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 Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -171:sc= -1.72 (180deg=-2.15) USER MOD Single : A 26 GLN : amide:sc= 0.522 K(o=0.52,f=0) USER MOD Single : A 29 GLN : amide:sc= 0.252 X(o=0.25,f=-0.092) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.352 X(o=-0.35,f=-0.19) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.012 10.504 -12.524 1.00 0.37 N ATOM 187 CA HIS A 13 -0.997 11.085 -11.660 1.00 0.36 C ATOM 188 C HIS A 13 -1.250 10.690 -10.206 1.00 0.32 C ATOM 189 O HIS A 13 -0.352 10.213 -9.514 1.00 0.35 O ATOM 190 CB HIS A 13 -0.941 12.606 -11.850 1.00 0.40 C ATOM 191 CG HIS A 13 0.356 13.197 -11.360 1.00 0.87 C ATOM 192 ND1 HIS A 13 1.452 13.490 -12.142 1.00 1.63 N ATOM 193 CD2 HIS A 13 0.672 13.514 -10.066 1.00 2.02 C ATOM 194 CE1 HIS A 13 2.407 13.981 -11.331 1.00 1.80 C ATOM 195 NE2 HIS A 13 1.977 14.015 -10.059 1.00 2.13 N ATOM 0 HA HIS A 13 -0.019 10.691 -11.936 1.00 0.36 H new ATOM 0 HB2 HIS A 13 -1.069 12.843 -12.906 1.00 0.40 H new ATOM 0 HB3 HIS A 13 -1.772 13.067 -11.317 1.00 0.40 H new ATOM 0 HD2 HIS A 13 0.029 13.398 -9.206 1.00 2.02 H new ATOM 0 HE1 HIS A 13 3.385 14.303 -11.658 1.00 1.80 H new ATOM 0 HE2 HIS A 13 2.500 14.342 -9.247 1.00 2.13 H new ATOM 203 N LEU A 14 -2.485 10.866 -9.735 1.00 0.31 N ATOM 204 CA LEU A 14 -2.843 10.646 -8.342 1.00 0.32 C ATOM 205 C LEU A 14 -2.901 9.164 -8.002 1.00 0.33 C ATOM 206 O LEU A 14 -3.023 8.824 -6.834 1.00 0.36 O ATOM 207 CB LEU A 14 -4.132 11.410 -7.972 1.00 0.43 C ATOM 208 CG LEU A 14 -5.462 10.637 -8.098 1.00 1.65 C ATOM 209 CD1 LEU A 14 -5.804 9.788 -6.865 1.00 2.51 C ATOM 210 CD2 LEU A 14 -6.605 11.637 -8.297 1.00 2.57 C ATOM 0 H LEU A 14 -3.267 11.167 -10.317 1.00 0.31 H new ATOM 0 HA LEU A 14 -2.051 11.060 -7.718 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.037 11.757 -6.943 1.00 0.43 H new ATOM 0 HB3 LEU A 14 -4.194 12.297 -8.603 1.00 0.43 H new ATOM 0 HG LEU A 14 -5.342 9.962 -8.946 1.00 1.65 H new ATOM 0 HD11 LEU A 14 -6.752 9.275 -7.028 1.00 2.51 H new ATOM 0 HD12 LEU A 14 -5.017 9.052 -6.700 1.00 2.51 H new ATOM 0 HD13 LEU A 14 -5.887 10.433 -5.990 1.00 2.51 H new ATOM 0 HD21 LEU A 14 -7.548 11.098 -8.387 1.00 2.57 H new ATOM 0 HD22 LEU A 14 -6.652 12.311 -7.441 1.00 2.57 H new ATOM 0 HD23 LEU A 14 -6.429 12.215 -9.204 1.00 2.57 H new ATOM 235 N ARG A 16 -0.333 7.503 -8.046 1.00 0.37 N ATOM 236 CA ARG A 16 0.819 7.427 -7.150 1.00 0.42 C ATOM 237 C ARG A 16 0.505 7.900 -5.725 1.00 0.46 C ATOM 238 O ARG A 16 1.403 8.123 -4.925 1.00 0.80 O ATOM 239 CB ARG A 16 2.039 8.149 -7.745 1.00 0.49 C ATOM 240 CG ARG A 16 2.903 7.185 -8.564 1.00 0.65 C ATOM 241 CD ARG A 16 2.134 6.592 -9.744 1.00 0.64 C ATOM 242 NE ARG A 16 3.032 5.823 -10.616 1.00 0.90 N ATOM 243 CZ ARG A 16 2.814 5.557 -11.909 1.00 1.42 C ATOM 244 NH1 ARG A 16 1.685 5.955 -12.500 1.00 2.22 N ATOM 245 NH2 ARG A 16 3.735 4.893 -12.610 1.00 1.68 N ATOM 0 HA ARG A 16 1.073 6.371 -7.059 1.00 0.42 H new ATOM 0 HB2 ARG A 16 1.706 8.972 -8.378 1.00 0.49 H new ATOM 0 HB3 ARG A 16 2.635 8.585 -6.943 1.00 0.49 H new ATOM 0 HG2 ARG A 16 3.784 7.711 -8.932 1.00 0.65 H new ATOM 0 HG3 ARG A 16 3.258 6.380 -7.921 1.00 0.65 H new ATOM 0 HD2 ARG A 16 1.336 5.947 -9.377 1.00 0.64 