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 18:sc= 0.74 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -3.62! C(o=-3.6!,f=-3.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.755! USER MOD Single : A 46 LYS NZ :NH3+ -161:sc= -0.199 (180deg=-0.778) USER MOD Single : A 47 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.192 -3.126 -1.786 1.00 4.16 N ATOM 181 CA SER A 13 6.070 -2.761 -2.938 1.00 2.94 C ATOM 182 C SER A 13 5.304 -1.842 -3.907 1.00 1.86 C ATOM 183 O SER A 13 4.100 -1.728 -3.826 1.00 2.00 O ATOM 184 CB SER A 13 6.482 -4.046 -3.656 1.00 3.80 C ATOM 185 OG SER A 13 5.821 -5.075 -2.933 1.00 3.82 O ATOM 0 HA SER A 13 6.954 -2.232 -2.583 1.00 2.94 H new ATOM 0 HB2 SER A 13 6.175 -4.034 -4.702 1.00 3.80 H new ATOM 0 HB3 SER A 13 7.564 -4.181 -3.642 1.00 3.80 H new ATOM 0 HG SER A 13 5.094 -4.687 -2.402 1.00 3.82 H new ATOM 191 N PRO A 14 6.027 -1.196 -4.811 1.00 0.93 N ATOM 192 CA PRO A 14 5.399 -0.298 -5.787 1.00 0.59 C ATOM 193 C PRO A 14 4.255 -1.011 -6.513 1.00 0.60 C ATOM 194 O PRO A 14 3.334 -0.381 -6.996 1.00 1.17 O ATOM 195 CB PRO A 14 6.516 0.084 -6.764 1.00 1.12 C ATOM 196 CG PRO A 14 7.843 -0.521 -6.212 1.00 0.94 C ATOM 197 CD PRO A 14 7.492 -1.317 -4.939 1.00 1.00 C ATOM 0 HA PRO A 14 4.964 0.582 -5.313 1.00 0.59 H new ATOM 0 HB2 PRO A 14 6.303 -0.302 -7.761 1.00 1.12 H new ATOM 0 HB3 PRO A 14 6.595 1.168 -6.852 1.00 1.12 H new ATOM 0 HG2 PRO A 14 8.307 -1.170 -6.955 1.00 0.94 H new ATOM 0 HG3 PRO A 14 8.560 0.268 -5.986 1.00 0.94 H new ATOM 0 HD2 PRO A 14 7.797 -2.360 -5.028 1.00 1.00 H new ATOM 0 HD3 PRO A 14 8.000 -0.910 -4.065 1.00 1.00 H new ATOM 205 N ALA A 15 4.336 -2.313 -6.574 1.00 0.98 N ATOM 206 CA ALA A 15 3.253 -3.079 -7.251 1.00 1.48 C ATOM 207 C ALA A 15 1.938 -2.879 -6.495 1.00 1.08 C ATOM 208 O ALA A 15 0.904 -3.383 -6.887 1.00 1.29 O ATOM 209 CB ALA A 15 3.618 -4.563 -7.262 1.00 2.25 C ATOM 0 H ALA A 15 5.096 -2.873 -6.189 1.00 0.98 H new ATOM 0 HA ALA A 15 3.137 -2.724 -8.275 1.00 1.48 H new ATOM 0 HB1 ALA A 15 2.828 -5.128 -7.757 1.00 2.25 H new ATOM 0 HB2 ALA A 15 4.556 -4.703 -7.800 1.00 2.25 H new ATOM 0 HB3 ALA A 15 3.731 -4.918 -6.237 1.00 2.25 H new ATOM 215 N ILE A 16 2.012 -2.139 -5.420 1.00 0.71 N ATOM 216 CA ILE A 16 0.784 -1.882 -4.615 1.00 0.77 C ATOM 217 C ILE A 16 -0.367 -1.473 -5.540 1.00 0.40 C ATOM 218 O ILE A 16 -1.523 -1.634 -5.206 1.00 0.65 O ATOM 219 CB ILE A 16 1.075 -0.756 -3.615 1.00 1.04 C ATOM 220 CG1 ILE A 16 -0.076 -0.663 -2.604 1.00 1.45 C ATOM 221 CG2 ILE A 16 1.195 0.569 -4.368 1.00 0.88 C ATOM 222 CD1 ILE A 16 0.071 0.625 -1.791 1.00 1.61 C ATOM 0 H ILE A 16 2.865 -1.704 -5.067 1.00 0.71 H new ATOM 0 HA ILE A 16 0.498 -2.786 -4.078 1.00 0.77 H new ATOM 0 HB ILE A 16 2.007 -0.965 -3.089 1.00 1.04 H new ATOM 0 HG12 ILE A 16 -1.034 -0.672 -3.124 1.00 1.45 H new ATOM 0 HG13 ILE A 16 -0.065 -1.529 -1.942 1.00 1.45 H new ATOM 0 HG21 ILE A 16 1.402 1.372 -3.661 1.00 0.88 H new ATOM 0 HG22 ILE A 16 2.008 0.504 -5.091 1.00 0.88 H new ATOM 0 HG23 ILE A 16 0.261 0.777 -4.890 1.00 0.88 H new ATOM 0 HD11 ILE A 16 -0.744 0.696 -1.071 1.00 1.61 H new ATOM 0 HD12 ILE A 16 1.023 0.614 -1.261 1.00 1.61 H new ATOM 0 HD13 ILE A 16 0.039 1.484 -2.461 1.00 1.61 H new ATOM 234 N ARG A 17 -0.022 -0.956 -6.686 1.00 0.24 N ATOM 235 CA ARG A 17 -1.080 -0.536 -7.648 1.00 0.68 C ATOM 236 C ARG A 17 -1.808 -1.770 -8.194 1.00 0.79 C ATOM 237 O ARG A 17 -3.010 -1.758 -8.373 1.00 1.00 O ATOM 238 CB ARG A 17 -0.433 0.227 -8.802 1.00 0.91 C ATOM 239 CG ARG A 17 0.020 1.602 -8.304 1.00 0.96 C ATOM 240 CD ARG A 17 0.625 2.384 -9.473 1.00 0.95 C ATOM 241 NE ARG A 17 1.068 3.721 -8.986 1.00 1.97 N ATOM 242 CZ ARG A 17 1.022 4.745 -9.795 1.00 2.37 C ATOM 243 NH1 ARG A 17 -0.050 4.934 -10.513 1.00 2.45 N ATOM 244 NH2 ARG A 17 2.052 5.545 -9.858 1.00 3.17 N ATOM 0 H ARG A 17 0.938 -0.807 -6.997 1.00 0.24 H new