USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 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= 0.00526 K(o=0.45,f=-0.48) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.448 K(o=0.45,f=-1.7!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -161:sc= -0.241 (180deg=-1.04) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.11) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00555) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -1.961 10.572 -12.470 1.00 0.39 N ATOM 187 CA HIS A 13 -0.955 10.993 -11.503 1.00 0.40 C ATOM 188 C HIS A 13 -1.311 10.505 -10.105 1.00 0.36 C ATOM 189 O HIS A 13 -0.474 9.917 -9.423 1.00 0.42 O ATOM 190 CB HIS A 13 -0.754 12.512 -11.537 1.00 0.51 C ATOM 191 CG HIS A 13 0.310 12.900 -12.528 1.00 1.13 C ATOM 192 ND1 HIS A 13 1.664 12.917 -12.276 1.00 1.73 N ATOM 193 CD2 HIS A 13 0.125 13.216 -13.848 1.00 3.10 C ATOM 194 CE1 HIS A 13 2.282 13.246 -13.424 1.00 2.49 C ATOM 195 NE2 HIS A 13 1.387 13.438 -14.406 1.00 3.63 N ATOM 0 HA HIS A 13 -0.005 10.536 -11.781 1.00 0.40 H new ATOM 0 HB2 HIS A 13 -1.693 13.000 -11.799 1.00 0.51 H new ATOM 0 HB3 HIS A 13 -0.476 12.867 -10.544 1.00 0.51 H new ATOM 0 HD2 HIS A 13 -0.822 13.282 -14.363 1.00 3.10 H new ATOM 0 HE1 HIS A 13 3.351 13.343 -13.540 1.00 2.49 H new ATOM 0 HE2 HIS A 13 1.589 13.696 -15.372 1.00 3.63 H new ATOM 203 N LEU A 14 -2.554 10.724 -9.678 1.00 0.34 N ATOM 204 CA LEU A 14 -3.007 10.406 -8.329 1.00 0.38 C ATOM 205 C LEU A 14 -3.083 8.898 -8.094 1.00 0.36 C ATOM 206 O LEU A 14 -3.347 8.467 -6.978 1.00 0.44 O ATOM 207 CB LEU A 14 -4.374 11.049 -8.051 1.00 0.53 C ATOM 208 CG LEU A 14 -4.385 12.575 -8.233 1.00 1.73 C ATOM 209 CD1 LEU A 14 -5.830 13.075 -8.202 1.00 2.75 C ATOM 210 CD2 LEU A 14 -3.588 13.283 -7.138 1.00 2.71 C ATOM 0 H LEU A 14 -3.281 11.131 -10.267 1.00 0.34 H new ATOM 0 HA LEU A 14 -2.271 10.816 -7.638 1.00 0.38 H new ATOM 0 HB2 LEU A 14 -5.116 10.607 -8.716 1.00 0.53 H new ATOM 0 HB3 LEU A 14 -4.677 10.811 -7.032 1.00 0.53 H new ATOM 0 HG LEU A 14 -3.919 12.802 -9.192 1.00 1.73 H new ATOM 0 HD11 LEU A 14 -5.843 14.157 -8.331 1.00 2.75 H new ATOM 0 HD12 LEU A 14 -6.394 12.607 -9.008 1.00 2.75 H new ATOM 0 HD13 LEU A 14 -6.284 12.818 -7.245 1.00 2.75 H new ATOM 0 HD21 LEU A 14 -3.621 14.360 -7.303 1.00 2.71 H new ATOM 0 HD22 LEU A 14 -4.022 13.052 -6.165 1.00 2.71 H new ATOM 0 HD23 LEU A 14 -2.553 12.943 -7.164 1.00 2.71 H new ATOM 235 N ARG A 16 -0.476 7.281 -7.973 1.00 0.36 N ATOM 236 CA ARG A 16 0.611 7.066 -7.040 1.00 0.42 C ATOM 237 C ARG A 16 0.102 7.190 -5.606 1.00 0.65 C ATOM 238 O ARG A 16 0.609 6.515 -4.724 1.00 1.42 O ATOM 239 CB ARG A 16 1.810 7.973 -7.343 1.00 0.66 C ATOM 240 CG ARG A 16 2.761 7.350 -8.379 1.00 0.75 C ATOM 241 CD ARG A 16 2.111 7.047 -9.736 1.00 0.91 C ATOM 242 NE ARG A 16 3.138 6.817 -10.768 1.00 1.44 N ATOM 243 CZ ARG A 16 2.932 6.333 -12.001 1.00 1.76 C ATOM 244 NH1 ARG A 16 1.713 5.952 -12.382 1.00 2.16 N ATOM 245 NH2 ARG A 16 3.953 6.233 -12.855 1.00 2.27 N ATOM 0 HA ARG A 16 0.985 6.049 -7.161 1.00 0.42 H new ATOM 0 HB2 ARG A 16 1.452 8.934 -7.712 1.00 0.66 H new ATOM 0 HB3 ARG A 16 2.357 8.169 -6.421 1.00 0.66 H new ATOM 0 HG2 ARG A 16 3.601 8.026 -8.535 1.00 0.75 H new ATOM 0 HG3 ARG A 16 3.168 6.425 -7.970 1.00 