H new ATOM 0 HD3 ARG A 16 1.661 7.391 -10.315 1.00 0.64 H new ATOM 0 HE ARG A 16 3.892 5.463 -10.202 1.00 0.90 H new ATOM 0 HH11 ARG A 16 0.982 6.465 -11.965 1.00 2.22 H new ATOM 0 HH12 ARG A 16 1.525 5.749 -13.486 1.00 2.22 H new ATOM 0 HH21 ARG A 16 4.599 4.591 -12.160 1.00 1.68 H new ATOM 0 HH22 ARG A 16 3.575 4.687 -13.596 1.00 1.68 H new ATOM 259 N GLU A 17 -0.773 7.993 -5.388 1.00 0.29 N ATOM 260 CA GLU A 17 -1.297 8.347 -4.091 1.00 0.38 C ATOM 261 C GLU A 17 -2.243 7.202 -3.707 1.00 0.44 C ATOM 262 O GLU A 17 -1.943 6.364 -2.864 1.00 0.46 O ATOM 263 CB GLU A 17 -1.928 9.740 -4.236 1.00 0.46 C ATOM 264 CG GLU A 17 -1.796 10.651 -3.014 1.00 0.63 C ATOM 265 CD GLU A 17 -2.944 10.469 -2.024 1.00 2.35 C ATOM 266 OE1 GLU A 17 -3.569 9.386 -2.064 1.00 3.93 O ATOM 267 OE2 GLU A 17 -3.159 11.408 -1.229 1.00 2.89 O ATOM 0 H GLU A 17 -1.515 7.810 -6.063 1.00 0.29 H new ATOM 0 HA GLU A 17 -0.573 8.439 -3.281 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -1.472 10.239 -5.091 1.00 0.46 H new ATOM 0 HB3 GLU A 17 -2.987 9.619 -4.465 1.00 0.46 H new ATOM 0 HG2 GLU A 17 -0.851 10.445 -2.512 1.00 0.63 H new ATOM 0 HG3 GLU A 17 -1.764 11.690 -3.341 1.00 0.63 H new ATOM 274 N VAL A 18 -3.317 7.009 -4.460 1.00 0.46 N ATOM 275 CA VAL A 18 -4.342 6.045 -4.068 1.00 0.50 C ATOM 276 C VAL A 18 -3.951 4.609 -4.416 1.00 0.50 C ATOM 277 O VAL A 18 -4.638 3.677 -4.011 1.00 0.55 O ATOM 278 CB VAL A 18 -5.703 6.436 -4.694 1.00 0.59 C ATOM 279 CG1 VAL A 18 -6.288 5.472 -5.744 1.00 0.65 C ATOM 280 CG2 VAL A 18 -6.751 6.558 -3.596 1.00 0.68 C ATOM 0 H VAL A 18 -3.502 7.499 -5.335 1.00 0.46 H new ATOM 0 HA VAL A 18 -4.437 6.078 -2.983 1.00 0.50 H new ATOM 0 HB VAL A 18 -5.482 7.369 -5.213 1.00 0.59 H new ATOM 0 HG11 VAL A 18 -7.241 5.860 -6.103 1.00 0.65 H new ATOM 0 HG12 VAL A 18 -5.595 5.381 -6.580 1.00 0.65 H new ATOM 0 HG13 VAL A 18 -6.443 4.492 -5.292 1.00 0.65 H new ATOM 0 HG21 VAL A 18 -7.709 6.833 -4.037 1.00 0.68 H new ATOM 0 HG22 VAL A 18 -6.850 5.603 -3.080 1.00 0.68 H new ATOM 0 HG23 VAL A 18 -6.445 7.325 -2.885 1.00 0.68 H new ATOM 290 N LEU A 19 -2.856 4.406 -5.152 1.00 0.45 N ATOM 291 CA LEU A 19 -2.347 3.093 -5.490 1.00 0.48 C ATOM 292 C LEU A 19 -0.972 2.902 -4.889 1.00 0.43 C ATOM 293 O LEU A 19 -0.704 1.833 -4.373 1.00 0.43 O ATOM 294 CB LEU A 19 -2.321 2.880 -7.003 1.00 0.55 C ATOM 295 CG LEU A 19 -2.354 1.388 -7.363 1.00 0.63 C ATOM 296 CD1 LEU A 19 -3.696 1.027 -8.000 1.00 1.12 C ATOM 297 CD2 LEU A 19 -1.222 1.046 -8.337 1.00 0.95 C ATOM 0 H LEU A 19 -2.295 5.168 -5.532 1.00 0.45 H new ATOM 0 HA LEU A 19 -3.018 2.344 -5.070 1.00 0.48 H new ATOM 0 HB2 LEU A 19 -3.175 3.384 -7.457 1.00 0.55 H new ATOM 0 HB3 LEU A 19 -1.423 3.336 -7.420 1.00 0.55 H new ATOM 0 HG LEU A 19 -2.222 0.813 -6.446 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -3.706 -0.034 -8.251 1.00 1.12 H new ATOM 0 HD12 LEU A 19 -4.502 1.242 -7.298 1.00 1.12 H new ATOM 0 HD13 LEU A 19 -3.838 1.615 -8.907 1.00 1.12 H new ATOM 0 HD21 LEU A 19 -1.261 -0.016 -8.581 1.00 0.95 H new ATOM 0 HD22 LEU A 19 -1.337 1.633 -9.249 1.00 0.95 H new ATOM 0 HD23 LEU A 19 -0.262 1.277 -7.875 1.00 0.95 H new ATOM 309 N GLU A 20 -0.082 3.890 -4.944 1.00 0.42 N ATOM 310 CA GLU A 20 1.217 3.763 -4.300 1.00 0.44 C ATOM 