ATOM 0 HA ARG A 17 -1.799 0.105 -7.139 1.00 0.68 H new ATOM 0 HB2 ARG A 17 0.419 -0.331 -9.191 1.00 0.91 H new ATOM 0 HB3 ARG A 17 -1.142 0.339 -9.622 1.00 0.91 H new ATOM 0 HG2 ARG A 17 -0.825 2.147 -7.884 1.00 0.96 H new ATOM 0 HG3 ARG A 17 0.754 1.490 -7.506 1.00 0.96 H new ATOM 0 HD2 ARG A 17 1.469 1.838 -9.894 1.00 0.95 H new ATOM 0 HD3 ARG A 17 -0.110 2.498 -10.270 1.00 0.95 H new ATOM 0 HE ARG A 17 1.404 3.835 -8.030 1.00 1.97 H new ATOM 0 HH11 ARG A 17 -0.835 4.287 -10.437 1.00 2.45 H new ATOM 0 HH12 ARG A 17 -0.103 5.729 -11.150 1.00 2.45 H new ATOM 0 HH21 ARG A 17 2.874 5.365 -9.281 1.00 3.17 H new ATOM 0 HH22 ARG A 17 2.035 6.350 -10.484 1.00 3.17 H new ATOM 258 N ARG A 18 -1.059 -2.809 -8.448 1.00 0.73 N ATOM 259 CA ARG A 18 -1.686 -4.055 -8.978 1.00 0.95 C ATOM 260 C ARG A 18 -2.419 -4.791 -7.852 1.00 0.89 C ATOM 261 O ARG A 18 -3.284 -5.608 -8.100 1.00 1.39 O ATOM 262 CB ARG A 18 -0.594 -4.959 -9.553 1.00 1.03 C ATOM 263 CG ARG A 18 -0.157 -4.424 -10.926 1.00 1.26 C ATOM 264 CD ARG A 18 -1.277 -4.634 -11.958 1.00 2.90 C ATOM 265 NE ARG A 18 -0.703 -5.288 -13.166 1.00 3.00 N ATOM 266 CZ ARG A 18 -0.265 -6.516 -13.083 1.00 2.82 C ATOM 267 NH1 ARG A 18 -1.120 -7.498 -13.166 1.00 3.81 N ATOM 268 NH2 ARG A 18 1.014 -6.719 -12.921 1.00 2.00 N ATOM 0 H ARG A 18 -0.049 -2.850 -8.313 1.00 0.73 H new ATOM 0 HA ARG A 18 -2.402 -3.797 -9.758 1.00 0.95 H new ATOM 0 HB2 ARG A 18 0.259 -4.993 -8.876 1.00 1.03 H new ATOM 0 HB3 ARG A 18 -0.965 -5.979 -9.650 1.00 1.03 H new ATOM 0 HG2 ARG A 18 0.085 -3.364 -10.851 1.00 1.26 H new ATOM 0 HG3 ARG A 18 0.749 -4.935 -11.252 1.00 1.26 H new ATOM 0 HD2 ARG A 18 -2.069 -5.252 -11.535 1.00 2.90 H new ATOM 0 HD3 ARG A 18 -1.728 -3.678 -12.225 1.00 2.90 H new ATOM 0 HE ARG A 18 -0.652 -4.782 -14.050 1.00 3.00 H new ATOM 0 HH11 ARG A 18 -2.113 -7.301 -13.294 1.00 3.81 H new ATOM 0 HH12 ARG A 18 -0.796 -8.463 -13.103 1.00 3.81 H new ATOM 0 HH21 ARG A 18 1.653 -5.926 -12.861 1.00 2.00 H new ATOM 0 HH22 ARG A 18 1.375 -7.671 -12.854 1.00 2.00 H new ATOM 282 N LEU A 19 -2.052 -4.488 -6.637 1.00 0.30 N ATOM 283 CA LEU A 19 -2.716 -5.157 -5.481 1.00 0.21 C ATOM 284 C LEU A 19 -4.240 -5.090 -5.645 1.00 0.29 C ATOM 285 O LEU A 19 -4.946 -6.009 -5.281 1.00 0.33 O ATOM 286 CB LEU A 19 -2.305 -4.443 -4.189 1.00 0.08 C ATOM 287 CG LEU A 19 -2.782 -5.257 -2.979 1.00 0.18 C ATOM 288 CD1 LEU A 19 -1.642 -6.152 -2.490 1.00 0.37 C ATOM 289 CD2 LEU A 19 -3.185 -4.298 -1.856 1.00 0.15 C ATOM 0 H LEU A 19 -1.327 -3.812 -6.395 1.00 0.30 H new ATOM 0 HA LEU A 19 -2.411 -6.202 -5.439 1.00 0.21 H new ATOM 0 HB2 LEU A 19 -1.222 -4.323 -4.156 1.00 0.08 H new ATOM 0 HB3 LEU A 19 -2.737 -3.443 -4.161 1.00 0.08 H new ATOM 0 HG LEU A 19 -3.635 -5.872 -3.264 1.00 0.18 H new ATOM 0 HD11 LEU A 19 -1.978 -6.732 -1.630 1.00 0.37 H new ATOM 0 HD12 LEU A 19 -1.343 -6.829 -3.290 1.00 0.37 H new ATOM 0 HD13 LEU A 19 -0.792 -5.534 -2.201 1.00 0.37 H new ATOM 0 HD21 LEU A 19 -3.525 -4.871 -0.993 1.00 0.15 H new ATOM 0 HD22 LEU A 19 -2.327 -3.689 -1.572 1.00 0.15 H new ATOM 0 HD23 LEU A 19 -3.991 -3.651 -2.202 1.00 0.15 H new ATOM 301 N LEU A 20 -4.711 -4.003 -6.192 1.00 0.36 N ATOM 302 CA LEU A 20 -6.184 -3.861 -6.387 1.00 0.50 C ATOM 303 C LEU A 20 -6.678 -4.873 -7.425 1.00 0.60 C ATOM 304 O LEU A 20 -7.810 -5.311 -7.380 1.00 0.74 O ATOM 305 CB LEU A 20 -6.489 -2.444 -6.870 1.00 0.52 C ATOM 306 CG LEU A 20 -6.223 -1.457 -5.731 1.00 0.53 C ATOM 307 CD1 LEU A 20 -5.767 -0.121 -6.319 1.00 0.52 C ATOM 308 CD2 LEU A 20 -7.515 -1.243 -4.938 1.00 0.74 C ATOM 0 H LEU A 20 -4.148 -3.214 -6.510 1.00 0.36 H new ATOM 0 HA LEU A 20 -6.693 -4.049 -5.442 1.00 0.50 H new ATOM 0 HB2 LEU A 20 -5.868 -2.199 -7.732 1.00 0.52 H new ATOM 0 HB3 LEU A 20 -7.527 -2.373 -7.194 1.00 0.52 H new ATOM 0 HG LEU A 20 -5.449 -1.853 -5.074 1.00 0.53 H new ATOM 0 HD11 LEU A 20 -5.576 0.586 -5.511 1.00 