USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 510 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= 0.305 K(o=0.6,f=-0.54) USER MOD Set 1.2: A 47 SER OG : rot 180:sc= 0.296 USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0469) USER MOD Single : A 15 LYS NZ :NH3+ 150:sc= -0.212 (180deg=-0.942) USER MOD Single : A 19 LYS NZ :NH3+ -177:sc=-0.00567 (180deg=-0.0185) USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= -0.0805 (180deg=-0.373) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.072 K(o=-0.072,f=-1.4) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.659 K(o=0.66,f=-8.6!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0283 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 77:sc= 0.97 USER MOD Single : A 52 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.189) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.58 K(o=1.6,f=-7.7!) USER MOD Single : A 62 LYS NZ :NH3+ -147:sc= 0.979 (180deg=-1.09) USER MOD Single : A 63 MET CE :methyl -115:sc= -0.0415 (180deg=-2.19!) USER MOD Single : A 65 MET CE :methyl -162:sc= -0.0497 (180deg=-0.42) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.438 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.789 1.243 2.840 1.00 0.41 N ATOM 131 CA GLU A 9 -10.910 1.022 3.990 1.00 0.38 C ATOM 132 C GLU A 9 -9.602 0.388 3.539 1.00 0.34 C ATOM 133 O GLU A 9 -8.531 0.731 4.042 1.00 0.43 O ATOM 134 CB GLU A 9 -11.618 0.149 5.045 1.00 0.42 C ATOM 135 CG GLU A 9 -13.103 0.484 5.235 1.00 0.62 C ATOM 136 CD GLU A 9 -14.012 -0.170 4.208 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.535 -1.034 3.447 1.00 2.23 O ATOM 138 OE2 GLU A 9 -15.202 0.196 4.148 1.00 2.19 O ATOM 0 HA GLU A 9 -10.679 1.983 4.449 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -11.526 -0.898 4.757 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.105 0.263 6.000 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.412 0.172 6.232 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.232 1.565 5.185 1.00 0.62 H new ATOM 145 N LEU A 10 -9.693 -0.468 2.516 1.00 0.28 N ATOM 146 CA LEU A 10 -8.511 -1.061 1.891 1.00 0.29 C ATOM 147 C LEU A 10 -7.635 0.047 1.307 1.00 0.26 C ATOM 148 O LEU A 10 -6.414 -0.056 1.300 1.00 0.30 O ATOM 149 CB LEU A 10 -8.928 -2.079 0.809 1.00 0.35 C ATOM 150 CG LEU A 10 -7.903 -2.375 -0.303 1.00 0.35 C ATOM 151 CD1 LEU A 10 -6.669 -3.065 0.267 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.530 -3.229 -1.401 1.00 1.01 C ATOM 0 H LEU A 10 -10.577 -0.765 2.104 1.00 0.28 H new ATOM 0 HA LEU A 10 -7.933 -1.600 2.642 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.172 -3.019 1.304 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.843 -1.719 0.339 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.594 -1.425 -0.738 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -5.960 -3.264 -0.536 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.203 -2.420 1.011 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -6.961 -4.005 0.734 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.789 -3.426 -2.176 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -8.872 -4.173 -0.977 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.377 -2.698 -1.835 1.00 1.01 H new ATOM 164 N VAL A 11 -8.275 1.151 0.900 1.00 0.26 N ATOM 165 CA VAL A 11 -7.546 2.316 0.393 1.00 0.29 C ATOM 166 C VAL A 11 -6.797 3.026 1.526 1.00 0.29 C ATOM 167 O VAL A 11 -5.575 3.097 1.482 1.00 0.37 O ATOM 168 CB VAL A 11 -8.468 3.322 -0.344 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.682 4.556 -0.798 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.152 2.657 -1.535 1.00 0.49 C ATOM 0 H VAL A 11 -9.289 1.260 0.912 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.827 1.939 -0.334 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.237 3.647 0.357 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.352 5.245 -1.312 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.249 5.051 0.071 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.885 4.251 -1.476 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.794 3.381 -2.037 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.397 2.296 -2.233 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.755 1.818 -1.187 1.00 0.49 H new ATOM 180 N LYS A 12 -7.509 3.502 2.571 1.00 0.26 N ATOM 181 CA LYS A 12 -6.832 4.181 3.707 1.00 0.30 C ATOM 182 C LYS A 12 -5.708 3.311 4.287 1.00 0.27 C ATOM 183 O LYS A 12 -4.606 3.800 4.546 1.00 0.32 O ATOM 184 CB LYS A 12 -7.814 4.559 4.825 1.00 0.38 C ATOM 185 CG LYS A 12 -8.623 5.819 4.527 1.00 1.15 C ATOM 186 CD LYS A 12 -9.972 5.477 3.921 1.00 2.01 C ATOM 187 CE LYS A 12 -10.171 6.102 2.545 1.00 2.92 C ATOM 188 NZ LYS A 12 -10.184 7.587 2.600 1.00 3.46 N ATOM 0 H LYS A 12 -8.523 3.434 2.656 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.404 5.099 3.303 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.499 3.728 4.992 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.258 4.705 5.751 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -8.768 6.387 5.446 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.066 6.458 3.842 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -10.066 4.394 3.841 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.763 5.818 4.589 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -9.374 5.772 1.879 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -11.110 5.748 2.119 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -10.569 7.964 1.710 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -10.778 7.900 3.394 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -9.214 7.938 2.734 1.00 3.46 H new ATOM 202 N ALA A 13 -5.982 2.011 4.420 1.00 0.25 N ATOM 203 CA ALA A 13 -4.990 1.047 4.911 1.00 0.26 C ATOM 204 C ALA A 13 -3.781 0.963 3.971 1.00 0.22 C ATOM 205 O ALA A 13 -2.640 1.010 4.421 1.00 0.22 O ATOM 206 CB ALA A 13 -5.623 -0.333 5.092 1.00 0.30 C ATOM 0 H ALA A 13 -6.887 1.599 4.194 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.637 1.399 5.881 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.871 -1.033 5.457 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.438 -0.268 5.813 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.012 -0.683 4.136 1.00 0.30 H new ATOM 212 N PHE A 14 -4.044 0.879 2.661 1.00 0.21 N ATOM 213 CA PHE A 14 -2.984 0.800 1.643 1.00 0.19 C ATOM 214 C PHE A 14 -2.030 2.003 1.722 1.00 0.17 C ATOM 215 O PHE A 14 -0.816 1.833 1.877 1.00 0.21 O ATOM 216 CB PHE A 14 -3.594 0.695 0.233 1.00 0.19 C ATOM 217 CG PHE A 14 -2.617 0.216 -0.807 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.421 -1.141 -1.010 1.00 1.22 C ATOM 219 CD2 PHE A 14 -1.897 1.116 -1.572 1.00 1.16 C ATOM 220 CE1 PHE A 14 -1.529 -1.586 -1.959 1.00 1.21 C ATOM 221 CE2 PHE A 14 -0.999 0.672 -2.521 1.00 1.17 C ATOM 222 CZ PHE A 14 -0.816 -0.679 -2.710 1.00 0.16 C ATOM 0 H PHE A 14 -4.989 0.864 2.277 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.403 -0.100 1.845 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.444 0.014 0.263 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -3.978 1.671 -0.062 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -2.973 -1.856 -0.418 1.00 1.22 H new ATOM 0 HD2 PHE A 14 -2.039 2.176 -1.425 1.00 1.16 H new ATOM 0 HE1 PHE A 14 -1.389 -2.646 -2.114 1.00 1.21 H new ATOM 0 HE2 PHE A 14 -0.442 1.382 -3.114 1.00 1.17 H new ATOM 0 HZ PHE A 14 -0.111 -1.029 -3.450 1.00 0.16 H new ATOM 232 N LYS A 15 -2.592 3.220 1.662 1.00 0.17 N ATOM 233 CA LYS A 15 -1.801 4.456 1.737 1.00 0.17 C ATOM 234 C LYS A 15 -0.936 4.502 3.011 1.00 0.14 C ATOM 235 O LYS A 15 0.239 4.869 2.959 1.00 0.14 O ATOM 236 CB LYS A 15 -2.723 5.699 1.703 1.00 0.25 C ATOM 237 CG LYS A 15 -3.866 