USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 238 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 Set 1.1: A 34 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Set 1.2: A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.063 X(o=-0.063,f=0) USER MOD Single : A 21 MET CE :methyl 168:sc= -2.26 (180deg=-3.1) USER MOD Single : A 26 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.576 K(o=-0.58,f=-4.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.15) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.174 10.802 -12.386 1.00 0.55 N ATOM 187 CA HIS A 13 -1.115 11.324 -11.534 1.00 0.54 C ATOM 188 C HIS A 13 -1.302 10.846 -10.095 1.00 0.45 C ATOM 189 O HIS A 13 -0.391 10.273 -9.498 1.00 0.39 O ATOM 190 CB HIS A 13 -1.055 12.854 -11.636 1.00 0.62 C ATOM 191 CG HIS A 13 0.150 13.478 -10.971 1.00 1.22 C ATOM 192 ND1 HIS A 13 0.204 14.747 -10.435 1.00 2.83 N ATOM 193 CD2 HIS A 13 1.398 12.926 -10.845 1.00 1.57 C ATOM 194 CE1 HIS A 13 1.458 14.948 -9.996 1.00 2.89 C ATOM 195 NE2 HIS A 13 2.222 13.868 -10.227 1.00 1.99 N ATOM 0 HA HIS A 13 -0.155 10.938 -11.878 1.00 0.54 H new ATOM 0 HB2 HIS A 13 -1.060 13.136 -12.689 1.00 0.62 H new ATOM 0 HB3 HIS A 13 -1.958 13.271 -11.190 1.00 0.62 H new ATOM 0 HD2 HIS A 13 1.692 11.938 -11.167 1.00 1.57 H new ATOM 0 HE1 HIS A 13 1.804 15.855 -9.522 1.00 2.89 H new ATOM 0 HE2 HIS A 13 3.209 13.758 -9.996 1.00 1.99 H new ATOM 203 N LEU A 14 -2.493 11.056 -9.531 1.00 0.49 N ATOM 204 CA LEU A 14 -2.759 10.750 -8.129 1.00 0.47 C ATOM 205 C LEU A 14 -2.870 9.254 -7.868 1.00 0.44 C ATOM 206 O LEU A 14 -2.989 8.865 -6.713 1.00 0.44 O ATOM 207 CB LEU A 14 -3.971 11.531 -7.589 1.00 0.68 C ATOM 208 CG LEU A 14 -5.356 10.926 -7.890 1.00 1.50 C ATOM 209 CD1 LEU A 14 -5.840 9.905 -6.849 1.00 2.45 C ATOM 210 CD2 LEU A 14 -6.397 12.046 -7.951 1.00 2.31 C ATOM 0 H LEU A 14 -3.294 11.441 -10.032 1.00 0.49 H new ATOM 0 HA LEU A 14 -1.890 11.091 -7.567 1.00 0.47 H new ATOM 0 HB2 LEU A 14 -3.865 11.625 -6.508 1.00 0.68 H new ATOM 0 HB3 LEU A 14 -3.940 12.540 -8.001 1.00 0.68 H new ATOM 0 HG LEU A 14 -5.246 10.402 -8.839 1.00 1.50 H new ATOM 0 HD11 LEU A 14 -6.822 9.529 -7.137 1.00 2.45 H new ATOM 0 HD12 LEU A 14 -5.135 9.076 -6.797 1.00 2.45 H new ATOM 0 HD13 LEU A 14 -5.908 10.385 -5.873 1.00 2.45 H new ATOM 0 HD21 LEU A 14 -7.378 11.620 -8.164 1.00 2.31 H new ATOM 0 HD22 LEU A 14 -6.428 12.567 -6.994 1.00 2.31 H new ATOM 0 HD23 LEU A 14 -6.128 12.750 -8.739 1.00 2.31 H new ATOM 235 N ARG A 16 -0.321 7.573 -8.057 1.00 0.42 N ATOM 236 CA ARG A 16 0.871 7.450 -7.229 1.00 0.43 C ATOM 237 C ARG A 16 0.636 7.826 -5.761 1.00 0.44 C ATOM 238 O ARG A 16 1.571 7.851 -4.971 1.00 0.68 O ATOM 239 CB ARG A 16 2.067 8.172 -7.865 1.00 0.50 C ATOM 240 CG ARG A 16 2.984 7.153 -8.551 1.00 0.67 C ATOM 241 CD ARG A 16 2.227 6.274 -9.555 1.00 0.66 C ATOM 242 NE ARG A 16 3.144 5.415 -10.310 1.00 0.98 N ATOM 243 CZ ARG A 16 2.854 4.865 -11.494 1.00 1.38 C ATOM 244 NH1 ARG A 16 1.599 4.895 -11.949 1.00 2.08 N ATOM 245 NH2 ARG A 16 3.809 4.298 -12.230 1.00 1.67 N ATOM 0 HA ARG A 16 1.126 6.391 -7.195 1.00 0.43 H new ATOM 0 HB2 ARG A 16 1.716 8.906 -8.591 1.00 0.50 H new ATOM 0 HB3 ARG A 16 2.622 8.718 -7.102 1.00 0.50 H new ATOM 0 HG2 ARG A 16 3.788 7.679 -9.066 1.00 