0.52 H new ATOM 0 HD12 LEU A 20 -4.853 -0.270 -6.895 1.00 0.52 H new ATOM 0 HD13 LEU A 20 -6.546 0.275 -6.971 1.00 0.52 H new ATOM 0 HD21 LEU A 20 -7.331 -0.541 -4.125 1.00 0.74 H new ATOM 0 HD22 LEU A 20 -8.284 -0.841 -5.597 1.00 0.74 H new ATOM 0 HD23 LEU A 20 -7.851 -2.195 -4.526 1.00 0.74 H new ATOM 320 N ALA A 21 -5.815 -5.221 -8.340 1.00 0.53 N ATOM 321 CA ALA A 21 -6.216 -6.205 -9.389 1.00 0.65 C ATOM 322 C ALA A 21 -5.907 -7.631 -8.921 1.00 0.57 C ATOM 323 O ALA A 21 -6.480 -8.585 -9.411 1.00 0.69 O ATOM 324 CB ALA A 21 -5.442 -5.909 -10.672 1.00 0.78 C ATOM 0 H ALA A 21 -4.859 -4.872 -8.408 1.00 0.53 H new ATOM 0 HA ALA A 21 -7.287 -6.120 -9.573 1.00 0.65 H new ATOM 0 HB1 ALA A 21 -5.729 -6.624 -11.443 1.00 0.78 H new ATOM 0 HB2 ALA A 21 -5.671 -4.898 -11.010 1.00 0.78 H new ATOM 0 HB3 ALA A 21 -4.372 -5.993 -10.479 1.00 0.78 H new ATOM 330 N GLU A 22 -5.006 -7.748 -7.983 1.00 0.40 N ATOM 331 CA GLU A 22 -4.652 -9.106 -7.474 1.00 0.34 C ATOM 332 C GLU A 22 -5.836 -9.710 -6.712 1.00 0.24 C ATOM 333 O GLU A 22 -6.161 -10.868 -6.883 1.00 0.32 O ATOM 334 CB GLU A 22 -3.448 -8.992 -6.539 1.00 0.34 C ATOM 335 CG GLU A 22 -2.800 -10.369 -6.382 1.00 0.38 C ATOM 336 CD GLU A 22 -1.590 -10.468 -7.312 1.00 1.41 C ATOM 337 OE1 GLU A 22 -0.696 -9.659 -7.126 1.00 2.05 O ATOM 338 OE2 GLU A 22 -1.627 -11.347 -8.157 1.00 2.24 O ATOM 0 H GLU A 22 -4.504 -6.972 -7.551 1.00 0.40 H new ATOM 0 HA GLU A 22 -4.408 -9.753 -8.316 1.00 0.34 H new ATOM 0 HB2 GLU A 22 -2.726 -8.281 -6.941 1.00 0.34 H new ATOM 0 HB3 GLU A 22 -3.762 -8.612 -5.567 1.00 0.34 H new ATOM 0 HG2 GLU A 22 -2.492 -10.523 -5.348 1.00 0.38 H new ATOM 0 HG3 GLU A 22 -3.520 -11.152 -6.619 1.00 0.38 H new ATOM 345 N HIS A 23 -6.457 -8.906 -5.888 1.00 0.19 N ATOM 346 CA HIS A 23 -7.625 -9.411 -5.105 1.00 0.13 C ATOM 347 C HIS A 23 -8.934 -8.961 -5.763 1.00 0.20 C ATOM 348 O HIS A 23 -9.969 -8.933 -5.127 1.00 0.58 O ATOM 349 CB HIS A 23 -7.552 -8.852 -3.685 1.00 0.18 C ATOM 350 CG HIS A 23 -6.173 -9.147 -3.094 1.00 0.23 C ATOM 351 ND1 HIS A 23 -5.652 -10.285 -3.016 1.00 0.21 N ATOM 352 CD2 HIS A 23 -5.245 -8.283 -2.543 1.00 0.38 C ATOM 353 CE1 HIS A 23 -4.501 -10.230 -2.478 1.00 0.30 C ATOM 354 NE2 HIS A 23 -4.158 -8.989 -2.143 1.00 0.39 N ATOM 0 H HIS A 23 -6.209 -7.930 -5.724 1.00 0.19 H new ATOM 0 HA HIS A 23 -7.598 -10.500 -5.079 1.00 0.13 H new ATOM 0 HB2 HIS A 23 -7.733 -7.777 -3.696 1.00 0.18 H new ATOM 0 HB3 HIS A 23 -8.329 -9.300 -3.065 1.00 0.18 H new ATOM 0 HD2 HIS A 23 -5.366 -7.214 -2.446 1.00 0.38 H new ATOM 0 HE1 HIS A 23 -3.873 -11.093 -2.312 1.00 0.30 H new ATOM 0 HE2 HIS A 23 -3.301 -8.656 -1.701 1.00 0.39 H new ATOM 362 N ASN A 24 -8.850 -8.621 -7.026 1.00 0.36 N ATOM 363 CA ASN A 24 -10.072 -8.163 -7.763 1.00 0.39 C ATOM 364 C ASN A 24 -10.941 -7.275 -6.867 1.00 0.20 C ATOM 365 O ASN A 24 -12.153 -7.366 -6.888 1.00 0.43 O ATOM 366 CB ASN A 24 -10.877 -9.383 -8.216 1.00 0.51 C ATOM 367 CG ASN A 24 -11.167 -10.282 -7.013 1.00 2.55 C ATOM 368 OD1 ASN A 24 -12.014 -9.987 -6.193 1.00 3.66 O ATOM 369 ND2 ASN A 24 -10.489 -11.389 -6.871 1.00 3.52 N ATOM 0 H ASN A 24 -7.992 -8.640 -7.578 1.00 0.36 H new ATOM 0 HA ASN A 24 -9.763 -7.581 -8.631 1.00 0.39 H new ATOM 0 HB2 ASN A 24 -11.811 -9.064 -8.678 1.00 0.51 H new ATOM 0 HB3 ASN A 24 -10.321 -9.938 -8.972 1.00 0.51 H new ATOM 0 HD21 ASN A 24 -10.672 -12.000 -6.075 1.00 3.52 H new ATOM 0 HD22 ASN A 24 -9.777 -11.642 -7.556 1.00 3.52 H new ATOM 376 N LEU A 25 -10.301 -6.436 -6.099 1.00 0.49 N ATOM 377 CA LEU A 25 -11.070 -5.533 -5.191 1.00 0.47 C ATOM 378 C LEU A 25 -11.221 -4.148 -5.830 1.00 0.52 C ATOM 379 O LEU A 25 -10.245 -3.487 -6.122 1.00 0.70 O ATOM 380 CB LEU A 25 -10.320 -5.404 -3.864 1.00 0.55 C ATOM 381 CG LEU A 25 -10.795 -6.501 -2.898 1.00 0.46 C ATOM 382 CD1 LEU A 25 -9.868 -6.531 -1.681 1.00 0.56 C ATOM 383 CD2 LEU A 25 -12.228 -6.206 -2.429 1.00 0.29 C ATOM 0 H LEU A 25 -9.287 -6.336 -6.059 1.00 0.49 H new ATOM 0 HA LEU A 25 -12.061 -5.952 -5.019 1.00 0.47 H new ATOM 0 HB2 LEU A 25 -9.246 -5.491 -4.031 1.00 0.55 H new ATOM 0 HB3 LEU A 25 -10.496 -4.420 -3.429 1.00 0.55 H new ATOM 0 HG LEU A 25 -10.776 -7.463 -3.410 1.00 0.46 H new ATOM 0 HD11 LEU A 25 -10.199 -7.307 -0.991 1.00 0.56 H new ATOM 0 HD12 LEU A 25 -8.849 -6.744 -2.005 1.00 0.56 H new ATOM 0 HD13 LEU A 25 -9.895 -5.564 -1.179 1.00 0.56 H new ATOM 0 HD21 LEU A 25 -12.555 -6.989 -1.745 1.00 0.29 H new ATOM 0 HD22 LEU A 25 -12.253 -5.244 -1.918 1.00 0.29 H new ATOM 0 HD23 LEU A 25 -12.894 -6.176 -3.291 1.00 0.29 H new ATOM 395 N ASP A 26 -12.444 -3.741 -6.033 1.00 0.48 N ATOM 396 CA ASP A 26 -12.677 -2.403 -6.652 1.00 0.58 C ATOM 397 C ASP A 26 -12.534 -1.300 -5.598 1.00 0.49 C ATOM 398 O ASP A 26 -13.349 -1.182 -4.705 1.00 0.40 O ATOM 399 CB ASP A 26 -14.084 -2.363 -7.245 1.00 0.69 C ATOM 400 CG ASP A 26 -14.008 -2.645 -8.746 1.00 1.48 C ATOM 401 OD1 ASP A 26 -13.448 -1.803 -9.427 1.00 2.36 O ATOM 402 OD2 ASP A 26 -14.514 -3.688 -9.127 1.00 1.83 O ATOM 0 H ASP A 26 -13.285 -4.270 -5.800 1.00 0.48 H new ATOM 0 HA ASP A 26 -11.939 -2.238 -7.437 1.00 0.58 H new ATOM 0 HB2 ASP A 26 -14.718 -3.102 -6.756 1.00 0.69 H new ATOM 0 HB3 ASP A 26 -14.538 -1.388 -7.069 1.00 0.69 H new ATOM 407 N ALA A 27 -11.500 -0.514 -5.725 1.00 0.55 N ATOM 408 CA ALA A 27 -11.288 0.586 -4.740 1.00 0.47 C ATOM 409 C ALA A 27 -12.526 1.486 -4.680 1.00 0.46 C ATOM 410 O ALA A 27 -12.754 2.168 -3.701 1.00 0.43 O ATOM 411 CB ALA A 27 -10.076 1.414 -5.165 1.00 0.46 C ATOM 0 H ALA A 27 -10.798 -0.584 -6.461 1.00 0.55 H new ATOM 0 HA ALA A 27 -11.116 0.156 -3.753 1.00 0.47 H new ATOM 0 HB1 ALA A 27 -9.916 2.220 -4.448 1.00 0.46 H new ATOM 0 HB2 ALA A 27 -9.193 0.776 -5.197 1.00 0.46 H new ATOM 0 HB3 ALA A 27 -10.253 1.838 -6.154 1.00 0.46 H new ATOM 417 N SER A 28 -13.299 1.469 -5.731 1.00 0.53 N ATOM 418 CA SER A 28 -14.527 2.317 -5.753 1.00 0.53 C ATOM 419 C SER A 28 -15.371 2.055 -4.502 1.00 0.54 C ATOM 420 O SER A 28 -16.211 2.854 -4.138 1.00 0.60 O ATOM 421 CB SER A 28 -15.343 1.981 -7.000 1.00 0.62 C ATOM 422 OG SER A 28 -16.234 3.079 -7.137 1.00 0.90 O ATOM 0 H SER A 28 -13.137 0.910 -6.569 1.00 0.53 H new ATOM 0 HA SER A 28 -14.239 3.368 -5.770 1.00 0.53 H new ATOM 0 HB2 SER A 28 -14.705 1.874 -7.877 1.00 0.62 H new ATOM 0 HB3 SER A 28 -15.883 1.042 -6.882 1.00 0.62 H new ATOM 0 HG SER A 28 -16.801 2.944 -7.925 1.00 0.90 H new ATOM 428 N ALA A 29 -15.131 0.937 -3.871 1.00 0.58 N ATOM 429 CA ALA A 29 -15.912 0.606 -2.644 1.00 0.58 C ATOM 430 C ALA A 29 -15.132 1.014 -1.389 1.00 0.54 C ATOM 431 O ALA A 29 -15.699 1.173 -0.327 1.00 0.63 O ATOM 432 CB ALA A 29 -16.175 -0.900 -2.611 1.00 0.63 C ATOM 0 H ALA A 29 -14.435 0.245 -4.148 1.00 0.58 H new ATOM 0 HA ALA A 29 -16.856 1.151 -2.663 1.00 0.58 H new ATOM 0 HB1 ALA A 29 -16.746 -1.150 -1.717 1.00 0.63 H new ATOM 0 HB2 ALA A 29 -16.742 -1.190 -3.496 1.00 0.63 H new ATOM 0 HB3 ALA A 29 -15.225 -1.435 -2.597 1.00 0.63 H new ATOM 438 N ILE A 30 -13.844 1.178 -1.540 1.00 0.46 N ATOM 439 CA ILE A 30 -13.015 1.575 -0.363 1.00 0.41 C ATOM 440 C ILE A 30 -12.868 3.100 -0.314 1.00 0.40 C ATOM 441 O ILE A 30 -13.244 3.793 -1.239 1.00 0.25 O ATOM 442 CB ILE A 30 -11.624 0.931 -0.490 1.00 0.43 C ATOM 443 CG1 ILE A 30 -11.786 -0.571 -0.797 1.00 0.44 C ATOM 444 CG2 ILE A 30 -10.830 1.125 0.821 1.00 0.43 C ATOM 445 CD1 ILE A 30 -12.704 -1.223 0.242 1.00 0.41 C ATOM 0 H ILE A 30 -13.335 1.056 -2.415 1.00 0.46 H new ATOM 0 HA ILE A 30 -13.501 1.236 0.552 1.00 0.41 H new ATOM 0 HB ILE A 30 -11.075 1.408 -1.302 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -12.202 -0.703 -1.796 1.00 0.44 H new ATOM 0 HG13 ILE A 30 -10.811 -1.059 -0.790 1.00 0.44 H new ATOM 0 HG21 ILE A 30 -9.846 0.666 0.722 1.00 0.43 H new ATOM 0 HG22 ILE A 