5.639 0.688 1.00 0.64 C ATOM 238 CD LYS A 15 -3.401 5.888 -0.746 1.00 0.58 C ATOM 239 CE LYS A 15 -4.299 6.874 -1.499 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.503 8.145 -0.753 1.00 0.93 N ATOM 0 H LYS A 15 -3.595 3.374 1.561 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.142 4.466 0.869 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.149 5.842 2.696 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.114 6.577 1.488 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.345 4.661 0.745 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.621 6.379 0.954 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.381 6.272 -0.731 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.377 4.941 -1.285 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -3.856 7.094 -2.471 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.266 6.408 -1.687 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.647 8.924 -1.427 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -5.339 8.058 -0.141 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.666 8.343 -0.169 1.00 0.93 H new ATOM 254 N ALA A 16 -1.535 4.109 4.142 1.00 0.15 N ATOM 255 CA ALA A 16 -0.858 4.103 5.446 1.00 0.16 C ATOM 256 C ALA A 16 0.343 3.151 5.470 1.00 0.15 C ATOM 257 O ALA A 16 1.442 3.553 5.844 1.00 0.18 O ATOM 258 CB ALA A 16 -1.848 3.743 6.556 1.00 0.20 C ATOM 0 H ALA A 16 -2.502 3.786 4.180 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.475 5.109 5.619 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.333 3.742 7.517 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.654 4.477 6.577 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.263 2.753 6.366 1.00 0.20 H new ATOM 264 N LEU A 17 0.132 1.893 5.054 1.00 0.15 N ATOM 265 CA LEU A 17 1.209 0.882 5.026 1.00 0.17 C ATOM 266 C LEU A 17 2.437 1.371 4.246 1.00 0.15 C ATOM 267 O LEU A 17 3.577 1.169 4.674 1.00 0.19 O ATOM 268 CB LEU A 17 0.708 -0.428 4.396 1.00 0.21 C ATOM 269 CG LEU A 17 -0.372 -1.183 5.180 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.773 -2.443 4.436 1.00 0.27 C ATOM 271 CD2 LEU A 17 0.083 -1.537 6.590 1.00 0.33 C ATOM 0 H LEU A 17 -0.772 1.548 4.732 1.00 0.15 H new ATOM 0 HA LEU A 17 1.502 0.708 6.061 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.318 -0.204 3.403 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.562 -1.092 4.261 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.232 -0.519 5.269 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.540 -2.971 5.002 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.165 -2.177 3.454 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.098 -3.088 4.316 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -0.715 -2.071 7.107 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.969 -2.170 6.538 1.00 0.33 H new ATOM 0 HD23 LEU A 17 0.321 -0.624 7.135 1.00 0.33 H new ATOM 283 N LEU A 18 2.190 2.011 3.101 1.00 0.12 N ATOM 284 CA LEU A 18 3.274 2.542 2.263 1.00 0.12 C ATOM 285 C LEU A 18 3.977 3.733 2.926 1.00 0.13 C ATOM 286 O LEU A 18 5.202 3.765 3.034 1.00 0.15 O ATOM 287 CB LEU A 18 2.728 2.981 0.901 1.00 0.12 C ATOM 288 CG LEU A 18 1.961 1.912 0.115 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.081 2.584 -0.927 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.917 0.919 -0.536 1.00 0.15 C ATOM 0 H LEU A 18 1.254 2.175 2.732 1.00 0.12 H new ATOM 0 HA LEU A 18 4.001 1.740 2.133 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.069 3.836 1.053 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.562 3.326 0.290 1.00 0.12 H new ATOM 0 HG LEU A 18 1.330 1.351 0.804 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.535 1.825 -1.487 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.373 3.249 -0.432 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.703 3.161 -1.611 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.346 0.172 -1.087 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.579 1.448 -1.222 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.510 0.427 0.234 1.00 0.15 H new ATOM 302 N LYS A 19 3.184 4.720 3.350 1.00 0.17 N ATOM 303 CA LYS A 19 3.699 5.965 3.937 1.00 0.21 C ATOM 304 C LYS A 19 4.529 5.748 5.216 1.00 0.24 C ATOM 305 O LYS A 19 5.398 6.564 5.533 1.00 0.32 O ATOM 306 CB LYS A 19 2.532 6.921 4.205 1.00 0.23 C ATOM 307 CG LYS A 19 1.951 7.519 2.926 1.00 0.25 C ATOM 308 CD LYS A 19 0.805 8.484 3.220 1.00 0.38 C ATOM 309 CE LYS A 19 1.248 9.940 3.136 1.00 0.80 C ATOM 310 NZ LYS A 19 2.345 10.256 4.091 1.00 1.39 N ATOM 0 H LYS A 19 2.166 4.681 3.297 1.00 0.17 H new ATOM 0 HA LYS A 19 4.385 6.401 3.211 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.747 6.387 4.740 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.871 7.727 4.856 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.736 8.043 2.381 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.594 6.717 2.280 1.00 0.25 H new ATOM 0 HD2 LYS A 19 -0.006 8.310 2.512 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.408 8.283 4.215 1.00 0.38 H new ATOM 0 HE2 LYS A 19 1.580 10.158 2.121 1.00 0.80 H new ATOM 0 HE3 LYS A 19 0.396 10.588 3.339 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 2.576 11.268 4.032 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 2.040 10.027 5.058 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 3.187 9.694 3.851 1.00 1.39 H new ATOM 324 N GLU A 20 4.286 4.639 5.925 1.00 0.26 N ATOM 325 CA GLU A 20 5.051 4.307 7.138 1.00 0.30 C ATOM 326 C GLU A 20 6.470 3.807 6.800 1.00 0.27 C ATOM 327 O GLU A 20 7.323 3.730 7.686 1.00 0.30 O ATOM 328 CB GLU A 20 4.306 3.248 7.976 1.00 0.39 C ATOM 329 CG GLU A 20 2.994 3.749 8.581 1.00 0.48 C ATOM 330 CD GLU A 20 3.191 4.709 9.737 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.858 4.332 10.721 1.00 1.76 O ATOM 332 OE2 GLU A 20 2.666 5.835 9.669 1.00 1.75 O ATOM 0 H GLU A 20 3.568 3.956 5.682 1.00 0.26 H new ATOM 0 HA GLU A 20 5.147 5.223 7.721 1.00 0.30 H new ATOM 0 HB2 GLU A 20 4.098 2.382 7.348 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.960 2.909 8.780 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.410 4.243 7.804 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.411 2.894 8.924 1.00 0.48 H new ATOM 339 N GLU A 21 6.707 3.455 5.521 1.00 0.24 N ATOM 340 CA GLU A 21 8.017 2.973 5.044 1.00 0.26 C ATOM 341 C GLU A 21 8.423 1.673 5.760 1.00 0.28 C ATOM 342 O GLU A 21 9.180 1.695 6.737 1.00 0.42 O ATOM 343 CB GLU A 21 9.094 4.064 5.208 1.00 0.28 C ATOM 344 CG GLU A 21 8.759 5.356 4.458 1.00 0.33 C ATOM 345 CD GLU A 21 9.594 6.536 4.907 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.689 6.744 4.348 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.149 7.268 5.810 1.00 1.19 O ATOM 0 H GLU A 21 5.996 3.497 4.791 1.00 0.24 H new ATOM 0 HA GLU A 21 7.929 2.748 3.981 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.218 4.288 6.268 1.00 0.28 H new ATOM 0 HB3 GLU A 21 10.049 3.680 4.850 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.908 5.198 3.390 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.704 5.589 4.601 1.00 0.33 H new ATOM 354 N LYS A 22 7.868 0.551 5.292 1.00 0.24 N ATOM 355 CA LYS A 22 8.116 -0.764 5.898 1.00 0.27 C ATOM 356 C LYS A 22 8.239 -1.869 4.842 1.00 0.33 C ATOM 357 O LYS A 22 9.164 -2.679 4.884 1.00 0.74 O ATOM 358 CB LYS A 22 6.972 -1.090 6.885 1.00 0.37 C ATOM 359 CG LYS A 22 6.808 -2.570 7.221 1.00 0.95 C ATOM 360 CD LYS A 22 5.874 -2.773 8.408 1.00 1.24 C ATOM 361 CE LYS A 22 5.856 -4.225 8.866 1.00 1.69 C ATOM 362 NZ LYS A 22 7.189 -4.674 9.346 1.00 2.44 N ATOM 0 H LYS A 22 7.239 0.526 4.489 1.00 0.24 H new ATOM 0 HA LYS A 22 9.067 -0.722 6.429 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.144 -0.540 7.810 