 460 O LYS A 31 -10.196 4.714 0.285 1.00 1.77 O ATOM 461 CB LYS A 31 -13.276 5.672 1.440 1.00 0.81 C ATOM 462 CG LYS A 31 -14.029 6.953 1.076 1.00 1.65 C ATOM 463 CD LYS A 31 -14.667 7.536 2.338 1.00 1.60 C ATOM 464 CE LYS A 31 -14.045 8.903 2.631 1.00 3.30 C ATOM 465 NZ LYS A 31 -14.228 9.820 1.469 1.00 4.30 N ATOM 0 H LYS A 31 -12.531 3.181 1.047 1.00 0.85 H new ATOM 0 HA LYS A 31 -12.994 5.573 -0.698 1.00 0.87 H new ATOM 0 HB2 LYS A 31 -13.972 4.921 1.814 1.00 0.81 H new ATOM 0 HB3 LYS A 31 -12.561 5.870 2.239 1.00 0.81 H new ATOM 0 HG2 LYS A 31 -13.346 7.677 0.631 1.00 1.65 H new ATOM 0 HG3 LYS A 31 -14.796 6.739 0.332 1.00 1.65 H new ATOM 0 HD2 LYS A 31 -15.744 7.635 2.203 1.00 1.60 H new ATOM 0 HD3 LYS A 31 -14.512 6.864 3.182 1.00 1.60 H new ATOM 0 HE2 LYS A 31 -14.505 9.336 3.519 1.00 3.30 H new ATOM 0 HE3 LYS A 31 -12.983 8.787 2.847 1.00 3.30 H new ATOM 0 HZ1 LYS A 31 -14.391 10.788 1.813 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 -13.374 9.802 0.875 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 -15.047 9.510 0.908 1.00 4.30 H new ATOM 479 N GLY A 32 -10.832 6.837 0.297 1.00 0.40 N ATOM 480 CA GLY A 32 -9.422 7.315 0.359 1.00 0.45 C ATOM 481 C GLY A 32 -9.342 8.636 1.127 1.00 0.51 C ATOM 482 O GLY A 32 -10.346 9.272 1.380 1.00 0.64 O ATOM 0 H GLY A 32 -11.543 7.568 0.282 1.00 0.40 H new ATOM 0 HA2 GLY A 32 -8.798 6.565 0.845 1.00 0.45 H new ATOM 0 HA3 GLY A 32 -9.032 7.449 -0.650 1.00 0.45 H new ATOM 486 N THR A 33 -8.145 9.023 1.480 1.00 1.46 N ATOM 487 CA THR A 33 -7.980 10.301 2.232 1.00 1.58 C ATOM 488 C THR A 33 -6.691 11.007 1.799 1.00 1.86 C ATOM 489 O THR A 33 -6.730 12.054 1.185 1.00 2.74 O ATOM 490 CB THR A 33 -7.916 9.997 3.730 1.00 1.84 C ATOM 491 OG1 THR A 33 -6.994 8.917 3.843 1.00 2.09 O ATOM 492 CG2 THR A 33 -9.244 9.450 4.248 1.00 1.71 C ATOM 0 H THR A 33 -7.282 8.516 1.283 1.00 1.46 H new ATOM 0 HA THR A 33 -8.827 10.953 2.021 1.00 1.58 H new ATOM 0 HB THR A 33 -7.656 10.900 4.282 1.00 1.84 H new ATOM 0 HG1 THR A 33 -6.899 8.665 4.785 1.00 2.09 H new ATOM 0 HG21 THR A 33 -9.162 9.245 5.315 1.00 1.71 H new ATOM 0 HG22 THR A 33 -10.031 10.185 4.079 