30 -10.715 2.190 1.022 1.00 0.43 H new ATOM 0 HG23 ILE A 30 -11.368 0.656 1.645 1.00 0.43 H new ATOM 0 HD11 ILE A 30 -12.812 -2.284 0.017 1.00 0.41 H new ATOM 0 HD12 ILE A 30 -12.271 -1.105 1.235 1.00 0.41 H new ATOM 0 HD13 ILE A 30 -13.683 -0.744 0.214 1.00 0.41 H new ATOM 457 N LYS A 31 -12.324 3.589 0.766 1.00 0.93 N ATOM 458 CA LYS A 31 -12.145 5.066 0.891 1.00 0.97 C ATOM 459 C LYS A 31 -10.744 5.470 0.423 1.00 1.11 C ATOM 460 O LYS A 31 -9.820 4.681 0.467 1.00 1.85 O ATOM 461 CB LYS A 31 -12.331 5.468 2.353 1.00 1.55 C ATOM 462 CG LYS A 31 -13.800 5.280 2.743 1.00 1.15 C ATOM 463 CD LYS A 31 -13.878 4.674 4.147 1.00 2.44 C ATOM 464 CE LYS A 31 -13.576 3.175 4.069 1.00 4.00 C ATOM 465 NZ LYS A 31 -14.838 2.386 4.131 1.00 4.48 N ATOM 0 H LYS A 31 -11.998 3.038 1.560 1.00 0.93 H new ATOM 0 HA LYS A 31 -12.883 5.573 0.269 1.00 0.97 H new ATOM 0 HB2 LYS A 31 -11.691 4.861 2.994 1.00 1.55 H new ATOM 0 HB3 LYS A 31 -12.034 6.507 2.498 1.00 1.55 H new ATOM 0 HG2 LYS A 31 -14.320 6.238 2.719 1.00 1.15 H new ATOM 0 HG3 LYS A 31 -14.298 4.628 2.025 1.00 1.15 H new ATOM 0 HD2 LYS A 31 -13.165 5.166 4.808 1.00 2.44 H new ATOM 0 HD3 LYS A 31 -14.869 4.835 4.571 1.00 2.44 H new ATOM 0 HE2 LYS A 31 -13.046 2.952 3.143 1.00 4.00 H new ATOM 0 HE3 LYS A 31 -12.919 2.887 4.890 1.00 4.00 H new ATOM 0 HZ1 LYS A 31 -14.616 1.371 4.077 1.00 4.48 H new ATOM 0 HZ2 LYS A 31 -15.329 2.586 5.026 1.00 4.48 H new ATOM 0 HZ3 LYS A 31 -15.451 2.649 3.333 1.00 4.48 H new ATOM 479 N GLY A 32 -10.616 6.692 -0.014 1.00 0.63 N ATOM 480 CA GLY A 32 -9.285 7.164 -0.488 1.00 1.01 C ATOM 481 C GLY A 32 -9.172 8.682 -0.337 1.00 1.64 C ATOM 482 O GLY A 32 -8.858 9.380 -1.280 1.00 2.43 O ATOM 0 H GLY A 32 -11.368 7.379 -0.063 1.00 0.63 H new ATOM 0 HA2 GLY A 32 -8.495 6.676 0.082 1.00 1.01 H new ATOM 0 HA3 GLY A 32 -9.144 6.885 -1.532 1.00 1.01 H new ATOM 486 N THR A 33 -9.428 9.161 0.850 1.00 1.59 N ATOM 487 CA THR A 33 -9.341 10.633 1.080 1.00 2.25 C ATOM 488 C THR A 33 -7.910 11.123 0.831 1.00 2.42 C ATOM 489 O THR A 33 -7.623 12.298 0.951 1.00 2.97 O ATOM 490 CB THR A 33 -9.739 10.938 2.526 1.00 2.54 C ATOM 491 OG1 THR A 33 -8.730 10.322 3.319 1.00 2.56 O ATOM 492 CG2 THR A 33 -11.039 10.235 2.908 1.00 2.13 C ATOM 0 H THR A 33 -9.691 8.604 1.663 1.00 1.59 H new ATOM 0 HA THR A 33 -10.014 11.145 0.392 1.00 2.25 H new ATOM 0 HB THR A 33 -9.854 12.013 2.661 1.00 2.54 H new ATOM 0 HG1 THR A 33 -8.919 10.478 4.268 1.00 2.56 H new ATOM 0 HG21 THR A 33 -11.292 10.474 3.941 1.00 2.13 H new ATOM 0 HG22 THR A 33 -11.841 10.571 2.251 1.00 2.13 H new ATOM 0 HG23 THR A 33 -10.914 9.157 2.805 1.00 2.13 H new ATOM 500 N GLY A 34 -7.043 10.211 0.488 1.00 2.05 N ATOM 501 CA GLY A 34 -5.630 10.604 0.227 1.00 2.24 C ATOM 502 C GLY A 34 -5.577 11.844 -0.668 1.00 3.15 C ATOM 503 O GLY A 34 -6.587 12.285 -1.182 1.00 3.79 O ATOM 0 H GLY A 34 -7.249 9.218 0.378 1.00 2.05 H new ATOM 0 HA2 GLY A 34 -5.122 10.807 1.170 1.00 2.24 H new ATOM 0 HA3 GLY A 34 -5.099 9.780 -0.250 1.00 2.24 H new ATOM 507 N VAL A 35 -4.400 12.380 -0.838 1.00 3.20 N ATOM 508 CA VAL A 35 -4.263 13.593 -1.697 1.00 4.08 C ATOM 509 C VAL A 35 -4.825 13.316 -3.094 1.00 4.49 C ATOM 510 O VAL A 35 -4.590 12.269 -3.665 1.00 5.07 O ATOM 511 CB VAL A 35 -2.785 13.963 -1.806 1.00 4.13 C ATOM 512 CG1 VAL A 35 -2.582 14.868 -3.023 1.00 5.44 C ATOM 513 CG2 VAL A 35 -2.361 14.716 -0.543 1.00 4.13 C ATOM 0 H VAL A 35 -3.534 12.036 -0.424 1.00 3.20 H new ATOM 0 HA VAL A 35 -4.820 14.416 -1.250 1.00 4.08 H new ATOM 0 HB VAL A 35 -2.186 13.059 -1.915 1.00 4.13 H new ATOM 0 HG11 VAL A 35 -1.529 15.135 -3.106 1.00 5.44 H new ATOM 0 HG12 VAL A 35 -2.895 14.341 -3.924 1.00 5.44 H new ATOM 0 HG13 VAL A 35 -3.178 15.773 -2.907 1.00 5.44 H new ATOM 0 HG21 VAL A 35 -1.307 14.983 -0.615 1.00 4.13 H new ATOM 0 HG22 VAL A 35 -2.958 15.622 -0.442 1.00 4.13 H new ATOM 0 HG23 VAL