1.00 0.37 H new ATOM 0 HB3 LYS A 22 6.035 -0.723 6.465 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.416 -3.100 6.353 1.00 0.95 H new ATOM 0 HG3 LYS A 22 7.783 -3.003 7.445 1.00 0.95 H new ATOM 0 HD2 LYS A 22 6.190 -2.135 9.233 1.00 1.24 H new ATOM 0 HD3 LYS A 22 4.865 -2.465 8.134 1.00 1.24 H new ATOM 0 HE2 LYS A 22 5.124 -4.344 9.665 1.00 1.69 H new ATOM 0 HE3 LYS A 22 5.534 -4.861 8.041 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 7.080 -5.535 9.920 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 7.801 -4.877 8.530 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 7.620 -3.925 9.925 1.00 2.44 H new ATOM 376 N PHE A 23 7.265 -1.926 3.934 1.00 0.25 N ATOM 377 CA PHE A 23 7.190 -2.987 2.921 1.00 0.25 C ATOM 378 C PHE A 23 8.067 -2.704 1.704 1.00 0.23 C ATOM 379 O PHE A 23 8.079 -1.594 1.187 1.00 0.30 O ATOM 380 CB PHE A 23 5.738 -3.148 2.476 1.00 0.36 C ATOM 381 CG PHE A 23 4.816 -3.405 3.641 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.694 -4.679 4.168 1.00 1.25 C ATOM 383 CD2 PHE A 23 4.166 -2.358 4.275 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.886 -4.917 5.268 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.363 -2.589 5.372 1.00 1.21 C ATOM 386 CZ PHE A 23 3.220 -3.869 5.868 1.00 0.35 C ATOM 0 H PHE A 23 6.509 -1.244 3.877 1.00 0.25 H new ATOM 0 HA PHE A 23 7.562 -3.904 3.377 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.417 -2.248 1.952 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.665 -3.973 1.767 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.235 -5.497 3.716 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.290 -1.351 3.906 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.778 -5.920 5.654 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.845 -1.767 5.844 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.588 -4.050 6.725 1.00 0.35 H new ATOM 396 N SER A 24 8.752 -3.742 1.227 1.00 0.22 N ATOM 397 CA SER A 24 9.626 -3.653 0.048 1.00 0.27 C ATOM 398 C SER A 24 9.065 -4.458 -1.130 1.00 0.26 C ATOM 399 O SER A 24 9.444 -4.229 -2.280 1.00 0.44 O ATOM 400 CB SER A 24 11.044 -4.145 0.400 1.00 0.37 C ATOM 401 OG SER A 24 11.013 -5.362 1.142 1.00 1.04 O ATOM 0 H SER A 24 8.720 -4.672 1.645 1.00 0.22 H new ATOM 0 HA SER A 24 9.673 -2.607 -0.255 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.616 -4.292 -0.516 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.561 -3.380 0.979 1.00 0.37 H new ATOM 0 HG SER A 24 11.929 -5.644 1.346 1.00 1.04 H new ATOM 407 N SER A 25 8.162 -5.394 -0.834 1.00 0.21 N ATOM 408 CA SER A 25 7.551 -6.254 -1.850 1.00 0.22 C ATOM 409 C SER A 25 6.024 -6.224 -1.737 1.00 0.20 C ATOM 410 O SER A 25 5.473 -6.021 -0.653 1.00 0.24 O ATOM 411 CB SER A 25 8.075 -7.697 -1.711 1.00 0.31 C ATOM 412 OG SER A 25 8.294 -8.053 -0.350 1.00 0.43 O ATOM 0 H SER A 25 7.834 -5.577 0.114 1.00 0.21 H new ATOM 0 HA SER A 25 7.826 -5.876 -2.835 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.359 -8.388 -2.156 1.00 0.31 H new ATOM 0 HB3 SER A 25 9.006 -7.800 -2.268 1.00 0.31 H new ATOM 0 HG SER A 25 8.624 -8.975 -0.302 1.00 0.43 H new ATOM 418 N GLN A 26 5.353 -6.450 -2.871 1.00 0.22 N ATOM 419 CA GLN A 26 3.883 -6.488 -2.941 1.00 0.23 C ATOM 420 C GLN A 26 3.308 -7.554 -1.995 1.00 0.27 C ATOM 421 O GLN A 26 2.530 -7.248 -1.098 1.00 0.44 O ATOM 422 CB GLN A 26 3.439 -6.786 -4.381 1.00 0.33 C ATOM 423 CG GLN A 26 4.287 -6.118 -5.460 1.00 0.48 C ATOM 424 CD GLN A 26 3.679 -6.253 -6.848 1.00 0.76 C ATOM 425 OE1 GLN A 26 3.014 -7.245 -7.148 1.00 1.53 O ATOM 426 NE2 GLN A 26 3.892 -5.258 -7.697 1.00 0.81 N ATOM 0 H GLN A 26 5.811 -6.612 -3.768 1.00 0.22 H new ATOM 0 HA GLN A 26 3.504 -5.514 -2.631 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.460 -7.865 -4.537 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.404 -6.466 -4.501 1.00 0.33 H new ATOM 0 HG2 GLN A 26 4.406 -5.061 -5.221 1.00 0.48 H new ATOM 0 HG3 GLN A 26 5.284 -6.560 -5.459 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.449 -4.453 -7.410 1.00 0.81 H new ATOM 0 HE22 GLN A 26 3.499 -5.297 -8.637 1.00 0.81 H new ATOM 435 N GLY A 27 3.757 -8.796 -2.188 1.00 0.23 N ATOM 436 CA GLY A 27 3.298 -9.948 -1.391 1.00 0.25 C ATOM 437 C GLY A 27 3.209 -9.719 0.123 1.00 0.23 C ATOM 438 O GLY A 27 2.334 -10.286 0.783 1.00 0.30 O ATOM 0 H GLY A 27 4.448 -9.037 -2.899 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.314 -10.247 -1.753 1.00 0.25 H new ATOM 0 HA3 GLY A 27 3.973 -10.784 -1.574 1.00 0.25 H new ATOM 442 N GLU A 28 4.104 -8.894 0.686 1.00 0.22 N ATOM 443 CA GLU A 28 4.086 -8.610 2.128 1.00 0.25 C ATOM 444 C GLU A 28 2.956 -7.639 2.509 1.00 0.20 C ATOM 445 O GLU A 28 2.304 -7.832 3.534 1.00 0.24 O ATOM 446 CB GLU A 28 5.446 -8.081 2.598 1.00 0.34 C ATOM 447 CG GLU A 28 6.486 -9.185 2.759 1.00 0.96 C ATOM 448 CD GLU A 28 7.768 -8.709 3.409 1.00 1.05 C ATOM 449 OE1 GLU A 28 7.695 -7.845 4.304 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.847 -9.193 3.022 1.00 1.62 O ATOM 0 H GLU A 28 4.843 -8.416 0.170 1.00 0.22 H new ATOM 0 HA GLU A 28 3.888 -9.551 2.641 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.812 -7.345 1.882 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.321 -7.565 3.550 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.061 -9.991 3.357 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.717 -9.603 1.779 1.00 0.96 H new ATOM 457 N ILE A 29 2.704 -6.609 1.683 1.00 0.17 N ATOM 458 CA ILE A 29 1.584 -5.682 1.933 1.00 0.15 C ATOM 459 C ILE A 29 0.244 -6.388 1.641 1.00 0.14 C ATOM 460 O ILE A 29 -0.770 -6.098 2.281 1.00 0.16 O ATOM 461 CB ILE A 29 1.720 -4.318 1.168 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.363 -3.671 0.855 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.539 -4.440 -0.114 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.495 -2.261 0.308 1.00 0.16 C ATOM 0 H ILE A 29 3.251 -6.398 0.848 1.00 0.17 H new ATOM 0 HA ILE A 29 1.613 -5.411 2.988 1.00 0.15 H new ATOM 0 HB ILE A 29 2.257 -3.665 1.857 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.170 -4.288 0.132 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.241 -3.649 1.762 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.600 -3.467 -0.601 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.543 -4.788 0.128 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.060 -5.152 -0.786 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.496 -1.855 0.105 1.00 0.16 H new ATOM 0 HD12 ILE A 29 1.002 -1.633 1.040 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.074 -2.282 -0.615 1.00 0.16 H new ATOM 476 N VAL A 30 0.282 -7.405 0.759 1.00 0.14 N ATOM 477 CA VAL A 30 -0.882 -8.261 0.484 1.00 0.16 C ATOM 478 C VAL A 30 -1.284 -9.005 1.769 1.00 0.17 C ATOM 479 O VAL A 30 -2.434 -8.945 2.210 1.00 0.24 O ATOM 480 CB VAL A 30 -0.581 -9.311 -0.633 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.790 -10.194 -0.908 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.129 -8.654 -1.930 1.00 0.23 C ATOM 0 H VAL A 30 1.114 -7.653 0.223 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.692 -7.618 0.140 1.00 0.16 H new ATOM 0 HB VAL A 30 0.234 -9.930 -0.258 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.545 -10.913 -1.690 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -2.065 -10.727 0.002 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.626 -9.575 -1.233 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.069 -9.422 -2.677 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -0.912 -7.988 -2.293 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.780 -8.081 -1.750 1.00 0.23 H new ATOM 492 N ALA A 31 -0.291 -9.655 2.391 1.00 0.17 N ATOM 493 CA ALA A 31 -0.486 -10.394 3.642 1.00 0.21 C