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 26 GLN : amide:sc= 0.427 X(o=0.33,f=0) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.0965 K(o=0.33,f=-0.29) USER MOD Single : A 13 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.38) USER MOD Single : A 21 MET CE :methyl 174:sc= -0.398 (180deg=-0.493) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.016) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-1) 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 -1.840 10.521 -12.715 1.00 0.41 N ATOM 187 CA HIS A 13 -0.801 10.995 -11.813 1.00 0.37 C ATOM 188 C HIS A 13 -1.098 10.559 -10.377 1.00 0.32 C ATOM 189 O HIS A 13 -0.235 10.019 -9.688 1.00 0.32 O ATOM 190 CB HIS A 13 -0.641 12.517 -11.944 1.00 0.40 C ATOM 191 CG HIS A 13 0.785 12.981 -11.779 1.00 0.81 C ATOM 192 ND1 HIS A 13 1.894 12.402 -12.362 1.00 2.00 N ATOM 193 CD2 HIS A 13 1.208 14.089 -11.096 1.00 1.67 C ATOM 194 CE1 HIS A 13 2.961 13.146 -12.024 1.00 1.96 C ATOM 195 NE2 HIS A 13 2.593 14.183 -11.255 1.00 1.70 N ATOM 0 HA HIS A 13 0.152 10.544 -12.090 1.00 0.37 H new ATOM 0 HB2 HIS A 13 -1.008 12.832 -12.921 1.00 0.40 H new ATOM 0 HB3 HIS A 13 -1.265 13.007 -11.196 1.00 0.40 H new ATOM 0 HD2 HIS A 13 0.584 14.769 -10.535 1.00 1.67 H new ATOM 0 HE1 HIS A 13 3.976 12.938 -12.329 1.00 1.96 H new ATOM 0 HE2 HIS A 13 3.205 14.899 -10.863 1.00 1.70 H new ATOM 203 N LEU A 14 -2.339 10.762 -9.928 1.00 0.33 N ATOM 204 CA LEU A 14 -2.774 10.493 -8.562 1.00 0.32 C ATOM 205 C LEU A 14 -2.801 9.000 -8.243 1.00 0.34 C ATOM 206 O LEU A 14 -3.025 8.633 -7.095 1.00 0.33 O ATOM 207 CB LEU A 14 -4.163 11.094 -8.295 1.00 0.50 C ATOM 208 CG LEU A 14 -4.274 12.599 -8.593 1.00 1.82 C ATOM 209 CD1 LEU A 14 -5.743 13.025 -8.544 1.00 2.83 C ATOM 210 CD2 LEU A 14 -3.468 13.424 -7.589 1.00 2.75 C ATOM 0 H LEU A 14 -3.084 11.127 -10.521 1.00 0.33 H new ATOM 0 HA LEU A 14 -2.040 10.967 -7.910 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.898 10.562 -8.899 1.00 0.50 H new ATOM 0 HB3 LEU A 14 -4.425 10.923 -7.251 1.00 0.50 H new ATOM 0 HG LEU A 14 -3.867 12.780 -9.588 1.00 1.82 H new ATOM 0 HD11 LEU A 14 -5.820 14.092 -8.755 1.00 2.83 H new ATOM 0 HD12 LEU A 14 -6.309 12.466 -9.289 1.00 2.83 H new ATOM 0 HD13 LEU A 14 -6.148 12.821 -7.553 1.00 2.83 H new ATOM 0 HD21 LEU A 14 -3.566 14.483 -7.826 1.00 2.75 H new ATOM 0 HD22 LEU A 14 -3.844 13.241 -6.582 1.00 2.75 H new ATOM 0 HD23 LEU A 14 -2.418 13.137 -7.642 1.00 2.75 H new ATOM 235 N ARG A 16 -0.150 7.337 -8.202 1.00 0.36 N ATOM 236 CA ARG A 16 0.964 7.223 -7.267 1.00 0.34 C ATOM 237 C ARG A 16 0.568 7.579 -5.829 1.00 0.31 C ATOM 238 O ARG A 16 1.400 7.553 -4.932 1.00 0.55 O ATOM 239 CB ARG A 16 2.185 8.016 -7.759 1.00 0.44 C ATOM 240 CG ARG A 16 3.144 7.127 -8.563 1.00 0.68 C ATOM 241 CD ARG A 16 2.445 6.422 -9.731 1.00 0.64 C ATOM 242 NE ARG A 16 3.410 5.880 -10.699 1.00 0.95 N ATOM 243 CZ ARG A 16 4.074 4.719 -10.601 1.00 1.92 C ATOM 244 NH1 ARG A 16 3.940 3.933 -9.535 1.00 3.70 N ATOM 245 NH2 ARG A 16 4.890 4.342 -11.587 1.00 1.93 N ATOM 0 HA ARG A 16 1.253 6.172 -7.237 1.00 0.34 H new ATOM 0 HB2 ARG A 16 1.854 8.850 -8.378 1.00 0.44 H new ATOM 0 HB3 ARG A 16 2.712 8.443 -6.905 1.00 0.44 H new ATOM 0 HG2 ARG A 16 3.963 7.735 -8.947 1.00 0.68 H new ATOM 0 HG3 ARG A 16 