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 USER MOD Single : A 23 HIS : no HE2:sc= -2.72! C(o=-2.7!,f=-3.5!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.343 F(o=-2.5!,f=-0.34) 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= 0.149 USER MOD Single : A 40 THR OG1 : rot 26:sc= -0.176 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.587 X(o=-0.59,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.023 1.277 -1.314 1.00 0.90 N ATOM 181 CA SER A 13 4.476 0.038 -2.010 1.00 0.85 C ATOM 182 C SER A 13 4.254 0.181 -3.546 1.00 0.70 C ATOM 183 O SER A 13 3.126 0.290 -3.982 1.00 0.59 O ATOM 184 CB SER A 13 3.640 -1.136 -1.498 1.00 1.11 C ATOM 185 OG SER A 13 4.428 -1.696 -0.458 1.00 1.46 O ATOM 0 HA SER A 13 5.535 -0.127 -1.813 1.00 0.85 H new ATOM 0 HB2 SER A 13 2.670 -0.803 -1.128 1.00 1.11 H new ATOM 0 HB3 SER A 13 3.448 -1.862 -2.288 1.00 1.11 H new ATOM 0 HG SER A 13 3.959 -2.463 -0.069 1.00 1.46 H new ATOM 191 N PRO A 14 5.327 0.182 -4.353 1.00 0.87 N ATOM 192 CA PRO A 14 5.168 0.317 -5.811 1.00 1.01 C ATOM 193 C PRO A 14 4.350 -0.849 -6.378 1.00 0.78 C ATOM 194 O PRO A 14 3.949 -0.830 -7.524 1.00 0.89 O ATOM 195 CB PRO A 14 6.590 0.300 -6.384 1.00 1.42 C ATOM 196 CG PRO A 14 7.573 0.141 -5.187 1.00 1.49 C ATOM 197 CD PRO A 14 6.730 0.050 -3.903 1.00 1.08 C ATOM 0 HA PRO A 14 4.636 1.232 -6.072 1.00 1.01 H new ATOM 0 HB2 PRO A 14 6.709 -0.522 -7.090 1.00 1.42 H new ATOM 0 HB3 PRO A 14 6.795 1.221 -6.929 1.00 1.42 H new ATOM 0 HG2 PRO A 14 8.183 -0.754 -5.309 1.00 1.49 H new ATOM 0 HG3 PRO A 14 8.256 0.989 -5.137 1.00 1.49 H new ATOM 0 HD2 PRO A 14 6.892 -0.899 -3.391 1.00 1.08 H new ATOM 0 HD3 PRO A 14 6.995 0.840 -3.201 1.00 1.08 H new ATOM 205 N ALA A 15 4.120 -1.838 -5.557 1.00 0.66 N ATOM 206 CA ALA A 15 3.332 -3.016 -6.027 1.00 0.60 C ATOM 207 C ALA A 15 1.870 -2.884 -5.587 1.00 0.28 C ATOM 208 O ALA A 15 1.095 -3.811 -5.715 1.00 0.50 O ATOM 209 CB ALA A 15 3.930 -4.287 -5.428 1.00 0.82 C ATOM 0 H ALA A 15 4.440 -1.883 -4.589 1.00 0.66 H new ATOM 0 HA ALA A 15 3.370 -3.063 -7.115 1.00 0.60 H new ATOM 0 HB1 ALA A 15 3.360 -5.152 -5.767 1.00 0.82 H new ATOM 0 HB2 ALA A 15 4.967 -4.388 -5.749 1.00 0.82 H new ATOM 0 HB3 ALA A 15 3.891 -4.230 -4.340 1.00 0.82 H new ATOM 215 N ILE A 16 1.526 -1.734 -5.078 1.00 0.17 N ATOM 216 CA ILE A 16 0.120 -1.526 -4.626 1.00 0.33 C ATOM 217 C ILE A 16 -0.837 -1.642 -5.817 1.00 0.54 C ATOM 218 O ILE A 16 -1.959 -2.085 -5.675 1.00 0.98 O ATOM 219 CB ILE A 16 -0.005 -0.135 -3.995 1.00 0.60 C ATOM 220 CG1 ILE A 16 -1.445 0.074 -3.503 1.00 0.95 C ATOM 221 CG2 ILE A 16 0.345 0.934 -5.038 1.00 0.52 C ATOM 222 CD1 ILE A 16 -1.433 1.037 -2.312 1.00 1.34 C ATOM 0 H ILE A 16 2.149 -0.936 -4.956 1.00 0.17 H new ATOM 0 HA ILE A 16 -0.140 -2.287 -3.891 1.00 0.33 H new ATOM 0 HB ILE A 16 0.681 -0.053 -3.152 1.00 0.60 H new ATOM 0 HG12 ILE A 16 -2.062 0.477 -4.306 1.00 0.95 H new ATOM 0 HG13 ILE A 16 -1.885 -0.880 -3.211 1.00 0.95 H new ATOM 0 HG21 ILE A 16 0.256 1.923 -4.589 1.00 0.52 H new ATOM 0 HG22 ILE A 16 1.367 0.783 -5.384 1.00 0.52 H new ATOM 0 HG23 ILE A 16 -0.339 0.856 -5.883 1.00 0.52 H new ATOM 0 HD11 ILE A 16 -2.452 1.190 -1.958 1.00 1.34 H new ATOM 0 HD12 ILE A 16 -0.829 0.615 -1.509 1.00 1.34 H new ATOM 0 HD13 ILE A 16 -1.009 1.992 -2.621 1.00 1.34 H new ATOM 234 N ARG A 17 -0.370 -1.238 -6.968 1.00 0.37 N ATOM 235 CA ARG A 17 -1.235 -1.320 -8.181 1.00 0.50 C ATOM 236 C ARG A 17 -1.432 -2.783 -8.585 1.00 0.42 C ATOM 237 O ARG A 17 -2.487 -3.164 -9.054 1.00 0.70 O ATOM 238 CB ARG A 17 -0.563 -0.564 -9.326 1.00 0.59 C ATOM 239 CG ARG A 17 -0.366 0.897 -8.918 1.00 0.73 C ATOM 240 CD ARG A 17 0.202 1.678 -10.105 1.00 0.63 C ATOM 241 NE ARG A 17 -0.914 2.050 -11.019 1.00 1.94 N ATOM 242 CZ ARG A 17 -0.642 2.588 -12.176 1.00 2.30 C ATOM 243 NH1 ARG A 17 0.548 3.085 -12.377 1.00 1.80 N ATOM 244 NH2 ARG A 17 -1.570 2.612 -13.094 1.00 3.56 N ATOM 0 H ARG A 17 0.564 -0.858 -7.121 1.00 0.37 H new ATOM 0 HA ARG A 17 -2.207 -0.877 -7.962 1.00 0.50 H new ATOM 0 HB2 ARG A 17 0.398 -1.020 -9.564 1.00 0.59 H new ATOM 0 HB3 ARG A 17 -1.176 -0.623 -10.226 1.00 0.59 H new ATOM 0 HG2 ARG A 17 -1.315 1.330 -8.603 1.00 0.73 H new ATOM 0 HG3 ARG A 17 0.312 0.961 -8.067 1.00 0.73 H new ATOM 0 HD2 ARG A 17 0.717 2.573 -9.755 1.00 0.63 H new ATOM 0 HD3 ARG A 17 0.938 1.074 -10.636 1.00 0.63 H new ATOM 0 HE ARG A 17 -1.882 1.886 -10.743 1.00 1.94 H new ATOM 0 HH11 ARG A 17 1.248 3.049 -11.636 1.00 1.80 H new ATOM 0 HH12 ARG A 17 0.778 3.509 -13.275 1.00 1.80 H new ATOM 0 HH21 ARG A 17 -2.489 2.214 -12.901 1.00 3.56 H new ATOM 0 HH22 ARG A 17 -1.376 3.028 -14.005 1.00 3.56 H new ATOM 258 N ARG A 18 -0.411 -3.573 -8.392 1.00 0.28 N ATOM 259 CA ARG A 18 -0.519 -5.014 -8.759 1.00 0.60 C ATOM 260 C ARG A 18 -1.295 -5.774 -7.679 1.00 0.64 C ATOM 261 O ARG A 18 -1.723 -6.892 -7.888 1.00 0.73 O ATOM 262 CB ARG A 18 0.885 -5.604 -8.889 1.00 0.76 C ATOM 263 CG ARG A 18 1.516 -5.118 -10.196 1.00 0.73 C ATOM 264 CD ARG A 18 1.626 -3.591 -10.168 1.00 2.05 C ATOM 265 NE ARG A 18 2.717 -3.166 -11.091 1.00 2.72 N ATOM 266 CZ ARG A 18 2.438 -2.912 -12.340 1.00 3.12 C ATOM 267 NH1 ARG A 18 1.285 -3.292 -12.821 1.00 3.25 N ATOM 268 NH2 ARG A 18 3.323 -2.287 -13.069 1.00 3.95 N ATOM 0 H ARG A 18 0.486 -3.287 -8.000 1.00 0.28 H new ATOM 0 HA ARG A 18 -1.049 -5.106 -9.707 1.00 0.60 H new ATOM 0 HB2 ARG A 18 1.499 -5.302 -8.041 1.00 0.76 H new ATOM 0 HB3 ARG A 18 0.837 -6.693 -8.877 1.00 0.76 H new ATOM 0 HG2 ARG A 18 2.503 -5.563 -10.324 1.00 0.73 H new ATOM 0 HG3 ARG A 18 0.911 -5.435 -11.045 1.00 0.73 H new ATOM 0 HD2 ARG A 18 0.681 -3.140 -10.470 1.00 2.05 H new ATOM 0 HD3 ARG A 18 1.835 -3.247 -9.155 1.00 2.05 H new ATOM 0 HE ARG A 18 3.674 -3.075 -10.749 1.00 2.72 H new ATOM 0 HH11 ARG A 18 0.618 -3.779 -12.222 1.00 3.25 H new ATOM 0 HH12 ARG A 18 1.051 -3.101 -13.795 1.00 3.25 H new ATOM 0 HH21 ARG A 18 4.214 -2.006 -12.660 1.00 3.95 H new ATOM 0 HH22 ARG A 18 3.123 -2.080 -14.047 1.00 3.95 H new ATOM 282 N LEU A 19 -1.460 -5.149 -6.546 1.00 0.60 N ATOM 283 CA LEU A 19 -2.207 -5.817 -5.442 1.00 0.66 C ATOM 284 C LEU A 19 -3.708 -5.821 -5.750 1.00 0.62 C ATOM 285 O LEU A 19 -4.305 -6.864 -5.927 1.00 0.99 O ATOM 286 CB LEU A 19 -1.956 -5.059 -4.139 1.00 0.74 C ATOM 287 CG LEU A 19 -2.245 -5.985 -2.956 1.00 0.93 C ATOM 288 CD1 LEU A 19 -0.944 -6.658 -2.515 1.00 0.94 C ATOM 289 CD2 LEU A 19 -2.805 -5.159 -1.797 1.00 1.05 C ATOM 0 H LEU A 19 -1.113 -4.213 -6.337 1.00 0.60 H new ATOM 0 HA LEU A 19 -1.863 -6.847 -5.345 1.00 0.66 H new ATOM 0 HB2 LEU A 19 -0.924 -4.710 -4.100 1.00 0.74 H new ATOM 0 HB3 LEU A 19 -2.593 -4.176 -4.089 1.00 0.74 H new ATOM 0 HG LEU A 19 -2.970 -6.744 -3.250 1.00 0.93 H new ATOM 0 HD11 LEU A 19 -1.144 -7.319 -1.672 1.00 0.94 H new ATOM 0 HD12 LEU A 19 -0.536 -7.238 -3.343 1.00 0.94 H new ATOM 0 HD13 LEU A 19 -0.224 -5.897 -2.216 1.00 0.94 H new ATOM 0 HD21 LEU A 19 -3.013 -5.814 -0.951 1.00 1.05 H new ATOM 0 HD22 LEU A 19 -2.075 -4.405 -1.502 1.00 1.05 H new ATOM 0 HD23 LEU A 19 -3.726 -4.669 -2.111 1.00 1.05 H new ATOM 301 N LEU A 20 -4.283 -4.652 -5.808 1.00 0.64 N ATOM 302 CA LEU A 20 -5.742 -4.567 -6.105 1.00 0.60 C ATOM 303 C LEU A 20 -6.093 -5.483 -7.282 1.00 0.44 C ATOM 304 O LEU A 20 -7.208 -5.953 -7.396 1.00 0.31 O ATOM 305 CB LEU A 20 -6.097 -3.124 -6.456 1.00 0.70 C ATOM 306 CG LEU A 20 -6.079 -2.280 -5.181 1.00 0.87 C ATOM 307 CD1 LEU A 20 -5.620 -0.860 -5.523 1.00 1.05 C ATOM 308 CD2 LEU A 20 -7.490 -2.224 -4.593 1.00 0.78 C ATOM 0 H LEU A 20 -3.812 -3.759 -5.664 1.00 0.64 H new ATOM 0 HA LEU A 20 -6.308 -4.885 -5.230 1.00 0.60 H new ATOM 0 HB2 LEU A 20 -5.385 -2.727 -7.180 1.00 0.70 H new ATOM 0 HB3 LEU A 20 -7.082 -3.082 -6.921 1.00 0.70 H new ATOM 0 HG LEU A 20 -5.396 -2.724 -4.457 1.00 