ATOM 494 C ALA A 31 -0.848 -9.460 4.808 1.00 0.21 C ATOM 495 O ALA A 31 -1.673 -9.807 5.650 1.00 0.26 O ATOM 496 CB ALA A 31 0.767 -11.197 3.978 1.00 0.25 C ATOM 0 H ALA A 31 0.667 -9.682 2.041 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.324 -11.076 3.496 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.611 -11.742 4.909 1.00 0.25 H new ATOM 0 HB2 ALA A 31 0.973 -11.904 3.174 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.614 -10.520 4.091 1.00 0.25 H new ATOM 502 N ALA A 32 -0.246 -8.266 4.829 1.00 0.18 N ATOM 503 CA ALA A 32 -0.512 -7.271 5.877 1.00 0.20 C ATOM 504 C ALA A 32 -1.997 -6.878 5.927 1.00 0.18 C ATOM 505 O ALA A 32 -2.591 -6.803 7.007 1.00 0.24 O ATOM 506 CB ALA A 32 0.357 -6.035 5.661 1.00 0.21 C ATOM 0 H ALA A 32 0.432 -7.963 4.130 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.260 -7.724 6.836 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.151 -5.304 6.443 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.409 -6.319 5.697 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.132 -5.598 4.688 1.00 0.21 H new ATOM 512 N LEU A 33 -2.596 -6.638 4.754 1.00 0.15 N ATOM 513 CA LEU A 33 -4.018 -6.279 4.664 1.00 0.15 C ATOM 514 C LEU A 33 -4.916 -7.495 4.955 1.00 0.17 C ATOM 515 O LEU A 33 -5.980 -7.361 5.562 1.00 0.21 O ATOM 516 CB LEU A 33 -4.342 -5.666 3.288 1.00 0.21 C ATOM 517 CG LEU A 33 -3.543 -4.397 2.950 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.411 -4.213 1.446 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.192 -3.172 3.586 1.00 0.37 C ATOM 0 H LEU A 33 -2.119 -6.686 3.854 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.224 -5.526 5.425 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.154 -6.414 2.518 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.406 -5.431 3.251 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.540 -4.512 3.361 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.841 -3.307 1.239 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.895 -5.072 1.018 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.403 -4.127 1.002 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.613 -2.283 3.336 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.208 -3.061 3.208 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.219 -3.295 4.669 1.00 0.37 H new ATOM 531 N GLN A 34 -4.453 -8.699 4.594 1.00 0.20 N ATOM 532 CA GLN A 34 -5.198 -9.929 4.900 1.00 0.26 C ATOM 533 C GLN A 34 -5.372 -10.091 6.420 1.00 0.29 C ATOM 534 O GLN A 34 -6.458 -10.425 6.894 1.00 0.38 O ATOM 535 CB GLN A 34 -4.490 -11.161 4.312 1.00 0.29 C ATOM 536 CG GLN A 34 -4.649 -11.305 2.800 1.00 0.33 C ATOM 537 CD GLN A 34 -3.706 -12.334 2.198 1.00 0.58 C ATOM 538 OE1 GLN A 34 -2.911 -12.956 2.904 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.791 -12.523 0.891 1.00 0.58 N ATOM 0 H GLN A 34 -3.576 -8.848 4.095 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.184 -9.848 4.441 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.428 -11.106 4.552 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.880 -12.057 4.795 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.677 -11.587 2.574 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.472 -10.338 2.328 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.463 -11.988 0.341 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.185 -13.204 0.434 1.00 0.58 H new ATOM 548 N GLU A 35 -4.314 -9.771 7.176 1.00 0.28 N ATOM 549 CA GLU A 35 -4.348 -9.817 8.642 1.00 0.34 C ATOM 550 C GLU A 35 -5.169 -8.655 9.226 1.00 0.34 C ATOM 551 O GLU A 35 -5.775 -8.792 10.289 1.00 0.45 O ATOM 552 CB GLU A 35 -2.926 -9.773 9.211 1.00 0.37 C ATOM 553 CG GLU A 35 -2.083 -10.994 8.854 1.00 0.65 C ATOM 554 CD GLU A 35 -0.908 -11.190 9.787 1.00 1.20 C ATOM 555 OE1 GLU A 35 -0.486 -10.212 10.429 1.00 1.94 O ATOM 556 OE2 GLU A 35 -0.404 -12.326 9.875 1.00 1.78 O ATOM 0 H GLU A 35 -3.417 -9.475 6.791 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.827 -10.754 8.927 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.425 -8.877 8.844 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.981 -9.686 10.296 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.712 -11.884 8.878 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.716 -10.890 7.833 1.00 0.65 H new ATOM 563 N GLN A 36 -5.163 -7.507 8.535 1.00 0.26 N ATOM 564 CA GLN A 36 -5.919 -6.325 8.966 1.00 0.28 C ATOM 565 C GLN A 36 -7.427 -6.608 8.967 1.00 0.30 C ATOM 566 O GLN A 36 -8.092 -6.460 9.993 1.00 0.39 O ATOM 567 CB GLN A 36 -5.604 -5.127 8.057 1.00 0.26 C ATOM 568 CG GLN A 36 -4.239 -4.494 8.327 1.00 0.31 C ATOM 569 CD GLN A 36 -4.318 -3.263 9.217 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.955 -3.287 10.269 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.692 -2.178 8.787 1.00 0.65 N ATOM 0 H GLN A 36 -4.639 -7.373 7.670 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.616 -6.083 9.985 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.645 -5.450 7.017 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.378 -4.370 8.187 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.589 -5.233 8.796 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.778 -4.220 7.378 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.175 -2.202 7.908 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.727 -1.318 9.335 1.00 0.65 H new ATOM 580 N GLY A 37 -7.952 -7.036 7.818 1.00 0.28 N ATOM 581 CA GLY A 37 -9.370 -7.356 7.715 1.00 0.33 C ATOM 582 C GLY A 37 -9.901 -7.274 6.297 1.00 0.34 C ATOM 583 O GLY A 37 -11.045 -6.858 6.089 1.00 0.46 O ATOM 0 H GLY A 37 -7.421 -7.167 6.957 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.538 -8.362 8.101 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.937 -6.673 8.348 1.00 0.33 H new ATOM 587 N PHE A 38 -9.086 -7.677 5.314 1.00 0.30 N ATOM 588 CA PHE A 38 -9.482 -7.592 3.898 1.00 0.34 C ATOM 589 C PHE A 38 -9.451 -8.960 3.211 1.00 0.45 C ATOM 590 O PHE A 38 -8.409 -9.616 3.147 1.00 0.83 O ATOM 591 CB PHE A 38 -8.577 -6.591 3.175 1.00 0.31 C ATOM 592 CG PHE A 38 -8.648 -5.224 3.792 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.703 -4.383 3.505 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.714 -4.822 4.732 1.00 1.24 C ATOM 595 CE1 PHE A 38 -9.794 -3.145 4.099 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.797 -3.585 5.328 1.00 1.26 C ATOM 597 CZ PHE A 38 -8.837 -2.747 5.014 1.00 0.29 C ATOM 0 H PHE A 38 -8.155 -8.063 5.469 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.514 -7.244 3.851 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.547 -6.948 3.201 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -8.867 -6.531 2.126 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.465 -4.699 2.808 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -6.909 -5.489 5.001 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.612 -2.485 3.851 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -7.047 -3.275 6.040 1.00 1.26 H new ATOM 0 HZ PHE A 38 -8.908 -1.776 5.482 1.00 0.29 H new ATOM 607 N ASP A 39 -10.614 -9.371 2.687 1.00 0.46 N ATOM 608 CA ASP A 39 -10.775 -10.673 2.015 1.00 0.58 C ATOM 609 C ASP A 39 -10.619 -10.579 0.496 1.00 0.69 C ATOM 610 O ASP A 39 -10.374 -11.578 -0.177 1.00 1.55 O ATOM 611 CB ASP A 39 -12.151 -11.286 2.359 1.00 0.72 C ATOM 612 CG ASP A 39 -13.325 -10.389 1.985 1.00 1.53 C ATOM 613 OD1 ASP A 39 -13.515 -9.351 2.652 1.00 2.21 O ATOM 614 OD2 ASP A 39 -14.039 -10.707 1.013 1.00 2.24 O ATOM 0 H ASP A 39 -11.468 -8.814 2.715 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.977 -11.317 2.384 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -12.254 -12.241 1.843 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -12.190 -11.496 3.428 1.00 0.72 H new ATOM 619 N ASN A 40 -10.809 -9.382 -0.024 1.00 0.95 N ATOM 620 CA ASN A 40 -10.700 -9.110 -1.463 1.00 1.07 C ATOM 621 C ASN A 40 -9.333 -8.505 -1.786 1.00 0.91 C ATOM 622 O ASN A 40 -9.228 -7.376 -2.269 1.00 1.18 O ATOM 623 CB ASN A 40 -11.848 -8.186 -1.938 1.00 1.35 C ATOM 624 CG ASN A 40 -12.945 -8.953 -2.658 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.762 -9.396 -3.791 1.00 2.30 O ATOM 626 ND2 ASN A 40 -14.071 -9.157 -1.990 1.00 2.30 N ATOM 0 H ASN A 40 -11.045 -8.561 0.533 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.791 -10.053 -2.002 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.274 -7.668 -1.079 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.445 -7.422 -2.603 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -14.825 -9.698 -2.414 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -14.184 -8.773 -1.052 1.00 2.30 H new ATOM 633 N ILE A 41 -8.286 -9.270 -1.495 1.00 0.58 N ATOM 634 CA ILE A 41 -6.910 -8.830 -1.708 1.00 0.44 C ATOM 635 C ILE A 41 -6.059 -9.964 -2.292 1.00 0.39 C ATOM 636 O ILE A 41 -6.259 -11.140 -1.981 1.00 0.62 O ATOM 637 CB ILE A 41 -6.294 -8.291 -0.379 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.466 -6.770 -0.300 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.819 -8.645 -0.218 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.437 -6.007 -1.105 1.00 1.68 C ATOM 0 H ILE A 41 -8.366 -10.210 -1.106 1.00 0.58 H new ATOM 0 HA ILE A 41 -6.919 -8.014 -2.431 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.833 -8.777 0.434 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.462 -6.505 -0.654 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.405 -6.458 0.743 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.449 -8.242 0.725 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.703 -9.729 -0.220 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.250 -8.217 -1.043 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -5.617 -4.937 -1.005 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.439 -6.243 -0.736 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.513 -6.291 -2.155 1.00 1.68 H new ATOM 652 N ASN A 42 -5.112 -9.577 -3.139 1.00 0.33 N ATOM 653 CA ASN A 42 -4.183 -10.508 -3.791 1.00 0.31 C ATOM 654 C ASN A 42 -3.014 -9.722 -4.405 1.00 0.24 C ATOM 655 O ASN A 42 -2.995 -8.487 -4.348 1.00 0.25 O ATOM 656 CB ASN A 42 -4.907 -11.359 -4.865 1.00 0.40 C ATOM 657 CG ASN A 42 -5.613 -10.528 -5.935 1.00 0.48 C ATOM 658 OD1 ASN A 42 -4.968 -9.815 -6.699 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.937 -10.605 -5.993 1.00 0.91 N ATOM 0 H ASN A 42 -4.962 -8.602 -3.398 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.791 -11.197 -3.042 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.181 -12.014 -5.347 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.639 -12.001 -4.374 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.450 -10.062 -6.688 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.442 -11.208 -5.343 1.00 0.91 H new ATOM 666 N GLN A 43 -2.062 -10.431 -5.019 1.00 0.24 N ATOM 667 CA GLN A 43 -0.885 -9.792 -5.633 1.00 0.26 C ATOM 668 C GLN A 43 -1.278 -8.778 -6.721 1.00 0.22 C ATOM 669 O GLN A 43 -0.694 -7.695 -6.806 1.00 0.24 O ATOM 670 CB GLN A 43 0.064 -10.851 -6.216 1.00 0.37 C ATOM 671 CG GLN A 43 1.533 -10.437 -6.174 1.00 0.56 C ATOM 672 CD GLN A 43 2.418 -11.309 -7.049 1.00 0.88 C ATOM 673 OE1 GLN A 43 2.570 -11.054 -8.244 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.986 -12.355 -6.466 1.00 1.43 N ATOM 0 H GLN A 43 -2.080 -11.447 -5.106 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.370 -9.245 -4.843 1.00 0.26 H new ATOM 0 HB2 GLN A 43 -0.059 -11.782 -5.663 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.220 -11.053 -7.249 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.622 -9.399 -6.496 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.889 -10.484 -5.145 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.834 -12.530 -5.473 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.575 -12.985 -7.011 1.00 1.43 H new ATOM 683 N SER A 44 -2.287 -9.122 -7.526 1.00 0.25 N ATOM 684 CA SER A 44 -2.782 -8.245 -8.587 1.00 0.29 C ATOM 685 C SER A 44 -3.403 -6.959 -8.007 1.00 0.28 C ATOM 686 O SER A 44 -3.123 -5.862 -8.483 1.00 0.34 O ATOM 687 CB SER A 44 -3.810 -8.994 -9.454 1.00 0.36 C ATOM 688 OG SER A 44 -3.532 -10.388 -9.523 1.00 0.83 O ATOM 0 H SER A 44 -2.781 -10.012 -7.460 1.00 0.25 H new ATOM 0 HA SER A 44 -1.936 -7.954 -9.209 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.809 -8.843 -9.044 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.811 -8.574 -10.460 1.00 0.36 H new ATOM 0 HG SER A 44 -4.207 -10.829 -10.080 1.00 0.83 H new ATOM 694 N LYS A 45 -4.191 -7.107 -6.932 1.00 0.27 N ATOM 695 CA LYS A 45 -4.819 -5.966 -6.238 1.00 0.30 C ATOM 696 C LYS A 45 -3.760 -4.987 -5.700 1.00 0.22 C ATOM 697 O LYS A 45 -3.916 -3.770 -5.780 1.00 0.26 O ATOM 698 CB LYS A 45 -5.692 -6.481 -5.067 1.00 0.39 C ATOM 699 CG LYS A 45 -7.105 -5.909 -5.033 1.00 0.64 C ATOM 700 CD LYS A 45 -8.026 -6.660 -5.986 1.00 1.44 C ATOM 701 CE LYS A 45 -9.467 -6.172 -5.886 1.00 1.92 C ATOM 702 NZ LYS A 45 -10.423 -7.103 -6.547 1.00 2.16 N ATOM 0 H LYS A 45 -4.412 -8.013 -6.519 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.442 -5.434 -6.957 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -5.755 -7.567 -5.128 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.194 -6.242 -4.127 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.500 -5.968 -4.019 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.080 -4.853 -5.304 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -7.670 -6.535 -7.009 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -7.987 -7.726 -5.763 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -9.739 -6.060 -4.836 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.548 -5.186 -6.343 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -11.390 -6.731 -6.454 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -10.181 -7.191 -7.555 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -10.367 -8.038 -6.094 1.00 2.16 H new ATOM 716 N VAL A 46 -2.687 -5.552 -5.149 1.00 0.17 N ATOM 717 CA VAL A 46 -1.584 -4.784 -4.564 1.00 0.15 C ATOM 718 C VAL A 46 -0.721 -4.123 -5.647 1.00 0.15 C ATOM 719 O VAL A 46 -0.341 -2.961 -5.509 1.00 0.20 O ATOM 720 CB VAL A 46 -0.764 -5.700 -3.618 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.590 -5.117 -3.243 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.579 -5.961 -2.352 1.00 0.22 C ATOM 0 H VAL A 46 -2.556 -6.562 -5.095 1.00 0.17 H new ATOM 0 HA VAL A 46 -1.990 -3.965 -3.971 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.566 -6.627 -4.155 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.112 -5.807 -2.580 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.182 -4.962 -4.145 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.447 -4.163 -2.735 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.011 -6.604 -1.680 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.792 -5.015 -1.855 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.516 -6.450 -2.617 1.00 0.22 H new ATOM 732 N SER A 47 -0.496 -4.823 -6.764 1.00 0.17 N ATOM 733 CA SER A 47 0.247 -4.258 -7.897 1.00 0.21 C ATOM 734 C SER A 47 -0.595 -3.190 -8.620 1.00 0.22 C ATOM 735 O SER A 47 -0.063 -2.175 -9.080 1.00 0.24 O ATOM 736 CB SER A 47 0.672 -5.361 -8.873 1.00 0.29 C ATOM 737 OG SER A 47 1.738 -4.933 -9.710 1.00 1.26 O ATOM 0 H SER A 47 -0.817 -5.780 -6.908 1.00 0.17 H new ATOM 0 HA SER A 47 1.147 -3.781 -7.509 1.00 0.21 H new ATOM 0 HB2 SER A 47 0.979 -6.245 -8.314 1.00 0.29 H new ATOM 0 HB3 