1.00 1.71 H new ATOM 0 HG23 THR A 33 -9.489 8.529 3.720 1.00 1.71 H new ATOM 500 N GLY A 34 -5.575 10.417 2.131 1.00 1.52 N ATOM 501 CA GLY A 34 -4.278 11.040 1.748 1.00 1.66 C ATOM 502 C GLY A 34 -4.281 12.531 2.090 1.00 1.54 C ATOM 503 O GLY A 34 -5.196 13.024 2.720 1.00 1.46 O ATOM 0 H GLY A 34 -5.506 9.539 2.646 1.00 1.52 H new ATOM 0 HA2 GLY A 34 -3.460 10.542 2.269 1.00 1.66 H new ATOM 0 HA3 GLY A 34 -4.104 10.906 0.680 1.00 1.66 H new ATOM 507 N VAL A 35 -3.257 13.220 1.667 1.00 1.69 N ATOM 508 CA VAL A 35 -3.185 14.680 1.960 1.00 1.60 C ATOM 509 C VAL A 35 -4.200 15.446 1.104 1.00 1.52 C ATOM 510 O VAL A 35 -4.657 16.506 1.481 1.00 2.18 O ATOM 511 CB VAL A 35 -1.776 15.184 1.650 1.00 1.79 C ATOM 512 CG1 VAL A 35 -1.782 16.713 1.629 1.00 1.81 C ATOM 513 CG2 VAL A 35 -0.818 14.699 2.739 1.00 2.00 C ATOM 0 H VAL A 35 -2.473 12.840 1.136 1.00 1.69 H new ATOM 0 HA VAL A 35 -3.417 14.845 3.012 1.00 1.60 H new ATOM 0 HB VAL A 35 -1.454 14.804 0.680 1.00 1.79 H new ATOM 0 HG11 VAL A 35 -0.779 17.078 1.408 1.00 1.81 H new ATOM 0 HG12 VAL A 35 -2.473 17.064 0.862 1.00 1.81 H new ATOM 0 HG13 VAL A 35 -2.099 17.089 2.602 1.00 1.81 H new ATOM 0 HG21 VAL A 35 0.189 15.056 2.523 1.00 2.00 H new ATOM 0 HG22 VAL A 35 -1.140 15.086 3.706 1.00 2.00 H new ATOM 0 HG23 VAL A 35 -0.819 13.609 2.766 1.00 2.00 H new ATOM 523 N GLY A 36 -4.528 14.891 -0.033 1.00 1.62 N ATOM 524 CA GLY A 36 -5.510 15.572 -0.925 1.00 1.41 C ATOM 525 C GLY A 36 -6.412 14.546 -1.614 1.00 1.41 C ATOM 526 O GLY A 36 -6.819 14.732 -2.744 1.00 1.67 O ATOM 0 H GLY A 36 -4.162 14.004 -0.380 1.00 1.62 H new ATOM 0 HA2 GLY A 36 -6.117 16.266 -0.344 1.00 1.41 H new ATOM 0 HA3 GLY A 36 -4.981 16.161 -1.674 1.00 1.41 H new ATOM 530 N GLY A 37 -6.705 13.481 -0.919 1.00 1.14 N ATOM 531 CA GLY A 37 -7.581 12.435 -1.517 1.00 1.13 C ATOM 532 C GLY A 37 -6.737 11.340 -2.173 1.00 1.16 C ATOM 533 O GLY A 37 -7.106 10.798 -3.195 1.00 1.34 O ATOM 0 H GLY A 37 -6.379 13.291 0.029 1.00 1.14 H new ATOM 0 HA2 GLY A 37 -8.216 12.000 -0.746 1.00 1.13 H new ATOM 0 HA3 GLY A 37 -8.242 12.886 -2.257 1.00 1.13 H new ATOM 537 N ARG A 38 -5.618 11.039 -1.570 1.00 1.06 