0.75 H new ATOM 0 HD2 ARG A 16 1.472 6.168 -9.650 1.00 0.91 H new ATOM 0 HD3 ARG A 16 1.471 7.879 -10.032 1.00 0.91 H new ATOM 0 HE ARG A 16 4.100 7.049 -10.520 1.00 1.44 H new ATOM 0 HH11 ARG A 16 0.929 6.028 -11.734 1.00 2.16 H new ATOM 0 HH12 ARG A 16 1.564 5.585 -13.322 1.00 2.16 H new ATOM 0 HH21 ARG A 16 4.888 6.525 -12.569 1.00 2.27 H new ATOM 0 HH22 ARG A 16 3.799 5.865 -13.794 1.00 2.27 H new ATOM 259 N GLU A 17 -0.962 7.938 -5.350 1.00 0.35 N ATOM 260 CA GLU A 17 -1.580 7.931 -4.061 1.00 0.45 C ATOM 261 C GLU A 17 -2.360 6.625 -3.952 1.00 0.45 C ATOM 262 O GLU A 17 -2.067 5.760 -3.132 1.00 0.49 O ATOM 263 CB GLU A 17 -2.485 9.151 -3.941 1.00 0.75 C ATOM 264 CG GLU A 17 -1.783 10.367 -3.330 1.00 0.56 C ATOM 265 CD GLU A 17 -0.878 11.041 -4.360 1.00 2.00 C ATOM 266 OE1 GLU A 17 -1.431 11.781 -5.203 1.00 2.98 O ATOM 267 OE2 GLU A 17 0.344 10.784 -4.311 1.00 3.42 O ATOM 0 H GLU A 17 -1.406 8.555 -6.030 1.00 0.35 H new ATOM 0 HA GLU A 17 -0.854 7.986 -3.250 1.00 0.45 H new ATOM 0 HB2 GLU A 17 -2.860 9.415 -4.930 1.00 0.75 H new ATOM 0 HB3 GLU A 17 -3.350 8.894 -3.330 1.00 0.75 H new ATOM 0 HG2 GLU A 17 -2.526 11.079 -2.970 1.00 0.56 H new ATOM 0 HG3 GLU A 17 -1.193 10.057 -2.467 1.00 0.56 H new ATOM 274 N VAL A 18 -3.365 6.429 -4.799 1.00 0.51 N ATOM 275 CA VAL A 18 -4.351 5.415 -4.452 1.00 0.63 C ATOM 276 C VAL A 18 -3.868 4.000 -4.780 1.00 0.62 C ATOM 277 O VAL A 18 -4.554 3.028 -4.478 1.00 0.75 O ATOM 278 CB VAL A 18 -5.710 5.756 -5.104 1.00 0.73 C ATOM 279 CG1 VAL A 18 -6.174 4.801 -6.214 1.00 0.80 C ATOM 280 CG2 VAL A 18 -6.800 5.780 -4.038 1.00 0.86 C ATOM 0 H VAL A 18 -3.515 6.925 -5.678 1.00 0.51 H new ATOM 0 HA VAL A 18 -4.491 5.424 -3.371 1.00 0.63 H new ATOM 0 HB VAL A 18 -5.548 6.727 -5.572 1.00 0.73 H new ATOM 0 HG11 VAL A 18 -7.137 5.133 -6.601 1.00 0.80 H new ATOM 0 HG12 VAL A 18 -5.441 4.797 -7.021 1.00 0.80 H new ATOM 0 HG13 VAL A 18 -6.274 3.794 -5.809 1.00 0.80 H new ATOM 0 HG21 VAL A 18 -7.757 6.021 -4.501 1.00 0.86 H new ATOM 0 HG22 VAL A 18 -6.864 4.802 -3.561 1.00 0.86 H new ATOM 0 HG23 VAL A 18 -6.560 6.534 -3.289 1.00 0.86 H new ATOM 290 N LEU A 19 -2.685 3.871 -5.379 1.00 0.51 N ATOM 291 CA LEU A 19 -2.091 2.616 -5.779 1.00 0.56 C ATOM 292 C LEU A 19 -0.712 2.447 -5.174 1.00 0.50 C ATOM 293 O LEU A 19 -0.444 1.381 -4.646 1.00 0.53 O ATOM 294 CB LEU A 19 -2.073 2.503 -7.303 1.00 0.62 C ATOM 295 CG LEU A 19 -1.952 1.046 -7.768 1.00 0.75 C ATOM 296 CD1 LEU A 19 -3.013 0.748 -8.828 1.00 0.74 C ATOM 297 CD2 LEU A 19 -0.566 0.787 -8.367 1.00 0.92 C ATOM 0 H LEU A 19 -2.099 4.675 -5.603 1.00 0.51 H new ATOM 0 HA LEU A 19 -2.702 1.799 -5.395 1.00 0.56 H new ATOM 0 HB2 LEU A 19 -2.985 2.939 -7.710 1.00 0.62 H new ATOM 0 HB3 LEU A 19 -1.239 3.081 -7.700 1.00 0.62 H new ATOM 0 HG LEU A 19 -2.098 0.398 -6.904 1.00 0.75 H new ATOM 0 HD11 LEU A 19 -2.921 -0.288 -9.154 1.00 0.74 H new ATOM 0 HD12 LEU A 19 -4.005 0.909 -8.405 1.00 0.74 H new ATOM 0 HD13 LEU A 19 -2.870 1.410 -9.682 1.00 0.74 H new ATOM 0 HD21 LEU A 19 -0.498 -0.251 -8.691 1.00 0.92 H new ATOM 0 HD22 LEU A 19 -0.410 1.445 -9.222 1.00 0.92 H new ATOM 0 HD23 LEU A 19 0.198 0.983 -7.615 1.00 0.92 H new ATOM 309 N GLU A 20 0.171 3.444 -5.220 1.00 0.44 N ATOM 310 CA GLU A 20 1.443 3.323 -4.523 