SER A 47 -0.180 -5.653 -9.487 1.00 0.29 H new ATOM 0 HG SER A 47 1.987 -5.659 -10.320 1.00 1.26 H new ATOM 743 N ARG A 48 -1.919 -3.401 -8.679 1.00 0.23 N ATOM 744 CA ARG A 48 -2.836 -2.423 -9.281 1.00 0.26 C ATOM 745 C ARG A 48 -2.876 -1.149 -8.434 1.00 0.20 C ATOM 746 O ARG A 48 -2.711 -0.045 -8.955 1.00 0.22 O ATOM 747 CB ARG A 48 -4.250 -3.006 -9.427 1.00 0.32 C ATOM 748 CG ARG A 48 -4.445 -3.834 -10.694 1.00 0.41 C ATOM 749 CD ARG A 48 -5.574 -3.287 -11.560 1.00 1.03 C ATOM 750 NE ARG A 48 -5.802 -4.119 -12.744 1.00 1.58 N ATOM 751 CZ ARG A 48 -6.776 -3.915 -13.631 1.00 2.32 C ATOM 752 NH1 ARG A 48 -7.622 -2.900 -13.485 1.00 2.75 N ATOM 753 NH2 ARG A 48 -6.893 -4.725 -14.670 1.00 3.20 N ATOM 0 H ARG A 48 -2.377 -4.238 -8.318 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.466 -2.179 -10.277 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.468 -3.629 -8.559 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.972 -2.190 -9.423 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.519 -3.843 -11.268 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -4.663 -4.867 -10.423 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -6.490 -3.233 -10.972 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -5.334 -2.270 -11.871 1.00 1.03 H new ATOM 0 HE ARG A 48 -5.173 -4.907 -12.900 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -7.529 -2.269 -12.689 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -8.364 -2.752 -14.169 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -6.240 -5.500 -14.789 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -7.636 -4.575 -15.353 1.00 3.20 H new ATOM 767 N MET A 49 -3.018 -1.318 -7.115 1.00 0.17 N ATOM 768 CA MET A 49 -3.032 -0.189 -6.178 1.00 0.16 C ATOM 769 C MET A 49 -1.693 0.569 -6.191 1.00 0.13 C ATOM 770 O MET A 49 -1.667 1.791 -6.064 1.00 0.14 O ATOM 771 CB MET A 49 -3.364 -0.679 -4.773 1.00 0.18 C ATOM 772 CG MET A 49 -4.847 -0.971 -4.558 1.00 0.27 C ATOM 773 SD MET A 49 -5.883 -0.763 -6.026 1.00 1.49 S ATOM 774 CE MET A 49 -7.489 -0.484 -5.283 1.00 2.00 C ATOM 0 H MET A 49 -3.125 -2.230 -6.671 1.00 0.17 H new ATOM 0 HA MET A 49 -3.805 0.510 -6.499 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.792 -1.584 -4.569 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.042 0.071 -4.051 1.00 0.18 H new ATOM 0 HG2 MET A 49 -4.953 -1.994 -4.198 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.221 -0.316 -3.771 1.00 0.27 H new ATOM 0 HE1 MET A 49 -8.232 -0.339 -6.067 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.765 -1.347 -4.677 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.449 0.404 -4.652 1.00 2.00 H new ATOM 784 N LEU A 50 -0.589 -0.160 -6.408 1.00 0.13 N ATOM 785 CA LEU A 50 0.751 0.442 -6.508 1.00 0.14 C ATOM 786 C LEU A 50 0.854 1.363 -7.727 1.00 0.17 C ATOM 787 O LEU A 50 1.269 2.516 -7.612 1.00 0.21 O ATOM 788 CB LEU A 50 1.830 -0.654 -6.581 1.00 0.18 C ATOM 789 CG LEU A 50 2.331 -1.152 -5.221 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.961 -2.535 -5.345 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.314 -0.170 -4.603 1.00 0.32 C ATOM 0 H LEU A 50 -0.597 -1.174 -6.518 1.00 0.13 H new ATOM 0 HA LEU A 50 0.915 1.041 -5.613 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.430 -1.501 -7.138 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.679 -0.272 -7.148 1.00 0.18 H new ATOM 0 HG LEU A 50 1.468 -1.227 -4.559 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.308 -2.866 -4.366 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.221 -3.239 -5.724 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.805 -2.490 -6.033 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.652 -0.551 -3.639 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.171 -0.048 -5.265 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.825 0.794 -4.461 1.00 0.32 H new ATOM 803 N THR A 51 0.439 0.850 -8.884 1.00 0.19 N ATOM 804 CA THR A 51 0.449 1.615 -10.137 1.00 0.23 C ATOM 805 C THR A 51 -0.574 2.770 -10.091 1.00 0.24 C ATOM 806 O THR A 51 -0.313 3.872 -10.583 1.00 0.32 O ATOM 807 CB THR A 51 0.141 0.676 -11.323 1.00 0.28 C ATOM 808 OG1 THR A 51 0.790 -0.585 -11.161 1.00 0.35 O ATOM 809 CG2 THR A 51 0.564 1.237 -12.668 1.00 0.34 C ATOM 0 H THR A 51 0.087 -0.102 -8.983 1.00 0.19 H new ATOM 0 HA THR A 51 1.440 2.050 -10.268 1.00 0.23 H new ATOM 0 HB THR A 51 -0.943 0.566 -11.318 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.304 -1.121 -10.500 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.317 0.523 -13.454 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.041 2.175 -12.852 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.639 1.416 -12.666 1.00 0.34 H new ATOM 817 N LYS A 52 -1.734 2.501 -9.478 1.00 0.20 N ATOM 818 CA LYS A 52 -2.820 3.480 -9.350 1.00 0.22 C ATOM 819 C LYS A 52 -2.436 4.638 -8.419 1.00 0.24 C ATOM 820 O LYS A 52 -2.500 5.807 -8.803 1.00 0.32 O ATOM 821 CB LYS A 52 -4.079 2.770 -8.822 1.00 0.22 C ATOM 822 CG LYS A 52 -5.335 3.635 -8.814 1.00 0.32 C ATOM 823 CD LYS A 52 -5.764 4.013 -7.400 1.00 0.46 C ATOM 824 CE LYS A 52 -7.263 4.272 -7.320 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.740 5.172 -8.404 1.00 1.23 N ATOM 0 H LYS A 52 -1.946 1.597 -9.056 1.00 0.20 H new ATOM 0 HA LYS A 52 -3.016 3.906 -10.334 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.265 1.886 -9.432 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.886 2.422 -7.807 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.154 4.541 -9.392 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.146 3.100 -9.307 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.495 3.212 -6.711 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -5.223 4.903 -7.081 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.797 3.323 -7.378 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.502 4.714 -6.353 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.705 5.495 -8.188 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -7.107 5.994 -8.476 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.742 4.657 -9.307 1.00 1.23 H new ATOM 839 N PHE A 53 -2.043 4.303 -7.190 1.00 0.23 N ATOM 840 CA PHE A 53 -1.678 5.307 -6.183 1.00 0.27 C ATOM 841 C PHE A 53 -0.306 5.938 -6.466 1.00 0.31 C ATOM 842 O PHE A 53 -0.073 7.093 -6.113 1.00 0.49 O ATOM 843 CB PHE A 53 -1.715 4.680 -4.777 1.00 0.25 C ATOM 844 CG PHE A 53 -3.109 4.339 -4.309 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.146 5.259 -4.403 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.387 3.086 -3.788 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.422 4.933 -3.980 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.656 2.757 -3.363 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.677 3.680 -3.459 1.00 0.37 C ATOM 0 H PHE A 53 -1.968 3.339 -6.864 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.412 6.112 -6.234 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.107 3.775 -4.775 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.260 5.371 -4.067 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.954 6.240 -4.811 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.596 2.355 -3.714 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -6.219 5.658 -4.057 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.851 1.776 -2.955 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.672 3.423 -3.128 1.00 0.37 H new ATOM 859 N GLY A 54 0.575 5.194 -7.134 1.00 0.27 N ATOM 860 CA GLY A 54 1.892 5.712 -7.494 1.00 0.32 C ATOM 861 C GLY A 54 2.896 5.652 -6.357 1.00 0.28 C ATOM 862 O GLY A 54 3.463 6.676 -5.969 1.00 0.32 O ATOM 0 H GLY A 54 0.401 4.235 -7.435 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.279 5.144 -8.340 