N ATOM 538 CA ARG A 38 -4.737 9.980 -2.145 1.00 1.16 C ATOM 539 C ARG A 38 -4.997 8.639 -1.449 1.00 1.07 C ATOM 540 O ARG A 38 -5.168 8.584 -0.248 1.00 0.97 O ATOM 541 CB ARG A 38 -3.277 10.383 -1.946 1.00 1.22 C ATOM 542 CG ARG A 38 -2.474 9.990 -3.187 1.00 1.74 C ATOM 543 CD ARG A 38 -0.980 10.124 -2.882 1.00 2.27 C ATOM 544 NE ARG A 38 -0.393 8.763 -2.735 1.00 3.14 N ATOM 545 CZ ARG A 38 0.809 8.531 -3.190 1.00 4.00 C ATOM 546 NH1 ARG A 38 1.027 8.634 -4.472 1.00 4.16 N ATOM 547 NH2 ARG A 38 1.750 8.204 -2.348 1.00 4.95 N ATOM 0 H ARG A 38 -5.278 11.475 -0.713 1.00 1.06 H new ATOM 0 HA ARG A 38 -4.952 9.872 -3.208 1.00 1.16 H new ATOM 0 HB2 ARG A 38 -3.204 11.457 -1.776 1.00 1.22 H new ATOM 0 HB3 ARG A 38 -2.869 9.892 -1.063 1.00 1.22 H new ATOM 0 HG2 ARG A 38 -2.708 8.966 -3.477 1.00 1.74 H new ATOM 0 HG3 ARG A 38 -2.745 10.629 -4.028 1.00 1.74 H new ATOM 0 HD2 ARG A 38 -0.479 10.666 -3.684 1.00 2.27 H new ATOM 0 HD3 ARG A 38 -0.832 10.699 -1.968 1.00 2.27 H new ATOM 0 HE ARG A 38 -0.925 8.019 -2.283 1.00 3.14 H new ATOM 0 HH11 ARG A 38 0.265 8.892 -5.100 1.00 4.16 H new ATOM 0 HH12 ARG A 38 1.959 8.457 -4.847 1.00 4.16 H new ATOM 0 HH21 ARG A 38 1.541 8.133 -1.352 1.00 4.95 H new ATOM 0 HH22 ARG A 38 2.695 8.019 -2.685 1.00 4.95 H new ATOM 561 N LEU A 39 -5.021 7.586 -2.221 1.00 1.12 N ATOM 562 CA LEU A 39 -5.269 6.243 -1.620 1.00 1.04 C ATOM 563 C LEU A 39 -4.037 5.779 -0.836 1.00 1.04 C ATOM 564 O LEU A 39 -2.917 6.048 -1.223 1.00 1.46 O ATOM 565 CB LEU A 39 -5.569 5.240 -2.737 1.00 1.28 C ATOM 566 CG LEU A 39 -6.495 4.136 -2.199 1.00 0.66 C ATOM 567 CD1 LEU A 39 -7.904 4.699 -1.961 1.00 1.05 C ATOM 568 CD2 LEU A 39 -6.575 3.007 -3.227 1.00 0.90 C ATOM 0 H LEU A 39 -4.881 7.596 -3.231 1.00 1.12 H new ATOM 0 HA LEU A 39 -6.118 6.306 -0.939 1.00 1.04 H new ATOM 0 HB2 LEU A 39 -6.041 5.747 -3.579 1.00 1.28 H new ATOM 0 HB3 LEU A 39 -4.641 4.803 -3.107 1.00 1.28 H new ATOM 0 HG LEU A 39 -6.096 3.760 -1.257 1.00 0.66 H new ATOM 0 HD11 LEU A 39 -8.552 3.909 -1.580 1.00 1.05 H new ATOM 0 HD12 LEU A 39 -7.854 5.510 -1.234 1.00 1.05 H new ATOM 0 HD13 LEU A 39 -8.308 5.078 -2.900 1.00 1.05 H new