0.67 H new ATOM 0 HG3 ARG A 16 3.450 6.520 -7.796 1.00 0.67 H new ATOM 0 HD2 ARG A 16 1.501 5.657 -9.026 1.00 0.66 H new ATOM 0 HD3 ARG A 16 1.667 6.906 -10.244 1.00 0.66 H new ATOM 0 HE ARG A 16 4.061 5.225 -9.907 1.00 0.98 H new ATOM 0 HH11 ARG A 16 0.866 5.336 -11.394 1.00 2.08 H new ATOM 0 HH12 ARG A 16 1.374 4.477 -12.852 1.00 2.08 H new ATOM 0 HH21 ARG A 16 4.771 4.281 -11.892 1.00 1.67 H new ATOM 0 HH22 ARG A 16 3.578 3.881 -13.132 1.00 1.67 H new ATOM 259 N GLU A 17 -0.618 8.033 -5.380 1.00 0.34 N ATOM 260 CA GLU A 17 -1.115 8.237 -4.039 1.00 0.38 C ATOM 261 C GLU A 17 -2.060 7.075 -3.716 1.00 0.40 C ATOM 262 O GLU A 17 -1.792 6.210 -2.891 1.00 0.41 O ATOM 263 CB GLU A 17 -1.772 9.617 -3.983 1.00 0.50 C ATOM 264 CG GLU A 17 -1.090 10.548 -2.978 1.00 0.58 C ATOM 265 CD GLU A 17 -1.514 11.998 -3.218 1.00 1.53 C ATOM 266 OE1 GLU A 17 -1.060 12.563 -4.239 1.00 2.71 O ATOM 267 OE2 GLU A 17 -2.295 12.517 -2.392 1.00 2.20 O ATOM 0 H GLU A 17 -1.372 8.064 -6.066 1.00 0.34 H new ATOM 0 HA GLU A 17 -0.332 8.234 -3.280 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -1.742 10.071 -4.973 1.00 0.50 H new ATOM 0 HB3 GLU A 17 -2.823 9.505 -3.716 1.00 0.50 H new ATOM 0 HG2 GLU A 17 -1.351 10.250 -1.962 1.00 0.58 H new ATOM 0 HG3 GLU A 17 -0.007 10.460 -3.068 1.00 0.58 H new ATOM 274 N VAL A 18 -3.159 6.960 -4.441 1.00 0.46 N ATOM 275 CA VAL A 18 -4.224 6.042 -4.034 1.00 0.53 C ATOM 276 C VAL A 18 -3.885 4.592 -4.386 1.00 0.51 C ATOM 277 O VAL A 18 -4.583 3.681 -3.955 1.00 0.58 O ATOM 278 CB VAL A 18 -5.579 6.481 -4.643 1.00 0.64 C ATOM 279 CG1 VAL A 18 -6.206 5.531 -5.680 1.00 0.70 C ATOM 280 CG2 VAL A 18 -6.609 6.638 -3.528 1.00 0.75 C ATOM 0 H VAL A 18 -3.342 7.478 -5.300 1.00 0.46 H new ATOM 0 HA VAL A 18 -4.314 6.087 -2.949 1.00 0.53 H new ATOM 0 HB VAL A 18 -5.338 7.407 -5.166 1.00 0.64 H new ATOM 0 HG11 VAL A 18 -7.150 5.948 -6.031 1.00 0.70 H new ATOM 0 HG12 VAL A 18 -5.525 5.412 -6.523 1.00 0.70 H new ATOM 0 HG13 VAL A 18 -6.387 4.559 -5.221 1.00 0.70 H new ATOM 0 HG21 VAL A 18 -7.563 6.947 -3.955 1.00 0.75 H new ATOM 0 HG22 VAL A 18 -6.734 5.686 -3.011 1.00 0.75 H new ATOM 0 HG23 VAL A 18 -6.267 7.393 -2.820 1.00 0.75 H new ATOM 290 N LEU A 19 -2.808 4.364 -5.139 1.00 0.44 N ATOM 291 CA LEU A 19 -2.324 3.052 -5.499 1.00 0.46 C ATOM 292 C LEU A 19 -0.935 2.834 -4.936 1.00 0.39 C ATOM 293 O LEU A 19 -0.680 1.760 -4.420 1.00 0.39 O ATOM 294 CB LEU A 19 -2.385 2.873 -7.015 1.00 0.54 C ATOM 295 CG LEU A 19 -2.302 1.398 -7.429 1.00 0.64 C ATOM 296 CD1 LEU A 19 -3.174 1.175 -8.666 1.00 0.76 C ATOM 297 CD2 LEU A 19 -0.866 0.978 -7.763 1.00 0.72 C ATOM 0 H LEU A 19 -2.238 5.118 -5.522 1.00 0.44 H new ATOM 0 HA LEU A 19 -2.964 2.287 -5.060 1.00 0.46 H new ATOM 0 HB2 LEU A 19 -3.313 3.303 -7.393 1.00 0.54 H new ATOM 0 HB3 LEU A 19 -1.567 3.425 -7.477 1.00 0.54 H new ATOM 0 HG LEU A 19 -2.649 0.797 -6.589 1.00 0.64 H new ATOM 0 HD11 LEU A 19 -3.120 0.128 -8.966 1.00 0.76 H new ATOM 0 HD12 LEU A 19 -4.207 1.433 -8.434 1.00 0.76 H new ATOM 0 HD13 LEU A 19 -2.817 1.805 -9.481 1.00 0.76 H new ATOM 0 HD21 LEU A 19 -0.852 -0.073 -8.051 1.00 0.72 H new ATOM 0 HD22 LEU A 19 -0.492 1.585 -8.587 1.00 0.72 H new ATOM 0 HD23 LEU A 19 -0.232 1.123 -6.888 1.00 0.72 H new ATOM 309 N GLU A 20 -0.036 