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.790 6.746 -7.824 1.00 0.32 H new ATOM 866 N ALA A 55 3.104 4.454 -5.806 1.00 0.25 N ATOM 867 CA ALA A 55 4.084 4.259 -4.731 1.00 0.24 C ATOM 868 C ALA A 55 5.499 4.138 -5.313 1.00 0.25 C ATOM 869 O ALA A 55 5.716 3.406 -6.279 1.00 0.43 O ATOM 870 CB ALA A 55 3.736 3.032 -3.891 1.00 0.30 C ATOM 0 H ALA A 55 2.610 3.606 -6.084 1.00 0.25 H new ATOM 0 HA ALA A 55 4.053 5.131 -4.078 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.477 2.909 -3.101 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.750 3.164 -3.446 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.732 2.146 -4.526 1.00 0.30 H new ATOM 876 N VAL A 56 6.445 4.868 -4.724 1.00 0.22 N ATOM 877 CA VAL A 56 7.845 4.865 -5.166 1.00 0.26 C ATOM 878 C VAL A 56 8.724 4.070 -4.193 1.00 0.26 C ATOM 879 O VAL A 56 8.490 4.084 -2.982 1.00 0.39 O ATOM 880 CB VAL A 56 8.386 6.315 -5.304 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.496 7.122 -6.242 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.496 7.007 -3.943 1.00 0.44 C ATOM 0 H VAL A 56 6.266 5.479 -3.927 1.00 0.22 H new ATOM 0 HA VAL A 56 7.882 4.384 -6.143 1.00 0.26 H new ATOM 0 HB VAL A 56 9.389 6.259 -5.727 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.886 8.136 -6.330 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.482 6.652 -7.225 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.483 7.156 -5.842 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.878 8.019 -4.079 1.00 0.44 H new ATOM 0 HG22 VAL A 56 7.512 7.050 -3.476 1.00 0.44 H new ATOM 0 HG23 VAL A 56 9.177 6.445 -3.303 1.00 0.44 H new ATOM 892 N ARG A 57 9.715 3.356 -4.726 1.00 0.39 N ATOM 893 CA ARG A 57 10.639 2.570 -3.900 1.00 0.41 C ATOM 894 C ARG A 57 11.852 3.421 -3.513 1.00 0.46 C ATOM 895 O ARG A 57 12.516 3.996 -4.383 1.00 0.58 O ATOM 896 CB ARG A 57 11.094 1.297 -4.637 1.00 0.48 C ATOM 897 CG ARG A 57 10.013 0.669 -5.519 1.00 0.65 C ATOM 898 CD ARG A 57 10.139 -0.856 -5.615 1.00 0.87 C ATOM 899 NE ARG A 57 11.513 -1.327 -5.441 1.00 0.83 N ATOM 900 CZ ARG A 57 12.487 -1.180 -6.340 1.00 1.10 C ATOM 901 NH1 ARG A 57 12.259 -0.554 -7.487 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.697 -1.647 -6.071 1.00 1.34 N ATOM 0 H ARG A 57 9.901 3.304 -5.728 1.00 0.39 H new ATOM 0 HA ARG A 57 10.113 2.266 -2.995 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.959 1.537 -5.255 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.422 0.562 -3.902 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.031 0.924 -5.120 1.00 0.65 H new ATOM 0 HG3 ARG A 57 10.072 1.098 -6.519 1.00 0.65 H new ATOM 0 HD2 ARG A 57 9.504 -1.316 -4.858 1.00 0.87 H new ATOM 0 HD3 ARG A 57 9.768 -1.186 -6.585 1.00 0.87 H new ATOM 0 HE ARG A 57 11.743 -1.803 -4.568 1.00 0.83 H new ATOM 0 HH11 ARG A 57 11.332 -0.180 -7.688 1.00 1.87 H new ATOM 0 HH12 ARG A 57 13.011 -0.447 -8.168 1.00 1.87 H new ATOM 0 HH21 ARG A 57 13.877 -2.114 -5.182 1.00 1.34 H new ATOM 0 HH22 ARG A 57 14.448 -1.539 -6.752 1.00 1.34 H new ATOM 916 N THR A 58 12.134 3.515 -2.215 1.00 0.44 N ATOM 917 CA THR A 58 13.262 4.322 -1.732 1.00 0.54 C ATOM 918 C THR A 58 13.867 3.730 -0.452 1.00 0.50 C ATOM 919 O THR A 58 13.223 2.957 0.262 1.00 0.44 O ATOM 920 CB THR A 58 12.808 5.780 -1.502 1.00 0.69 C ATOM 921 OG1 THR A 58 13.915 6.632 -1.232 1.00 1.32 O ATOM 922 CG2 THR A 58 11.812 5.945 -0.369 1.00 1.17 C ATOM 0 H THR A 58 11.603 3.047 -1.480 1.00 0.44 H new ATOM 0 HA THR A 58 14.041 4.312 -2.495 1.00 0.54 H new ATOM 0 HB THR A 58 12.316 6.060 -2.434 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.596 7.548 -1.093 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.543 6.997 -0.271 1.00 1.17 H new ATOM 0 HG22 THR A 58 10.918 5.360 -0.583 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.259 5.597 0.562 1.00 1.17 H new ATOM 930 N ARG A 59 15.119 4.106 -0.174 1.00 0.59 N ATOM 931 CA ARG A 59 15.838 3.636 1.008 1.00 0.63 C ATOM 932 C ARG A 59 15.326 4.337 2.275 1.00 0.69 C ATOM 933 O ARG A 59 15.310 5.569 2.344 1.00 0.83 O ATOM 934 CB ARG A 59 17.347 3.889 0.830 1.00 0.78 C ATOM 935 CG ARG A 59 18.125 2.662 0.369 1.00 1.38 C ATOM 936 CD ARG A 59 19.608 2.758 0.722 1.00 1.32 C ATOM 937 NE ARG A 59 20.336 3.637 -0.192 1.00 1.45 N ATOM 938 CZ ARG A 59 20.815 3.266 -1.381 1.00 1.72 C ATOM 939 NH1 ARG A 59 20.659 2.018 -1.810 1.00 2.35 N ATOM 940 NH2 ARG A 59 21.462 4.146 -2.131 1.00 2.08 N ATOM 0 H ARG A 59 15.658 4.742 -0.761 1.00 0.59 H new ATOM 0 HA ARG A 59 15.663 2.566 1.121 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.489 4.691 0.106 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.762 4.237 1.776 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.700 1.770 0.829 1.00 1.38 H new ATOM 0 HG3 ARG A 59 18.016 2.548 -0.709 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.714 3.128 1.742 1.00 1.32 H new ATOM 0 HD3 ARG A 59 20.051 1.763 0.697 1.00 1.32 H new ATOM 0 HE ARG A 59 20.489 4.602 0.100 1.00 1.45 H new ATOM 0 HH11 ARG A 59 20.170 1.336 -1.229 1.00 2.35 H new ATOM 0 HH12 ARG A 59 21.028 1.742 -2.720 1.00 2.35 H new ATOM 0 HH21 ARG A 59 21.592 5.102 -1.799 1.00 2.08 H new ATOM 0 HH22 ARG A 59 21.830 3.868 -3.041 1.00 2.08 H new ATOM 954 N ASN A 60 14.930 3.547 3.278 1.00 0.68 N ATOM 955 CA ASN A 60 14.419 4.093 4.547 1.00 0.81 C ATOM 956 C ASN A 60 15.567 4.417 5.523 1.00 0.95 C ATOM 957 O ASN A 60 16.732 4.523 5.121 1.00 1.04 O ATOM 958 CB ASN A 60 13.387 3.122 5.180 1.00 0.82 C ATOM 959 CG ASN A 60 13.980 1.818 5.706 1.00 0.78 C ATOM 960 OD1 ASN A 60 15.181 1.575 5.600 1.00 1.00 O ATOM 961 ND2 ASN A 60 13.140 0.979 6.292 1.00 0.83 N ATOM 0 H ASN A 60 14.952 2.528 3.239 1.00 0.68 H new ATOM 0 HA ASN A 60 13.909 5.032 4.332 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.883 3.633 6.000 1.00 0.82 H new ATOM 0 HB3 ASN A 60 12.626 2.886 4.436 1.00 0.82 H new ATOM 0 HD21 ASN A 60 13.483 0.097 6.674 1.00 0.83 H new ATOM 0 HD22 ASN A 60 12.150 1.214 6.362 1.00 0.83 H new ATOM 968 N ALA A 61 15.226 4.549 6.809 1.00 1.04 N ATOM 969 CA ALA A 61 16.198 4.869 7.865 1.00 1.20 C ATOM 970 C ALA A 61 17.373 3.879 7.912 1.00 1.20 C ATOM 971 O ALA A 61 18.507 4.280 8.179 1.00 1.38 O ATOM 972 CB ALA A 61 15.497 4.916 9.222 1.00 1.32 C ATOM 0 H ALA A 61 14.271 4.438 7.149 1.00 1.04 H new ATOM 0 HA ALA A 61 16.616 5.847 7.629 1.00 1.20 H new ATOM 0 HB1 ALA A 61 16.224 5.154 9.999 1.00 1.32 H new ATOM 0 HB2 ALA A 61 14.721 5.681 9.204 1.00 1.32 H new ATOM 0 HB3 ALA A 61 15.045 3.946 9.432 1.00 1.32 H new ATOM 978 N LYS A 62 17.092 2.590 7.674 1.00 1.07 N ATOM 979 CA LYS A 62 18.130 1.547 7.703 1.00 1.12 C ATOM 980 C LYS A 62 18.503 1.049 6.302 1.00 1.01 C ATOM 981 O LYS A 62 18.888 -0.109 6.131 1.00 1.02 O ATOM 982 CB LYS A 62 17.692 0.368 8.575 1.00 1.21 C ATOM 983 CG LYS A 62 17.480 0.744 10.040 1.00 1.40 C ATOM 984 CD LYS A 62 16.967 -0.427 10.868 1.00 2.00 C ATOM 985 CE LYS A 62 15.539 -0.812 10.488 1.00 2.34 C ATOM 986 NZ LYS A 62 15.488 -2.005 9.601 1.00 2.62 N ATOM 0 H LYS A 62 16.157 2.244 7.460 1.00 1.07 H new ATOM 0 HA LYS A 62 19.019 2.006 8.135 1.00 1.12 H new ATOM 0 HB2 LYS A 62 16.766 -0.045 8.176 1.00 1.21 H new ATOM 0 HB3 LYS A 62 18.444 -0.419 8.514 1.00 1.21 H new ATOM 0 HG2 LYS A 62 18.420 1.100 10.461 1.00 1.40 H new ATOM 0 HG3 LYS A 62 16.770 1.569 10.102 1.00 1.40 H new ATOM 0 HD2 LYS A 62 17.624 -1.286 10.728 1.00 2.00 H new ATOM 0 HD3 LYS A 62 17.003 -0.167 11.926 1.00 2.00 H new ATOM 0 HE2 LYS A 62 14.967 -1.012 11.394 1.00 2.34 H new ATOM 0 HE3 LYS A 62 15.060 0.030 9.988 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 14.684 -1.917 8.947 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 16.372 -2.071 9.057 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 