1.00 0.39 C ATOM 311 C GLU A 20 1.212 3.478 -3.032 1.00 0.27 C ATOM 312 O GLU A 20 1.659 2.629 -2.280 1.00 0.26 O ATOM 313 CB GLU A 20 2.512 4.292 -5.046 1.00 0.46 C ATOM 314 CG GLU A 20 3.931 3.713 -4.967 1.00 0.58 C ATOM 315 CD GLU A 20 4.442 3.537 -3.533 1.00 2.37 C ATOM 316 OE1 GLU A 20 4.311 4.505 -2.754 1.00 3.39 O ATOM 317 OE2 GLU A 20 4.988 2.446 -3.257 1.00 3.70 O ATOM 0 H GLU A 20 0.032 4.322 -5.720 1.00 0.44 H new ATOM 0 HA GLU A 20 1.844 2.329 -4.722 1.00 0.39 H new ATOM 0 HB2 GLU A 20 2.287 4.550 -6.081 1.00 0.46 H new ATOM 0 HB3 GLU A 20 2.470 5.217 -4.471 1.00 0.46 H new ATOM 0 HG2 GLU A 20 3.949 2.747 -5.471 1.00 0.58 H new ATOM 0 HG3 GLU A 20 4.613 4.368 -5.509 1.00 0.58 H new ATOM 324 N MET A 21 0.466 4.492 -2.586 1.00 0.27 N ATOM 325 CA MET A 21 0.241 4.659 -1.157 1.00 0.29 C ATOM 326 C MET A 21 -0.566 3.478 -0.653 1.00 0.35 C ATOM 327 O MET A 21 -0.232 2.887 0.364 1.00 0.34 O ATOM 328 CB MET A 21 -0.516 5.942 -0.807 1.00 0.42 C ATOM 329 CG MET A 21 0.088 6.613 0.429 1.00 0.62 C ATOM 330 SD MET A 21 -1.003 7.759 1.323 1.00 2.51 S ATOM 331 CE MET A 21 -2.081 8.352 -0.008 1.00 2.84 C ATOM 0 H MET A 21 0.020 5.191 -3.180 1.00 0.27 H new ATOM 0 HA MET A 21 1.221 4.721 -0.685 1.00 0.29 H new ATOM 0 HB2 MET A 21 -0.483 6.630 -1.652 1.00 0.42 H new ATOM 0 HB3 MET A 21 -1.566 5.711 -0.624 1.00 0.42 H new ATOM 0 HG2 MET A 21 0.410 5.834 1.121 1.00 0.62 H new ATOM 0 HG3 MET A 21 0.982 7.157 0.123 1.00 0.62 H new ATOM 0 HE1 MET A 21 -2.560 9.282 0.299 1.00 2.84 H new ATOM 0 HE2 MET A 21 -1.488 8.529 -0.905 1.00 2.84 H new ATOM 0 HE3 MET A 21 -2.844 7.603 -0.219 1.00 2.84 H new ATOM 341 N ALA A 22 -1.651 3.149 -1.356 1.00 0.44 N ATOM 342 CA ALA A 22 -2.496 2.044 -0.921 1.00 0.51 C ATOM 343 C ALA A 22 -1.698 0.743 -0.874 1.00 0.46 C ATOM 344 O ALA A 22 -1.803 -0.018 0.087 1.00 0.46 O ATOM 345 CB ALA A 22 -3.708 1.891 -1.835 1.00 0.63 C ATOM 0 H ALA A 22 -1.957 3.620 -2.207 1.00 0.44 H new ATOM 0 HA ALA A 22 -2.853 2.269 0.084 1.00 0.51 H new ATOM 0 HB1 ALA A 22 -4.322 1.060 -1.489 1.00 0.63 H new ATOM 0 HB2 ALA A 22 -4.296 2.809 -1.817 1.00 0.63 H new ATOM 0 HB3 ALA A 22 -3.373 1.695 -2.854 1.00 0.63 H new ATOM 351 N ARG A 23 -0.904 0.462 -1.911 1.00 0.46 N ATOM 352 CA ARG A 23 -0.147 -0.781 -1.929 1.00 0.49 C ATOM 353 C ARG A 23 0.929 -0.768 -0.863 1.00 0.38 C ATOM 354 O ARG A 23 1.256 -1.819 -0.341 1.00 0.44 O ATOM 355 CB ARG A 23 0.492 -1.074 -3.284 1.00 0.62 C ATOM 356 CG ARG A 23 -0.566 -1.547 -4.287 1.00 1.53 C ATOM 357 CD ARG A 23 0.042 -1.669 -5.685 1.00 1.81 C ATOM 358 NE ARG A 23 1.068 -2.721 -5.737 1.00 1.73 N ATOM 359 CZ ARG A 23 1.716 -3.109 -6.841 1.00 2.62 C ATOM 360 NH1 ARG A 23 1.450 -2.522 -8.008 1.00 3.75 N ATOM 361 NH2 ARG A 23 2.624 -4.085 -6.779 1.00 3.29 N ATOM 0 H ARG A 23 -0.774 1.063 -2.725 1.00 0.46 H new ATOM 0 HA ARG A 23 -0.867 -1.574 -1.726 1.00 0.49 H new ATOM 0 HB2 ARG A 23 0.984 -0.178 -3.662 1.00 0.62 H new ATOM 0 HB3 ARG A 23 1.262 -1.837 -3.172 1.00 0.62 H new ATOM 0 HG2 ARG A 23 -0.969 -2.510 -3.973 1.00 1.53 H new ATOM 0 HG3 ARG A 23 -1.399 -0.844 -4.306 1.00 1.53 H new ATOM 0 HD2 ARG A 23 -0.744 -1.890 -6.407 1.00 1.81 H new ATOM 0 HD3 ARG A 23 0.482 -0.715 -5.976 1.00 1.81 H new ATOM 0 HE ARG A 23 1.304 -3.191 -4.863 