3.584 6.380 -7.902 1.00 0.68 H new ATOM 0 HD2 ARG A 16 1.822 5.614 -9.347 1.00 0.64 H new ATOM 0 HD3 ARG A 16 1.781 7.125 -10.234 1.00 0.64 H new ATOM 0 HE ARG A 16 3.593 6.444 -11.529 1.00 0.95 H new ATOM 0 HH11 ARG A 16 3.323 4.210 -8.772 1.00 3.70 H new ATOM 0 HH12 ARG A 16 4.455 3.054 -9.482 1.00 3.70 H new ATOM 0 HH21 ARG A 16 5.006 4.936 -12.408 1.00 1.93 H new ATOM 0 HH22 ARG A 16 5.398 3.460 -11.519 1.00 1.93 H new ATOM 259 N GLU A 17 -0.712 7.841 -5.594 1.00 0.23 N ATOM 260 CA GLU A 17 -1.314 8.077 -4.304 1.00 0.28 C ATOM 261 C GLU A 17 -2.252 6.899 -4.028 1.00 0.32 C ATOM 262 O GLU A 17 -2.027 6.080 -3.143 1.00 0.35 O ATOM 263 CB GLU A 17 -2.013 9.438 -4.364 1.00 0.40 C ATOM 264 CG GLU A 17 -1.771 10.314 -3.133 1.00 0.53 C ATOM 265 CD GLU A 17 -2.011 11.790 -3.466 1.00 1.54 C ATOM 266 OE1 GLU A 17 -3.073 12.079 -4.060 1.00 2.94 O ATOM 267 OE2 GLU A 17 -1.121 12.605 -3.137 1.00 2.26 O ATOM 0 H GLU A 17 -1.393 7.896 -6.352 1.00 0.23 H new ATOM 0 HA GLU A 17 -0.601 8.125 -3.481 1.00 0.28 H new ATOM 0 HB2 GLU A 17 -1.671 9.972 -5.251 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -3.085 9.280 -4.480 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -2.434 10.006 -2.325 1.00 0.53 H new ATOM 0 HG3 GLU A 17 -0.750 10.177 -2.778 1.00 0.53 H new ATOM 274 N VAL A 18 -3.281 6.710 -4.843 1.00 0.39 N ATOM 275 CA VAL A 18 -4.324 5.759 -4.480 1.00 0.49 C ATOM 276 C VAL A 18 -3.905 4.321 -4.767 1.00 0.48 C ATOM 277 O VAL A 18 -4.573 3.392 -4.326 1.00 0.53 O ATOM 278 CB VAL A 18 -5.652 6.121 -5.188 1.00 0.61 C ATOM 279 CG1 VAL A 18 -6.158 5.122 -6.245 1.00 0.68 C ATOM 280 CG2 VAL A 18 -6.757 6.245 -4.146 1.00 0.71 C ATOM 0 H VAL A 18 -3.416 7.187 -5.735 1.00 0.39 H new ATOM 0 HA VAL A 18 -4.483 5.827 -3.404 1.00 0.49 H new ATOM 0 HB VAL A 18 -5.425 7.048 -5.714 1.00 0.61 H new ATOM 0 HG11 VAL A 18 -7.094 5.485 -6.670 1.00 0.68 H new ATOM 0 HG12 VAL A 18 -5.415 5.022 -7.036 1.00 0.68 H new ATOM 0 HG13 VAL A 18 -6.323 4.151 -5.778 1.00 0.68 H new ATOM 0 HG21 VAL A 18 -7.695 6.500 -4.639 1.00 0.71 H new ATOM 0 HG22 VAL A 18 -6.869 5.297 -3.620 1.00 0.71 H new ATOM 0 HG23 VAL A 18 -6.498 7.027 -3.432 1.00 0.71 H new ATOM 290 N LEU A 19 -2.798 4.123 -5.484 1.00 0.43 N ATOM 291 CA LEU A 19 -2.250 2.822 -5.775 1.00 0.45 C ATOM 292 C LEU A 19 -0.917 2.661 -5.089 1.00 0.34 C ATOM 293 O LEU A 19 -0.692 1.612 -4.516 1.00 0.35 O ATOM 294 CB LEU A 19 -2.163 2.597 -7.284 1.00 0.55 C ATOM 295 CG LEU A 19 -1.974 1.113 -7.636 1.00 0.69 C ATOM 296 CD1 LEU A 19 -2.674 0.814 -8.962 1.00 0.91 C ATOM 297 CD2 LEU A 19 -0.495 0.732 -7.782 1.00 0.77 C ATOM 0 H LEU A 19 -2.254 4.888 -5.882 1.00 0.43 H new ATOM 0 HA LEU A 19 -2.915 2.053 -5.383 1.00 0.45 H new ATOM 0 HB2 LEU A 19 -3.071 2.969 -7.759 1.00 0.55 H new ATOM 0 HB3 LEU A 19 -1.332 3.174 -7.689 1.00 0.55 H new ATOM 0 HG LEU A 19 -2.401 0.532 -6.819 1.00 0.69 H new ATOM 0 HD11 LEU A 19 -2.542 -0.238 -9.214 1.00 0.91 H new ATOM 0 HD12 LEU A 19 -3.738 1.034 -8.870 1.00 0.91 H new ATOM 0 HD13 LEU A 19 -2.243 1.433 -9.749 1.00 0.91 H new ATOM 0 HD21 LEU A 19 -0.415 -0.326 -8.031 1.00 0.77 H new ATOM 0 HD22 LEU A 19 -0.043 1.327 -8.576 1.00 0.77 H new ATOM 0 HD23 LEU A 19 0.025 0.924 -6.843 1.00 0.77 H new ATOM 309 N GLU A 20 -0.025 3.646 -5.116 1.00 0.29 N