311 C GLU A 20 1.048 3.813 -2.795 1.00 0.36 C ATOM 312 O GLU A 20 1.514 2.916 -2.113 1.00 0.34 O ATOM 313 CB GLU A 20 2.194 4.833 -4.790 1.00 0.54 C ATOM 314 CG GLU A 20 3.665 4.408 -4.685 1.00 0.76 C ATOM 315 CD GLU A 20 4.184 4.318 -3.248 1.00 2.51 C ATOM 316 OE1 GLU A 20 3.999 5.309 -2.509 1.00 3.88 O ATOM 317 OE2 GLU A 20 4.781 3.267 -2.928 1.00 3.42 O ATOM 0 H GLU A 20 -0.236 4.777 -5.423 1.00 0.42 H new ATOM 0 HA GLU A 20 1.647 2.799 -4.571 1.00 0.44 H new ATOM 0 HB2 GLU A 20 1.966 5.074 -5.828 1.00 0.54 H new ATOM 0 HB3 GLU A 20 2.044 5.744 -4.211 1.00 0.54 H new ATOM 0 HG2 GLU A 20 3.788 3.438 -5.167 1.00 0.76 H new ATOM 0 HG3 GLU A 20 4.279 5.119 -5.239 1.00 0.76 H new ATOM 324 N MET A 21 0.352 4.818 -2.268 1.00 0.36 N ATOM 325 CA MET A 21 0.187 4.942 -0.831 1.00 0.35 C ATOM 326 C MET A 21 -0.670 3.797 -0.339 1.00 0.31 C ATOM 327 O MET A 21 -0.343 3.175 0.663 1.00 0.31 O ATOM 328 CB MET A 21 -0.463 6.262 -0.425 1.00 0.44 C ATOM 329 CG MET A 21 0.263 6.860 0.780 1.00 0.65 C ATOM 330 SD MET A 21 -0.563 8.294 1.514 1.00 2.38 S ATOM 331 CE MET A 21 -0.982 9.204 0.006 1.00 2.38 C ATOM 0 H MET A 21 -0.102 5.551 -2.814 1.00 0.36 H new ATOM 0 HA MET A 21 1.179 4.917 -0.381 1.00 0.35 H new ATOM 0 HB2 MET A 21 -0.434 6.962 -1.260 1.00 0.44 H new ATOM 0 HB3 MET A 21 -1.513 6.099 -0.182 1.00 0.44 H new ATOM 0 HG2 MET A 21 0.372 6.089 1.543 1.00 0.65 H new ATOM 0 HG3 MET A 21 1.268 7.151 0.475 1.00 0.65 H new ATOM 0 HE1 MET A 21 -1.355 10.193 0.270 1.00 2.38 H new ATOM 0 HE2 MET A 21 -0.093 9.306 -0.616 1.00 2.38 H new ATOM 0 HE3 MET A 21 -1.750 8.661 -0.545 1.00 2.38 H new ATOM 341 N ALA A 22 -1.775 3.516 -1.034 1.00 0.32 N ATOM 342 CA ALA A 22 -2.613 2.394 -0.619 1.00 0.35 C ATOM 343 C ALA A 22 -1.820 1.084 -0.634 1.00 0.32 C ATOM 344 O ALA A 22 -1.871 0.305 0.315 1.00 0.32 O ATOM 345 CB ALA A 22 -3.852 2.273 -1.502 1.00 0.44 C ATOM 0 H ALA A 22 -2.100 4.028 -1.854 1.00 0.32 H new ATOM 0 HA ALA A 22 -2.940 2.589 0.402 1.00 0.35 H new ATOM 0 HB1 ALA A 22 -4.456 1.429 -1.168 1.00 0.44 H new ATOM 0 HB2 ALA A 22 -4.439 3.189 -1.433 1.00 0.44 H new ATOM 0 HB3 ALA A 22 -3.547 2.115 -2.537 1.00 0.44 H new ATOM 351 N ARG A 23 -1.089 0.814 -1.719 1.00 0.33 N ATOM 352 CA ARG A 23 -0.365 -0.450 -1.824 1.00 0.37 C ATOM 353 C ARG A 23 0.735 -0.531 -0.784 1.00 0.31 C ATOM 354 O ARG A 23 1.035 -1.620 -0.315 1.00 0.34 O ATOM 355 CB ARG A 23 0.253 -0.671 -3.206 1.00 0.49 C ATOM 356 CG ARG A 23 -0.802 -1.072 -4.243 1.00 1.82 C ATOM 357 CD ARG A 23 -0.224 -0.967 -5.659 1.00 2.26 C ATOM 358 NE ARG A 23 0.987 -1.781 -5.832 1.00 2.13 N ATOM 359 CZ ARG A 23 1.020 -3.085 -6.134 1.00 2.32 C ATOM 360 NH1 ARG A 23 -0.115 -3.771 -6.275 1.00 3.00 N ATOM 361 NH2 ARG A 23 2.193 -3.700 -6.294 1.00 3.13 N ATOM 0 H ARG A 23 -0.985 1.439 -2.518 1.00 0.33 H new ATOM 0 HA ARG A 23 -1.106 -1.231 -1.654 1.00 0.37 H new ATOM 0 HB2 ARG A 23 0.754 0.241 -3.531 1.00 0.49 H new ATOM 0 HB3 ARG A 23 1.015 -1.448 -3.144 1.00 0.49 H new ATOM 0 HG2 ARG A 23 -1.137 -2.092 -4.055 1.00 1.82 H new ATOM 0 HG3 ARG A 23 -1.676 -0.427 -4.151 1.00 1.82 H new ATOM 0 HD2 ARG A 23 -0.977 -1.284 -6.380 1.00 2.26 H new ATOM 0 HD3 ARG A 23 0.008 0.075 -5.877 1.00 2.26 H new ATOM 0 HE ARG A 23 1.884 -1.310 -5.711 1.00 2.13 H