ATOM 0 HD21 LEU A 39 -7.230 2.220 -2.853 1.00 0.90 H new ATOM 0 HD22 LEU A 39 -6.973 3.396 -4.164 1.00 0.90 H new ATOM 0 HD23 LEU A 39 -5.579 2.599 -3.398 1.00 0.90 H new ATOM 580 N THR A 40 -4.277 5.094 0.254 1.00 0.70 N ATOM 581 CA THR A 40 -3.137 4.600 1.086 1.00 0.81 C ATOM 582 C THR A 40 -3.366 3.137 1.480 1.00 0.87 C ATOM 583 O THR A 40 -4.354 2.537 1.102 1.00 0.88 O ATOM 584 CB THR A 40 -3.032 5.457 2.351 1.00 0.69 C ATOM 585 OG1 THR A 40 -4.377 5.616 2.793 1.00 0.69 O ATOM 586 CG2 THR A 40 -2.542 6.868 2.036 1.00 1.05 C ATOM 0 H THR A 40 -5.206 4.857 0.602 1.00 0.70 H new ATOM 0 HA THR A 40 -2.214 4.671 0.510 1.00 0.81 H new ATOM 0 HB THR A 40 -2.351 4.988 3.062 1.00 0.69 H new ATOM 0 HG1 THR A 40 -4.391 6.158 3.609 1.00 0.69 H new ATOM 0 HG21 THR A 40 -2.480 7.446 2.958 1.00 1.05 H new ATOM 0 HG22 THR A 40 -1.556 6.816 1.574 1.00 1.05 H new ATOM 0 HG23 THR A 40 -3.239 7.351 1.351 1.00 1.05 H new ATOM 594 N ARG A 41 -2.449 2.593 2.234 1.00 0.94 N ATOM 595 CA ARG A 41 -2.599 1.170 2.660 1.00 1.04 C ATOM 596 C ARG A 41 -3.470 1.083 3.918 1.00 0.96 C ATOM 597 O ARG A 41 -3.936 0.021 4.280 1.00 1.09 O ATOM 598 CB ARG A 41 -1.216 0.591 2.957 1.00 1.28 C ATOM 599 CG ARG A 41 -1.366 -0.863 3.412 1.00 1.70 C ATOM 600 CD ARG A 41 0.005 -1.542 3.385 1.00 1.43 C ATOM 601 NE ARG A 41 -0.106 -2.886 4.018 1.00 2.08 N ATOM 602 CZ ARG A 41 0.267 -3.044 5.259 1.00 2.69 C ATOM 603 NH1 ARG A 41 -0.059 -2.135 6.136 1.00 3.35 N ATOM 604 NH2 ARG A 41 0.954 -4.106 5.581 1.00 3.11 N ATOM 0 H ARG A 41 -1.610 3.066 2.571 1.00 0.94 H new ATOM 0 HA ARG A 41 -3.077 0.603 1.861 1.00 1.04 H new ATOM 0 HB2 ARG A 41 -0.588 0.643 2.068 1.00 1.28 H new ATOM 0 HB3 ARG A 41 -0.722 1.178 3.731 1.00 1.28 H new ATOM 0 HG2 ARG A 41 -1.784 -0.901 4.418 1.00 1.70 H new ATOM 0 HG3 ARG A 41 -2.060 -1.392 2.758 1.00 1.70 H new ATOM 0 HD2 ARG A 41 0.357 -1.638 2.358 1.00 1.43 H new ATOM 0 HD3 ARG A 41 0.736 -0.934 3.918 1.00 1.43 H new ATOM 0 HE ARG A 41 -0.470 -3.676 3.486 1.00 2.08 H new ATOM 0 HH11 ARG A 41 -0.597 -1.318 5.848 1.00 3.35 H new ATOM 0 HH12 ARG A 41 0.224 -2.242 7.110 1.00 3.35 H new ATOM 0 HH21 ARG A 41 1.191 -4.796 