1.00 1.73 H new ATOM 0 HH11 ARG A 23 0.753 -1.778 -8.058 1.00 3.75 H new ATOM 0 HH12 ARG A 23 1.943 -2.816 -8.851 1.00 3.75 H new ATOM 0 HH21 ARG A 23 2.826 -4.538 -5.888 1.00 3.29 H new ATOM 0 HH22 ARG A 23 3.116 -4.378 -7.623 1.00 3.29 H new ATOM 375 N ALA A 24 1.499 0.391 -0.558 1.00 0.26 N ATOM 376 CA ALA A 24 2.535 0.544 0.436 1.00 0.25 C ATOM 377 C ALA A 24 1.963 0.213 1.800 1.00 0.21 C ATOM 378 O ALA A 24 2.523 -0.623 2.485 1.00 0.22 O ATOM 379 CB ALA A 24 3.117 1.954 0.409 1.00 0.33 C ATOM 0 H ALA A 24 1.242 1.268 -1.011 1.00 0.26 H new ATOM 0 HA ALA A 24 3.352 -0.143 0.214 1.00 0.25 H new ATOM 0 HB1 ALA A 24 3.895 2.041 1.168 1.00 0.33 H new ATOM 0 HB2 ALA A 24 3.545 2.152 -0.574 1.00 0.33 H new ATOM 0 HB3 ALA A 24 2.328 2.677 0.614 1.00 0.33 H new ATOM 385 N GLU A 25 0.845 0.823 2.191 1.00 0.28 N ATOM 386 CA GLU A 25 0.170 0.549 3.454 1.00 0.44 C ATOM 387 C GLU A 25 -0.254 -0.917 3.514 1.00 0.48 C ATOM 388 O GLU A 25 -0.213 -1.562 4.547 1.00 0.61 O ATOM 389 CB GLU A 25 -1.034 1.482 3.617 1.00 0.59 C ATOM 390 CG GLU A 25 -1.796 1.270 4.936 1.00 0.95 C ATOM 391 CD GLU A 25 -0.945 1.593 6.169 1.00 2.10 C ATOM 392 OE1 GLU A 25 0.033 0.851 6.415 1.00 3.63 O ATOM 393 OE2 GLU A 25 -1.279 2.588 6.848 1.00 2.75 O ATOM 0 H GLU A 25 0.377 1.533 1.628 1.00 0.28 H new ATOM 0 HA GLU A 25 0.858 0.736 4.279 1.00 0.44 H new ATOM 0 HB2 GLU A 25 -0.693 2.516 3.565 1.00 0.59 H new ATOM 0 HB3 GLU A 25 -1.718 1.330 2.782 1.00 0.59 H new ATOM 0 HG2 GLU A 25 -2.688 1.897 4.941 1.00 0.95 H new ATOM 0 HG3 GLU A 25 -2.134 0.235 4.994 1.00 0.95 H new ATOM 400 N GLN A 26 -0.646 -1.498 2.393 1.00 0.46 N ATOM 401 CA GLN A 26 -0.950 -2.908 2.340 1.00 0.57 C ATOM 402 C GLN A 26 0.311 -3.721 2.588 1.00 0.45 C ATOM 403 O GLN A 26 0.281 -4.686 3.344 1.00 0.51 O ATOM 404 CB GLN A 26 -1.673 -3.245 1.030 1.00 0.71 C ATOM 405 CG GLN A 26 -1.871 -4.747 0.782 1.00 0.92 C ATOM 406 CD GLN A 26 -0.678 -5.370 0.056 1.00 2.62 C ATOM 407 OE1 GLN A 26 -0.392 -5.035 -1.089 1.00 3.87 O ATOM 408 NE2 GLN A 26 0.033 -6.289 0.692 1.00 3.63 N ATOM 0 H GLN A 26 -0.760 -1.008 1.506 1.00 0.46 H new ATOM 0 HA GLN A 26 -1.642 -3.179 3.137 1.00 0.57 H new ATOM 0 HB2 GLN A 26 -2.648 -2.758 1.032 1.00 0.71 H new ATOM 0 HB3 GLN A 26 -1.108 -2.823 0.199 1.00 0.71 H new ATOM 0 HG2 GLN A 26 -2.021 -5.255 1.735 1.00 0.92 H new ATOM 0 HG3 GLN A 26 -2.775 -4.901 0.193 1.00 0.92 H new ATOM 0 HE21 GLN A 26 -0.216 -6.558 1.644 1.00 3.63 H new ATOM 0 HE22 GLN A 26 0.830 -6.728 0.230 1.00 3.63 H new ATOM 417 N LEU A 27 1.435 -3.339 1.990 1.00 0.34 N ATOM 418 CA LEU A 27 2.675 -4.056 2.184 1.00 0.36 C ATOM 419 C LEU A 27 3.252 -3.738 3.555 1.00 0.28 C ATOM 420 O LEU A 27 4.058 -4.509 4.046 1.00 0.40 O ATOM 421 CB LEU A 27 3.660 -3.683 1.067 1.00 0.43 C ATOM 422 CG LEU A 27 3.685 -4.743 -0.051 1.00 0.53 C ATOM 423 CD1 LEU A 27 3.437 -4.129 -1.430 1.00 1.21 C ATOM 424 CD2 LEU A 27 5.037 -5.460 -0.062 1.00 0.85 C ATOM 0 H LEU A 27 1.505 -2.534 1.367 1.00 0.34 H new ATOM 0 HA LEU A 27 2.490 -5.129 2.139 1.00 0.36 H new ATOM 0 HB2 LEU A 27 3.383 -2.717 0.646 1.00 0.43 H new ATOM 0 HB3 LEU A 27 4.660 -3.573 1.486 1.00 0.43 H new ATOM 0 HG LEU A 27 2.882 -5.450 0.157 1.00 0.53 H new ATOM 0 HD11 LEU A 27 3.463 -4.913 -2.187 1.00 1.21 H new ATOM 