new ATOM 0 HH11 ARG A 23 -1.013 -3.302 -6.153 1.00 3.00 H new ATOM 0 HH12 ARG A 23 -0.085 -4.764 -6.505 1.00 3.00 H new ATOM 0 HH21 ARG A 23 3.062 -3.177 -6.186 1.00 3.13 H new ATOM 0 HH22 ARG A 23 2.221 -4.693 -6.524 1.00 3.13 H new ATOM 375 N ALA A 24 1.370 0.592 -0.469 1.00 0.29 N ATOM 376 CA ALA A 24 2.461 0.681 0.473 1.00 0.32 C ATOM 377 C ALA A 24 1.957 0.412 1.879 1.00 0.27 C ATOM 378 O ALA A 24 2.534 -0.416 2.565 1.00 0.27 O ATOM 379 CB ALA A 24 3.130 2.051 0.393 1.00 0.38 C ATOM 0 H ALA A 24 1.125 1.492 -0.881 1.00 0.29 H new ATOM 0 HA ALA A 24 3.205 -0.074 0.219 1.00 0.32 H new ATOM 0 HB1 ALA A 24 3.949 2.098 1.110 1.00 0.38 H new ATOM 0 HB2 ALA A 24 3.519 2.208 -0.613 1.00 0.38 H new ATOM 0 HB3 ALA A 24 2.400 2.827 0.625 1.00 0.38 H new ATOM 385 N GLU A 25 0.887 1.078 2.316 1.00 0.29 N ATOM 386 CA GLU A 25 0.292 0.851 3.628 1.00 0.33 C ATOM 387 C GLU A 25 -0.144 -0.599 3.726 1.00 0.28 C ATOM 388 O GLU A 25 0.030 -1.214 4.761 1.00 0.35 O ATOM 389 CB GLU A 25 -0.863 1.819 3.909 1.00 0.50 C ATOM 390 CG GLU A 25 -1.310 1.814 5.390 1.00 0.68 C ATOM 391 CD GLU A 25 -2.161 0.608 5.833 1.00 2.39 C ATOM 392 OE1 GLU A 25 -2.922 0.103 4.979 1.00 3.57 O ATOM 393 OE2 GLU A 25 -2.071 0.224 7.029 1.00 3.61 O ATOM 0 H GLU A 25 0.409 1.792 1.766 1.00 0.29 H new ATOM 0 HA GLU A 25 1.039 1.050 4.397 1.00 0.33 H new ATOM 0 HB2 GLU A 25 -0.560 2.828 3.630 1.00 0.50 H new ATOM 0 HB3 GLU A 25 -1.712 1.556 3.278 1.00 0.50 H new ATOM 0 HG2 GLU A 25 -0.420 1.856 6.018 1.00 0.68 H new ATOM 0 HG3 GLU A 25 -1.878 2.724 5.581 1.00 0.68 H new ATOM 400 N GLN A 26 -0.634 -1.191 2.643 1.00 0.27 N ATOM 401 CA GLN A 26 -0.977 -2.595 2.640 1.00 0.33 C ATOM 402 C GLN A 26 0.274 -3.448 2.774 1.00 0.28 C ATOM 403 O GLN A 26 0.275 -4.406 3.545 1.00 0.31 O ATOM 404 CB GLN A 26 -1.798 -2.945 1.397 1.00 0.45 C ATOM 405 CG GLN A 26 -2.116 -4.441 1.237 1.00 0.58 C ATOM 406 CD GLN A 26 -3.049 -4.980 2.320 1.00 2.02 C ATOM 407 OE1 GLN A 26 -4.233 -5.181 2.082 1.00 2.94 O ATOM 408 NE2 GLN A 26 -2.545 -5.252 3.515 1.00 3.55 N ATOM 0 H GLN A 26 -0.800 -0.713 1.757 1.00 0.27 H new ATOM 0 HA GLN A 26 -1.604 -2.812 3.505 1.00 0.33 H new ATOM 0 HB2 GLN A 26 -2.735 -2.390 1.429 1.00 0.45 H new ATOM 0 HB3 GLN A 26 -1.257 -2.606 0.514 1.00 0.45 H new ATOM 0 HG2 GLN A 26 -2.571 -4.606 0.260 1.00 0.58 H new ATOM 0 HG3 GLN A 26 -1.185 -5.007 1.255 1.00 0.58 H new ATOM 0 HE21 GLN A 26 -1.557 -5.081 3.703 1.00 3.55 H new ATOM 0 HE22 GLN A 26 -3.145 -5.633 4.247 1.00 3.55 H new ATOM 417 N LEU A 27 1.340 -3.140 2.037 1.00 0.26 N ATOM 418 CA LEU A 27 2.549 -3.938 2.124 1.00 0.30 C ATOM 419 C LEU A 27 3.194 -3.735 3.486 1.00 0.24 C ATOM 420 O LEU A 27 3.909 -4.609 3.946 1.00 0.28 O ATOM 421 CB LEU A 27 3.552 -3.592 1.009 1.00 0.40 C ATOM 422 CG LEU A 27 3.767 -4.785 0.063 1.00 0.58 C ATOM 423 CD1 LEU A 27 2.680 -4.816 -1.014 1.00 0.75 C ATOM 424 CD2 LEU A 27 5.142 -4.705 -0.605 1.00 0.96 C ATOM 0 H LEU A 27 1.387 -2.357 1.385 1.00 0.26 H new ATOM 0 HA LEU A 27 2.269 -4.984 1.996 1.00 0.30 H new ATOM 0 HB2 LEU A 27 3.187 -2.736 0.441 1.00 0.40 H new ATOM 0 HB3 LEU A 27 4.504 -3.299 1.451 1.00 0.40 H new ATOM 0 HG LEU A 27 3.713 -5.698 0.656 1.00 0.58 H new ATOM 0 HD11 LEU A 27 2.847 -5.666 -1.675 1.00 0.75 H new ATOM 