0.87 H new ATOM 0 HD11 LEU A 20 -5.606 -0.254 -4.617 1.00 1.05 H new ATOM 0 HD12 LEU A 20 -4.619 -0.895 -5.952 1.00 1.05 H new ATOM 0 HD13 LEU A 20 -6.309 -0.419 -6.244 1.00 1.05 H new ATOM 0 HD21 LEU A 20 -7.482 -1.623 -3.684 1.00 0.78 H new ATOM 0 HD22 LEU A 20 -8.169 -1.775 -5.318 1.00 0.78 H new ATOM 0 HD23 LEU A 20 -7.826 -3.234 -4.358 1.00 0.78 H new ATOM 320 N ALA A 21 -5.131 -5.715 -8.133 1.00 0.49 N ATOM 321 CA ALA A 21 -5.391 -6.598 -9.308 1.00 0.39 C ATOM 322 C ALA A 21 -5.421 -8.064 -8.867 1.00 0.18 C ATOM 323 O ALA A 21 -6.192 -8.853 -9.378 1.00 0.36 O ATOM 324 CB ALA A 21 -4.281 -6.399 -10.339 1.00 0.61 C ATOM 0 H ALA A 21 -4.186 -5.337 -8.068 1.00 0.49 H new ATOM 0 HA ALA A 21 -6.355 -6.340 -9.746 1.00 0.39 H new ATOM 0 HB1 ALA A 21 -4.465 -7.041 -11.200 1.00 0.61 H new ATOM 0 HB2 ALA A 21 -4.265 -5.357 -10.660 1.00 0.61 H new ATOM 0 HB3 ALA A 21 -3.320 -6.656 -9.893 1.00 0.61 H new ATOM 330 N GLU A 22 -4.583 -8.398 -7.925 1.00 0.38 N ATOM 331 CA GLU A 22 -4.550 -9.807 -7.437 1.00 0.40 C ATOM 332 C GLU A 22 -5.884 -10.165 -6.774 1.00 0.32 C ATOM 333 O GLU A 22 -6.378 -11.265 -6.924 1.00 0.50 O ATOM 334 CB GLU A 22 -3.419 -9.959 -6.422 1.00 0.66 C ATOM 335 CG GLU A 22 -3.373 -11.408 -5.935 1.00 0.92 C ATOM 336 CD GLU A 22 -2.036 -11.665 -5.237 1.00 1.09 C ATOM 337 OE1 GLU A 22 -1.095 -11.952 -5.958 1.00 1.05 O ATOM 338 OE2 GLU A 22 -2.030 -11.557 -4.022 1.00 2.09 O ATOM 0 H GLU A 22 -3.924 -7.763 -7.475 1.00 0.38 H new ATOM 0 HA GLU A 22 -4.383 -10.477 -8.281 1.00 0.40 H new ATOM 0 HB2 GLU A 22 -2.467 -9.685 -6.876 1.00 0.66 H new ATOM 0 HB3 GLU A 22 -3.576 -9.285 -5.580 1.00 0.66 H new ATOM 0 HG2 GLU A 22 -4.197 -11.599 -5.248 1.00 0.92 H new ATOM 0 HG3 GLU A 22 -3.494 -12.090 -6.776 1.00 0.92 H new ATOM 345 N HIS A 23 -6.436 -9.226 -6.054 1.00 0.19 N ATOM 346 CA HIS A 23 -7.738 -9.491 -5.373 1.00 0.21 C ATOM 347 C HIS A 23 -8.891 -8.922 -6.206 1.00 0.30 C ATOM 348 O HIS A 23 -10.034 -9.293 -6.027 1.00 0.51 O ATOM 349 CB HIS A 23 -7.725 -8.825 -3.998 1.00 0.24 C ATOM 350 CG HIS A 23 -6.359 -9.044 -3.342 1.00 0.23 C ATOM 351 ND1 HIS A 23 -5.965 -10.127 -2.849 1.00 0.42 N ATOM 352 CD2 HIS A 23 -5.317 -8.156 -3.154 1.00 0.32 C ATOM 353 CE1 HIS A 23 -4.791 -10.017 -2.372 1.00 0.39 C ATOM 354 NE2 HIS A 23 -4.298 -8.791 -2.523 1.00 0.22 N ATOM 0 H HIS A 23 -6.047 -8.295 -5.908 1.00 0.19 H new ATOM 0 HA HIS A 23 -7.878 -10.566 -5.264 1.00 0.21 H new ATOM 0 HB2 HIS A 23 -7.927 -7.758 -4.096 1.00 0.24 H new ATOM 0 HB3 HIS A 23 -8.513 -9.243 -3.372 1.00 0.24 H new ATOM 0 HD1 HIS A 23 -6.515 -10.986 -2.832 1.00 0.42 H new ATOM 0 HD2 HIS A 23 -5.314 -7.121 -3.461 1.00 0.32 H new ATOM 0 HE1 HIS A 23 -4.256 -10.827 -1.898 1.00 0.39 H new ATOM 362 N ASN A 24 -8.563 -8.030 -7.102 1.00 0.33 N ATOM 363 CA ASN A 24 -9.624 -7.426 -7.960 1.00 0.54 C ATOM 364 C ASN A 24 -10.777 -6.909 -7.093 1.00 0.36 C ATOM 365 O ASN A 24 -11.833 -7.511 -7.041 1.00 0.46 O ATOM 366 CB ASN A 24 -10.150 -8.486 -8.925 1.00 0.90 C ATOM 367 CG ASN A 24 -11.177 -7.850 -9.863 1.00 1.67 C ATOM 368 OD1 ASN A 24 -11.289 -6.550 -9.889 1.00 1.79 O flip ATOM 369 ND2 ASN A 24 -11.884 -8.528 -10.580 1.00 2.95 N flip ATOM 0 H ASN A 24 -7.615 -7.696 -7.276 1.00 0.33 H new ATOM 0 HA ASN A 24 -9.201 -6.591 -8.518 1.00 0.54 H new ATOM 0 HB2 ASN A 24 -9.328 -8.910 -9.501 1.00 0.90 H new ATOM 0 HB3 ASN A 24 -10.606 -9.306 -8.370 1.00 0.90 H new ATOM 0 HD21 ASN A 24 -11.801 -9.544 -10.564 1.00 2.95 H new ATOM 0 HD22 ASN A 24 -12.561 -8.081 -11.198 1.00 2.95 H new ATOM 376 N LEU A 25 -10.544 -5.800 -6.432 1.00 0.27 N ATOM 377 CA LEU A 25 -11.611 -5.214 -5.559 1.00 0.28 C ATOM 378 C LEU A 25 -12.001 -3.822 -6.067 1.00 0.37 C ATOM 379 O LEU A 25 -11.297 -3.229 -6.861 1.00 0.62 O ATOM 380 CB LEU A 25 -11.080 -5.099 -4.127 1.00 0.36 C ATOM 381 CG LEU A 25 -10.708 -6.495 -3.607 1.00 0.40 C ATOM 382 CD1 LEU A 25 -9.617 -6.360 -2.542 1.00 0.44 C ATOM 383 CD2 LEU A 25 -11.943 -7.152 -2.979 1.00 0.93 C ATOM 0 H LEU A 25 -9.668 -5.278 -6.458 1.00 0.27 H new ATOM 0 HA LEU A 25 -12.489 -5.860 -5.582 1.00 0.28 H new ATOM 0 HB2 LEU A 25 -10.208 -4.445 -4.102 1.00 0.36 H new ATOM 0 HB3 LEU A 25 -11.835 -4.648 -3.483 1.00 0.36 H new ATOM 0 HG LEU A 25 -10.347 -7.108 -4.433 1.00 0.40 H new ATOM 0 HD11 LEU A 25 -9.349 -7.348 -2.169 1.00 0.44 H new ATOM 0 HD12 LEU A 25 -8.738 -5.886 -2.979 1.00 0.44 H new ATOM 0 HD13 LEU A 25 -9.986 -5.749 -1.718 1.00 0.44 H new ATOM 0 HD21 LEU A 25 -11.680 -8.143 -2.610 1.00 0.93 H new ATOM 0 HD22 LEU A 25 -12.300 -6.539 -2.151 1.00 0.93 H new ATOM 0 HD23 LEU A 25 -12.729 -7.241 -3.729 1.00 0.93 H new ATOM 395 N ASP A 26 -13.116 -3.332 -5.599 1.00 0.46 N ATOM 396 CA ASP A 26 -13.566 -1.981 -6.046 1.00 0.60 C ATOM 397 C ASP A 26 -12.994 -0.900 -5.122 1.00 0.34 C ATOM 398 O ASP A 26 -13.329 -0.835 -3.957 1.00 0.57 O ATOM 399 CB ASP A 26 -15.093 -1.925 -6.010 1.00 0.99 C ATOM 400 CG ASP A 26 -15.593 -1.049 -7.159 1.00 1.72 C ATOM 401 OD1 ASP A 26 -14.865 -0.130 -7.496 1.00 2.50 O ATOM 402 OD2 ASP A 26 -16.676 -1.348 -7.636 1.00 2.31 O ATOM 0 H ASP A 26 -13.730 -3.802 -4.934 1.00 0.46 H new ATOM 0 HA ASP A 26 -13.210 -1.802 -7.061 1.00 0.60 H new ATOM 0 HB2 ASP A 26 -15.507 -2.929 -6.096 1.00 0.99 H new ATOM 0 HB3 ASP A 26 -15.431 -1.521 -5.056 1.00 0.99 H new ATOM 407 N ALA A 27 -12.142 -0.074 -5.666 1.00 0.23 N ATOM 408 CA ALA A 27 -11.537 1.007 -4.836 1.00 0.24 C ATOM 409 C ALA A 27 -12.558 2.124 -4.593 1.00 0.44 C ATOM 410 O ALA A 27 -12.322 3.025 -3.814 1.00 0.82 O ATOM 411 CB ALA A 27 -10.324 1.576 -5.568 1.00 0.40 C ATOM 0 H ALA A 27 -11.841 -0.100 -6.640 1.00 0.23 H new ATOM 0 HA ALA A 27 -11.233 0.594 -3.874 1.00 0.24 H new ATOM 0 HB1 ALA A 27 -9.875 2.368 -4.968 1.00 0.40 H new ATOM 0 HB2 ALA A 27 -9.592 0.784 -5.730 1.00 0.40 H new ATOM 0 HB3 ALA A 27 -10.637 1.983 -6.529 1.00 0.40 H new ATOM 417 N SER A 28 -13.671 2.039 -5.268 1.00 0.42 N ATOM 418 CA SER A 28 -14.718 3.087 -5.090 1.00 0.66 C ATOM 419 C SER A 28 -15.537 2.808 -3.826 1.00 0.57 C ATOM 420 O SER A 28 -16.230 3.672 -3.328 1.00 0.57 O ATOM 421 CB SER A 28 -15.641 3.085 -6.307 1.00 0.89 C ATOM 422 OG SER A 28 -16.911 2.729 -5.779 1.00 1.75 O ATOM 0 H SER A 28 -13.901 1.297 -5.929 1.00 0.42 H new ATOM 0 HA SER A 28 -14.238 4.060 -4.990 1.00 0.66 H new ATOM 0 HB2 SER A 28 -15.669 4.063 -6.787 1.00 0.89 H new ATOM 0 HB3 SER A 28 -15.307 2.370 -7.059 1.00 0.89 H new ATOM 0 HG SER A 28 -17.571 2.706 -6.503 1.00 1.75 H new ATOM 428 N ALA A 29 -15.439 1.602 -3.335 1.00 0.51 N ATOM 429 CA ALA A 29 -16.205 1.247 -2.104 1.00 0.43 C ATOM 430 C ALA A 29 -15.325 1.433 -0.863 1.00 0.41 C ATOM 431 O ALA A 29 -15.798 1.354 0.253 1.00 0.64 O ATOM 432 CB ALA A 29 -16.654 -0.210 -2.197 1.00 0.32 C ATOM 0 H ALA A 29 -14.868 0.853 -3.728 1.00 0.51 H new ATOM 0 HA ALA A 29 -17.075 1.899 -2.021 1.00 0.43 H new ATOM 0 HB1 ALA A 29 -17.214 -0.476 -1.301 1.00 0.32 H new ATOM 0 HB2 ALA A 29 -17.289 -0.340 -3.074 1.00 0.32 H new ATOM 0 HB3 ALA A 29 -15.780 -0.855 -2.283 1.00 0.32 H new ATOM 438 N ILE A 30 -14.062 1.676 -1.087 1.00 0.42 N ATOM 439 CA ILE A 30 -13.138 1.870 0.070 1.00 0.42 C ATOM 440 C ILE A 30 -13.098 3.351 0.465 1.00 0.77 C ATOM 441 O ILE A 30 -13.300 4.221 -0.358 1.00 0.97 O ATOM 442 CB ILE A 30 -11.728 1.409 -0.331 1.00 0.33 C ATOM 443 CG1 ILE A 30 -11.801 -0.011 -0.931 1.00 0.46 C ATOM 444 CG2 ILE A 30 -10.805 1.417 0.904 1.00 0.33 C ATOM 445 CD1 ILE A 30 -12.546 -0.950 0.027 1.00 0.50 C ATOM 0 H ILE A 30 -13.632 1.748 -2.009 1.00 0.42 H new ATOM 0 HA ILE A 30 -13.492 1.285 0.919 1.00 0.42 H new ATOM 0 HB ILE A 30 -11.322 2.091 -1.078 1.00 0.33 H new ATOM 0 HG12 ILE A 30 -12.311 0.018 -1.894 1.00 0.46 H new ATOM 0 HG13 ILE A 30 -10.795 -0.389 -1.114 1.00 0.46 H new ATOM 0 HG21 ILE A 30 -9.807 1.089 0.614 1.00 