4.868 1.00 3.11 H new ATOM 0 HH22 ARG A 41 1.254 -4.246 6.546 1.00 3.11 H new ATOM 618 N GLU A 42 -3.671 2.203 4.556 1.00 0.82 N ATOM 619 CA GLU A 42 -4.507 2.202 5.792 1.00 0.91 C ATOM 620 C GLU A 42 -5.994 2.269 5.426 1.00 0.77 C ATOM 621 O GLU A 42 -6.834 2.480 6.279 1.00 1.03 O ATOM 622 CB GLU A 42 -4.137 3.413 6.647 1.00 0.96 C ATOM 623 CG GLU A 42 -3.083 2.999 7.675 1.00 1.10 C ATOM 624 CD GLU A 42 -1.938 2.276 6.961 1.00 0.96 C ATOM 625 OE1 GLU A 42 -1.380 2.895 6.069 1.00 1.73 O ATOM 626 OE2 GLU A 42 -1.685 1.148 7.348 1.00 2.12 O ATOM 0 H GLU A 42 -3.297 3.111 4.280 1.00 0.82 H new ATOM 0 HA GLU A 42 -4.323 1.283 6.349 1.00 0.91 H new ATOM 0 HB2 GLU A 42 -3.752 4.215 6.016 1.00 0.96 H new ATOM 0 HB3 GLU A 42 -5.022 3.801 7.152 1.00 0.96 H new ATOM 0 HG2 GLU A 42 -2.704 3.877 8.198 1.00 1.10 H new ATOM 0 HG3 GLU A 42 -3.528 2.347 8.427 1.00 1.10 H new ATOM 633 N ASP A 43 -6.282 2.090 4.161 1.00 0.42 N ATOM 634 CA ASP A 43 -7.707 2.136 3.706 1.00 0.27 C ATOM 635 C ASP A 43 -8.027 0.907 2.848 1.00 0.38 C ATOM 636 O ASP A 43 -9.149 0.444 2.817 1.00 0.72 O ATOM 637 CB ASP A 43 -7.927 3.403 2.881 1.00 0.43 C ATOM 638 CG ASP A 43 -8.169 4.584 3.823 1.00 0.68 C ATOM 639 OD1 ASP A 43 -7.430 4.665 4.792 1.00 1.23 O ATOM 640 OD2 ASP A 43 -9.079 5.338 3.522 1.00 1.70 O ATOM 0 H ASP A 43 -5.596 1.915 3.426 1.00 0.42 H new ATOM 0 HA ASP A 43 -8.363 2.140 4.577 1.00 0.27 H new ATOM 0 HB2 ASP A 43 -7.058 3.597 2.252 1.00 0.43 H new ATOM 0 HB3 ASP A 43 -8.780 3.274 2.215 1.00 0.43 H new ATOM 645 N VAL A 44 -7.031 0.407 2.169 1.00 0.46 N ATOM 646 CA VAL A 44 -7.259 -0.789 1.307 1.00 0.70 C ATOM 647 C VAL A 44 -6.891 -2.068 2.068 1.00 0.71 C ATOM 648 O VAL A 44 -7.323 -3.148 1.717 1.00 1.00 O ATOM 649 CB VAL A 44 -6.390 -0.675 0.055 1.00 0.97 C ATOM 650 CG1 VAL A 44 -6.555 -1.939 -0.790 1.00 1.23 C ATOM 651 CG2 VAL A 44 -6.841 0.539 -0.761 1.00 0.86 C ATOM 0 H VAL A 44 -6.078 0.770 2.173 1.00 0.46 H new ATOM 0 HA VAL A 44 -8.312 -0.835 1.028 1.00 0.70 H new ATOM 0 HB VAL A 44 -5.345 -0.559 0.342 1.00 0.97 H new ATOM 0 HG11 VAL A 44 -5.937 -1.862 -1.684 1.00 1.23 H new ATOM 0 HG12 VAL A 44 -6.246 -2.808 -0.209 