0 HD12 LEU A 27 1.702 -4.910 -0.542 1.00 0.75 H new ATOM 0 HD13 LEU A 27 2.716 -3.893 -1.593 1.00 0.75 H new ATOM 0 HD21 LEU A 27 5.274 -5.558 -1.270 1.00 0.96 H new ATOM 0 HD22 LEU A 27 5.214 -3.782 -1.180 1.00 0.96 H new ATOM 0 HD23 LEU A 27 5.919 -4.717 0.159 1.00 0.96 H new ATOM 436 N ALA A 28 2.976 -2.586 4.123 1.00 0.22 N ATOM 437 CA ALA A 28 3.698 -2.179 5.314 1.00 0.27 C ATOM 438 C ALA A 28 3.027 -2.824 6.511 1.00 0.27 C ATOM 439 O ALA A 28 3.664 -3.474 7.334 1.00 0.29 O ATOM 440 CB ALA A 28 3.697 -0.652 5.436 1.00 0.34 C ATOM 0 H ALA A 28 2.281 -1.905 3.817 1.00 0.22 H new ATOM 0 HA ALA A 28 4.738 -2.501 5.261 1.00 0.27 H new ATOM 0 HB1 ALA A 28 4.242 -0.358 6.333 1.00 0.34 H new ATOM 0 HB2 ALA A 28 4.179 -0.217 4.560 1.00 0.34 H new ATOM 0 HB3 ALA A 28 2.670 -0.293 5.501 1.00 0.34 H new ATOM 446 N GLN A 29 1.709 -2.696 6.557 1.00 0.30 N ATOM 447 CA GLN A 29 0.841 -3.364 7.500 1.00 0.35 C ATOM 448 C GLN A 29 1.081 -4.866 7.405 1.00 0.32 C ATOM 449 O GLN A 29 1.247 -5.534 8.416 1.00 0.37 O ATOM 450 CB GLN A 29 -0.608 -2.985 7.176 1.00 0.51 C ATOM 451 CG GLN A 29 -1.617 -3.485 8.212 1.00 0.60 C ATOM 452 CD GLN A 29 -1.466 -2.744 9.533 1.00 1.87 C ATOM 453 OE1 GLN A 29 -1.059 -3.325 10.533 1.00 3.21 O ATOM 454 NE2 GLN A 29 -1.781 -1.454 9.556 1.00 3.14 N ATOM 0 H GLN A 29 1.199 -2.097 5.908 1.00 0.30 H new ATOM 0 HA GLN A 29 1.049 -3.058 8.525 1.00 0.35 H new ATOM 0 HB2 GLN A 29 -0.683 -1.900 7.102 1.00 0.51 H new ATOM 0 HB3 GLN A 29 -0.871 -3.391 6.199 1.00 0.51 H new ATOM 0 HG2 GLN A 29 -2.629 -3.351 7.831 1.00 0.60 H new ATOM 0 HG3 GLN A 29 -1.476 -4.554 8.374 1.00 0.60 H new ATOM 0 HE21 GLN A 29 -2.117 -0.996 8.709 1.00 3.14 H new ATOM 0 HE22 GLN A 29 -1.687 -0.921 10.421 1.00 3.14 H new ATOM 463 N GLN A 30 1.141 -5.415 6.194 1.00 0.29 N ATOM 464 CA GLN A 30 1.277 -6.848 5.983 1.00 0.35 C ATOM 465 C GLN A 30 2.741 -7.273 5.953 1.00 0.37 C ATOM 466 O GLN A 30 3.042 -8.447 5.799 1.00 0.61 O ATOM 467 CB GLN A 30 0.583 -7.249 4.684 1.00 0.46 C ATOM 468 CG GLN A 30 0.151 -8.724 4.707 1.00 0.58 C ATOM 469 CD GLN A 30 0.406 -9.415 3.374 1.00 2.21 C ATOM 470 OE1 GLN A 30 1.242 -10.305 3.270 1.00 3.77 O ATOM 471 NE2 GLN A 30 -0.303 -9.021 2.324 1.00 2.99 N ATOM 0 H GLN A 30 1.096 -4.874 5.331 1.00 0.29 H new ATOM 0 HA GLN A 30 0.802 -7.360 6.820 1.00 0.35 H new ATOM 0 HB2 GLN A 30 -0.290 -6.616 4.526 1.00 0.46 H new ATOM 0 HB3 GLN A 30 1.256 -7.079 3.844 1.00 0.46 H new ATOM 0 HG2 GLN A 30 0.691 -9.248 5.496 1.00 0.58 H new ATOM 0 HG3 GLN A 30 -0.909 -8.787 4.951 1.00 0.58 H new ATOM 0 HE21 GLN A 30 -0.995 -8.279 2.426 1.00 2.99 H new ATOM 0 HE22 GLN A 30 -0.156 -9.460 1.415 1.00 2.99 H new ATOM 480 N ALA A 31 3.666 -6.337 6.107 1.00 0.26 N ATOM 481 CA ALA A 31 5.071 -6.631 6.285 1.00 0.33 C ATOM 482 C ALA A 31 5.331 -6.808 7.768 1.00 0.33 C ATOM 483 O ALA A 31 5.895 -7.810 8.183 1.00 0.37 O ATOM 484 CB ALA A 31 5.935 -5.497 5.731 1.00 0.37 C ATOM 0 H ALA A 31 3.454 -5.339 6.111 1.00 0.26 H new ATOM 0 HA ALA A 31 5.329 -7.541 5.743 1.00 0.33 H new ATOM 0 HB1 ALA A 31 6.988 -5.738 5.875 1.00 0.37 H new ATOM 0 HB2 ALA A 31 5.733 -5.372 4.667 1.00 0.37 H new ATOM 0 HB3 ALA A 31 5.700 -4.571 6.256 1.00 0.37 H new ATOM 490 N HIS A 32 4.951 -5.822 8.573 1.00 0.35 N