A 35 -2.516 14.080 0.329 1.00 4.13 H new ATOM 523 N GLY A 36 -5.556 14.262 -3.617 1.00 4.50 N ATOM 524 CA GLY A 36 -6.141 14.071 -4.973 1.00 4.88 C ATOM 525 C GLY A 36 -6.890 12.738 -5.048 1.00 4.46 C ATOM 526 O GLY A 36 -6.851 12.057 -6.053 1.00 5.02 O ATOM 0 H GLY A 36 -5.772 15.152 -3.168 1.00 4.50 H new ATOM 0 HA2 GLY A 36 -6.822 14.891 -5.201 1.00 4.88 H new ATOM 0 HA3 GLY A 36 -5.351 14.094 -5.724 1.00 4.88 H new ATOM 530 N GLY A 37 -7.555 12.395 -3.979 1.00 3.65 N ATOM 531 CA GLY A 37 -8.313 11.112 -3.970 1.00 3.18 C ATOM 532 C GLY A 37 -7.370 9.934 -4.225 1.00 2.78 C ATOM 533 O GLY A 37 -7.743 8.960 -4.848 1.00 2.83 O ATOM 0 H GLY A 37 -7.606 12.941 -3.119 1.00 3.65 H new ATOM 0 HA2 GLY A 37 -8.813 10.984 -3.010 1.00 3.18 H new ATOM 0 HA3 GLY A 37 -9.090 11.136 -4.734 1.00 3.18 H new ATOM 537 N ARG A 38 -6.165 10.048 -3.736 1.00 2.48 N ATOM 538 CA ARG A 38 -5.184 8.941 -3.941 1.00 2.13 C ATOM 539 C ARG A 38 -5.447 7.810 -2.942 1.00 1.69 C ATOM 540 O ARG A 38 -5.679 8.051 -1.774 1.00 1.52 O ATOM 541 CB ARG A 38 -3.770 9.483 -3.739 1.00 1.93 C ATOM 542 CG ARG A 38 -2.763 8.346 -3.930 1.00 2.91 C ATOM 543 CD ARG A 38 -1.428 8.929 -4.396 1.00 3.10 C ATOM 544 NE ARG A 38 -0.399 7.852 -4.385 1.00 4.06 N ATOM 545 CZ ARG A 38 -0.063 7.275 -5.507 1.00 4.98 C ATOM 546 NH1 ARG A 38 0.327 8.018 -6.506 1.00 5.09 N ATOM 547 NH2 ARG A 38 -0.129 5.974 -5.592 1.00 6.01 N ATOM 0 H ARG A 38 -5.819 10.850 -3.209 1.00 2.48 H new ATOM 0 HA ARG A 38 -5.290 8.548 -4.952 1.00 2.13 H new ATOM 0 HB2 ARG A 38 -3.570 10.285 -4.450 1.00 1.93 H new ATOM 0 HB3 ARG A 38 -3.670 9.909 -2.741 1.00 1.93 H new ATOM 0 HG2 ARG A 38 -2.629 7.802 -2.995 1.00 2.91 H new ATOM 0 HG3 ARG A 38 -3.137 7.632 -4.664 1.00 2.91 H new ATOM 0 HD2 ARG A 38 -1.528 9.344 -5.399 1.00 3.10 H new ATOM 0 HD3 ARG A 38 -1.125 9.746 -3.741 1.00 3.10 H new ATOM 0 HE ARG A 38 0.039 7.568 -3.509 1.00 4.06 H new ATOM 0 HH11 ARG A 38 0.366 9.032 -6.403 1.00 5.09 H new ATOM 0 HH12 ARG A 38 0.593 7.585 -7.390 1.00 5.09 H new ATOM 0 HH21 ARG A 38 -0.439 5.426 -4.790 1.00 6.01 H new ATOM 0 HH22 ARG A 38 0.130 5.506 -6.461 1.00 6.01 H new ATOM 561 N LEU A 39 -5.406 6.597 -3.424 1.00 1.61 N ATOM 562 CA LEU A 39 -5.652 5.438 -2.515 1.00 1.21 C ATOM 563 C LEU A 39 -4.348 5.011 -1.834 1.00 1.02 C ATOM 564 O LEU A 39 -3.345 4.798 -2.487 1.00 1.17 O ATOM 565 CB LEU A 39 -6.206 4.273 -3.332 1.00 1.25 C ATOM 566 CG LEU A 39 -6.764 3.213 -2.381 1.00 0.71 C ATOM 567 CD1 LEU A 39 -8.268 3.435 -2.205 1.00 0.94 C ATOM 568 CD2 LEU A 39 -6.526 1.824 -2.977 1.00 1.50 C ATOM 0 H LEU A 39 -5.215 6.359 -4.397 1.00 1.61 H new ATOM 0 HA LEU A 39 -6.369 5.730 -1.748 1.00 1.21 H new ATOM 0 HB2 LEU A 39 -6.989 4.624 -4.004 1.00 1.25 H new ATOM 0 HB3 LEU A 39 -5.421 3.844 -3.954 1.00 1.25 H new ATOM 0 HG LEU A 39 -6.265 3.288 -1.415 1.00 0.71 H new ATOM 0 HD11 LEU A 39 -8.670 2.682 -1.528 1.00 0.94 H new ATOM 0 HD12 LEU A 39 -8.443 4.427 -1.789 1.00 0.94 H new ATOM 0 HD13 LEU A 39 -8.763 3.355 -3.173 1.00 0.94 H new ATOM 0 HD21 LEU A 39 -6.922 1.066 -2.302 1.00 1.50 H new ATOM 0 HD22 LEU A 39 -7.029 1.751 -3.941 1.00 1.50 H new ATOM 0 HD23 LEU A 39 -5.456 1.665 -3.113 1.00 1.50 H new ATOM 580 N THR A 40 -4.392 4.893 -0.535 1.00 0.72 N ATOM 581 CA THR A 40 -3.165 4.479 0.209 1.00 0.55 C ATOM 582 C THR A 40 -3.210 2.975 0.505 1.00 0.57 C ATOM 583 O THR A 40 -3.490 2.178 -0.369 1.00 1.32 O ATOM 584 CB THR A 40 -3.092 5.258 1.525 1.00 0.33 C ATOM 585 OG1 THR A 40 -4.085 4.662 2.356 1.00 0.42 O ATOM 586 CG2 THR A 40 -3.535 6.707 1.343 1.00 0.33 C ATOM 0 H THR A 40 -5.216 5.063 0.041 1.00 0.72 H new ATOM 0 HA THR A 40 -2.285 4.692 -0.398 1.00 0.55 H new ATOM 0 HB THR A 40 -2.074 5.236 1.914 1.00 0.33 H new ATOM 0 HG1 THR A 40 -4.097 5.112 3.226 1.00 0.42 H new ATOM 0 HG21 THR A 40 -3.470 7.230 2.297 1.00 0.33 H new ATOM 0 HG22 THR A 40 -2.887 7.197 0.616 1.00 