15.373 -2.862 10.178 1.00 2.62 H new ATOM 1000 N MET A 63 18.432 1.939 5.315 1.00 0.97 N ATOM 1001 CA MET A 63 18.861 1.641 3.940 1.00 0.94 C ATOM 1002 C MET A 63 18.054 0.517 3.261 1.00 0.80 C ATOM 1003 O MET A 63 18.535 -0.099 2.306 1.00 0.86 O ATOM 1004 CB MET A 63 20.368 1.290 3.917 1.00 1.12 C ATOM 1005 CG MET A 63 21.217 2.072 4.909 1.00 1.30 C ATOM 1006 SD MET A 63 20.877 3.844 4.892 1.00 2.18 S ATOM 1007 CE MET A 63 21.658 4.345 3.358 1.00 3.12 C ATOM 0 H MET A 63 18.077 2.887 5.440 1.00 0.97 H new ATOM 0 HA MET A 63 18.670 2.546 3.364 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.483 0.225 4.121 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.753 1.465 2.912 1.00 1.12 H new ATOM 0 HG2 MET A 63 21.042 1.684 5.913 1.00 1.30 H new ATOM 0 HG3 MET A 63 22.271 1.908 4.684 1.00 1.30 H new ATOM 0 HE1 MET A 63 22.491 5.014 3.575 1.00 3.12 H new ATOM 0 HE2 MET A 63 22.028 3.464 2.833 1.00 3.12 H new ATOM 0 HE3 MET A 63 20.931 4.862 2.731 1.00 3.12 H new ATOM 1017 N GLU A 64 16.824 0.275 3.720 1.00 0.73 N ATOM 1018 CA GLU A 64 15.958 -0.743 3.115 1.00 0.64 C ATOM 1019 C GLU A 64 15.126 -0.124 1.991 1.00 0.52 C ATOM 1020 O GLU A 64 14.401 0.845 2.217 1.00 0.49 O ATOM 1021 CB GLU A 64 15.021 -1.362 4.166 1.00 0.70 C ATOM 1022 CG GLU A 64 15.716 -1.805 5.453 1.00 0.88 C ATOM 1023 CD GLU A 64 14.736 -2.278 6.506 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.275 -1.441 7.305 1.00 2.03 O ATOM 1025 OE2 GLU A 64 14.419 -3.482 6.527 1.00 1.79 O ATOM 0 H GLU A 64 16.404 0.769 4.508 1.00 0.73 H new ATOM 0 HA GLU A 64 16.594 -1.529 2.708 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.248 -0.636 4.417 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.519 -2.223 3.724 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.417 -2.608 5.226 1.00 0.88 H new ATOM 0 HG3 GLU A 64 16.300 -0.975 5.851 1.00 0.88 H new ATOM 1032 N MET A 65 15.250 -0.670 0.779 1.00 0.52 N ATOM 1033 CA MET A 65 14.485 -0.185 -0.377 1.00 0.48 C ATOM 1034 C MET A 65 13.016 -0.586 -0.233 1.00 0.43 C ATOM 1035 O MET A 65 12.645 -1.721 -0.550 1.00 0.62 O ATOM 1036 CB MET A 65 15.071 -0.745 -1.685 1.00 0.58 C ATOM 1037 CG MET A 65 16.390 -0.096 -2.091 1.00 0.71 C ATOM 1038 SD MET A 65 16.188 1.601 -2.664 1.00 1.38 S ATOM 1039 CE MET A 65 15.317 1.351 -4.216 1.00 1.18 C ATOM 0 H MET A 65 15.874 -1.450 0.570 1.00 0.52 H new ATOM 0 HA MET A 65 14.552 0.902 -0.413 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.223 -1.819 -1.575 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.346 -0.606 -2.487 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.072 -0.109 -1.241 1.00 0.71 H new ATOM 0 HG3 MET A 65 16.853 -0.688 -2.880 1.00 0.71 H new ATOM 0 HE1 MET A 65 15.402 2.248 -4.830 1.00 1.18 H new ATOM 0 HE2 MET A 65 15.754 0.505 -4.747 1.00 1.18 H new ATOM 0 HE3 MET A 65 14.265 1.148 -4.014 1.00 1.18 H new ATOM 1049 N VAL A 66 12.202 0.315 0.324 1.00 0.32 N ATOM 1050 CA VAL A 66 10.790 0.038 0.592 1.00 0.28 C ATOM 1051 C VAL A 66 9.853 0.938 -0.220 1.00 0.25 C ATOM 1052 O VAL A 66 10.212 2.049 -0.614 1.00 0.30 O ATOM 1053 CB VAL A 66 10.461 0.187 2.104 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.126 -0.921 2.910 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.893 1.550 2.633 1.00 0.31 C ATOM 0 H VAL A 66 12.501 1.250 0.600 1.00 0.32 H new ATOM 0 HA VAL A 66 10.623 -0.994 0.285 1.00 0.28 H new ATOM 0 HB VAL A 66 9.380 0.105 2.216 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.883 -0.799 3.966 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.765 -1.889 2.564 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.207 -0.869 2.778 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.649 1.623 3.693 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.968 1.668 2.499 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.371 2.335 2.086 1.00 0.31 H new ATOM 1065 N TYR A 67 8.636 0.437 -0.436 1.00 0.23 N ATOM 1066 CA TYR A 67 7.568 1.172 -1.109 1.00 0.22 C ATOM 1067 C TYR A 67 7.048 2.284 -0.196 1.00 0.23 C ATOM 1068 O TYR A 67 6.634 2.015 0.934 1.00 0.36 O ATOM 1069 CB TYR A 67 6.390 0.231 -1.441 1.00 0.22 C ATOM 1070 CG TYR A 67 6.519 -0.576 -2.718 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.776 0.043 -3.935 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.272 -1.949 -2.721 1.00 1.15 C ATOM 1073 CE1 TYR A 67 6.848 -0.688 -5.106 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.342 -2.686 -3.887 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.632 -2.053 -5.076 1.00 0.26 C ATOM 1076 OH TYR A 67 6.702 -2.790 -6.236 1.00 0.32 O ATOM 0 H TYR A 67 8.363 -0.501 -0.145 1.00 0.23 H new ATOM 0 HA TYR A 67 7.974 1.593 -2.029 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.260 -0.462 -0.609 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.481 0.829 -1.504 1.00 0.22 H new ATOM 0 HD1 TYR A 67 6.922 1.113 -3.967 1.00 1.16 H new ATOM 0 HD2 TYR A 67 6.021 -2.445 -1.795 1.00 1.15 H new ATOM 0 HE1 TYR A 67 7.072 -0.195 -6.040 1.00 1.13 H new ATOM 0 HE2 TYR A 67 6.170 -3.752 -3.867 1.00 1.19 H new ATOM 0 HH TYR A 67 6.525 -3.733 -6.036 1.00 0.32 H new ATOM 1086 N CYS A 68 7.028 3.505 -0.705 1.00 0.17 N ATOM 1087 CA CYS A 68 6.508 4.653 0.032 1.00 0.17 C ATOM 1088 C CYS A 68 5.669 5.526 -0.886 1.00 0.20 C ATOM 1089 O CYS A 68 5.751 5.426 -2.113 1.00 0.27 O ATOM 1090 CB CYS A 68 7.649 5.469 0.656 1.00 0.16 C ATOM 1091 SG CYS A 68 7.117 6.823 1.735 1.00 1.61 S ATOM 0 H CYS A 68 7.370 3.732 -1.639 1.00 0.17 H new ATOM 0 HA CYS A 68 5.878 4.285 0.841 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.286 4.796 1.230 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.261 5.882 -0.146 1.00 0.16 H new ATOM 0 HG CYS A 68 8.161 7.439 2.205 1.00 1.61 H new ATOM 1097 N LEU A 69 4.839 6.359 -0.286 1.00 0.21 N ATOM 1098 CA LEU A 69 3.984 7.277 -1.037 1.00 0.25 C ATOM 1099 C LEU A 69 4.614 8.669 -1.077 1.00 0.30 C ATOM 1100 O LEU A 69 5.085 9.166 -0.050 1.00 0.41 O ATOM 1101 CB LEU A 69 2.584 7.339 -0.406 1.00 0.36 C ATOM 1102 CG LEU A 69 1.431 7.378 -1.412 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.496 6.181 -2.358 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.096 7.415 -0.692 1.00 0.94 C ATOM 0 H LEU A 69 4.734 6.423 0.727 1.00 0.21 H new ATOM 0 HA LEU A 69 3.886 6.909 -2.058 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.454 6.472 0.242 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.525 8.223 0.228 1.00 0.36 H new ATOM 0 HG LEU A 69 1.528 8.287 -2.005 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.667 6.230 -3.064 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.439 6.200 -2.904 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.428 5.258 -1.782 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.711 7.442 -1.424 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.007 6.525 -0.071 1.00 0.94 H new ATOM 0 HD23 LEU A 69 0.046 8.304 -0.063 1.00 0.94 H new ATOM 1116 N PRO A 70 4.642 9.327 -2.256 1.00 0.37 N ATOM 1117 CA PRO A 70 5.213 10.670 -2.380 1.00 0.51 C ATOM 1118 C PRO A 70 4.345 11.727 -1.691 1.00 0.71 C ATOM 1119 O PRO A 70 3.115 11.645 -1.706 1.00 1.00 O ATOM 1120 CB PRO A 70 5.262 10.907 -3.891 1.00 0.70 C ATOM 1121 CG PRO A 70 4.180 10.045 -4.446 1.00 0.64 C ATOM 1122 CD PRO A 70 4.116 8.832 -3.548 1.00 0.41 C ATOM 0 HA PRO A 70 6.190 10.746 -1.902 1.00 0.51 H new ATOM 0 HB2 PRO A 70 5.095 11.957 -4.133 1.00 0.70 H new ATOM 0 HB3 PRO A 70 6.234 10.636 -4.303 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.227 10.573 -4.457 1.00 0.64 H new ATOM 0 HG3 PRO A 70 4.398 9.758 -5.475 1.00 0.64 H new ATOM 0 HD2 PRO A 70 3.096 8.460 -3.449 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.719 8.012 -3.938 1.00 0.41 H new