ATOM 310 CA GLU A 20 1.251 3.471 -4.445 1.00 0.27 C ATOM 311 C GLU A 20 1.097 3.642 -2.941 1.00 0.21 C ATOM 312 O GLU A 20 1.644 2.855 -2.181 1.00 0.26 O ATOM 313 CB GLU A 20 2.313 4.429 -4.984 1.00 0.33 C ATOM 314 CG GLU A 20 3.696 3.769 -4.940 1.00 0.50 C ATOM 315 CD GLU A 20 3.770 2.600 -5.931 1.00 2.44 C ATOM 316 OE1 GLU A 20 3.753 2.902 -7.148 1.00 3.38 O ATOM 317 OE2 GLU A 20 3.795 1.428 -5.479 1.00 3.82 O ATOM 0 H GLU A 20 -0.157 4.545 -5.580 1.00 0.29 H new ATOM 0 HA GLU A 20 1.588 2.455 -4.650 1.00 0.27 H new ATOM 0 HB2 GLU A 20 2.070 4.713 -6.008 1.00 0.33 H new ATOM 0 HB3 GLU A 20 2.320 5.345 -4.393 1.00 0.33 H new ATOM 0 HG2 GLU A 20 4.464 4.505 -5.180 1.00 0.50 H new ATOM 0 HG3 GLU A 20 3.902 3.411 -3.931 1.00 0.50 H new ATOM 324 N MET A 21 0.357 4.657 -2.492 1.00 0.21 N ATOM 325 CA MET A 21 0.140 4.873 -1.068 1.00 0.26 C ATOM 326 C MET A 21 -0.718 3.745 -0.537 1.00 0.26 C ATOM 327 O MET A 21 -0.386 3.164 0.488 1.00 0.27 O ATOM 328 CB MET A 21 -0.542 6.214 -0.789 1.00 0.38 C ATOM 329 CG MET A 21 0.061 6.938 0.416 1.00 0.60 C ATOM 330 SD MET A 21 -0.347 8.704 0.489 1.00 2.13 S ATOM 331 CE MET A 21 -2.112 8.670 0.078 1.00 2.88 C ATOM 0 H MET A 21 -0.100 5.340 -3.096 1.00 0.21 H new ATOM 0 HA MET A 21 1.109 4.892 -0.569 1.00 0.26 H new ATOM 0 HB2 MET A 21 -0.459 6.850 -1.670 1.00 0.38 H new ATOM 0 HB3 MET A 21 -1.605 6.048 -0.615 1.00 0.38 H new ATOM 0 HG2 MET A 21 -0.288 6.456 1.329 1.00 0.60 H new ATOM 0 HG3 MET A 21 1.145 6.826 0.390 1.00 0.60 H new ATOM 0 HE1 MET A 21 -2.530 9.671 0.187 1.00 2.88 H new ATOM 0 HE2 MET A 21 -2.240 8.333 -0.951 1.00 2.88 H new ATOM 0 HE3 MET A 21 -2.629 7.986 0.751 1.00 2.88 H new ATOM 341 N ALA A 22 -1.814 3.425 -1.230 1.00 0.29 N ATOM 342 CA ALA A 22 -2.639 2.300 -0.797 1.00 0.36 C ATOM 343 C ALA A 22 -1.817 1.010 -0.751 1.00 0.31 C ATOM 344 O ALA A 22 -1.826 0.286 0.241 1.00 0.32 O ATOM 345 CB ALA A 22 -3.849 2.124 -1.711 1.00 0.47 C ATOM 0 H ALA A 22 -2.141 3.911 -2.065 1.00 0.29 H new ATOM 0 HA ALA A 22 -2.999 2.519 0.209 1.00 0.36 H new ATOM 0 HB1 ALA A 22 -4.446 1.280 -1.366 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -4.455 3.030 -1.690 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.511 1.937 -2.730 1.00 0.47 H new ATOM 351 N ARG A 23 -1.101 0.699 -1.832 1.00 0.30 N ATOM 352 CA ARG A 23 -0.354 -0.550 -1.920 1.00 0.34 C ATOM 353 C ARG A 23 0.743 -0.602 -0.869 1.00 0.27 C ATOM 354 O ARG A 23 1.056 -1.679 -0.380 1.00 0.32 O ATOM 355 CB ARG A 23 0.223 -0.738 -3.325 1.00 0.44 C ATOM 356 CG ARG A 23 1.023 -2.028 -3.453 1.00 1.39 C ATOM 357 CD ARG A 23 1.361 -2.267 -4.925 1.00 1.65 C ATOM 358 NE ARG A 23 2.341 -3.351 -5.062 1.00 2.32 N ATOM 359 CZ ARG A 23 3.672 -3.200 -5.001 1.00 3.65 C ATOM 360 NH1 ARG A 23 4.227 -1.986 -4.914 1.00 4.81 N ATOM 361 NH2 ARG A 23 4.446 -4.287 -5.025 1.00 4.56 N ATOM 0 H ARG A 23 -1.024 1.295 -2.656 1.00 0.30 H new ATOM 0 HA ARG A 23 -1.043 -1.372 -1.725 1.00 0.34 H new ATOM 0 HB2 ARG A 23 -0.590 -0.743 -4.051 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.863 0.110 -3.569 1.00 0.44 H new ATOM 0 HG2 ARG A 23 1.938 -1.963 -2.864 1.00 1.39 H new ATOM 0 HG3 ARG A 23 0.449 -2.866 -3.059 1.00 1.39 H new ATOM 0 HD2 ARG A 23 0.454 -2.518 -5.476 1.00 1.65 H new ATOM 0 HD3 ARG A 23 1.759 -1.353 -5.365 1.00 1.65 H new ATOM 0 HE ARG A 23 1.981 -4.293 -5.216 1.00 2.32 H new ATOM 0 HH11 ARG A 23 3.636 -1.155 -4.893 1.00 4.81 H new ATOM 0 HH12 ARG A 23 5.242 -1.891 -4.869 1.00 4.81 H new ATOM 0 HH21 ARG A 23 4.023 -5.213 -5.089 1.00 4.56 H new ATOM 0 HH22 ARG A 23 5.461 -4.192 -4.980 1.00 4.56 H new ATOM 375 N ALA A 24 1.354 0.534 -0.552 1.00 0.23 N ATOM 376 CA ALA A 24 2.417 0.637 0.419 1.00 0.26 C ATOM 377 C ALA A 24 1.874 0.399 1.814 1.00 0.24 C ATOM 378 O ALA A 24 2.457 -0.370 2.563 1.00 0.29 O ATOM 379 CB ALA A 24 3.082 2.011 0.340 1.00 0.33 C ATOM 0 H ALA A 24 1.111 1.428 -0.979 1.00 0.23 H new ATOM 0 HA ALA A 24 3.165 -0.124 0.197 1.00 0.26 H new ATOM 0 HB1 ALA A 24 3.881 2.071 1.079 1.00 0.33 H new ATOM 0 HB2 ALA A 24 3.498 2.157 -0.657 1.00 0.33 H new ATOM 0 HB3 ALA A 24 2.342 2.785 0.542 1.00 0.33 H new ATOM 385 N GLU A 25 0.769 1.049 2.168 1.00 0.26 N ATOM 386 CA GLU A 25 0.118 0.902 3.458 1.00 0.33 C ATOM 387 C GLU A 25 -0.273 -0.555 3.660 1.00 0.28 C ATOM 388 O GLU A 25 -0.075 -1.103 4.735 1.00 0.30 O ATOM 389 CB GLU A 25 -1.060 1.877 3.549 1.00 0.45 C ATOM 390 CG GLU A 25 -1.731 1.880 4.931 1.00 0.66 C ATOM 391 CD GLU A 25 -2.987 1.003 5.014 1.00 2.31 C ATOM 392 OE1 GLU A 25 -3.055 -0.002 4.273 1.00 3.86 O ATOM 393 OE2 GLU A 25 -3.874 1.365 5.818 1.00 2.96 O ATOM 0 H GLU A 25 0.294 1.706 1.549 1.00 0.26 H new ATOM 0 HA GLU A 25 0.794 1.159 4.273 1.00 0.33 H new ATOM 0 HB2 GLU A 25 -0.710 2.883 3.319 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.800 1.616 2.792 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -1.011 1.538 5.674 1.00 0.66 H new ATOM 0 HG3 GLU A 25 -1.997 2.904 5.193 1.00 0.66 H new ATOM 400 N GLN A 26 -0.726 -1.218 2.600 1.00 0.27 N ATOM 401 CA GLN A 26 -1.061 -2.624 2.602 1.00 0.32 C ATOM 402 C GLN A 26 0.198 -3.460 2.770 1.00 0.25 C ATOM 403 O GLN A 26 0.210 -4.404 3.561 1.00 0.28 O ATOM 404 CB GLN A 26 -1.839 -2.956 1.319 1.00 0.44 C ATOM 405 CG GLN A 26 -2.013 -4.445 0.987 1.00 0.69 C ATOM 406 CD GLN A 26 -2.905 -5.218 1.957 1.00 1.77 C ATOM 407 OE1 GLN A 26 -4.084 -5.424 1.700 1.00 2.75 O ATOM 408 NE2 GLN A 26 -2.341 -5.720 3.045 1.00 3.21 N ATOM 0 H GLN A 26 -0.872 -0.772 1.694 1.00 0.27 H new ATOM 0 HA GLN A 26 -1.706 -2.865 3.447 1.00 0.32 H new ATOM 0 HB2 GLN A 26 -2.829 -2.506 1.395 1.00 0.44 H new ATOM 0 HB3 GLN A 26 -1.334 -2.477 0.480 1.00 0.44 H new ATOM 0 HG2 GLN A 26 -2.430 -4.533 -0.016 1.00 0.69 H new ATOM 0 HG3 GLN A 26 -1.030 -4.915 0.966 1.00 0.69 H new ATOM 0 HE21 GLN A 26 -1.357 -5.536 3.240 1.00 3.21 H new ATOM 0 HE22 GLN A 26 -2.891 -6.290 3.688 1.00 3.21 H new ATOM 417 N LEU A 27 1.273 -3.144 2.046 1.00 0.23 N ATOM 418 CA LEU A 27 2.506 -3.893 2.200 1.00 0.30 C ATOM 419 C LEU A 27 3.063 -3.663 3.598 1.00 0.27 C ATOM 420 O LEU A 27 3.755 -4.522 4.120 1.00 0.33 O ATOM 421 CB LEU A 27 3.549 -3.507 1.137 1.00 0.45 C ATOM 422 CG LEU A 27 3.822 -4.670 0.172 1.00 0.65 C ATOM 423 CD1 LEU A 27 2.752 -4.727 -0.921 1.00 0.76 C ATOM 424 CD2 LEU A 27 5.198 -4.518 -0.481 1.00 1.06 C ATOM 0 H LEU A 27 1.309 -2.388 1.362 1.00 0.23 H new ATOM 0 HA LEU A 27 2.283 -4.951 2.060 1.00 0.30 H new ATOM 0 HB2 LEU A 27 3.196 -2.642 0.576 1.00 0.45 H new ATOM 0 HB3 LEU A 27 4.477 -3.212 1.626 1.00 0.45 H new ATOM 0 HG LEU A 27 3.797 -5.594 0.750 