0.33 H new ATOM 0 HG23 THR A 40 -4.564 6.731 0.985 1.00 0.33 H new ATOM 594 N ARG A 41 -2.930 2.626 1.737 1.00 0.41 N ATOM 595 CA ARG A 41 -2.949 1.179 2.127 1.00 0.51 C ATOM 596 C ARG A 41 -3.887 0.970 3.321 1.00 0.55 C ATOM 597 O ARG A 41 -4.770 0.136 3.283 1.00 0.85 O ATOM 598 CB ARG A 41 -1.534 0.750 2.514 1.00 0.83 C ATOM 599 CG ARG A 41 -1.480 -0.777 2.607 1.00 0.89 C ATOM 600 CD ARG A 41 -0.264 -1.186 3.440 1.00 1.43 C ATOM 601 NE ARG A 41 -0.486 -0.774 4.855 1.00 2.88 N ATOM 602 CZ ARG A 41 0.505 -0.830 5.701 1.00 3.32 C ATOM 603 NH1 ARG A 41 1.446 0.071 5.631 1.00 3.68 N ATOM 604 NH2 ARG A 41 0.523 -1.786 6.589 1.00 3.73 N ATOM 0 H ARG A 41 -2.690 3.275 2.486 1.00 0.41 H new ATOM 0 HA ARG A 41 -3.304 0.582 1.287 1.00 0.51 H new ATOM 0 HB2 ARG A 41 -0.818 1.107 1.774 1.00 0.83 H new ATOM 0 HB3 ARG A 41 -1.254 1.195 3.469 1.00 0.83 H new ATOM 0 HG2 ARG A 41 -2.394 -1.158 3.063 1.00 0.89 H new ATOM 0 HG3 ARG A 41 -1.416 -1.212 1.610 1.00 0.89 H new ATOM 0 HD2 ARG A 41 -0.112 -2.264 3.381 1.00 1.43 H new ATOM 0 HD3 ARG A 41 0.637 -0.715 3.047 1.00 1.43 H new ATOM 0 HE ARG A 41 -1.405 -0.451 5.159 1.00 2.88 H new ATOM 0 HH11 ARG A 41 1.399 0.804 4.923 1.00 3.68 H new ATOM 0 HH12 ARG A 41 2.229 0.043 6.284 1.00 3.68 H new ATOM 0 HH21 ARG A 41 -0.230 -2.474 6.613 1.00 3.73 H new ATOM 0 HH22 ARG A 41 1.290 -1.846 7.259 1.00 3.73 H new ATOM 618 N GLU A 42 -3.673 1.735 4.358 1.00 0.61 N ATOM 619 CA GLU A 42 -4.541 1.595 5.564 1.00 0.63 C ATOM 620 C GLU A 42 -6.019 1.637 5.164 1.00 0.45 C ATOM 621 O GLU A 42 -6.887 1.300 5.944 1.00 0.69 O ATOM 622 CB GLU A 42 -4.243 2.742 6.529 1.00 0.76 C ATOM 623 CG GLU A 42 -4.192 2.195 7.957 1.00 1.94 C ATOM 624 CD GLU A 42 -4.252 3.360 8.947 1.00 2.46 C ATOM 625 OE1 GLU A 42 -3.942 4.457 8.512 1.00 2.35 O ATOM 626 OE2 GLU A 42 -4.605 3.087 10.082 1.00 3.41 O ATOM 0 H GLU A 42 -2.943 2.444 4.423 1.00 0.61 H new ATOM 0 HA GLU A 42 -4.334 0.639 6.044 1.00 0.63 H new ATOM 0 HB2 GLU A 42 -3.294 3.212 6.272 1.00 0.76 H new ATOM 0 HB3 GLU A 42 -5.012 3.511 6.448 1.00 0.76 H new ATOM 0 HG2 GLU A 42 -5.026 1.514 8.128 1.00 1.94 H new ATOM 0 HG3 GLU A 42 -3.277 1.622 8.107 1.00 1.94 H new ATOM 633 N ASP A 43 -6.274 2.051 3.953 1.00 0.26 N ATOM 634 CA ASP A 43 -7.690 2.121 3.485 1.00 0.28 C ATOM 635 C ASP A 43 -8.164 0.739 3.024 1.00 0.19 C ATOM 636 O ASP A 43 -9.315 0.387 3.189 1.00 0.46 O ATOM 637 CB ASP A 43 -7.785 3.106 2.323 1.00 0.38 C ATOM 638 CG ASP A 43 -7.047 4.395 2.691 1.00 0.97 C ATOM 639 OD1 ASP A 43 -6.654 4.484 3.842 1.00 0.93 O ATOM 640 OD2 ASP A 43 -6.916 5.217 1.798 1.00 2.17 O ATOM 0 H ASP A 43 -5.572 2.341 3.272 1.00 0.26 H new ATOM 0 HA ASP A 43 -8.323 2.454 4.307 1.00 0.28 H new ATOM 0 HB2 ASP A 43 -7.351 2.669 1.424 1.00 0.38 H new ATOM 0 HB3 ASP A 43 -8.830 3.323 2.099 1.00 0.38 H new ATOM 645 N VAL A 44 -7.265 -0.016 2.454 1.00 0.31 N ATOM 646 CA VAL A 44 -7.645 -1.377 1.975 1.00 0.46 C ATOM 647 C VAL A 44 -7.360 -2.419 3.063 1.00 0.60 C ATOM 648 O VAL A 44 -7.871 -3.521 3.021 1.00 0.61 O ATOM 649 CB VAL A 44 -6.832 -1.711 0.725 1.00 0.61 C ATOM 650 CG1 VAL A 44 -7.007 -3.194 0.392 1.00 1.16 C ATOM 651 CG2 VAL A 44 -7.340 -0.869 -0.447 1.00 0.69 C ATOM 0 H VAL A 44 -6.292 0.247 2.300 1.00 0.31 H new ATOM 0 HA VAL A 44 -8.710 -1.392 1.742 1.00 0.46 H new ATOM 0 HB VAL A 44 -5.779 -1.495 0.903 1.00 0.61 H new ATOM 0 HG11 VAL A 44 -6.429 -3.437 -0.499 1.00 1.16 H new ATOM 0 HG12 VAL A 44 -6.656 -3.799 1.228 1.00 1.16 H new ATOM 0 HG13 VAL A 44 -8.061 -3.404 0.209 1.00 1.16 H new ATOM 0 HG21 VAL A 44 -6.763 -1.104 -1.341 1.00 0.69 H new ATOM 0 HG22 VAL A 44 -8.392 -1.091 -0.626 1.00 0.69 H new ATOM 0 HG23 VAL A 44 -7.228 0.189 -0.210 1.00 0.69 H new ATOM 661 N GLU A 45 -6.546 -2.048 4.013 1.00 0.76 N ATOM 662 CA GLU A 45 -6.211 -3.005 5.110 1.00 0.96 C ATOM 663 C GLU A 45 -7.477 -3.392 5.884 1.00 0.88 C ATOM 664 