1.00 1.23 H new ATOM 0 HG13 VAL A 44 -7.600 -2.049 -1.080 1.00 1.23 H new ATOM 0 HG21 VAL A 44 -6.224 0.625 -1.656 1.00 0.86 H new ATOM 0 HG22 VAL A 44 -7.885 0.416 -1.050 1.00 0.86 H new ATOM 0 HG23 VAL A 44 -6.735 1.442 -0.159 1.00 0.86 H new ATOM 661 N GLU A 45 -6.100 -1.916 3.095 1.00 0.45 N ATOM 662 CA GLU A 45 -5.695 -3.113 3.890 1.00 0.46 C ATOM 663 C GLU A 45 -6.835 -3.542 4.819 1.00 0.43 C ATOM 664 O GLU A 45 -7.227 -4.693 4.834 1.00 0.52 O ATOM 665 CB GLU A 45 -4.463 -2.766 4.723 1.00 0.48 C ATOM 666 CG GLU A 45 -4.069 -3.980 5.567 1.00 0.49 C ATOM 667 CD GLU A 45 -2.546 -4.022 5.715 1.00 1.30 C ATOM 668 OE1 GLU A 45 -1.921 -4.452 4.759 1.00 2.49 O ATOM 669 OE2 GLU A 45 -2.095 -3.621 6.775 1.00 1.38 O ATOM 0 H GLU A 45 -5.720 -1.026 3.416 1.00 0.45 H new ATOM 0 HA GLU A 45 -5.466 -3.934 3.211 1.00 0.46 H new ATOM 0 HB2 GLU A 45 -3.638 -2.478 4.072 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -4.673 -1.913 5.368 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -4.540 -3.923 6.549 1.00 0.49 H new ATOM 0 HG3 GLU A 45 -4.425 -4.896 5.096 1.00 0.49 H new ATOM 676 N LYS A 46 -7.344 -2.607 5.574 1.00 0.44 N ATOM 677 CA LYS A 46 -8.460 -2.945 6.507 1.00 0.42 C ATOM 678 C LYS A 46 -9.503 -3.807 5.791 1.00 0.58 C ATOM 679 O LYS A 46 -10.209 -4.577 6.411 1.00 1.15 O ATOM 680 CB LYS A 46 -9.114 -1.651 6.993 1.00 0.29 C ATOM 681 CG LYS A 46 -8.053 -0.771 7.656 1.00 1.43 C ATOM 682 CD LYS A 46 -8.718 0.097 8.725 1.00 1.08 C ATOM 683 CE LYS A 46 -7.740 1.186 9.168 1.00 2.53 C ATOM 684 NZ LYS A 46 -6.365 0.628 9.306 1.00 3.41 N ATOM 0 H LYS A 46 -7.041 -1.633 5.587 1.00 0.44 H new ATOM 0 HA LYS A 46 -8.064 -3.503 7.355 1.00 0.42 H new ATOM 0 HB2 LYS A 46 -9.570 -1.123 6.156 1.00 0.29 H new ATOM 0 HB3 LYS A 46 -9.912 -1.876 7.701 1.00 0.29 H new ATOM 0 HG2 LYS A 46 -7.277 -1.391 8.105 1.00 1.43 H new ATOM 0 HG3 LYS A 46 -7.567 -0.142 6.910 1.00 1.43 H new ATOM 0 HD2 LYS A 46 -9.628 0.548 8.330 1.00 1.08 H new ATOM 0 HD3 LYS A 46 -9.010 -0.515 9.578 1.00 1.08 H new ATOM 0 HE2 LYS A 46 -7.738 1.999 8.441 1.00 2.53 H new ATOM 0 HE3 LYS A 46 -8.064 1.609 10.119 1.00 2.53 H new ATOM 0 HZ1 LYS