ATOM 491 CA HIS A 32 5.279 -5.745 9.974 1.00 0.41 C ATOM 492 C HIS A 32 4.323 -6.627 10.741 1.00 0.39 C ATOM 493 O HIS A 32 4.760 -7.324 11.642 1.00 0.43 O ATOM 494 CB HIS A 32 5.200 -4.295 10.476 1.00 0.49 C ATOM 495 CG HIS A 32 6.410 -3.853 11.266 1.00 0.64 C ATOM 496 ND1 HIS A 32 6.805 -2.548 11.457 1.00 0.89 N ATOM 497 CD2 HIS A 32 7.307 -4.657 11.922 1.00 0.95 C ATOM 498 CE1 HIS A 32 7.927 -2.570 12.200 1.00 0.91 C ATOM 499 NE2 HIS A 32 8.275 -3.831 12.497 1.00 0.95 N ATOM 0 H HIS A 32 4.389 -5.035 8.249 1.00 0.35 H new ATOM 0 HA HIS A 32 6.302 -6.088 10.128 1.00 0.41 H new ATOM 0 HB2 HIS A 32 5.075 -3.631 9.621 1.00 0.49 H new ATOM 0 HB3 HIS A 32 4.312 -4.184 11.098 1.00 0.49 H new ATOM 0 HD2 HIS A 32 7.271 -5.735 11.983 1.00 0.95 H new ATOM 0 HE1 HIS A 32 8.473 -1.692 12.514 1.00 0.91 H new ATOM 0 HE2 HIS A 32 9.088 -4.128 13.037 1.00 0.95 H new ATOM 507 N SER A 33 3.038 -6.622 10.381 1.00 0.38 N ATOM 508 CA SER A 33 2.076 -7.527 10.997 1.00 0.41 C ATOM 509 C SER A 33 2.501 -8.955 10.697 1.00 0.36 C ATOM 510 O SER A 33 2.655 -9.765 11.606 1.00 0.37 O ATOM 511 CB SER A 33 0.645 -7.242 10.525 1.00 0.48 C ATOM 512 OG SER A 33 -0.282 -7.974 11.296 1.00 0.61 O ATOM 0 H SER A 33 2.645 -6.004 9.671 1.00 0.38 H new ATOM 0 HA SER A 33 2.068 -7.373 12.076 1.00 0.41 H new ATOM 0 HB2 SER A 33 0.434 -6.176 10.607 1.00 0.48 H new ATOM 0 HB3 SER A 33 0.543 -7.508 9.473 1.00 0.48 H new ATOM 0 HG SER A 33 -1.191 -7.781 10.985 1.00 0.61 H new ATOM 518 N ASN A 34 2.768 -9.251 9.424 1.00 0.35 N ATOM 519 CA ASN A 34 3.206 -10.584 9.027 1.00 0.41 C ATOM 520 C ASN A 34 4.488 -10.975 9.745 1.00 0.36 C ATOM 521 O ASN A 34 4.585 -12.071 10.265 1.00 0.36 O ATOM 522 CB ASN A 34 3.381 -10.668 7.512 1.00 0.53 C ATOM 523 CG ASN A 34 3.762 -12.057 7.020 1.00 0.99 C ATOM 524 OD1 ASN A 34 3.545 -13.057 7.688 1.00 1.45 O ATOM 525 ND2 ASN A 34 4.320 -12.135 5.820 1.00 1.61 N ATOM 0 H ASN A 34 2.688 -8.586 8.655 1.00 0.35 H new ATOM 0 HA ASN A 34 2.431 -11.293 9.319 1.00 0.41 H new ATOM 0 HB2 ASN A 34 2.452 -10.363 7.030 1.00 0.53 H new ATOM 0 HB3 ASN A 34 4.149 -9.959 7.203 1.00 0.53 H new ATOM 0 HD21 ASN A 34 4.578 -13.044 5.436 1.00 1.61 H new ATOM 0 HD22 ASN A 34 4.491 -11.286 5.281 1.00 1.61 H new ATOM 532 N ARG A 35 5.477 -10.089 9.823 1.00 0.38 N ATOM 533 CA ARG A 35 6.722 -10.366 10.502 1.00 0.42 C ATOM 534 C ARG A 35 6.487 -10.526 11.982 1.00 0.40 C ATOM 535 O ARG A 35 7.242 -11.257 12.589 1.00 0.46 O ATOM 536 CB ARG A 35 7.817 -9.304 10.278 1.00 0.58 C ATOM 537 CG ARG A 35 8.865 -9.728 9.235 1.00 1.47 C ATOM 538 CD ARG A 35 8.652 -9.108 7.855 1.00 2.85 C ATOM 539 NE ARG A 35 8.909 -7.660 7.887 1.00 3.37 N ATOM 540 CZ ARG A 35 9.215 -6.896 6.833 1.00 4.54 C ATOM 541 NH1 ARG A 35 9.228 -7.419 5.607 1.00 5.44 N ATOM 542 NH2 ARG A 35 9.502 -5.604 7.009 1.00 5.41 N ATOM 0 H ARG A 35 5.429 -9.157 9.412 1.00 0.38 H new ATOM 0 HA ARG A 35 7.090 -11.293 10.063 1.00 0.42 H new ATOM 0 HB2 ARG A 35 7.351 -8.372 9.958 1.00 0.58 H new ATOM 0 HB3 ARG A 35 8.317 -9.101 11.225 1.00 0.58 H new ATOM 0 HG2 ARG A 35 9.856 -9.453 9.597 1.00 1.47 H new ATOM 0 HG3 ARG A 35 8.851 -10.814 9.141 1.00 1.47 H new ATOM 0 HD2 ARG A 35 9.314 -9.583 7.132 1.00 2.85 H new ATOM 0 HD3 ARG A 35 7.631 -9.293 7.522 1.00 