1.00 0.65 H new ATOM 0 HD11 LEU A 27 2.964 -5.558 -1.594 1.00 0.76 H new ATOM 0 HD12 LEU A 27 1.773 -4.870 -0.464 1.00 0.76 H new ATOM 0 HD13 LEU A 27 2.757 -3.794 -1.484 1.00 0.76 H new ATOM 0 HD21 LEU A 27 5.372 -5.352 -1.161 1.00 1.06 H new ATOM 0 HD22 LEU A 27 5.235 -3.582 -1.038 1.00 1.06 H new ATOM 0 HD23 LEU A 27 5.968 -4.512 0.290 1.00 1.06 H new ATOM 436 N ALA A 28 2.785 -2.514 4.208 1.00 0.26 N ATOM 437 CA ALA A 28 3.401 -2.110 5.456 1.00 0.37 C ATOM 438 C ALA A 28 2.697 -2.834 6.589 1.00 0.33 C ATOM 439 O ALA A 28 3.335 -3.439 7.446 1.00 0.34 O ATOM 440 CB ALA A 28 3.318 -0.591 5.623 1.00 0.52 C ATOM 0 H ALA A 28 2.118 -1.835 3.841 1.00 0.26 H new ATOM 0 HA ALA A 28 4.458 -2.375 5.462 1.00 0.37 H new ATOM 0 HB1 ALA A 28 3.785 -0.302 6.565 1.00 0.52 H new ATOM 0 HB2 ALA A 28 3.837 -0.105 4.797 1.00 0.52 H new ATOM 0 HB3 ALA A 28 2.273 -0.282 5.626 1.00 0.52 H new ATOM 446 N GLN A 29 1.367 -2.826 6.565 1.00 0.38 N ATOM 447 CA GLN A 29 0.559 -3.560 7.513 1.00 0.47 C ATOM 448 C GLN A 29 0.893 -5.043 7.403 1.00 0.37 C ATOM 449 O GLN A 29 0.998 -5.729 8.410 1.00 0.40 O ATOM 450 CB GLN A 29 -0.927 -3.273 7.274 1.00 0.66 C ATOM 451 CG GLN A 29 -1.792 -4.003 8.310 1.00 0.80 C ATOM 452 CD GLN A 29 -3.248 -3.551 8.265 1.00 1.64 C ATOM 453 OE1 GLN A 29 -3.664 -2.708 9.048 1.00 2.52 O ATOM 454 NE2 GLN A 29 -4.053 -4.118 7.377 1.00 2.75 N ATOM 0 H GLN A 29 0.823 -2.303 5.879 1.00 0.38 H new ATOM 0 HA GLN A 29 0.780 -3.240 8.531 1.00 0.47 H new ATOM 0 HB2 GLN A 29 -1.109 -2.200 7.331 1.00 0.66 H new ATOM 0 HB3 GLN A 29 -1.207 -3.591 6.270 1.00 0.66 H new ATOM 0 HG2 GLN A 29 -1.741 -5.077 8.132 1.00 0.80 H new ATOM 0 HG3 GLN A 29 -1.389 -3.826 9.307 1.00 0.80 H new ATOM 0 HE21 GLN A 29 -3.688 -4.819 6.732 1.00 2.75 H new ATOM 0 HE22 GLN A 29 -5.037 -3.853 7.339 1.00 2.75 H new ATOM 463 N GLN A 30 1.093 -5.551 6.190 1.00 0.33 N ATOM 464 CA GLN A 30 1.276 -6.971 5.940 1.00 0.40 C ATOM 465 C GLN A 30 2.755 -7.344 5.857 1.00 0.43 C ATOM 466 O GLN A 30 3.096 -8.489 5.580 1.00 0.77 O ATOM 467 CB GLN A 30 0.500 -7.339 4.681 1.00 0.44 C ATOM 468 CG GLN A 30 0.073 -8.812 4.678 1.00 0.56 C ATOM 469 CD GLN A 30 -1.016 -9.059 3.639 1.00 1.60 C ATOM 470 OE1 GLN A 30 -2.092 -8.475 3.711 1.00 2.57 O ATOM 471 NE2 GLN A 30 -0.767 -9.924 2.664 1.00 2.65 N ATOM 0 H GLN A 30 1.132 -4.979 5.346 1.00 0.33 H new ATOM 0 HA GLN A 30 0.883 -7.550 6.775 1.00 0.40 H new ATOM 0 HB2 GLN A 30 -0.383 -6.705 4.602 1.00 0.44 H new ATOM 0 HB3 GLN A 30 1.116 -7.138 3.804 1.00 0.44 H new ATOM 0 HG2 GLN A 30 0.935 -9.445 4.465 1.00 0.56 H new ATOM 0 HG3 GLN A 30 -0.291 -9.092 5.667 1.00 0.56 H new ATOM 0 HE21 GLN A 30 0.134 -10.399 2.622 1.00 2.65 H new ATOM 0 HE22 GLN A 30 -1.477 -10.113 1.957 1.00 2.65 H new ATOM 480 N ALA A 31 3.631 -6.384 6.136 1.00 0.23 N ATOM 481 CA ALA A 31 5.027 -6.599 6.446 1.00 0.30 C ATOM 482 C ALA A 31 5.180 -6.728 7.953 1.00 0.26 C ATOM 483 O ALA A 31 5.778 -7.678 8.436 1.00 0.32 O ATOM 484 CB ALA A 31 5.870 -5.431 5.930 1.00 0.38 C ATOM 0 H ALA A 31 3.370 -5.398 6.151 1.00 0.23 H new ATOM 0 HA ALA A 31 5.373 -7.512 5.961 1.00 0.30 H new ATOM 0 HB1 ALA A 31 6.919 -5.605 6.170 1.00 0.38 H new ATOM 0 HB2 ALA A 31 5.754 -5.348 4.849 1.00 0.38 H new ATOM 0 HB3 ALA A 31 5.539 -4.506 6.403 1.00 0.38 H new