3.813 -4.999 1.00 0.36 N ATOM 310 CA GLU A 20 1.300 3.645 -4.452 1.00 0.34 C ATOM 311 C GLU A 20 1.245 3.711 -2.930 1.00 0.28 C ATOM 312 O GLU A 20 1.810 2.856 -2.260 1.00 0.32 O ATOM 313 CB GLU A 20 2.248 4.710 -5.014 1.00 0.41 C ATOM 314 CG GLU A 20 3.631 4.172 -5.399 1.00 0.66 C ATOM 315 CD GLU A 20 3.587 3.542 -6.801 1.00 2.46 C ATOM 316 OE1 GLU A 20 2.956 2.469 -6.913 1.00 3.83 O ATOM 317 OE2 GLU A 20 4.132 4.155 -7.754 1.00 3.38 O ATOM 0 H GLU A 20 -0.211 4.725 -5.422 1.00 0.36 H new ATOM 0 HA GLU A 20 1.685 2.668 -4.744 1.00 0.34 H new ATOM 0 HB2 GLU A 20 1.789 5.164 -5.892 1.00 0.41 H new ATOM 0 HB3 GLU A 20 2.370 5.500 -4.273 1.00 0.41 H new ATOM 0 HG2 GLU A 20 4.362 4.981 -5.379 1.00 0.66 H new ATOM 0 HG3 GLU A 20 3.956 3.430 -4.670 1.00 0.66 H new ATOM 324 N MET A 21 0.561 4.710 -2.366 1.00 0.28 N ATOM 325 CA MET A 21 0.437 4.858 -0.928 1.00 0.32 C ATOM 326 C MET A 21 -0.480 3.775 -0.401 1.00 0.30 C ATOM 327 O MET A 21 -0.161 3.166 0.607 1.00 0.29 O ATOM 328 CB MET A 21 -0.097 6.243 -0.529 1.00 0.45 C ATOM 329 CG MET A 21 0.898 6.983 0.362 1.00 0.68 C ATOM 330 SD MET A 21 2.469 7.370 -0.465 1.00 2.84 S ATOM 331 CE MET A 21 1.852 8.055 -2.031 1.00 3.15 C ATOM 0 H MET A 21 0.081 5.434 -2.900 1.00 0.28 H new ATOM 0 HA MET A 21 1.430 4.762 -0.489 1.00 0.32 H new ATOM 0 HB2 MET A 21 -0.294 6.831 -1.425 1.00 0.45 H new ATOM 0 HB3 MET A 21 -1.046 6.132 -0.005 1.00 0.45 H new ATOM 0 HG2 MET A 21 0.442 7.910 0.709 1.00 0.68 H new ATOM 0 HG3 MET A 21 1.102 6.378 1.245 1.00 0.68 H new ATOM 0 HE1 MET A 21 2.671 8.536 -2.565 1.00 3.15 H new ATOM 0 HE2 MET A 21 1.442 7.252 -2.643 1.00 3.15 H new ATOM 0 HE3 MET A 21 1.073 8.789 -1.825 1.00 3.15 H new ATOM 341 N ALA A 22 -1.612 3.513 -1.058 1.00 0.34 N ATOM 342 CA ALA A 22 -2.467 2.425 -0.588 1.00 0.39 C ATOM 343 C ALA A 22 -1.730 1.084 -0.634 1.00 0.34 C ATOM 344 O ALA A 22 -1.782 0.302 0.314 1.00 0.34 O ATOM 345 CB ALA A 22 -3.757 2.350 -1.401 1.00 0.49 C ATOM 0 H ALA A 22 -1.946 4.015 -1.881 1.00 0.34 H new ATOM 0 HA ALA A 22 -2.727 2.637 0.449 1.00 0.39 H new ATOM 0 HB1 ALA A 22 -4.374 1.532 -1.030 1.00 0.49 H new ATOM 0 HB2 ALA A 22 -4.303 3.289 -1.305 1.00 0.49 H new ATOM 0 HB3 ALA A 22 -3.516 2.176 -2.450 1.00 0.49 H new ATOM 351 N ARG A 23 -1.058 0.779 -1.747 1.00 0.33 N ATOM 352 CA ARG A 23 -0.402 -0.512 -1.896 1.00 0.35 C ATOM 353 C ARG A 23 0.766 -0.636 -0.935 1.00 0.29 C ATOM 354 O ARG A 23 1.010 -1.726 -0.438 1.00 0.32 O ATOM 355 CB ARG A 23 0.039 -0.765 -3.341 1.00 0.44 C ATOM 356 CG ARG A 23 0.729 -2.124 -3.473 1.00 1.27 C ATOM 357 CD ARG A 23 0.756 -2.594 -4.933 1.00 1.44 C ATOM 358 NE ARG A 23 -0.231 -3.660 -5.173 1.00 2.02 N ATOM 359 CZ ARG A 23 -0.053 -4.958 -4.886 1.00 2.96 C ATOM 360 NH1 ARG A 23 1.102 -5.379 -4.368 1.00 3.63 N ATOM 361 NH2 ARG A 23 -1.032 -5.835 -5.110 1.00 4.25 N ATOM 0 H ARG A 23 -0.957 1.404 -2.547 1.00 0.33 H new ATOM 0 HA ARG A 23 -1.132 -1.282 -1.646 1.00 0.35 H new ATOM 0 HB2 ARG A 23 -0.827 -0.727 -4.001 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.719 0.025 -3.661 1.00 0.44 H new ATOM 0 HG2 ARG A 23 1.748 -2.056 -3.091 1.00 1.27 H new ATOM 0 HG3 ARG A 23 0.208 -2.860 -2.861 1.00 1.27 H new ATOM 0 HD2 ARG A 23 0.550 -1.751 -5.592 1.00 1.44 H new ATOM 0 HD3 ARG A 23 1.753 -2.957 -5.182 