0.33 H new ATOM 0 HG22 ILE A 30 -10.752 2.426 1.312 1.00 0.33 H new ATOM 0 HG23 ILE A 30 -11.203 0.741 1.660 1.00 0.33 H new ATOM 0 HD11 ILE A 30 -12.592 -1.949 -0.406 1.00 0.50 H new ATOM 0 HD12 ILE A 30 -12.018 -0.991 0.980 1.00 0.50 H new ATOM 0 HD13 ILE A 30 -13.558 -0.577 0.188 1.00 0.50 H new ATOM 457 N LYS A 31 -12.838 3.603 1.718 1.00 1.06 N ATOM 458 CA LYS A 31 -12.782 5.021 2.184 1.00 1.40 C ATOM 459 C LYS A 31 -11.449 5.658 1.781 1.00 0.81 C ATOM 460 O LYS A 31 -10.767 6.248 2.597 1.00 1.26 O ATOM 461 CB LYS A 31 -12.923 5.052 3.706 1.00 2.06 C ATOM 462 CG LYS A 31 -13.310 6.466 4.146 1.00 2.49 C ATOM 463 CD LYS A 31 -13.502 6.483 5.664 1.00 3.28 C ATOM 464 CE LYS A 31 -14.966 6.176 5.986 1.00 3.04 C ATOM 465 NZ LYS A 31 -15.167 6.082 7.460 1.00 4.41 N ATOM 0 H LYS A 31 -12.663 2.898 2.434 1.00 1.06 H new ATOM 0 HA LYS A 31 -13.594 5.583 1.723 1.00 1.40 H new ATOM 0 HB2 LYS A 31 -13.681 4.338 4.028 1.00 2.06 H new ATOM 0 HB3 LYS A 31 -11.985 4.756 4.176 1.00 2.06 H new ATOM 0 HG2 LYS A 31 -12.534 7.175 3.857 1.00 2.49 H new ATOM 0 HG3 LYS A 31 -14.228 6.777 3.647 1.00 2.49 H new ATOM 0 HD2 LYS A 31 -12.851 5.746 6.134 1.00 3.28 H new ATOM 0 HD3 LYS A 31 -13.224 7.457 6.067 1.00 3.28 H new ATOM 0 HE2 LYS A 31 -15.606 6.956 5.575 1.00 3.04 H new ATOM 0 HE3 LYS A 31 -15.260 5.239 5.512 1.00 3.04 H new ATOM 0 HZ1 LYS A 31 -16.166 5.873 7.662 1.00 4.41 H new ATOM 0 HZ2 LYS A 31 -14.570 5.322 7.844 1.00 4.41 H new ATOM 0 HZ3 LYS A 31 -14.906 6.985 7.904 1.00 4.41 H new ATOM 479 N GLY A 32 -11.105 5.526 0.530 1.00 1.10 N ATOM 480 CA GLY A 32 -9.823 6.120 0.057 1.00 0.98 C ATOM 481 C GLY A 32 -9.757 7.604 0.421 1.00 1.00 C ATOM 482 O GLY A 32 -10.411 8.425 -0.189 1.00 1.30 O ATOM 0 H GLY A 32 -11.650 5.037 -0.180 1.00 1.10 H new ATOM 0 HA2 GLY A 32 -8.982 5.591 0.506 1.00 0.98 H new ATOM 0 HA3 GLY A 32 -9.735 6.000 -1.023 1.00 0.98 H new ATOM 486 N THR A 33 -8.967 7.917 1.412 1.00 0.89 N ATOM 487 CA THR A 33 -8.847 9.345 1.831 1.00 1.19 C ATOM 488 C THR A 33 -7.624 9.990 1.168 1.00 1.81 C ATOM 489 O THR A 33 -7.754 10.774 0.248 1.00 3.18 O ATOM 490 CB THR A 33 -8.698 9.409 3.352 1.00 1.24 C ATOM 491 OG1 THR A 33 -8.035 8.199 3.705 1.00 1.15 O ATOM 492 CG2 THR A 33 -10.054 9.345 4.050 1.00 1.02 C ATOM 0 H THR A 33 -8.404 7.254 1.946 1.00 0.89 H new ATOM 0 HA THR A 33 -9.741 9.887 1.522 1.00 1.19 H new ATOM 0 HB THR A 33 -8.186 10.328 3.637 1.00 1.24 H new ATOM 0 HG1 THR A 33 -7.902 8.170 4.676 1.00 1.15 H new ATOM 0 HG21 THR A 33 -9.910 9.393 5.129 1.00 1.02 H new ATOM 0 HG22 THR A 33 -10.669 10.185 3.728 1.00 1.02 H new ATOM 0 HG23 THR A 33 -10.553 8.411 3.792 1.00 1.02 H new ATOM 500 N GLY A 34 -6.461 9.644 1.648 1.00 0.93 N ATOM 501 CA GLY A 34 -5.225 10.227 1.057 1.00 1.41 C ATOM 502 C GLY A 34 -5.385 11.736 0.864 1.00 1.61 C ATOM 503 O GLY A 34 -6.233 12.357 1.473 1.00 1.15 O ATOM 0 H GLY A 34 -6.314 8.989 2.416 1.00 0.93 H new ATOM 0 HA2 GLY A 34 -4.374 10.026 1.707 1.00 1.41 H new ATOM 0 HA3 GLY A 34 -5.014 9.752 0.099 1.00 1.41 H new ATOM 507 N VAL A 35 -4.565 12.296 0.018 1.00 2.35 N ATOM 508 CA VAL A 35 -4.654 13.765 -0.229 1.00 2.65 C ATOM 509 C VAL A 35 -5.588 14.050 -1.410 1.00 2.80 C ATOM 510 O VAL A 35 -5.284 13.718 -2.538 1.00 3.57 O ATOM 511 CB VAL A 35 -3.259 14.305 -0.540 1.00 2.91 C ATOM 512 CG1 VAL A 35 -3.171 15.763 -0.087 1.00 2.53 C ATOM 513 CG2 VAL A 35 -2.219 13.478 0.218 1.00 3.17 C ATOM 0 H VAL A 35 -3.843 11.806 -0.510 1.00 2.35 H new ATOM 0 HA VAL A 35 -5.053 14.254 0.660 1.00 2.65 H new ATOM 0 HB VAL A 35 -3.070 14.241 -1.612 1.00 2.91 H new ATOM 0 HG11 VAL A 35 -2.177 16.153 -0.307 1.00 2.53 H new ATOM 0 HG12 VAL A 35 -3.918 16.354 -0.617 1.00 2.53 H new ATOM 0 HG13 VAL A 35 -3.355 15.822 0.986 1.00 2.53 H new ATOM 0 HG21 VAL A 35 -1.221 13.859 -0.000 1.00 3.17 H new ATOM 0 HG22 VAL A 35 -2.408 13.549 1.289 1.00 3.17 H new ATOM 0 HG23 VAL