O GLU A 45 -7.726 -4.556 6.127 1.00 0.90 O ATOM 665 CB GLU A 45 -5.215 -2.345 6.061 1.00 1.19 C ATOM 666 CG GLU A 45 -4.412 -3.432 6.779 1.00 1.24 C ATOM 667 CD GLU A 45 -3.583 -2.796 7.897 1.00 1.78 C ATOM 668 OE1 GLU A 45 -3.368 -1.598 7.797 1.00 2.44 O ATOM 669 OE2 GLU A 45 -3.211 -3.542 8.787 1.00 2.28 O ATOM 0 H GLU A 45 -6.101 -1.133 4.079 1.00 0.76 H new ATOM 0 HA GLU A 45 -5.775 -3.906 4.678 1.00 0.96 H new ATOM 0 HB2 GLU A 45 -4.545 -1.687 5.507 1.00 1.19 H new ATOM 0 HB3 GLU A 45 -5.742 -1.726 6.787 1.00 1.19 H new ATOM 0 HG2 GLU A 45 -5.085 -4.183 7.192 1.00 1.24 H new ATOM 0 HG3 GLU A 45 -3.758 -3.943 6.072 1.00 1.24 H new ATOM 676 N LYS A 46 -8.247 -2.407 6.255 1.00 0.82 N ATOM 677 CA LYS A 46 -9.498 -2.702 7.016 1.00 0.82 C ATOM 678 C LYS A 46 -10.568 -3.272 6.079 1.00 0.67 C ATOM 679 O LYS A 46 -11.747 -3.053 6.274 1.00 1.03 O ATOM 680 CB LYS A 46 -10.014 -1.410 7.648 1.00 0.88 C ATOM 681 CG LYS A 46 -9.028 -0.948 8.724 1.00 0.84 C ATOM 682 CD LYS A 46 -9.703 -1.036 10.094 1.00 1.37 C ATOM 683 CE LYS A 46 -8.733 -0.534 11.165 1.00 1.85 C ATOM 684 NZ LYS A 46 -7.386 -1.141 10.975 1.00 2.47 N ATOM 0 H LYS A 46 -8.069 -1.420 6.068 1.00 0.82 H new ATOM 0 HA LYS A 46 -9.281 -3.437 7.791 1.00 0.82 H new ATOM 0 HB2 LYS A 46 -10.128 -0.639 6.886 1.00 0.88 H new ATOM 0 HB3 LYS A 46 -10.999 -1.573 8.086 1.00 0.88 H new ATOM 0 HG2 LYS A 46 -8.133 -1.570 8.705 1.00 0.84 H new ATOM 0 HG3 LYS A 46 -8.709 0.076 8.527 1.00 0.84 H new ATOM 0 HD2 LYS A 46 -10.615 -0.438 10.103 1.00 1.37 H new ATOM 0 HD3 LYS A 46 -9.995 -2.065 10.304 1.00 1.37 H new ATOM 0 HE2 LYS A 46 -8.659 0.552 11.116 1.00 1.85 H new ATOM 0 HE3 LYS A 46 -9.114 -0.784 12.155 1.00 1.85 H new ATOM 0 HZ1 LYS A 46 -6.841 -1.060 11.857 1.00 2.47 H new ATOM 0 HZ2 LYS A 46 -7.490 -2.145 10.723 1.00 2.47 H new ATOM 0 HZ3 LYS A 46 -6.885 -0.643 10.212 1.00 2.47 H new ATOM 698 N HIS A 47 -10.134 -3.994 5.081 1.00 0.52 N ATOM 699 CA HIS A 47 -11.118 -4.583 4.126 1.00 0.36 C ATOM 700 C HIS A 47 -10.630 -5.947 3.624 1.00 0.13 C ATOM 701 O HIS A 47 -11.226 -6.535 2.744 1.00 0.73 O ATOM 702 CB HIS A 47 -11.288 -3.637 2.940 1.00 0.41 C ATOM 703 CG HIS A 47 -12.702 -3.782 2.375 1.00 0.50 C ATOM 704 ND1 HIS A 47 -13.685 -3.079 2.708 1.00 0.55 N ATOM 705 CD2 HIS A 47 -13.187 -4.659 1.423 1.00 0.65 C ATOM 706 CE1 HIS A 47 -14.731 -3.416 2.073 1.00 0.66 C ATOM 707 NE2 HIS A 47 -14.508 -4.420 1.227 1.00 0.70 N ATOM 0 H HIS A 47 -9.154 -4.200 4.886 1.00 0.52 H new ATOM 0 HA HIS A 47 -12.071 -4.720 4.637 1.00 0.36 H new ATOM 0 HB2 HIS A 47 -11.113 -2.608 3.253 1.00 0.41 H new ATOM 0 HB3 HIS A 47 -10.551 -3.865 2.170 1.00 0.41 H new ATOM 0 HD2 HIS A 47 -12.606 -5.415 0.915 1.00 0.65 H new ATOM 0 HE1 HIS A 47 -15.693 -2.942 2.204 1.00 0.66 H new ATOM 0 HE2 HIS A 47 -15.160 -4.887 0.597 1.00 0.70 H new ATOM 715 N LEU A 48 -9.555 -6.422 4.196 1.00 0.81 N ATOM 716 CA LEU A 48 -9.018 -7.746 3.761 1.00 0.66 C ATOM 717 C LEU A 48 -9.511 -8.851 4.703 1.00 0.64 C ATOM 718 O LEU A 48 -10.310 -8.605 5.586 1.00 1.28 O ATOM 719 CB LEU A 48 -7.489 -7.698 3.780 1.00 0.99 C ATOM 720 CG LEU A 48 -6.986 -7.232 2.412 1.00 1.07 C ATOM 721 CD1 LEU A 48 -5.598 -6.606 2.569 1.00 1.40 C ATOM 722 CD2 LEU A 48 -6.889 -8.436 1.473 1.00 1.17 C ATOM 0 H LEU A 48 -9.030 -5.957 4.937 1.00 0.81 H new ATOM 0 HA LEU A 48 -9.368 -7.963 2.752 1.00 0.66 H new ATOM 0 HB2 LEU A 48 -7.144 -7.018 4.559 1.00 0.99 H new ATOM 0 HB3 LEU A 48 -7.085 -8.683 4.014 1.00 0.99 H new ATOM 0 HG LEU A 48 -7.677 -6.497 2.000 1.00 1.07 H new ATOM 0 HD11 LEU A 48 -5.237 -6.273 1.596 1.00 1.40 H new ATOM 0 HD12 LEU A 48 -5.658 -5.753 3.245 1.00 1.40 H new ATOM 0 HD13 LEU A 48 -4.909 -7.346 2.978 1.00 1.40 H new ATOM 0 HD21 LEU A 48 -6.531 -8.108 0.497 1.00 1.17 H new ATOM 0 HD22 LEU A 48 -6.194 -9.166 1.888 1.00 1.17 H new ATOM 0 HD23 LEU A 48 -7.873 -8.893 1.364 1.00 1.17 H new