1.00 1.44 H new ATOM 0 HE ARG A 23 -1.121 -3.390 -5.591 1.00 2.02 H new ATOM 0 HH11 ARG A 23 1.853 -4.713 -4.189 1.00 3.63 H new ATOM 0 HH12 ARG A 23 1.234 -6.367 -4.151 1.00 3.63 H new ATOM 0 HH21 ARG A 23 -1.920 -5.520 -5.501 1.00 4.25 H new ATOM 0 HH22 ARG A 23 -0.893 -6.821 -4.891 1.00 4.25 H new ATOM 375 N ALA A 24 1.501 0.446 -0.696 1.00 0.27 N ATOM 376 CA ALA A 24 2.629 0.474 0.211 1.00 0.31 C ATOM 377 C ALA A 24 2.156 0.267 1.636 1.00 0.30 C ATOM 378 O ALA A 24 2.697 -0.577 2.330 1.00 0.30 O ATOM 379 CB ALA A 24 3.381 1.798 0.101 1.00 0.39 C ATOM 0 H ALA A 24 1.319 1.346 -1.141 1.00 0.27 H new ATOM 0 HA ALA A 24 3.308 -0.333 -0.063 1.00 0.31 H new ATOM 0 HB1 ALA A 24 4.224 1.796 0.792 1.00 0.39 H new ATOM 0 HB2 ALA A 24 3.747 1.925 -0.918 1.00 0.39 H new ATOM 0 HB3 ALA A 24 2.710 2.620 0.351 1.00 0.39 H new ATOM 385 N GLU A 25 1.151 1.020 2.076 1.00 0.33 N ATOM 386 CA GLU A 25 0.571 0.920 3.405 1.00 0.40 C ATOM 387 C GLU A 25 0.056 -0.493 3.624 1.00 0.37 C ATOM 388 O GLU A 25 0.191 -1.032 4.711 1.00 0.42 O ATOM 389 CB GLU A 25 -0.545 1.952 3.592 1.00 0.49 C ATOM 390 CG GLU A 25 -1.002 2.003 5.055 1.00 0.67 C ATOM 391 CD GLU A 25 -2.165 2.978 5.242 1.00 1.56 C ATOM 392 OE1 GLU A 25 -1.880 4.171 5.484 1.00 2.73 O ATOM 393 OE2 GLU A 25 -3.322 2.511 5.144 1.00 2.40 O ATOM 0 H GLU A 25 0.708 1.735 1.499 1.00 0.33 H new ATOM 0 HA GLU A 25 1.338 1.135 4.149 1.00 0.40 H new ATOM 0 HB2 GLU A 25 -0.192 2.936 3.282 1.00 0.49 H new ATOM 0 HB3 GLU A 25 -1.390 1.700 2.951 1.00 0.49 H new ATOM 0 HG2 GLU A 25 -1.305 1.007 5.378 1.00 0.67 H new ATOM 0 HG3 GLU A 25 -0.167 2.304 5.688 1.00 0.67 H new ATOM 400 N GLN A 26 -0.502 -1.126 2.595 1.00 0.33 N ATOM 401 CA GLN A 26 -0.920 -2.506 2.684 1.00 0.36 C ATOM 402 C GLN A 26 0.281 -3.434 2.755 1.00 0.29 C ATOM 403 O GLN A 26 0.283 -4.353 3.567 1.00 0.32 O ATOM 404 CB GLN A 26 -1.880 -2.861 1.544 1.00 0.45 C ATOM 405 CG GLN A 26 -2.241 -4.355 1.553 1.00 0.60 C ATOM 406 CD GLN A 26 -3.501 -4.680 0.754 1.00 1.57 C ATOM 407 OE1 GLN A 26 -4.244 -5.591 1.097 1.00 2.68 O ATOM 408 NE2 GLN A 26 -3.772 -3.965 -0.331 1.00 2.83 N ATOM 0 H GLN A 26 -0.672 -0.694 1.687 1.00 0.33 H new ATOM 0 HA GLN A 26 -1.474 -2.644 3.612 1.00 0.36 H new ATOM 0 HB2 GLN A 26 -2.789 -2.266 1.634 1.00 0.45 H new ATOM 0 HB3 GLN A 26 -1.423 -2.602 0.589 1.00 0.45 H new ATOM 0 HG2 GLN A 26 -1.405 -4.925 1.147 1.00 0.60 H new ATOM 0 HG3 GLN A 26 -2.379 -4.681 2.584 1.00 0.60 H new ATOM 0 HE21 GLN A 26 -3.149 -3.207 -0.611 1.00 2.83 H new ATOM 0 HE22 GLN A 26 -4.603 -4.173 -0.884 1.00 2.83 H new ATOM 417 N LEU A 27 1.319 -3.215 1.948 1.00 0.26 N ATOM 418 CA LEU A 27 2.483 -4.083 2.020 1.00 0.28 C ATOM 419 C LEU A 27 3.169 -3.901 3.370 1.00 0.26 C ATOM 420 O LEU A 27 3.802 -4.823 3.863 1.00 0.31 O ATOM 421 CB LEU A 27 3.469 -3.811 0.869 1.00 0.36 C ATOM 422 CG LEU A 27 3.559 -5.015 -0.081 1.00 0.50 C ATOM 423 CD1 LEU A 27 2.391 -5.009 -1.070 1.00 0.85 C ATOM 424 CD2 LEU A 27 4.875 -4.989 -0.861 1.00 0.86 C ATOM 0 H LEU A 27 1.375 -2.466 1.258 1.00 0.26 H new ATOM 0 HA LEU A 27 2.148 -5.115 1.918 1.00 0.28 H new ATOM 0 HB2 LEU A 27 3.150 -2.929 0.314 1.00 0.36 H new ATOM 0 HB3 LEU A 27 4.456 -3.591 1.276 1.00 0.36 H new ATOM 0 HG LEU A 27 3.516 -5.921 0.524 1.00 0.50 H new ATOM 0 