A 35 -2.285 12.436 -0.094 1.00 3.17 H new ATOM 523 N GLY A 36 -6.706 14.660 -1.124 1.00 2.25 N ATOM 524 CA GLY A 36 -7.669 14.974 -2.218 1.00 2.40 C ATOM 525 C GLY A 36 -8.659 13.824 -2.406 1.00 2.08 C ATOM 526 O GLY A 36 -9.394 13.786 -3.374 1.00 2.35 O ATOM 0 H GLY A 36 -6.993 14.952 -0.190 1.00 2.25 H new ATOM 0 HA2 GLY A 36 -8.209 15.892 -1.983 1.00 2.40 H new ATOM 0 HA3 GLY A 36 -7.128 15.151 -3.147 1.00 2.40 H new ATOM 530 N GLY A 37 -8.660 12.908 -1.476 1.00 1.57 N ATOM 531 CA GLY A 37 -9.597 11.754 -1.588 1.00 1.36 C ATOM 532 C GLY A 37 -8.945 10.611 -2.367 1.00 1.43 C ATOM 533 O GLY A 37 -9.615 9.854 -3.040 1.00 1.62 O ATOM 0 H GLY A 37 -8.059 12.908 -0.652 1.00 1.57 H new ATOM 0 HA2 GLY A 37 -9.880 11.410 -0.593 1.00 1.36 H new ATOM 0 HA3 GLY A 37 -10.513 12.068 -2.089 1.00 1.36 H new ATOM 537 N ARG A 38 -7.649 10.507 -2.258 1.00 1.35 N ATOM 538 CA ARG A 38 -6.939 9.417 -2.987 1.00 1.42 C ATOM 539 C ARG A 38 -7.000 8.116 -2.179 1.00 1.22 C ATOM 540 O ARG A 38 -7.258 8.132 -0.992 1.00 1.35 O ATOM 541 CB ARG A 38 -5.480 9.820 -3.196 1.00 1.54 C ATOM 542 CG ARG A 38 -5.069 9.487 -4.632 1.00 2.50 C ATOM 543 CD ARG A 38 -3.546 9.572 -4.751 1.00 2.48 C ATOM 544 NE ARG A 38 -2.989 8.190 -4.812 1.00 3.39 N ATOM 545 CZ ARG A 38 -2.142 7.881 -5.756 1.00 4.16 C ATOM 546 NH1 ARG A 38 -1.007 8.522 -5.820 1.00 3.85 N ATOM 547 NH2 ARG A 38 -2.457 6.939 -6.603 1.00 5.39 N ATOM 0 H ARG A 38 -7.055 11.122 -1.702 1.00 1.35 H new ATOM 0 HA ARG A 38 -7.421 9.257 -3.952 1.00 1.42 H new ATOM 0 HB2 ARG A 38 -5.354 10.886 -3.006 1.00 1.54 H new ATOM 0 HB3 ARG A 38 -4.839 9.292 -2.490 1.00 1.54 H new ATOM 0 HG2 ARG A 38 -5.411 8.487 -4.899 1.00 2.50 H new ATOM 0 HG3 ARG A 38 -5.540 10.181 -5.328 1.00 2.50 H new ATOM 0 HD2 ARG A 38 -3.268 10.130 -5.645 1.00 2.48 H new ATOM 0 HD3 ARG A 38 -3.131 10.109 -3.898 1.00 2.48 H new ATOM 0 HE ARG A 38 -3.267 7.492 -4.122 1.00 3.39 H new ATOM 0 HH11 ARG A 38 -0.794 9.251 -5.139 1.00 3.85 H new ATOM 0 HH12 ARG A 38 -0.333 8.294 -6.551 1.00 3.85 H new ATOM 0 HH21 ARG A 38 -3.353 6.458 -6.521 1.00 5.39 H new ATOM 0 HH22 ARG A 38 -1.808 6.684 -7.347 1.00 5.39 H new ATOM 561 N LEU A 39 -6.759 7.017 -2.841 1.00 0.95 N ATOM 562 CA LEU A 39 -6.799 5.707 -2.126 1.00 0.75 C ATOM 563 C LEU A 39 -5.387 5.302 -1.690 1.00 0.66 C ATOM 564 O LEU A 39 -4.541 5.009 -2.512 1.00 0.90 O ATOM 565 CB LEU A 39 -7.379 4.643 -3.071 1.00 0.82 C ATOM 566 CG LEU A 39 -7.189 3.241 -2.470 1.00 0.64 C ATOM 567 CD1 LEU A 39 -7.690 3.229 -1.024 1.00 0.83 C ATOM 568 CD2 LEU A 39 -8.005 2.237 -3.286 1.00 0.88 C ATOM 0 H LEU A 39 -6.538 6.968 -3.836 1.00 0.95 H new ATOM 0 HA LEU A 39 -7.425 5.794 -1.238 1.00 0.75 H new ATOM 0 HB2 LEU A 39 -8.439 4.834 -3.239 1.00 0.82 H new ATOM 0 HB3 LEU A 39 -6.887 4.701 -4.042 1.00 0.82 H new ATOM 0 HG LEU A 39 -6.132 2.975 -2.492 1.00 0.64 H new ATOM 0 HD11 LEU A 39 -7.554 2.234 -0.600 1.00 0.83 H new ATOM 0 HD12 LEU A 39 -7.125 3.954 -0.437 1.00 0.83 H new ATOM 0 HD13 LEU A 39 -8.748 3.491 -1.003 1.00 0.83 H new ATOM 0 HD21 LEU A 39 -7.877 1.239 -2.868 1.00 0.88 H new ATOM 0 HD22 LEU A 39 -9.059 2.512 -3.252 1.00 0.88 H new ATOM 0 HD23 LEU A 39 -7.661 2.244 -4.320 1.00 0.88 H new ATOM 580 N THR A 40 -5.162 5.297 -0.405 1.00 0.43 N ATOM 581 CA THR A 40 -3.812 4.914 0.101 1.00 0.44 C ATOM 582 C THR A 40 -3.778 3.418 0.437 1.00 0.32 C ATOM 583 O THR A 40 -4.653 2.672 0.045 1.00 0.23 O ATOM 584 CB THR A 40 -3.499 5.730 1.358 1.00 0.53 C ATOM 585 OG1 THR A 40 -4.725 5.763 2.083 1.00 1.05 O ATOM 586 CG2 THR A 40 -3.194 7.186 1.017 1.00 0.76 C ATOM 0 H THR A 40 -5.847 5.539 0.311 1.00 0.43 H new ATOM 0 HA THR A 40 -3.067 5.118 -0.668 1.00 0.44 H new ATOM 0 HB THR A 40 -2.650 5.294 1.884 1.00 0.53 H new ATOM 0 HG1 THR A 40 -5.262 4.976 1.853 1.00 1.05 H new ATOM 0 HG21 THR A 40 -2.976 7.736 1.932 1.00 0.76 H new ATOM 0 HG22 THR A 40 -2.331 7.231 0.353 1.00 