0 HD12 LEU A 27 2.460 -3.645 -1.443 1.00 1.21 H new ATOM 0 HD13 LEU A 27 4.210 -3.391 -1.644 1.00 1.21 H new ATOM 0 HD21 LEU A 27 5.046 -6.208 -0.855 1.00 0.85 H new ATOM 0 HD22 LEU A 27 5.832 -4.735 -0.238 1.00 0.85 H new ATOM 0 HD23 LEU A 27 5.197 -5.949 0.899 1.00 0.85 H new ATOM 436 N ALA A 28 2.867 -2.629 4.179 1.00 0.20 N ATOM 437 CA ALA A 28 3.510 -2.114 5.376 1.00 0.29 C ATOM 438 C ALA A 28 2.794 -2.707 6.569 1.00 0.29 C ATOM 439 O ALA A 28 3.401 -3.394 7.385 1.00 0.29 O ATOM 440 CB ALA A 28 3.476 -0.584 5.414 1.00 0.36 C ATOM 0 H ALA A 28 2.086 -2.056 3.859 1.00 0.20 H new ATOM 0 HA ALA A 28 4.562 -2.398 5.387 1.00 0.29 H new ATOM 0 HB1 ALA A 28 3.965 -0.232 6.322 1.00 0.36 H new ATOM 0 HB2 ALA A 28 3.998 -0.187 4.543 1.00 0.36 H new ATOM 0 HB3 ALA A 28 2.441 -0.243 5.404 1.00 0.36 H new ATOM 446 N GLN A 29 1.478 -2.520 6.619 1.00 0.32 N ATOM 447 CA GLN A 29 0.630 -3.229 7.556 1.00 0.34 C ATOM 448 C GLN A 29 0.902 -4.725 7.462 1.00 0.26 C ATOM 449 O GLN A 29 0.989 -5.387 8.488 1.00 0.27 O ATOM 450 CB GLN A 29 -0.851 -2.919 7.309 1.00 0.46 C ATOM 451 CG GLN A 29 -1.737 -3.633 8.341 1.00 0.58 C ATOM 452 CD GLN A 29 -3.212 -3.279 8.178 1.00 1.62 C ATOM 453 OE1 GLN A 29 -3.691 -2.296 8.725 1.00 2.58 O ATOM 454 NE2 GLN A 29 -3.971 -4.088 7.448 1.00 2.68 N ATOM 0 H GLN A 29 0.976 -1.873 6.010 1.00 0.32 H new ATOM 0 HA GLN A 29 0.865 -2.892 8.566 1.00 0.34 H new ATOM 0 HB2 GLN A 29 -1.016 -1.843 7.364 1.00 0.46 H new ATOM 0 HB3 GLN A 29 -1.130 -3.234 6.303 1.00 0.46 H new ATOM 0 HG2 GLN A 29 -1.611 -4.711 8.242 1.00 0.58 H new ATOM 0 HG3 GLN A 29 -1.410 -3.365 9.346 1.00 0.58 H new ATOM 0 HE21 GLN A 29 -3.559 -4.905 6.997 1.00 2.68 H new ATOM 0 HE22 GLN A 29 -4.966 -3.893 7.338 1.00 2.68 H new ATOM 463 N GLN A 30 1.036 -5.284 6.260 1.00 0.23 N ATOM 464 CA GLN A 30 1.151 -6.725 6.124 1.00 0.26 C ATOM 465 C GLN A 30 2.590 -7.184 6.301 1.00 0.33 C ATOM 466 O GLN A 30 2.822 -8.348 6.571 1.00 0.63 O ATOM 467 CB GLN A 30 0.534 -7.173 4.800 1.00 0.40 C ATOM 468 CG GLN A 30 0.179 -8.664 4.767 1.00 0.55 C ATOM 469 CD GLN A 30 -0.613 -9.013 3.509 1.00 1.66 C ATOM 470 OE1 GLN A 30 -0.880 -8.164 2.666 1.00 2.81 O ATOM 471 NE2 GLN A 30 -1.011 -10.270 3.354 1.00 2.37 N ATOM 0 H GLN A 30 1.067 -4.766 5.382 1.00 0.23 H new ATOM 0 HA GLN A 30 0.588 -7.208 6.922 1.00 0.26 H new ATOM 0 HB2 GLN A 30 -0.366 -6.589 4.611 1.00 0.40 H new ATOM 0 HB3 GLN A 30 1.231 -6.955 3.991 1.00 0.40 H new ATOM 0 HG2 GLN A 30 1.092 -9.259 4.803 1.00 0.55 H new ATOM 0 HG3 GLN A 30 -0.404 -8.922 5.651 1.00 0.55 H new ATOM 0 HE21 GLN A 30 -0.783 -10.968 4.062 1.00 2.37 H new ATOM 0 HE22 GLN A 30 -1.545 -10.538 2.527 1.00 2.37 H new ATOM 480 N ALA A 31 3.557 -6.280 6.217 1.00 0.22 N ATOM 481 CA ALA A 31 4.953 -6.565 6.489 1.00 0.30 C ATOM 482 C ALA A 31 5.143 -6.687 7.986 1.00 0.28 C ATOM 483 O ALA A 31 5.686 -7.674 8.455 1.00 0.31 O ATOM 484 CB ALA A 31 5.864 -5.453 5.968 1.00 0.38 C ATOM 0 H ALA A 31 3.386 -5.310 5.952 1.00 0.22 H new ATOM 0 HA ALA A 31 5.218 -7.493 5.982 1.00 0.30 H new ATOM 0 HB1 ALA A 31 6.902 -5.700 6.189 1.00 0.38 H new ATOM 0 HB2 ALA A 31 5.736 -5.353 4.890 1.00 0.38 H new ATOM 0 HB3 ALA A 31 5.604 -4.512 6.453 1.00 0.38 H new ATOM 490 N HIS A 32 4.738 -5.670 8.739 1.00 0.29 N ATOM 