HD11 LEU A 27 2.472 -5.869 -1.734 1.00 0.85 H new ATOM 0 HD12 LEU A 27 1.450 -5.061 -0.522 1.00 0.85 H new ATOM 0 HD13 LEU A 27 2.418 -4.092 -1.659 1.00 0.85 H new ATOM 0 HD21 LEU A 27 4.920 -5.850 -1.528 1.00 0.86 H new ATOM 0 HD22 LEU A 27 4.932 -4.072 -1.447 1.00 0.86 H new ATOM 0 HD23 LEU A 27 5.712 -5.027 -0.164 1.00 0.86 H new ATOM 436 N ALA A 28 3.064 -2.716 3.967 1.00 0.30 N ATOM 437 CA ALA A 28 3.823 -2.326 5.140 1.00 0.37 C ATOM 438 C ALA A 28 3.122 -2.874 6.369 1.00 0.35 C ATOM 439 O ALA A 28 3.741 -3.487 7.233 1.00 0.35 O ATOM 440 CB ALA A 28 3.931 -0.801 5.208 1.00 0.47 C ATOM 0 H ALA A 28 2.432 -1.987 3.636 1.00 0.30 H new ATOM 0 HA ALA A 28 4.834 -2.731 5.089 1.00 0.37 H new ATOM 0 HB1 ALA A 28 4.502 -0.516 6.091 1.00 0.47 H new ATOM 0 HB2 ALA A 28 4.435 -0.432 4.315 1.00 0.47 H new ATOM 0 HB3 ALA A 28 2.932 -0.368 5.266 1.00 0.47 H new ATOM 446 N GLN A 29 1.808 -2.692 6.427 1.00 0.37 N ATOM 447 CA GLN A 29 0.971 -3.260 7.456 1.00 0.40 C ATOM 448 C GLN A 29 1.093 -4.774 7.389 1.00 0.32 C ATOM 449 O GLN A 29 1.226 -5.417 8.420 1.00 0.35 O ATOM 450 CB GLN A 29 -0.468 -2.757 7.301 1.00 0.51 C ATOM 451 CG GLN A 29 -1.373 -3.143 8.484 1.00 0.68 C ATOM 452 CD GLN A 29 -2.074 -4.493 8.329 1.00 1.90 C ATOM 453 OE1 GLN A 29 -1.736 -5.311 7.483 1.00 3.63 O ATOM 454 NE2 GLN A 29 -3.085 -4.749 9.149 1.00 2.25 N ATOM 0 H GLN A 29 1.294 -2.135 5.745 1.00 0.37 H new ATOM 0 HA GLN A 29 1.293 -2.943 8.448 1.00 0.40 H new ATOM 0 HB2 GLN A 29 -0.458 -1.672 7.198 1.00 0.51 H new ATOM 0 HB3 GLN A 29 -0.891 -3.161 6.381 1.00 0.51 H new ATOM 0 HG2 GLN A 29 -0.773 -3.161 9.394 1.00 0.68 H new ATOM 0 HG3 GLN A 29 -2.128 -2.368 8.616 1.00 0.68 H new ATOM 0 HE21 GLN A 29 -3.359 -4.061 9.851 1.00 2.25 H new ATOM 0 HE22 GLN A 29 -3.588 -5.633 9.078 1.00 2.25 H new ATOM 463 N GLN A 30 1.113 -5.349 6.187 1.00 0.27 N ATOM 464 CA GLN A 30 1.170 -6.787 6.022 1.00 0.28 C ATOM 465 C GLN A 30 2.585 -7.289 6.270 1.00 0.30 C ATOM 466 O GLN A 30 2.775 -8.443 6.607 1.00 0.65 O ATOM 467 CB GLN A 30 0.629 -7.188 4.645 1.00 0.49 C ATOM 468 CG GLN A 30 0.316 -8.688 4.555 1.00 0.71 C ATOM 469 CD GLN A 30 -0.286 -9.049 3.198 1.00 1.95 C ATOM 470 OE1 GLN A 30 0.298 -8.778 2.156 1.00 3.38 O ATOM 471 NE2 GLN A 30 -1.455 -9.676 3.178 1.00 2.32 N ATOM 0 H GLN A 30 1.090 -4.828 5.310 1.00 0.27 H new ATOM 0 HA GLN A 30 0.529 -7.265 6.763 1.00 0.28 H new ATOM 0 HB2 GLN A 30 -0.275 -6.617 4.432 1.00 0.49 H new ATOM 0 HB3 GLN A 30 1.359 -6.925 3.880 1.00 0.49 H new ATOM 0 HG2 GLN A 30 1.229 -9.262 4.715 1.00 0.71 H new ATOM 0 HG3 GLN A 30 -0.378 -8.965 5.348 1.00 0.71 H new ATOM 0 HE21 GLN A 30 -1.931 -9.896 4.053 1.00 2.32 H new ATOM 0 HE22 GLN A 30 -1.878 -9.938 2.288 1.00 2.32 H new ATOM 480 N ALA A 31 3.586 -6.430 6.154 1.00 0.22 N ATOM 481 CA ALA A 31 4.980 -6.762 6.373 1.00 0.28 C ATOM 482 C ALA A 31 5.244 -6.852 7.865 1.00 0.27 C ATOM 483 O ALA A 31 5.806 -7.829 8.336 1.00 0.31 O ATOM 484 CB ALA A 31 5.888 -5.702 5.747 1.00 0.35 C ATOM 0 H ALA A 31 3.443 -5.453 5.897 1.00 0.22 H new ATOM 0 HA ALA A 31 5.196 -7.721 5.903 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.931 -5.967 5.921 1.00 0.35 H new ATOM 0 HB2 ALA A 31 5.701 -5.650 4.674 1.00 0.35 H new ATOM 0 HB3 ALA A 31 5.680 -4.732 6.199 1.00 0.35 H new ATOM 