A 46 -5.801 1.244 9.926 1.00 3.41 H new ATOM 0 HZ2 LYS A 46 -6.417 -0.325 9.719 1.00 3.41 H new ATOM 0 HZ3 LYS A 46 -5.916 0.575 8.369 1.00 3.41 H new ATOM 698 N HIS A 47 -9.578 -3.657 4.496 1.00 0.39 N ATOM 699 CA HIS A 47 -10.567 -4.461 3.722 1.00 0.42 C ATOM 700 C HIS A 47 -10.084 -5.908 3.589 1.00 0.58 C ATOM 701 O HIS A 47 -10.801 -6.838 3.900 1.00 0.89 O ATOM 702 CB HIS A 47 -10.728 -3.847 2.331 1.00 0.50 C ATOM 703 CG HIS A 47 -12.099 -4.219 1.768 1.00 0.51 C ATOM 704 ND1 HIS A 47 -13.191 -3.742 2.160 1.00 0.46 N ATOM 705 CD2 HIS A 47 -12.429 -5.106 0.760 1.00 0.59 C ATOM 706 CE1 HIS A 47 -14.168 -4.232 1.511 1.00 0.52 C ATOM 707 NE2 HIS A 47 -13.775 -5.113 0.595 1.00 0.60 N ATOM 0 H HIS A 47 -9.004 -3.019 3.945 1.00 0.39 H new ATOM 0 HA HIS A 47 -11.523 -4.456 4.245 1.00 0.42 H new ATOM 0 HB2 HIS A 47 -10.627 -2.763 2.386 1.00 0.50 H new ATOM 0 HB3 HIS A 47 -9.941 -4.207 1.669 1.00 0.50 H new ATOM 0 HD2 HIS A 47 -11.726 -5.699 0.194 1.00 0.59 H new ATOM 0 HE1 HIS A 47 -15.200 -3.964 1.684 1.00 0.52 H new ATOM 0 HE2 HIS A 47 -14.339 -5.653 -0.061 1.00 0.60 H new ATOM 715 N LEU A 48 -8.872 -6.068 3.129 1.00 0.66 N ATOM 716 CA LEU A 48 -8.323 -7.446 2.970 1.00 0.77 C ATOM 717 C LEU A 48 -7.875 -7.996 4.328 1.00 1.53 C ATOM 718 O LEU A 48 -6.821 -8.588 4.444 1.00 2.62 O ATOM 719 CB LEU A 48 -7.128 -7.401 2.019 1.00 0.97 C ATOM 720 CG LEU A 48 -7.636 -7.267 0.581 1.00 0.88 C ATOM 721 CD1 LEU A 48 -6.626 -6.460 -0.236 1.00 1.62 C ATOM 722 CD2 LEU A 48 -7.782 -8.660 -0.032 1.00 0.69 C ATOM 0 H LEU A 48 -8.243 -5.312 2.859 1.00 0.66 H new ATOM 0 HA LEU A 48 -9.097 -8.097 2.564 1.00 0.77 H new ATOM 0 HB2 LEU A 48 -6.480 -6.561 2.269 1.00 0.97 H new ATOM 0 HB3 LEU A 48 -6.530 -8.306 2.124 1.00 0.97 H new ATOM 0 HG LEU A 48 -8.601 -6.760 0.577 1.00 0.88 H new ATOM 0 HD11 LEU A 48 -6.983 -6.362 -1.261 1.00 1.62 H new ATOM 0 HD12 LEU A 48 -6.510 -5.470 0.204 1.00 1.62 H new ATOM 0 HD13 LEU A 48 -5.664 -6.973 -0.234 1.00 1.62 H new ATOM 0 HD21 LEU A 48 -8.144 -8.571 -1.056 1.00 0.69 H new ATOM 0 HD22 LEU A 48 -6.814 -9.161 -0.031 1.00 0.69 H new ATOM 0 HD23 LEU A 48 -8.493 -9.243 0.554 1.00 0.69 H new