2.85 H new ATOM 0 HE ARG A 35 8.848 -7.197 8.794 1.00 3.37 H new ATOM 0 HH11 ARG A 35 9.004 -8.405 5.471 1.00 5.44 H new ATOM 0 HH12 ARG A 35 9.462 -6.833 4.805 1.00 5.44 H new ATOM 0 HH21 ARG A 35 9.488 -5.201 7.946 1.00 5.41 H new ATOM 0 HH22 ARG A 35 9.736 -5.020 6.206 1.00 5.41 H new ATOM 556 N LYS A 36 5.513 -9.861 12.597 1.00 0.39 N ATOM 557 CA LYS A 36 5.334 -10.014 14.031 1.00 0.44 C ATOM 558 C LYS A 36 4.690 -11.361 14.338 1.00 0.34 C ATOM 559 O LYS A 36 5.091 -12.068 15.252 1.00 0.38 O ATOM 560 CB LYS A 36 4.565 -8.843 14.632 1.00 0.57 C ATOM 561 CG LYS A 36 5.234 -8.430 15.948 1.00 0.77 C ATOM 562 CD LYS A 36 4.416 -7.393 16.721 1.00 1.31 C ATOM 563 CE LYS A 36 3.276 -8.091 17.473 1.00 2.43 C ATOM 564 NZ LYS A 36 3.274 -7.743 18.911 1.00 2.93 N ATOM 0 H LYS A 36 4.855 -9.230 12.139 1.00 0.39 H new ATOM 0 HA LYS A 36 6.314 -10.002 14.508 1.00 0.44 H new ATOM 0 HB2 LYS A 36 4.553 -8.004 13.936 1.00 0.57 H new ATOM 0 HB3 LYS A 36 3.527 -9.125 14.809 1.00 0.57 H new ATOM 0 HG2 LYS A 36 5.378 -9.313 16.571 1.00 0.77 H new ATOM 0 HG3 LYS A 36 6.223 -8.024 15.737 1.00 0.77 H new ATOM 0 HD2 LYS A 36 5.057 -6.861 17.424 1.00 1.31 H new ATOM 0 HD3 LYS A 36 4.010 -6.650 16.034 1.00 1.31 H new ATOM 0 HE2 LYS A 36 2.321 -7.809 17.029 1.00 2.43 H new ATOM 0 HE3 LYS A 36 3.373 -9.171 17.360 1.00 2.43 H new ATOM 0 HZ1 LYS A 36 2.490 -8.234 19.386 1.00 2.93 H new ATOM 0 HZ2 LYS A 36 4.175 -8.035 19.340 1.00 2.93 H new ATOM 0 HZ3 LYS A 36 3.156 -6.715 19.019 1.00 2.93 H new ATOM 578 N LEU A 37 3.668 -11.721 13.566 1.00 0.28 N ATOM 579 CA LEU A 37 2.937 -12.971 13.722 1.00 0.33 C ATOM 580 C LEU A 37 3.843 -14.150 13.385 1.00 0.29 C ATOM 581 O LEU A 37 3.875 -15.155 14.087 1.00 0.39 O ATOM 582 CB LEU A 37 1.699 -12.942 12.809 1.00 0.48 C ATOM 583 CG LEU A 37 0.598 -12.016 13.353 1.00 1.59 C ATOM 584 CD1 LEU A 37 -0.320 -11.542 12.224 1.00 2.58 C ATOM 585 CD2 LEU A 37 -0.247 -12.749 14.398 1.00 2.16 C ATOM 0 H LEU A 37 3.320 -11.141 12.802 1.00 0.28 H new ATOM 0 HA LEU A 37 2.610 -13.087 14.755 1.00 0.33 H new ATOM 0 HB2 LEU A 37 1.992 -12.610 11.813 1.00 0.48 H new ATOM 0 HB3 LEU A 37 1.303 -13.952 12.704 1.00 0.48 H new ATOM 0 HG LEU A 37 1.085 -11.154 13.810 1.00 1.59 H new ATOM 0 HD11 LEU A 37 -1.091 -10.888 12.632 1.00 2.58 H new ATOM 0 HD12 LEU A 37 0.265 -10.995 11.485 1.00 2.58 H new ATOM 0 HD13 LEU A 37 -0.789 -12.404 11.750 1.00 2.58 H new ATOM 0 HD21 LEU A 37 -1.022 -12.080 14.773 1.00 2.16 H new ATOM 0 HD22 LEU A 37 -0.712 -13.623 13.942 1.00 2.16 H new ATOM 0 HD23 LEU A 37 0.390 -13.066 15.224 1.00 2.16 H new ATOM 597 N MET A 38 4.594 -14.018 12.300 1.00 0.26 N ATOM 598 CA MET A 38 5.528 -15.012 11.814 1.00 0.36 C ATOM 599 C MET A 38 6.681 -15.131 12.785 1.00 0.42 C ATOM 600 O MET A 38 7.116 -16.235 13.096 1.00 0.54 O ATOM 601 CB MET A 38 6.011 -14.614 10.427 1.00 0.43 C ATOM 602 CG MET A 38 6.982 -15.635 9.831 1.00 0.63 C ATOM 603 SD MET A 38 8.726 -15.268 10.174 1.00 2.23 S ATOM 604 CE MET A 38 9.470 -16.819 9.619 1.00 2.52 C ATOM 0 H MET A 38 4.565 -13.182 11.716 1.00 0.26 H new ATOM 0 HA MET A 38 5.041 -15.985 11.740 1.00 0.36 H new ATOM 0 HB2 MET A 38 5.153 -14.504 9.764 1.00 0.43 H new ATOM 0 HB3 MET A 38 6.499 -13.641 10.481 1.00 0.43 H new ATOM 0 HG2 