490 N HIS A 32 4.874 -5.822 8.619 1.00 0.30 N ATOM 491 CA HIS A 32 5.167 -5.729 10.028 1.00 0.35 C ATOM 492 C HIS A 32 4.201 -6.625 10.769 1.00 0.33 C ATOM 493 O HIS A 32 4.606 -7.295 11.705 1.00 0.34 O ATOM 494 CB HIS A 32 5.049 -4.281 10.523 1.00 0.45 C ATOM 495 CG HIS A 32 6.185 -3.853 11.424 1.00 0.60 C ATOM 496 ND1 HIS A 32 6.568 -2.552 11.667 1.00 0.81 N ATOM 497 CD2 HIS A 32 7.022 -4.669 12.143 1.00 0.99 C ATOM 498 CE1 HIS A 32 7.621 -2.589 12.502 1.00 0.85 C ATOM 499 NE2 HIS A 32 7.934 -3.855 12.817 1.00 0.98 N ATOM 0 H HIS A 32 4.356 -5.022 8.255 1.00 0.30 H new ATOM 0 HA HIS A 32 6.193 -6.048 10.211 1.00 0.35 H new ATOM 0 HB2 HIS A 32 5.009 -3.614 9.662 1.00 0.45 H new ATOM 0 HB3 HIS A 32 4.108 -4.165 11.060 1.00 0.45 H new ATOM 0 HD2 HIS A 32 6.982 -5.748 12.181 1.00 0.99 H new ATOM 0 HE1 HIS A 32 8.144 -1.718 12.869 1.00 0.85 H new ATOM 0 HE2 HIS A 32 8.690 -4.162 13.429 1.00 0.98 H new ATOM 507 N SER A 33 2.937 -6.652 10.345 1.00 0.35 N ATOM 508 CA SER A 33 1.957 -7.575 10.896 1.00 0.41 C ATOM 509 C SER A 33 2.425 -9.000 10.645 1.00 0.35 C ATOM 510 O SER A 33 2.578 -9.770 11.589 1.00 0.35 O ATOM 511 CB SER A 33 0.549 -7.323 10.338 1.00 0.52 C ATOM 512 OG SER A 33 -0.408 -8.103 11.025 1.00 0.69 O ATOM 0 H SER A 33 2.571 -6.039 9.617 1.00 0.35 H new ATOM 0 HA SER A 33 1.881 -7.411 11.971 1.00 0.41 H new ATOM 0 HB2 SER A 33 0.299 -6.266 10.432 1.00 0.52 H new ATOM 0 HB3 SER A 33 0.525 -7.563 9.275 1.00 0.52 H new ATOM 0 HG SER A 33 -1.299 -7.927 10.656 1.00 0.69 H new ATOM 518 N ASN A 34 2.711 -9.347 9.388 1.00 0.36 N ATOM 519 CA ASN A 34 3.111 -10.722 9.084 1.00 0.37 C ATOM 520 C ASN A 34 4.416 -11.077 9.778 1.00 0.33 C ATOM 521 O ASN A 34 4.587 -12.193 10.235 1.00 0.40 O ATOM 522 CB ASN A 34 3.223 -10.974 7.579 1.00 0.48 C ATOM 523 CG ASN A 34 3.497 -12.431 7.244 1.00 0.89 C ATOM 524 OD1 ASN A 34 3.017 -13.337 7.909 1.00 1.27 O ATOM 525 ND2 ASN A 34 4.240 -12.679 6.173 1.00 1.49 N ATOM 0 H ASN A 34 2.675 -8.717 8.587 1.00 0.36 H new ATOM 0 HA ASN A 34 2.322 -11.370 9.467 1.00 0.37 H new ATOM 0 HB2 ASN A 34 2.298 -10.662 7.093 1.00 0.48 H new ATOM 0 HB3 ASN A 34 4.022 -10.356 7.170 1.00 0.48 H new ATOM 0 HD21 ASN A 34 4.421 -13.642 5.890 1.00 1.49 H new ATOM 0 HD22 ASN A 34 4.630 -11.907 5.633 1.00 1.49 H new ATOM 532 N ARG A 35 5.358 -10.147 9.891 1.00 0.30 N ATOM 533 CA ARG A 35 6.612 -10.383 10.567 1.00 0.37 C ATOM 534 C ARG A 35 6.399 -10.485 12.055 1.00 0.35 C ATOM 535 O ARG A 35 7.166 -11.188 12.681 1.00 0.42 O ATOM 536 CB ARG A 35 7.666 -9.310 10.272 1.00 0.51 C ATOM 537 CG ARG A 35 8.318 -9.529 8.901 1.00 1.57 C ATOM 538 CD ARG A 35 9.437 -8.507 8.679 1.00 2.13 C ATOM 539 NE ARG A 35 10.613 -8.817 9.508 1.00 2.36 N ATOM 540 CZ ARG A 35 11.781 -8.166 9.470 1.00 2.80 C ATOM 541 NH1 ARG A 35 11.921 -7.089 8.695 1.00 3.12 N ATOM 542 NH2 ARG A 35 12.810 -8.597 10.203 1.00 3.73 N ATOM 0 H ARG A 35 5.265 -9.205 9.511 1.00 0.30 H new ATOM 0 HA ARG A 35 6.994 -11.327 10.179 1.00 0.37 H new ATOM 0 HB2 ARG A 35 7.202 -8.324 10.303 1.00 0.51 H new ATOM 0 HB3 ARG A 35 8.432 -9.327 11.048 1.00 0.51 H new ATOM 0 HG2 ARG A 35 8.721 -10.540 8.839 1.00 1.57 H new ATOM 0 HG3 ARG A 35 7.569 -9.436 8.115 1.00 1.57 H new ATOM 0 HD2 ARG A 35 9.722 -8.499 7.627 1.00 2.13 H new ATOM 0 