491 CA HIS A 32 4.973 -5.582 10.160 1.00 0.35 C ATOM 492 C HIS A 32 4.007 -6.501 10.874 1.00 0.28 C ATOM 493 O HIS A 32 4.397 -7.143 11.836 1.00 0.32 O ATOM 494 CB HIS A 32 4.821 -4.138 10.657 1.00 0.47 C ATOM 495 CG HIS A 32 5.998 -3.686 11.485 1.00 0.60 C ATOM 496 ND1 HIS A 32 6.560 -2.429 11.474 1.00 0.83 N ATOM 497 CD2 HIS A 32 6.720 -4.456 12.361 1.00 1.10 C ATOM 498 CE1 HIS A 32 7.604 -2.448 12.322 1.00 0.81 C ATOM 499 NE2 HIS A 32 7.743 -3.660 12.881 1.00 0.98 N ATOM 0 H HIS A 32 4.227 -4.871 8.362 1.00 0.29 H new ATOM 0 HA HIS A 32 5.996 -5.891 10.374 1.00 0.35 H new ATOM 0 HB2 HIS A 32 4.706 -3.473 9.801 1.00 0.47 H new ATOM 0 HB3 HIS A 32 3.910 -4.055 11.250 1.00 0.47 H new ATOM 0 HD2 HIS A 32 6.531 -5.491 12.605 1.00 1.10 H new ATOM 0 HE1 HIS A 32 8.244 -1.602 12.525 1.00 0.81 H new ATOM 0 HE2 HIS A 32 8.456 -3.944 13.553 1.00 0.98 H new ATOM 507 N SER A 33 2.761 -6.584 10.409 1.00 0.27 N ATOM 508 CA SER A 33 1.825 -7.564 10.938 1.00 0.35 C ATOM 509 C SER A 33 2.352 -8.961 10.655 1.00 0.30 C ATOM 510 O SER A 33 2.576 -9.735 11.583 1.00 0.33 O ATOM 511 CB SER A 33 0.408 -7.352 10.394 1.00 0.46 C ATOM 512 OG SER A 33 -0.505 -8.184 11.075 1.00 0.65 O ATOM 0 H SER A 33 2.382 -5.988 9.673 1.00 0.27 H new ATOM 0 HA SER A 33 1.747 -7.436 12.018 1.00 0.35 H new ATOM 0 HB2 SER A 33 0.118 -6.308 10.512 1.00 0.46 H new ATOM 0 HB3 SER A 33 0.384 -7.571 9.326 1.00 0.46 H new ATOM 0 HG SER A 33 -1.407 -8.039 10.720 1.00 0.65 H new ATOM 518 N ASN A 34 2.616 -9.286 9.386 1.00 0.29 N ATOM 519 CA ASN A 34 3.050 -10.649 9.073 1.00 0.31 C ATOM 520 C ASN A 34 4.356 -10.978 9.778 1.00 0.27 C ATOM 521 O ASN A 34 4.546 -12.097 10.219 1.00 0.35 O ATOM 522 CB ASN A 34 3.220 -10.901 7.575 1.00 0.43 C ATOM 523 CG ASN A 34 3.553 -12.361 7.311 1.00 0.87 C ATOM 524 OD1 ASN A 34 2.691 -13.222 7.415 1.00 1.11 O ATOM 525 ND2 ASN A 34 4.796 -12.665 6.960 1.00 1.72 N ATOM 0 H ASN A 34 2.541 -8.654 8.589 1.00 0.29 H new ATOM 0 HA ASN A 34 2.252 -11.300 9.431 1.00 0.31 H new ATOM 0 HB2 ASN A 34 2.304 -10.631 7.049 1.00 0.43 H new ATOM 0 HB3 ASN A 34 4.013 -10.265 7.182 1.00 0.43 H new ATOM 0 HD21 ASN A 34 5.050 -13.635 6.770 1.00 1.72 H new ATOM 0 HD22 ASN A 34 5.498 -11.929 6.880 1.00 1.72 H new ATOM 532 N ARG A 35 5.261 -10.012 9.886 1.00 0.22 N ATOM 533 CA ARG A 35 6.543 -10.156 10.522 1.00 0.31 C ATOM 534 C ARG A 35 6.331 -10.389 11.980 1.00 0.31 C ATOM 535 O ARG A 35 7.044 -11.198 12.509 1.00 0.42 O ATOM 536 CB ARG A 35 7.453 -8.932 10.337 1.00 0.44 C ATOM 537 CG ARG A 35 8.710 -9.042 11.214 1.00 1.77 C ATOM 538 CD ARG A 35 9.615 -7.830 11.047 1.00 2.14 C ATOM 539 NE ARG A 35 10.702 -7.891 12.030 1.00 2.93 N ATOM 540 CZ ARG A 35 11.778 -7.103 12.029 1.00 3.35 C ATOM 541 NH1 ARG A 35 11.899 -6.138 11.113 1.00 3.30 N ATOM 542 NH2 ARG A 35 12.724 -7.295 12.945 1.00 4.43 N ATOM 0 H ARG A 35 5.105 -9.075 9.515 1.00 0.22 H new ATOM 0 HA ARG A 35 7.046 -11.000 10.049 1.00 0.31 H new ATOM 0 HB2 ARG A 35 7.743 -8.845 9.290 1.00 0.44 H new ATOM 0 HB3 ARG A 35 6.905 -8.025 10.593 1.00 0.44 H new ATOM 0 HG2 ARG A 35 8.418 -9.138 12.260 1.00 1.77 H new ATOM 0 HG3 ARG A 35 9.259 -9.946 10.952 1.00 1.77 H new ATOM 0 HD2 ARG A 35 10.025 -7.805 10.037 1.00 2.14 H new ATOM 0 HD3 ARG A 35 9.041 -6.913 11.181 