ATOM 490 N HIS A 32 4.668 -5.756 8.707 1.00 0.25 N ATOM 491 CA HIS A 32 4.935 -5.604 10.118 1.00 0.34 C ATOM 492 C HIS A 32 4.002 -6.500 10.894 1.00 0.29 C ATOM 493 O HIS A 32 4.452 -7.174 11.807 1.00 0.30 O ATOM 494 CB HIS A 32 4.742 -4.151 10.566 1.00 0.48 C ATOM 495 CG HIS A 32 5.725 -3.734 11.636 1.00 0.76 C ATOM 496 ND1 HIS A 32 6.200 -2.458 11.846 1.00 0.84 N ATOM 497 CD2 HIS A 32 6.323 -4.551 12.560 1.00 1.38 C ATOM 498 CE1 HIS A 32 7.069 -2.515 12.872 1.00 1.05 C ATOM 499 NE2 HIS A 32 7.174 -3.768 13.344 1.00 1.46 N ATOM 0 H HIS A 32 4.043 -5.041 8.335 1.00 0.25 H new ATOM 0 HA HIS A 32 5.972 -5.882 10.308 1.00 0.34 H new ATOM 0 HB2 HIS A 32 4.849 -3.492 9.704 1.00 0.48 H new ATOM 0 HB3 HIS A 32 3.727 -4.023 10.941 1.00 0.48 H new ATOM 0 HD2 HIS A 32 6.164 -5.614 12.664 1.00 1.38 H new ATOM 0 HE1 HIS A 32 7.610 -1.666 13.264 1.00 1.05 H new ATOM 0 HE2 HIS A 32 7.757 -4.084 14.119 1.00 1.46 H new ATOM 507 N SER A 33 2.717 -6.511 10.538 1.00 0.29 N ATOM 508 CA SER A 33 1.768 -7.440 11.149 1.00 0.34 C ATOM 509 C SER A 33 2.230 -8.855 10.842 1.00 0.27 C ATOM 510 O SER A 33 2.454 -9.656 11.745 1.00 0.27 O ATOM 511 CB SER A 33 0.332 -7.215 10.659 1.00 0.43 C ATOM 512 OG SER A 33 -0.568 -7.940 11.468 1.00 0.57 O ATOM 0 H SER A 33 2.312 -5.892 9.835 1.00 0.29 H new ATOM 0 HA SER A 33 1.749 -7.269 12.225 1.00 0.34 H new ATOM 0 HB2 SER A 33 0.089 -6.153 10.691 1.00 0.43 H new ATOM 0 HB3 SER A 33 0.238 -7.532 9.620 1.00 0.43 H new ATOM 0 HG SER A 33 -1.484 -7.792 11.152 1.00 0.57 H new ATOM 518 N ASN A 34 2.444 -9.143 9.560 1.00 0.26 N ATOM 519 CA ASN A 34 2.875 -10.467 9.136 1.00 0.28 C ATOM 520 C ASN A 34 4.160 -10.870 9.843 1.00 0.24 C ATOM 521 O ASN A 34 4.276 -11.985 10.319 1.00 0.31 O ATOM 522 CB ASN A 34 3.040 -10.515 7.620 1.00 0.43 C ATOM 523 CG ASN A 34 3.268 -11.926 7.097 1.00 0.76 C ATOM 524 OD1 ASN A 34 2.916 -12.907 7.736 1.00 1.10 O ATOM 525 ND2 ASN A 34 3.830 -12.041 5.903 1.00 1.51 N ATOM 0 H ASN A 34 2.325 -8.475 8.799 1.00 0.26 H new ATOM 0 HA ASN A 34 2.105 -11.186 9.415 1.00 0.28 H new ATOM 0 HB2 ASN A 34 2.151 -10.097 7.149 1.00 0.43 H new ATOM 0 HB3 ASN A 34 3.881 -9.885 7.330 1.00 0.43 H new ATOM 0 HD21 ASN A 34 3.978 -12.964 5.496 1.00 1.51 H new ATOM 0 HD22 ASN A 34 4.115 -11.206 5.391 1.00 1.51 H new ATOM 532 N ARG A 35 5.122 -9.961 9.969 1.00 0.23 N ATOM 533 CA ARG A 35 6.361 -10.202 10.667 1.00 0.34 C ATOM 534 C ARG A 35 6.120 -10.282 12.160 1.00 0.39 C ATOM 535 O ARG A 35 6.890 -10.934 12.826 1.00 0.49 O ATOM 536 CB ARG A 35 7.446 -9.164 10.332 1.00 0.41 C ATOM 537 CG ARG A 35 8.707 -9.507 11.135 1.00 1.72 C ATOM 538 CD ARG A 35 9.996 -8.850 10.656 1.00 1.99 C ATOM 539 NE ARG A 35 11.079 -9.311 11.544 1.00 2.97 N ATOM 540 CZ ARG A 35 11.782 -8.585 12.421 1.00 3.70 C ATOM 541 NH1 ARG A 35 11.722 -7.252 12.417 1.00 3.79 N ATOM 542 NH2 ARG A 35 12.539 -9.211 13.318 1.00 4.99 N ATOM 0 H ARG A 35 5.052 -9.021 9.578 1.00 0.23 H new ATOM 0 HA ARG A 35 6.742 -11.163 10.321 1.00 0.34 H new ATOM 0 HB2 ARG A 35 7.662 -9.173 9.264 1.00 0.41 H new ATOM 0 HB3 ARG A 35 7.100 -8.160 10.579 1.00 0.41 H new ATOM 0 HG2 ARG A 35 8.541 -9.224 12.174 1.00 1.72 H new ATOM 0 HG3 ARG A 35 8.844 -10.588 11.117 1.00 1.72 H new ATOM 0 HD2 ARG A 35 10.205 -9.123 9.622 1.00 1.99 H new ATOM 