MET A 38 6.743 -16.623 10.225 1.00 0.63 H new ATOM 0 HG3 MET A 38 6.834 -15.677 8.752 1.00 0.63 H new ATOM 0 HE1 MET A 38 10.550 -16.774 9.757 1.00 2.52 H new ATOM 0 HE2 MET A 38 9.064 -17.646 10.201 1.00 2.52 H new ATOM 0 HE3 MET A 38 9.245 -16.973 8.564 1.00 2.52 H new ATOM 614 N GLU A 39 7.146 -13.988 13.290 1.00 0.42 N ATOM 615 CA GLU A 39 8.162 -14.006 14.342 1.00 0.57 C ATOM 616 C GLU A 39 7.645 -14.807 15.538 1.00 0.62 C ATOM 617 O GLU A 39 8.407 -15.541 16.164 1.00 0.86 O ATOM 618 CB GLU A 39 8.573 -12.574 14.706 1.00 0.69 C ATOM 619 CG GLU A 39 9.526 -12.436 15.901 1.00 1.06 C ATOM 620 CD GLU A 39 8.841 -11.743 17.084 1.00 2.53 C ATOM 621 OE1 GLU A 39 7.999 -12.399 17.736 1.00 4.17 O ATOM 622 OE2 GLU A 39 9.152 -10.551 17.308 1.00 2.84 O ATOM 0 H GLU A 39 6.844 -13.059 12.996 1.00 0.42 H new ATOM 0 HA GLU A 39 9.064 -14.504 13.988 1.00 0.57 H new ATOM 0 HB2 GLU A 39 9.045 -12.119 13.835 1.00 0.69 H new ATOM 0 HB3 GLU A 39 7.671 -12.000 14.917 1.00 0.69 H new ATOM 0 HG2 GLU A 39 9.874 -13.423 16.207 1.00 1.06 H new ATOM 0 HG3 GLU A 39 10.406 -11.866 15.603 1.00 1.06 H new ATOM 629 N ILE A 40 6.342 -14.719 15.821 1.00 0.51 N ATOM 630 CA ILE A 40 5.801 -15.398 16.992 1.00 0.63 C ATOM 631 C ILE A 40 5.824 -16.907 16.780 1.00 0.69 C ATOM 632 O ILE A 40 6.212 -17.662 17.670 1.00 0.84 O ATOM 633 CB ILE A 40 4.408 -14.855 17.377 1.00 0.69 C ATOM 634 CG1 ILE A 40 4.473 -14.326 18.820 1.00 0.87 C ATOM 635 CG2 ILE A 40 3.230 -15.838 17.242 1.00 0.74 C ATOM 636 CD1 ILE A 40 4.758 -15.420 19.860 1.00 1.03 C ATOM 0 H ILE A 40 5.661 -14.198 15.269 1.00 0.51 H new ATOM 0 HA ILE A 40 6.439 -15.184 17.849 1.00 0.63 H new ATOM 0 HB ILE A 40 4.190 -14.073 16.649 1.00 0.69 H new ATOM 0 HG12 ILE A 40 5.249 -13.563 18.885 1.00 0.87 H new ATOM 0 HG13 ILE A 40 3.528 -13.841 19.064 1.00 0.87 H new ATOM 0 HG21 ILE A 40 2.306 -15.342 17.541 1.00 0.74 H new ATOM 0 HG22 ILE A 40 3.147 -16.166 16.206 1.00 0.74 H new ATOM 0 HG23 ILE A 40 3.402 -16.702 17.884 1.00 0.74 H new ATOM 0 HD11 ILE A 40 4.790 -14.976 20.855 1.00 1.03 H new ATOM 0 HD12 ILE A 40 3.969 -16.172 19.823 1.00 1.03 H new ATOM 0 HD13 ILE A 40 5.717 -15.889 19.641 1.00 1.03 H new ATOM 648 N ILE A 41 5.398 -17.364 15.604 1.00 0.61 N ATOM 649 CA ILE A 41 5.366 -18.787 15.285 1.00 0.74 C ATOM 650 C ILE A 41 6.735 -19.226 14.745 1.00 0.85 C ATOM 651 O ILE A 41 6.840 -19.927 13.743 1.00 1.09 O ATOM 652 CB ILE A 41 4.157 -19.074 14.370 1.00 0.76 C ATOM 653 CG1 ILE A 41 3.833 -20.576 14.317 1.00 1.45 C ATOM 654 CG2 ILE A 41 4.322 -18.494 12.960 1.00 1.30 C ATOM 655 CD1 ILE A 41 2.468 -20.834 13.673 1.00 2.05 C ATOM 0 H ILE A 41 5.067 -16.761 14.851 1.00 0.61 H new ATOM 0 HA ILE A 41 5.207 -19.402 16.171 1.00 0.74 H new ATOM 0 HB ILE A 41 3.308 -18.559 14.820 1.00 0.76 H new ATOM 0 HG12 ILE A 41 4.607 -21.096 13.753 1.00 1.45 H new ATOM 0 HG13 ILE A 41 3.844 -20.987 15.326 1.00 1.45 H new ATOM 0 HG21 ILE A 41 3.440 -18.729 12.364 1.00 1.30 H new ATOM 0 HG22 ILE A 41 4.440 -17.412 13.023 1.00 1.30 H new ATOM 0 HG23 ILE A 41 5.204 -18.928 12.489 1.00 1.30 H new ATOM 0 HD11 ILE A 41 2.272 -21.906 13.652 1.00 2.05 H new ATOM 0 HD12 ILE A 41 1.692 -20.334 14.253 1.00 2.05 H new ATOM 0 HD13 ILE A 41 2.467 -20.445 12.655 1.00 2.05 H new