1.00 2.14 H new ATOM 0 HE ARG A 35 10.629 -8.589 12.770 1.00 2.93 H new ATOM 0 HH11 ARG A 35 11.168 -6.004 10.414 1.00 3.30 H new ATOM 0 HH12 ARG A 35 12.722 -5.536 11.113 1.00 3.30 H new ATOM 0 HH21 ARG A 35 12.621 -8.038 13.637 1.00 4.43 H new ATOM 0 HH22 ARG A 35 13.552 -6.700 12.956 1.00 4.43 H new ATOM 556 N LYS A 36 5.466 -9.664 12.671 1.00 0.33 N ATOM 557 CA LYS A 36 5.403 -9.782 14.121 1.00 0.42 C ATOM 558 C LYS A 36 4.748 -11.097 14.509 1.00 0.32 C ATOM 559 O LYS A 36 5.152 -11.769 15.450 1.00 0.36 O ATOM 560 CB LYS A 36 4.706 -8.574 14.727 1.00 0.62 C ATOM 561 CG LYS A 36 5.238 -8.271 16.132 1.00 0.74 C ATOM 562 CD LYS A 36 4.799 -6.870 16.575 1.00 1.44 C ATOM 563 CE LYS A 36 5.522 -6.451 17.859 1.00 2.07 C ATOM 564 NZ LYS A 36 5.158 -7.305 19.010 1.00 2.86 N ATOM 0 H LYS A 36 4.809 -8.999 12.262 1.00 0.33 H new ATOM 0 HA LYS A 36 6.414 -9.794 14.529 1.00 0.42 H new ATOM 0 HB2 LYS A 36 4.854 -7.706 14.085 1.00 0.62 H new ATOM 0 HB3 LYS A 36 3.632 -8.756 14.774 1.00 0.62 H new ATOM 0 HG2 LYS A 36 4.868 -9.016 16.837 1.00 0.74 H new ATOM 0 HG3 LYS A 36 6.326 -8.338 16.139 1.00 0.74 H new ATOM 0 HD2 LYS A 36 5.010 -6.151 15.783 1.00 1.44 H new ATOM 0 HD3 LYS A 36 3.721 -6.857 16.739 1.00 1.44 H new ATOM 0 HE2 LYS A 36 6.599 -6.499 17.699 1.00 2.07 H new ATOM 0 HE3 LYS A 36 5.280 -5.413 18.088 1.00 2.07 H new ATOM 0 HZ1 LYS A 36 5.658 -6.974 19.860 1.00 2.86 H new ATOM 0 HZ2 LYS A 36 4.132 -7.253 19.170 1.00 2.86 H new ATOM 0 HZ3 LYS A 36 5.428 -8.289 18.811 1.00 2.86 H new ATOM 578 N LEU A 37 3.715 -11.453 13.753 1.00 0.30 N ATOM 579 CA LEU A 37 2.977 -12.694 13.937 1.00 0.34 C ATOM 580 C LEU A 37 3.888 -13.879 13.620 1.00 0.29 C ATOM 581 O LEU A 37 3.996 -14.827 14.390 1.00 0.38 O ATOM 582 CB LEU A 37 1.723 -12.684 13.048 1.00 0.46 C ATOM 583 CG LEU A 37 0.705 -11.599 13.448 1.00 1.89 C ATOM 584 CD1 LEU A 37 -0.388 -11.497 12.381 1.00 2.55 C ATOM 585 CD2 LEU A 37 0.052 -11.902 14.799 1.00 2.72 C ATOM 0 H LEU A 37 3.364 -10.880 12.986 1.00 0.30 H new ATOM 0 HA LEU A 37 2.651 -12.789 14.973 1.00 0.34 H new ATOM 0 HB2 LEU A 37 2.022 -12.529 12.011 1.00 0.46 H new ATOM 0 HB3 LEU A 37 1.242 -13.661 13.098 1.00 0.46 H new ATOM 0 HG LEU A 37 1.246 -10.657 13.532 1.00 1.89 H new ATOM 0 HD11 LEU A 37 -1.106 -10.729 12.668 1.00 2.55 H new ATOM 0 HD12 LEU A 37 0.062 -11.234 11.423 1.00 2.55 H new ATOM 0 HD13 LEU A 37 -0.899 -12.456 12.291 1.00 2.55 H new ATOM 0 HD21 LEU A 37 -0.659 -11.113 15.045 1.00 2.72 H new ATOM 0 HD22 LEU A 37 -0.470 -12.857 14.745 1.00 2.72 H new ATOM 0 HD23 LEU A 37 0.820 -11.952 15.571 1.00 2.72 H new ATOM 597 N MET A 38 4.570 -13.820 12.484 1.00 0.23 N ATOM 598 CA MET A 38 5.474 -14.868 12.032 1.00 0.35 C ATOM 599 C MET A 38 6.684 -14.946 12.951 1.00 0.41 C ATOM 600 O MET A 38 7.159 -16.028 13.278 1.00 0.52 O ATOM 601 CB MET A 38 5.886 -14.617 10.585 1.00 0.43 C ATOM 602 CG MET A 38 6.799 -15.714 10.034 1.00 0.66 C ATOM 603 SD MET A 38 8.564 -15.305 10.104 1.00 2.11 S ATOM 604 CE MET A 38 9.245 -16.861 9.484 1.00 2.39 C ATOM 0 H MET A 38 4.509 -13.030 11.841 1.00 0.23 H new ATOM 0 HA MET A 38 4.961 -15.829 12.071 1.00 0.35 H new ATOM 0 HB2 MET A 38 4.993 -14.547 9.964 1.00 0.43 H new ATOM 0 HB3 MET A 38 6.397 -13.657 10.518 1.00 0.43 H new ATOM 