0 HD3 ARG A 35 9.909 -7.764 10.688 1.00 1.99 H new ATOM 0 HE ARG A 35 11.321 -10.300 11.483 1.00 2.97 H new ATOM 0 HH11 ARG A 35 11.133 -6.770 11.738 1.00 3.79 H new ATOM 0 HH12 ARG A 35 12.265 -6.715 13.093 1.00 3.79 H new ATOM 0 HH21 ARG A 35 12.578 -10.230 13.330 1.00 4.99 H new ATOM 0 HH22 ARG A 35 13.081 -8.672 13.993 1.00 4.99 H new ATOM 556 N LYS A 36 5.117 -9.652 12.754 1.00 0.40 N ATOM 557 CA LYS A 36 4.916 -9.790 14.185 1.00 0.49 C ATOM 558 C LYS A 36 4.475 -11.220 14.483 1.00 0.34 C ATOM 559 O LYS A 36 5.015 -11.886 15.361 1.00 0.34 O ATOM 560 CB LYS A 36 3.932 -8.746 14.700 1.00 0.68 C ATOM 561 CG LYS A 36 4.483 -7.978 15.911 1.00 0.87 C ATOM 562 CD LYS A 36 5.499 -6.921 15.450 1.00 2.10 C ATOM 563 CE LYS A 36 5.987 -6.041 16.607 1.00 2.60 C ATOM 564 NZ LYS A 36 6.877 -6.770 17.536 1.00 3.71 N ATOM 0 H LYS A 36 4.443 -9.052 12.277 1.00 0.40 H new ATOM 0 HA LYS A 36 5.850 -9.606 14.716 1.00 0.49 H new ATOM 0 HB2 LYS A 36 3.700 -8.042 13.901 1.00 0.68 H new ATOM 0 HB3 LYS A 36 2.998 -9.235 14.976 1.00 0.68 H new ATOM 0 HG2 LYS A 36 3.666 -7.498 16.449 1.00 0.87 H new ATOM 0 HG3 LYS A 36 4.958 -8.671 16.605 1.00 0.87 H new ATOM 0 HD2 LYS A 36 6.353 -7.417 14.989 1.00 2.10 H new ATOM 0 HD3 LYS A 36 5.044 -6.292 14.685 1.00 2.10 H new ATOM 0 HE2 LYS A 36 6.516 -5.177 16.204 1.00 2.60 H new ATOM 0 HE3 LYS A 36 5.127 -5.660 17.157 1.00 2.60 H new ATOM 0 HZ1 LYS A 36 7.179 -6.132 18.300 1.00 3.71 H new ATOM 0 HZ2 LYS A 36 6.366 -7.579 17.943 1.00 3.71 H new ATOM 0 HZ3 LYS A 36 7.712 -7.112 17.020 1.00 3.71 H new ATOM 578 N LEU A 37 3.484 -11.689 13.729 1.00 0.29 N ATOM 579 CA LEU A 37 2.920 -13.023 13.863 1.00 0.30 C ATOM 580 C LEU A 37 3.957 -14.075 13.468 1.00 0.22 C ATOM 581 O LEU A 37 4.116 -15.094 14.131 1.00 0.31 O ATOM 582 CB LEU A 37 1.657 -13.126 12.986 1.00 0.46 C ATOM 583 CG LEU A 37 0.369 -12.537 13.598 1.00 1.40 C ATOM 584 CD1 LEU A 37 -0.167 -13.432 14.715 1.00 2.36 C ATOM 585 CD2 LEU A 37 0.518 -11.117 14.152 1.00 3.06 C ATOM 0 H LEU A 37 3.043 -11.138 12.993 1.00 0.29 H new ATOM 0 HA LEU A 37 2.642 -13.206 14.901 1.00 0.30 H new ATOM 0 HB2 LEU A 37 1.852 -12.621 12.040 1.00 0.46 H new ATOM 0 HB3 LEU A 37 1.481 -14.177 12.756 1.00 0.46 H new ATOM 0 HG LEU A 37 -0.329 -12.489 12.762 1.00 1.40 H new ATOM 0 HD11 LEU A 37 -1.075 -12.993 15.129 1.00 2.36 H new ATOM 0 HD12 LEU A 37 -0.392 -14.420 14.313 1.00 2.36 H new ATOM 0 HD13 LEU A 37 0.583 -13.522 15.501 1.00 2.36 H new ATOM 0 HD21 LEU A 37 -0.436 -10.784 14.562 1.00 3.06 H new ATOM 0 HD22 LEU A 37 1.273 -11.111 14.938 1.00 3.06 H new ATOM 0 HD23 LEU A 37 0.823 -10.444 13.351 1.00 3.06 H new ATOM 597 N MET A 38 4.679 -13.830 12.381 1.00 0.21 N ATOM 598 CA MET A 38 5.663 -14.754 11.842 1.00 0.35 C ATOM 599 C MET A 38 6.849 -14.826 12.783 1.00 0.38 C ATOM 600 O MET A 38 7.405 -15.894 13.009 1.00 0.48 O ATOM 601 CB MET A 38 6.113 -14.302 10.458 1.00 0.47 C ATOM 602 CG MET A 38 7.009 -15.334 9.773 1.00 0.63 C ATOM 603 SD MET A 38 7.653 -14.758 8.180 1.00 1.89 S ATOM 604 CE MET A 38 7.477 -16.280 7.215 1.00 2.72 C ATOM 0 H MET A 38 4.594 -12.968 11.842 1.00 0.21 H new ATOM 0 HA MET A 38 5.215 -15.743 11.749 1.00 0.35 H new ATOM 0 HB2 MET A 38 5.237 -14.115 9.837 1.00 0.47 H new ATOM 0 HB3 MET A 38 6.650 -13.358 10.544 1.00 