HD3 ARG A 35 9.073 -7.508 8.918 1.00 2.13 H new ATOM 0 HE ARG A 35 10.531 -9.592 10.166 1.00 2.36 H new ATOM 0 HH11 ARG A 35 11.137 -6.761 8.131 1.00 3.12 H new ATOM 0 HH12 ARG A 35 12.812 -6.593 8.667 1.00 3.12 H new ATOM 0 HH21 ARG A 35 12.706 -9.423 10.792 1.00 3.73 H new ATOM 0 HH22 ARG A 35 13.700 -8.100 10.174 1.00 3.73 H new ATOM 556 N LYS A 36 5.417 -9.814 12.651 1.00 0.33 N ATOM 557 CA LYS A 36 5.201 -9.958 14.084 1.00 0.41 C ATOM 558 C LYS A 36 4.612 -11.335 14.370 1.00 0.32 C ATOM 559 O LYS A 36 5.055 -12.057 15.254 1.00 0.39 O ATOM 560 CB LYS A 36 4.341 -8.831 14.648 1.00 0.55 C ATOM 561 CG LYS A 36 4.884 -8.381 16.008 1.00 0.72 C ATOM 562 CD LYS A 36 3.951 -7.369 16.681 1.00 1.41 C ATOM 563 CE LYS A 36 4.755 -6.555 17.701 1.00 1.80 C ATOM 564 NZ LYS A 36 3.886 -5.735 18.571 1.00 2.50 N ATOM 0 H LYS A 36 4.774 -9.181 12.177 1.00 0.33 H new ATOM 0 HA LYS A 36 6.161 -9.880 14.595 1.00 0.41 H new ATOM 0 HB2 LYS A 36 4.332 -7.989 13.955 1.00 0.55 H new ATOM 0 HB3 LYS A 36 3.310 -9.168 14.753 1.00 0.55 H new ATOM 0 HG2 LYS A 36 5.009 -9.249 16.656 1.00 0.72 H new ATOM 0 HG3 LYS A 36 5.871 -7.936 15.877 1.00 0.72 H new ATOM 0 HD2 LYS A 36 3.510 -6.708 15.935 1.00 1.41 H new ATOM 0 HD3 LYS A 36 3.128 -7.885 17.175 1.00 1.41 H new ATOM 0 HE2 LYS A 36 5.348 -7.231 18.317 1.00 1.80 H new ATOM 0 HE3 LYS A 36 5.455 -5.906 17.175 1.00 1.80 H new ATOM 0 HZ1 LYS A 36 4.473 -5.202 19.244 1.00 2.50 H new ATOM 0 HZ2 LYS A 36 3.338 -5.071 17.988 1.00 2.50 H new ATOM 0 HZ3 LYS A 36 3.235 -6.354 19.094 1.00 2.50 H new ATOM 578 N LEU A 37 3.589 -11.706 13.606 1.00 0.27 N ATOM 579 CA LEU A 37 2.858 -12.949 13.799 1.00 0.33 C ATOM 580 C LEU A 37 3.769 -14.132 13.465 1.00 0.30 C ATOM 581 O LEU A 37 3.812 -15.132 14.176 1.00 0.39 O ATOM 582 CB LEU A 37 1.578 -12.898 12.942 1.00 0.46 C ATOM 583 CG LEU A 37 0.360 -13.534 13.628 1.00 1.42 C ATOM 584 CD1 LEU A 37 -0.918 -13.052 12.935 1.00 2.10 C ATOM 585 CD2 LEU A 37 0.403 -15.060 13.584 1.00 2.55 C ATOM 0 H LEU A 37 3.242 -11.145 12.828 1.00 0.27 H new ATOM 0 HA LEU A 37 2.552 -13.080 14.837 1.00 0.33 H new ATOM 0 HB2 LEU A 37 1.350 -11.859 12.704 1.00 0.46 H new ATOM 0 HB3 LEU A 37 1.762 -13.409 11.997 1.00 0.46 H new ATOM 0 HG LEU A 37 0.375 -13.229 14.674 1.00 1.42 H new ATOM 0 HD11 LEU A 37 -1.786 -13.501 13.419 1.00 2.10 H new ATOM 0 HD12 LEU A 37 -0.984 -11.966 13.007 1.00 2.10 H new ATOM 0 HD13 LEU A 37 -0.895 -13.345 11.885 1.00 2.10 H new ATOM 0 HD21 LEU A 37 -0.479 -15.463 14.082 1.00 2.55 H new ATOM 0 HD22 LEU A 37 0.419 -15.394 12.546 1.00 2.55 H new ATOM 0 HD23 LEU A 37 1.300 -15.414 14.093 1.00 2.55 H new ATOM 597 N MET A 38 4.540 -13.998 12.391 1.00 0.25 N ATOM 598 CA MET A 38 5.476 -15.012 11.941 1.00 0.36 C ATOM 599 C MET A 38 6.646 -15.084 12.900 1.00 0.43 C ATOM 600 O MET A 38 7.127 -16.172 13.200 1.00 0.53 O ATOM 601 CB MET A 38 5.967 -14.719 10.531 1.00 0.47 C ATOM 602 CG MET A 38 6.787 -15.893 9.976 1.00 0.74 C ATOM 603 SD MET A 38 6.109 -16.674 8.487 1.00 2.76 S ATOM 604 CE MET A 38 6.576 -15.440 7.249 1.00 3.24 C ATOM 0 H MET A 38 4.529 -13.166 11.801 1.00 0.25 H new ATOM 0 HA MET A 38 4.963 -15.973 11.922 1.00 0.36 H new ATOM 0 HB2 MET A 38 5.115 -14.526 9.879 1.00 0.47 H new ATOM 0 HB3 MET A 38 6.577 -13.815 10.535 1.00 