0 HG2 MET A 38 6.626 -16.632 10.595 1.00 0.66 H new ATOM 0 HG3 MET A 38 6.524 -15.916 8.999 1.00 0.66 H new ATOM 0 HE1 MET A 38 10.333 -16.797 9.456 1.00 2.39 H new ATOM 0 HE2 MET A 38 8.946 -17.677 10.142 1.00 2.39 H new ATOM 0 HE3 MET A 38 8.867 -17.049 8.479 1.00 2.39 H new ATOM 614 N GLU A 39 7.148 -13.784 13.401 1.00 0.38 N ATOM 615 CA GLU A 39 8.246 -13.665 14.364 1.00 0.49 C ATOM 616 C GLU A 39 7.867 -14.358 15.675 1.00 0.53 C ATOM 617 O GLU A 39 8.753 -14.764 16.423 1.00 0.72 O ATOM 618 CB GLU A 39 8.624 -12.178 14.514 1.00 0.58 C ATOM 619 CG GLU A 39 9.725 -11.717 15.470 1.00 0.93 C ATOM 620 CD GLU A 39 9.913 -10.192 15.303 1.00 2.03 C ATOM 621 OE1 GLU A 39 10.615 -9.760 14.349 1.00 3.11 O ATOM 622 OE2 GLU A 39 9.309 -9.450 16.111 1.00 2.72 O ATOM 0 H GLU A 39 6.769 -12.884 13.105 1.00 0.38 H new ATOM 0 HA GLU A 39 9.141 -14.178 14.011 1.00 0.49 H new ATOM 0 HB2 GLU A 39 8.899 -11.821 13.521 1.00 0.58 H new ATOM 0 HB3 GLU A 39 7.715 -11.650 14.802 1.00 0.58 H new ATOM 0 HG2 GLU A 39 9.457 -11.955 16.499 1.00 0.93 H new ATOM 0 HG3 GLU A 39 10.657 -12.239 15.254 1.00 0.93 H new ATOM 629 N ILE A 40 6.568 -14.556 15.944 1.00 0.43 N ATOM 630 CA ILE A 40 6.158 -15.376 17.080 1.00 0.46 C ATOM 631 C ILE A 40 6.350 -16.855 16.765 1.00 0.44 C ATOM 632 O ILE A 40 6.901 -17.598 17.574 1.00 0.52 O ATOM 633 CB ILE A 40 4.724 -15.043 17.549 1.00 0.50 C ATOM 634 CG1 ILE A 40 4.754 -14.696 19.050 1.00 0.68 C ATOM 635 CG2 ILE A 40 3.644 -16.118 17.309 1.00 0.50 C ATOM 636 CD1 ILE A 40 5.324 -15.810 19.944 1.00 0.68 C ATOM 0 H ILE A 40 5.800 -14.165 15.398 1.00 0.43 H new ATOM 0 HA ILE A 40 6.804 -15.137 17.925 1.00 0.46 H new ATOM 0 HB ILE A 40 4.422 -14.205 16.921 1.00 0.50 H new ATOM 0 HG12 ILE A 40 5.348 -13.793 19.191 1.00 0.68 H new ATOM 0 HG13 ILE A 40 3.741 -14.465 19.378 1.00 0.68 H new ATOM 0 HG21 ILE A 40 2.685 -15.760 17.683 1.00 0.50 H new ATOM 0 HG22 ILE A 40 3.564 -16.321 16.241 1.00 0.50 H new ATOM 0 HG23 ILE A 40 3.919 -17.033 17.833 1.00 0.50 H new ATOM 0 HD11 ILE A 40 5.309 -15.485 20.984 1.00 0.68 H new ATOM 0 HD12 ILE A 40 4.717 -16.709 19.836 1.00 0.68 H new ATOM 0 HD13 ILE A 40 6.350 -16.027 19.646 1.00 0.68 H new ATOM 648 N ILE A 41 5.878 -17.303 15.599 1.00 0.40 N ATOM 649 CA ILE A 41 5.984 -18.705 15.193 1.00 0.48 C ATOM 650 C ILE A 41 7.347 -18.925 14.516 1.00 0.55 C ATOM 651 O ILE A 41 7.460 -19.460 13.417 1.00 0.72 O ATOM 652 CB ILE A 41 4.724 -19.101 14.383 1.00 0.56 C ATOM 653 CG1 ILE A 41 4.356 -20.593 14.498 1.00 1.47 C ATOM 654 CG2 ILE A 41 4.725 -18.639 12.922 1.00 1.19 C ATOM 655 CD1 ILE A 41 5.419 -21.589 14.022 1.00 3.11 C ATOM 0 H ILE A 41 5.414 -16.707 14.914 1.00 0.40 H new ATOM 0 HA ILE A 41 5.983 -19.394 16.038 1.00 0.48 H new ATOM 0 HB ILE A 41 3.932 -18.535 14.873 1.00 0.56 H new ATOM 0 HG12 ILE A 41 4.125 -20.810 15.541 1.00 1.47 H new ATOM 0 HG13 ILE A 41 3.444 -20.766 13.927 1.00 1.47 H new ATOM 0 HG21 ILE A 41 3.804 -18.963 12.437 1.00 1.19 H new ATOM 0 HG22 ILE A 41 4.792 -17.552 12.884 1.00 1.19 H new ATOM 0 HG23 ILE A 41 5.580 -19.074 12.404 1.00 1.19 H new ATOM 0 HD11 ILE A 41 5.048 -22.606 14.151 1.00 3.11 H new ATOM 0 HD12 ILE A 41 5.637 -21.413 12.969 1.00 3.11 H new ATOM 0 HD13 ILE A 41 6.329 -21.457 14.607 1.00 3.11 H new