0.76 H new ATOM 0 HG23 THR A 40 -4.057 7.632 0.522 1.00 0.76 H new ATOM 594 N ARG A 41 -2.766 3.015 1.156 1.00 0.39 N ATOM 595 CA ARG A 41 -2.660 1.572 1.526 1.00 0.37 C ATOM 596 C ARG A 41 -3.281 1.333 2.907 1.00 0.41 C ATOM 597 O ARG A 41 -3.704 0.239 3.219 1.00 0.40 O ATOM 598 CB ARG A 41 -1.185 1.173 1.556 1.00 0.49 C ATOM 599 CG ARG A 41 -1.081 -0.354 1.571 1.00 0.52 C ATOM 600 CD ARG A 41 0.349 -0.754 1.938 1.00 0.77 C ATOM 601 NE ARG A 41 0.589 -2.154 1.486 1.00 0.96 N ATOM 602 CZ ARG A 41 1.050 -3.032 2.335 1.00 0.90 C ATOM 603 NH1 ARG A 41 0.451 -3.169 3.486 1.00 1.16 N ATOM 604 NH2 ARG A 41 2.092 -3.744 2.003 1.00 1.93 N ATOM 0 H ARG A 41 -2.015 3.613 1.501 1.00 0.39 H new ATOM 0 HA ARG A 41 -3.195 0.971 0.790 1.00 0.37 H new ATOM 0 HB2 ARG A 41 -0.668 1.577 0.685 1.00 0.49 H new ATOM 0 HB3 ARG A 41 -0.700 1.592 2.438 1.00 0.49 H new ATOM 0 HG2 ARG A 41 -1.785 -0.772 2.291 1.00 0.52 H new ATOM 0 HG3 ARG A 41 -1.346 -0.759 0.594 1.00 0.52 H new ATOM 0 HD2 ARG A 41 1.062 -0.078 1.467 1.00 0.77 H new ATOM 0 HD3 ARG A 41 0.498 -0.675 3.015 1.00 0.77 H new ATOM 0 HE ARG A 41 0.395 -2.424 0.522 1.00 0.96 H new ATOM 0 HH11 ARG A 41 -0.362 -2.595 3.709 1.00 1.16 H new ATOM 0 HH12 ARG A 41 0.796 -3.850 4.163 1.00 1.16 H new ATOM 0 HH21 ARG A 41 2.532 -3.610 1.093 1.00 1.93 H new ATOM 0 HH22 ARG A 41 2.466 -4.435 2.654 1.00 1.93 H new ATOM 618 N GLU A 42 -3.322 2.366 3.704 1.00 0.49 N ATOM 619 CA GLU A 42 -3.912 2.218 5.067 1.00 0.53 C ATOM 620 C GLU A 42 -5.442 2.240 4.987 1.00 0.52 C ATOM 621 O GLU A 42 -6.106 2.658 5.916 1.00 1.00 O ATOM 622 CB GLU A 42 -3.431 3.370 5.947 1.00 0.59 C ATOM 623 CG GLU A 42 -3.054 2.826 7.326 1.00 0.73 C ATOM 624 CD GLU A 42 -1.747 2.038 7.218 1.00 1.22 C ATOM 625 OE1 GLU A 42 -1.315 1.858 6.092 1.00 2.14 O ATOM 626 OE2 GLU A 42 -1.254 1.661 8.269 1.00 2.10 O ATOM 0 H GLU A 42 -2.976 3.298 3.474 1.00 0.49 H new ATOM 0 HA GLU A 42 -3.596 1.266 5.494 1.00 0.53 H new ATOM 0 HB2 GLU A 42 -2.572 3.859 5.489 1.00 0.59 H new ATOM 0 HB3 GLU A 42 -4.214 4.123 6.041 1.00 0.59 H new ATOM 0 HG2 GLU A 42 -2.940 3.646 8.035 1.00 0.73 H new ATOM 0 HG3 GLU A 42 -3.849 2.184 7.706 1.00 0.73 H new ATOM 633 N ASP A 43 -5.965 1.788 3.874 1.00 0.17 N ATOM 634 CA ASP A 43 -7.453 1.770 3.702 1.00 0.20 C ATOM 635 C ASP A 43 -7.912 0.388 3.225 1.00 0.30 C ATOM 636 O ASP A 43 -8.741 -0.243 3.850 1.00 0.62 O ATOM 637 CB ASP A 43 -7.846 2.822 2.666 1.00 0.21 C ATOM 638 CG ASP A 43 -7.131 4.138 2.984 1.00 0.74 C ATOM 639 OD1 ASP A 43 -6.823 4.318 4.150 1.00 1.02 O ATOM 640 OD2 ASP A 43 -6.934 4.888 2.043 1.00 1.91 O ATOM 0 H ASP A 43 -5.431 1.433 3.081 1.00 0.17 H new ATOM 0 HA ASP A 43 -7.930 1.990 4.657 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -7.578 2.482 1.666 1.00 0.21 H new ATOM 0 HB3 ASP A 43 -8.926 2.971 2.673 1.00 0.21 H new ATOM 645 N VAL A 44 -7.363 -0.050 2.125 1.00 0.12 N ATOM 646 CA VAL A 44 -7.757 -1.388 1.594 1.00 0.17 C ATOM 647 C VAL A 44 -7.497 -2.473 2.645 1.00 0.23 C ATOM 648 O VAL A 44 -8.204 -3.460 2.710 1.00 0.36 O ATOM 649 CB VAL A 44 -6.937 -1.688 0.341 1.00 0.32 C ATOM 650 CG1 VAL A 44 -7.547 -2.889 -0.385 1.00 0.29 C ATOM 651 CG2 VAL A 44 -6.971 -0.471 -0.585 1.00 0.39 C ATOM 0 H VAL A 44 -6.666 0.453 1.576 1.00 0.12 H new ATOM 0 HA VAL A 44 -8.820 -1.379 1.352 1.00 0.17 H new ATOM 0 HB VAL A 44 -5.907 -1.911 0.620 1.00 0.32 H new ATOM 0 HG11 VAL A 44 -6.965 -3.107 -1.280 1.00 0.29 H new ATOM 0 HG12 VAL A 44 -7.537 -3.757 0.275 1.00 0.29 H new ATOM 0 HG13 VAL A 44 -8.575 -2.660 -0.667 1.00 0.29 H new ATOM 0 HG21 VAL A 44 -6.387 -0.679 -1.481 1.00 0.39 H new ATOM 0 HG22 VAL A 44 -8.002 -0.256 -0.865 1.00 0.39 H new ATOM 0 HG23 VAL A 44 -6.548 0.391 -0.069 1.00 0.39 H new ATOM 661 N GLU A 45 -6.487 -2.266 3.446 1.00 0.21 N ATOM 662 CA GLU A 45 -6.168 -3.276 4.497 1.00 0.34 C ATOM 663 C GLU A 45 -7.445 -3.693 5.235 1.00 0.34 C ATOM 