0.47 H new ATOM 0 HG2 MET A 38 7.844 -15.577 10.431 1.00 0.63 H new ATOM 0 HG3 MET A 38 6.445 -16.254 9.620 1.00 0.63 H new ATOM 0 HE1 MET A 38 7.829 -16.109 6.198 1.00 2.72 H new ATOM 0 HE2 MET A 38 8.068 -17.073 7.675 1.00 2.72 H new ATOM 0 HE3 MET A 38 6.428 -16.576 7.191 1.00 2.72 H new ATOM 614 N GLU A 39 7.218 -13.678 13.350 1.00 0.37 N ATOM 615 CA GLU A 39 8.276 -13.650 14.361 1.00 0.49 C ATOM 616 C GLU A 39 7.883 -14.543 15.545 1.00 0.46 C ATOM 617 O GLU A 39 8.751 -15.107 16.205 1.00 0.57 O ATOM 618 CB GLU A 39 8.558 -12.202 14.783 1.00 0.66 C ATOM 619 CG GLU A 39 9.771 -11.971 15.695 1.00 0.88 C ATOM 620 CD GLU A 39 11.110 -11.908 14.940 1.00 2.41 C ATOM 621 OE1 GLU A 39 11.123 -11.554 13.733 1.00 3.59 O ATOM 622 OE2 GLU A 39 12.151 -12.104 15.600 1.00 3.46 O ATOM 0 H GLU A 39 6.809 -12.769 13.132 1.00 0.37 H new ATOM 0 HA GLU A 39 9.202 -14.049 13.946 1.00 0.49 H new ATOM 0 HB2 GLU A 39 8.693 -11.605 13.881 1.00 0.66 H new ATOM 0 HB3 GLU A 39 7.673 -11.818 15.290 1.00 0.66 H new ATOM 0 HG2 GLU A 39 9.630 -11.040 16.244 1.00 0.88 H new ATOM 0 HG3 GLU A 39 9.817 -12.772 16.433 1.00 0.88 H new ATOM 629 N ILE A 40 6.580 -14.706 15.812 1.00 0.39 N ATOM 630 CA ILE A 40 6.144 -15.569 16.909 1.00 0.46 C ATOM 631 C ILE A 40 6.422 -17.030 16.579 1.00 0.43 C ATOM 632 O ILE A 40 6.937 -17.771 17.413 1.00 0.50 O ATOM 633 CB ILE A 40 4.669 -15.316 17.295 1.00 0.62 C ATOM 634 CG1 ILE A 40 4.597 -14.965 18.793 1.00 0.84 C ATOM 635 CG2 ILE A 40 3.671 -16.454 16.999 1.00 0.74 C ATOM 636 CD1 ILE A 40 5.095 -16.082 19.723 1.00 0.86 C ATOM 0 H ILE A 40 5.825 -14.259 15.292 1.00 0.39 H new ATOM 0 HA ILE A 40 6.728 -15.316 17.794 1.00 0.46 H new ATOM 0 HB ILE A 40 4.352 -14.497 16.649 1.00 0.62 H new ATOM 0 HG12 ILE A 40 5.187 -14.066 18.974 1.00 0.84 H new ATOM 0 HG13 ILE A 40 3.565 -14.726 19.050 1.00 0.84 H new ATOM 0 HG21 ILE A 40 2.672 -16.153 17.315 1.00 0.74 H new ATOM 0 HG22 ILE A 40 3.665 -16.664 15.929 1.00 0.74 H new ATOM 0 HG23 ILE A 40 3.969 -17.350 17.543 1.00 0.74 H new ATOM 0 HD11 ILE A 40 5.012 -15.756 20.760 1.00 0.86 H new ATOM 0 HD12 ILE A 40 4.490 -16.976 19.574 1.00 0.86 H new ATOM 0 HD13 ILE A 40 6.137 -16.307 19.496 1.00 0.86 H new ATOM 648 N ILE A 41 6.070 -17.465 15.368 1.00 0.47 N ATOM 649 CA ILE A 41 6.241 -18.854 14.954 1.00 0.59 C ATOM 650 C ILE A 41 7.681 -19.089 14.460 1.00 0.69 C ATOM 651 O ILE A 41 7.922 -19.823 13.507 1.00 1.01 O ATOM 652 CB ILE A 41 5.121 -19.212 13.949 1.00 0.74 C ATOM 653 CG1 ILE A 41 4.925 -20.726 13.783 1.00 1.82 C ATOM 654 CG2 ILE A 41 5.314 -18.573 12.570 1.00 1.46 C ATOM 655 CD1 ILE A 41 4.100 -21.322 14.927 1.00 2.25 C ATOM 0 H ILE A 41 5.660 -16.866 14.651 1.00 0.47 H new ATOM 0 HA ILE A 41 6.127 -19.545 15.790 1.00 0.59 H new ATOM 0 HB ILE A 41 4.220 -18.791 14.396 1.00 0.74 H new ATOM 0 HG12 ILE A 41 4.428 -20.926 12.834 1.00 1.82 H new ATOM 0 HG13 ILE A 41 5.898 -21.216 13.743 1.00 1.82 H new ATOM 0 HG21 ILE A 41 4.493 -18.866 11.915 1.00 1.46 H new ATOM 0 HG22 ILE A 41 5.328 -17.488 12.671 1.00 1.46 H new ATOM 0 HG23 ILE A 41 6.258 -18.910 12.142 1.00 1.46 H new ATOM 0 HD11 ILE A 41 3.984 -22.395 14.772 1.00 2.25 H new ATOM 0 HD12 ILE A 41 4.610 -21.145 15.874 1.00 2.25 H new ATOM 0 HD13 ILE A 41 3.117 -20.851 14.951 1.00 2.25 H new