0.47 H new ATOM 0 HG2 MET A 38 7.794 -15.539 9.755 1.00 0.74 H new ATOM 0 HG3 MET A 38 6.879 -16.651 10.754 1.00 0.74 H new ATOM 0 HE1 MET A 38 6.234 -15.763 6.266 1.00 3.24 H new ATOM 0 HE2 MET A 38 6.116 -14.484 7.497 1.00 3.24 H new ATOM 0 HE3 MET A 38 7.660 -15.329 7.237 1.00 3.24 H new ATOM 614 N GLU A 39 7.099 -13.928 13.390 1.00 0.42 N ATOM 615 CA GLU A 39 8.126 -13.925 14.433 1.00 0.58 C ATOM 616 C GLU A 39 7.655 -14.752 15.629 1.00 0.61 C ATOM 617 O GLU A 39 8.458 -15.446 16.252 1.00 0.79 O ATOM 618 CB GLU A 39 8.513 -12.487 14.800 1.00 0.71 C ATOM 619 CG GLU A 39 9.488 -12.339 15.977 1.00 1.08 C ATOM 620 CD GLU A 39 8.803 -11.795 17.237 1.00 2.65 C ATOM 621 OE1 GLU A 39 7.824 -12.425 17.690 1.00 3.95 O ATOM 622 OE2 GLU A 39 9.259 -10.734 17.720 1.00 3.29 O ATOM 0 H GLU A 39 6.782 -13.006 13.092 1.00 0.42 H new ATOM 0 HA GLU A 39 9.035 -14.398 14.062 1.00 0.58 H new ATOM 0 HB2 GLU A 39 8.956 -12.015 13.923 1.00 0.71 H new ATOM 0 HB3 GLU A 39 7.603 -11.934 15.034 1.00 0.71 H new ATOM 0 HG2 GLU A 39 9.935 -13.308 16.199 1.00 1.08 H new ATOM 0 HG3 GLU A 39 10.300 -11.671 15.691 1.00 1.08 H new ATOM 629 N ILE A 40 6.348 -14.744 15.909 1.00 0.52 N ATOM 630 CA ILE A 40 5.846 -15.472 17.067 1.00 0.61 C ATOM 631 C ILE A 40 5.923 -16.975 16.822 1.00 0.63 C ATOM 632 O ILE A 40 6.347 -17.732 17.694 1.00 0.74 O ATOM 633 CB ILE A 40 4.440 -14.987 17.475 1.00 0.65 C ATOM 634 CG1 ILE A 40 4.498 -14.492 18.931 1.00 0.82 C ATOM 635 CG2 ILE A 40 3.296 -16.008 17.322 1.00 0.67 C ATOM 636 CD1 ILE A 40 4.817 -15.602 19.944 1.00 0.96 C ATOM 0 H ILE A 40 5.639 -14.254 15.363 1.00 0.52 H new ATOM 0 HA ILE A 40 6.486 -15.259 17.923 1.00 0.61 H new ATOM 0 HB ILE A 40 4.190 -14.194 16.770 1.00 0.65 H new ATOM 0 HG12 ILE A 40 5.254 -13.710 19.011 1.00 0.82 H new ATOM 0 HG13 ILE A 40 3.541 -14.038 19.190 1.00 0.82 H new ATOM 0 HG21 ILE A 40 2.358 -15.553 17.639 1.00 0.67 H new ATOM 0 HG22 ILE A 40 3.217 -16.312 16.278 1.00 0.67 H new ATOM 0 HG23 ILE A 40 3.503 -16.882 17.940 1.00 0.67 H new ATOM 0 HD11 ILE A 40 4.842 -15.181 20.949 1.00 0.96 H new ATOM 0 HD12 ILE A 40 4.049 -16.373 19.893 1.00 0.96 H new ATOM 0 HD13 ILE A 40 5.787 -16.040 19.710 1.00 0.96 H new ATOM 648 N ILE A 41 5.498 -17.427 15.643 1.00 0.56 N ATOM 649 CA ILE A 41 5.490 -18.851 15.311 1.00 0.68 C ATOM 650 C ILE A 41 6.867 -19.275 14.776 1.00 0.81 C ATOM 651 O ILE A 41 6.983 -19.981 13.779 1.00 1.07 O ATOM 652 CB ILE A 41 4.290 -19.153 14.388 1.00 0.69 C ATOM 653 CG1 ILE A 41 3.994 -20.660 14.302 1.00 1.47 C ATOM 654 CG2 ILE A 41 4.453 -18.550 12.988 1.00 1.25 C ATOM 655 CD1 ILE A 41 2.599 -20.923 13.728 1.00 2.01 C ATOM 0 H ILE A 41 5.153 -16.823 14.897 1.00 0.56 H new ATOM 0 HA ILE A 41 5.337 -19.469 16.196 1.00 0.68 H new ATOM 0 HB ILE A 41 3.430 -18.667 14.850 1.00 0.69 H new ATOM 0 HG12 ILE A 41 4.744 -21.145 13.677 1.00 1.47 H new ATOM 0 HG13 ILE A 41 4.071 -21.105 15.294 1.00 1.47 H new ATOM 0 HG21 ILE A 41 3.580 -18.794 12.383 1.00 1.25 H new ATOM 0 HG22 ILE A 41 4.548 -17.467 13.067 1.00 1.25 H new ATOM 0 HG23 ILE A 41 5.347 -18.959 12.517 1.00 1.25 H new ATOM 0 HD11 ILE A 41 2.422 -21.997 13.681 1.00 2.01 H new ATOM 0 HD12 ILE A 41 1.849 -20.459 14.368 1.00 2.01 H new ATOM 0 HD13 ILE A 41 2.532 -20.500 12.726 1.00 2.01 H new