664 O GLU A 45 -7.707 -4.866 5.413 1.00 0.34 O ATOM 665 CB GLU A 45 -5.181 -2.668 5.493 1.00 0.60 C ATOM 666 CG GLU A 45 -4.900 -3.681 6.603 1.00 1.25 C ATOM 667 CD GLU A 45 -3.399 -3.705 6.899 1.00 0.68 C ATOM 668 OE1 GLU A 45 -2.662 -3.878 5.941 1.00 1.01 O ATOM 669 OE2 GLU A 45 -3.074 -3.551 8.064 1.00 1.57 O ATOM 0 H GLU A 45 -5.875 -1.451 3.420 1.00 0.21 H new ATOM 0 HA GLU A 45 -5.728 -4.156 4.027 1.00 0.34 H new ATOM 0 HB2 GLU A 45 -4.254 -2.399 4.987 1.00 0.60 H new ATOM 0 HB3 GLU A 45 -5.591 -1.751 5.916 1.00 0.60 H new ATOM 0 HG2 GLU A 45 -5.455 -3.415 7.502 1.00 1.25 H new ATOM 0 HG3 GLU A 45 -5.238 -4.672 6.301 1.00 1.25 H new ATOM 676 N LYS A 46 -8.211 -2.721 5.648 1.00 0.44 N ATOM 677 CA LYS A 46 -9.474 -3.043 6.374 1.00 0.62 C ATOM 678 C LYS A 46 -10.550 -3.498 5.384 1.00 0.67 C ATOM 679 O LYS A 46 -11.690 -3.086 5.469 1.00 1.25 O ATOM 680 CB LYS A 46 -9.957 -1.795 7.114 1.00 0.66 C ATOM 681 CG LYS A 46 -9.099 -1.587 8.362 1.00 0.25 C ATOM 682 CD LYS A 46 -9.820 -2.182 9.573 1.00 1.71 C ATOM 683 CE LYS A 46 -8.934 -2.030 10.810 1.00 2.08 C ATOM 684 NZ LYS A 46 -9.612 -1.191 11.838 1.00 1.99 N ATOM 0 H LYS A 46 -8.021 -1.728 5.517 1.00 0.44 H new ATOM 0 HA LYS A 46 -9.286 -3.848 7.085 1.00 0.62 H new ATOM 0 HB2 LYS A 46 -9.891 -0.923 6.463 1.00 0.66 H new ATOM 0 HB3 LYS A 46 -11.005 -1.906 7.393 1.00 0.66 H new ATOM 0 HG2 LYS A 46 -8.127 -2.062 8.233 1.00 0.25 H new ATOM 0 HG3 LYS A 46 -8.916 -0.524 8.519 1.00 0.25 H new ATOM 0 HD2 LYS A 46 -10.773 -1.676 9.729 1.00 1.71 H new ATOM 0 HD3 LYS A 46 -10.043 -3.234 9.398 1.00 1.71 H new ATOM 0 HE2 LYS A 46 -8.708 -3.012 11.225 1.00 2.08 H new ATOM 0 HE3 LYS A 46 -7.984 -1.575 10.530 1.00 2.08 H new ATOM 0 HZ1 LYS A 46 -8.997 -1.098 12.671 1.00 1.99 H new ATOM 0 HZ2 LYS A 46 -9.806 -0.248 11.444 1.00 1.99 H new ATOM 0 HZ3 LYS A 46 -10.507 -1.640 12.117 1.00 1.99 H new ATOM 698 N HIS A 47 -10.164 -4.342 4.467 1.00 0.60 N ATOM 699 CA HIS A 47 -11.151 -4.835 3.464 1.00 0.59 C ATOM 700 C HIS A 47 -10.848 -6.290 3.091 1.00 0.65 C ATOM 701 O HIS A 47 -11.712 -7.142 3.150 1.00 0.62 O ATOM 702 CB HIS A 47 -11.069 -3.961 2.213 1.00 0.49 C ATOM 703 CG HIS A 47 -12.422 -3.970 1.498 1.00 0.47 C ATOM 704 ND1 HIS A 47 -13.476 -3.460 1.949 1.00 0.38 N ATOM 705 CD2 HIS A 47 -12.769 -4.504 0.272 1.00 0.68 C ATOM 706 CE1 HIS A 47 -14.445 -3.617 1.142 1.00 0.53 C ATOM 707 NE2 HIS A 47 -14.086 -4.273 0.042 1.00 0.76 N ATOM 0 H HIS A 47 -9.217 -4.709 4.368 1.00 0.60 H new ATOM 0 HA HIS A 47 -12.153 -4.783 3.891 1.00 0.59 H new ATOM 0 HB2 HIS A 47 -10.796 -2.942 2.485 1.00 0.49 H new ATOM 0 HB3 HIS A 47 -10.290 -4.332 1.547 1.00 0.49 H new ATOM 0 HD2 HIS A 47 -12.098 -5.023 -0.397 1.00 0.68 H new ATOM 0 HE1 HIS A 47 -15.447 -3.258 1.328 1.00 0.53 H new ATOM 0 HE2 HIS A 47 -14.653 -4.534 -0.764 1.00 0.76 H new ATOM 715 N LEU A 48 -9.624 -6.544 2.715 1.00 0.82 N ATOM 716 CA LEU A 48 -9.246 -7.937 2.335 1.00 0.89 C ATOM 717 C LEU A 48 -9.703 -8.924 3.415 1.00 1.05 C ATOM 718 O LEU A 48 -9.844 -8.565 4.568 1.00 0.54 O ATOM 719 CB LEU A 48 -7.729 -8.020 2.180 1.00 0.73 C ATOM 720 CG LEU A 48 -7.355 -7.703 0.730 1.00 0.86 C ATOM 721 CD1 LEU A 48 -5.915 -7.187 0.683 1.00 0.74 C ATOM 722 CD2 LEU A 48 -7.460 -8.978 -0.108 1.00 0.93 C ATOM 0 H LEU A 48 -8.875 -5.855 2.654 1.00 0.82 H new ATOM 0 HA LEU A 48 -9.731 -8.195 1.394 1.00 0.89 H new ATOM 0 HB2 LEU A 48 -7.243 -7.316 2.856 1.00 0.73 H new ATOM 0 HB3 LEU A 48 -7.377 -9.016 2.450 1.00 0.73 H new ATOM 0 HG LEU A 48 -8.031 -6.946 0.333 1.00 0.86 H new ATOM 0 HD11 LEU A 48 -5.643 -6.960 -0.348 1.00 0.74 H new ATOM 0 HD12 LEU A 48 -5.832 -6.284 1.288 1.00 0.74 H new ATOM 0 HD13 LEU A 48 -5.242 -7.949 1.076 1.00 0.74 H new ATOM 0 HD21 LEU A 48 -7.194 -8.757 -1.142 1.00 0.93 H new ATOM 0 HD22 LEU A 48 -6.779 -9.731 0.288 1.00 0.93 H new ATOM 0 HD23 LEU A 48 -8.482 -9.356 -0.069 1.00 0.93 H new