USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 HIS : no HE2:sc= -0.237 K(o=-0.24,f=-3.8!) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -1.98 F(o=-2.5!,f=-2) USER MOD Single : A 49 LYS NZ :NH3+ -178:sc= 0.631 (180deg=0.626) USER MOD Single : A 53 SER OG : rot -48:sc= 0.481 USER MOD Single : A 54 ASN : amide:sc= -0.0699 K(o=-0.07,f=-1) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 142:sc= 0.757 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 MET CE :methyl 174:sc= -2.76 (180deg=-2.93) USER MOD Single : A 75 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-3.1) USER MOD Single : A 76 SER OG : rot 83:sc= -1.15 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 79 HIS : no HE2:sc= 0.339 K(o=0.34,f=-2.2!) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0.0189 X(o=0.019,f=-0.0011) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 91 LYS NZ :NH3+ 155:sc= 0.853 (180deg=0.346) USER MOD Single : A 92 THR OG1 : rot -117:sc= -0.598 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -5.752 11.679 1.859 1.00 0.71 N ATOM 184 CA PHE A 14 -7.076 11.258 1.421 1.00 0.74 C ATOM 185 C PHE A 14 -7.026 9.859 0.808 1.00 0.66 C ATOM 186 O PHE A 14 -7.745 8.954 1.220 1.00 0.82 O ATOM 187 CB PHE A 14 -7.633 12.284 0.415 1.00 0.75 C ATOM 188 CG PHE A 14 -9.077 12.674 0.638 1.00 1.30 C ATOM 189 CD1 PHE A 14 -10.081 11.689 0.677 1.00 1.66 C ATOM 190 CD2 PHE A 14 -9.418 14.032 0.795 1.00 2.88 C ATOM 191 CE1 PHE A 14 -11.423 12.061 0.868 1.00 2.13 C ATOM 192 CE2 PHE A 14 -10.761 14.403 0.980 1.00 3.56 C ATOM 193 CZ PHE A 14 -11.764 13.418 1.017 1.00 2.81 C ATOM 0 HA PHE A 14 -7.741 11.213 2.284 1.00 0.74 H new ATOM 0 HB2 PHE A 14 -7.018 13.183 0.457 1.00 0.75 H new ATOM 0 HB3 PHE A 14 -7.533 11.876 -0.591 1.00 0.75 H new ATOM 0 HD1 PHE A 14 -9.821 10.647 0.560 1.00 1.66 H new ATOM 0 HD2 PHE A 14 -8.647 14.788 0.773 1.00 2.88 H new ATOM 0 HE1 PHE A 14 -12.193 11.305 0.900 1.00 2.13 H new ATOM 0 HE2 PHE A 14 -11.023 15.445 1.094 1.00 3.56 H new ATOM 0 HZ PHE A 14 -12.796 13.703 1.160 1.00 2.81 H new ATOM 203 N ILE A 15 -6.178 9.672 -0.200 1.00 0.51 N ATOM 204 CA ILE A 15 -6.056 8.402 -0.896 1.00 0.56 C ATOM 205 C ILE A 15 -5.396 7.328 -0.038 1.00 0.49 C ATOM 206 O ILE A 15 -5.643 6.147 -0.277 1.00 0.55 O ATOM 207 CB ILE A 15 -5.288 8.561 -2.203 1.00 0.57 C ATOM 208 CG1 ILE A 15 -3.848 8.994 -1.922 1.00 0.45 C ATOM 209 CG2 ILE A 15 -6.043 9.499 -3.145 1.00 0.72 C ATOM 210 CD1 ILE A 15 -3.212 9.771 -3.063 1.00 0.81 C ATOM 0 H ILE A 15 -5.557 10.400 -0.555 1.00 0.51 H new ATOM 0 HA ILE A 15 -7.073 8.076 -1.115 1.00 0.56 H new ATOM 0 HB ILE A 15 -5.220 7.602 -2.717 1.00 0.57 H new ATOM 0 HG12 ILE A 15 -3.831 9.608 -1.022 1.00 0.45 H new ATOM 0 HG13 ILE A 15 -3.245 8.110 -1.716 1.00 0.45 H new ATOM 0 HG21 ILE A 15 -5.486 9.606 -4.076 1.00 0.72 H new ATOM 0 HG22 ILE A 15 -7.029 9.085 -3.358 1.00 0.72 H new ATOM 0 HG23 ILE A 15 -6.154 10.476 -2.674 1.00 0.72 H new ATOM 0 HD11 ILE A 15 -2.192 10.045 -2.793 1.00 0.81 H new ATOM 0 HD12 ILE A 15 -3.196 9.152 -3.960 1.00 0.81 H new ATOM 0 HD13 ILE A 15 -3.791 10.674 -3.255 1.00 0.81 H new ATOM 222 N HIS A 16 -4.544 7.702 0.925 1.00 0.42 N ATOM 223 CA HIS A 16 -3.990 6.725 1.852 1.00 0.43 C ATOM 224 C HIS A 16 -5.190 6.075 2.542 1.00 0.54 C ATOM 225 O HIS A 16 -5.390 4.864 2.492 1.00 0.52 O ATOM 226 CB HIS A 16 -3.024 7.406 2.850 1.00 0.46 C ATOM 227 CG HIS A 16 -2.566 6.628 4.074 1.00 0.48 C ATOM 228 ND1 HIS A 16 -1.262 6.582 4.524 1.00 0.60 N ATOM 229 CD2 HIS A 16 -3.346 6.064 5.053 1.00 0.55 C ATOM 230 CE1 HIS A 16 -1.241 5.961 5.718 1.00 0.62 C ATOM 231 NE2 HIS A 16 -2.500 5.647 6.069 1.00 0.60 N ATOM 0 H HIS A 16 -4.231 8.661 1.076 1.00 0.42 H new ATOM 0 HA HIS A 16 -3.393 5.967 1.344 1.00 0.43 H new ATOM 0 HB2 HIS A 16 -2.134 7.704 2.296 1.00 0.46 H new ATOM 0 HB3 HIS A 16 -3.502 8.321 3.200 1.00 0.46 H new ATOM 0 HD1 HIS A 16 -0.450 6.956 4.034 1.00 0.60 H new ATOM 0 HD2 HIS A 16 -4.421 5.964 5.035 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -0.356 5.749 6.300 1.00 0.62 H new ATOM 240 N GLU A 17 -6.012 6.903 3.191 1.00 0.69 N ATOM 241 CA GLU A 17 -7.191 6.468 3.926 1.00 0.86 C ATOM 242 C GLU A 17 -8.117 5.655 3.026 1.00 0.92 C ATOM 243 O GLU A 17 -8.593 4.599 3.434 1.00 0.99 O ATOM 244 CB GLU A 17 -7.905 7.680 4.532 1.00 0.98 C ATOM 245 CG GLU A 17 -7.039 8.317 5.625 1.00 1.12 C ATOM 246 CD GLU A 17 -7.702 9.573 6.188 1.00 1.49 C ATOM 247 OE1 GLU A 17 -8.628 9.402 7.012 1.00 1.87 O ATOM 248 OE2 GLU A 17 -7.271 10.678 5.793 1.00 2.47 O ATOM 0 H GLU A 17 -5.870 7.913 3.218 1.00 0.69 H new ATOM 0 HA GLU A 17 -6.883 5.816 4.744 1.00 0.86 H new ATOM 0 HB2 GLU A 17 -8.117 8.413 3.753 1.00 0.98 H new ATOM 0 HB3 GLU A 17 -8.864 7.374 4.951 1.00 0.98 H new ATOM 0 HG2 GLU A 17 -6.874 7.598 6.428 1.00 1.12 H new ATOM 0 HG3 GLU A 17 -6.060 8.570 5.217 1.00 1.12 H new ATOM 255 N PHE A 18 -8.333 6.104 1.790 1.00 0.91 N ATOM 256 CA PHE A 18 -9.146 5.399 0.810 1.00 1.02 C ATOM 257 C PHE A 18 -8.664 3.966 0.649 1.00 0.93 C ATOM 258 O PHE A 18 -9.463 3.047 0.791 1.00 1.08 O ATOM 259 CB PHE A 18 -9.138 6.166 -0.518 1.00 1.08 C ATOM 260 CG PHE A 18 -10.298 5.846 -1.436 1.00 1.10 C ATOM 261 CD1 PHE A 18 -10.221 4.779 -2.351 1.00 1.84 C ATOM 262 CD2 PHE A 18 -11.454 6.650 -1.396 1.00 2.14 C ATOM 263 CE1 PHE A 18 -11.292 4.526 -3.228 1.00 2.23 C ATOM 264 CE2 PHE A 18 -12.519 6.399 -2.276 1.00 2.22 C ATOM 265 CZ PHE A 18 -12.440 5.338 -3.192 1.00 1.77 C ATOM 0 H PHE A 18 -7.942 6.979 1.441 1.00 0.91 H new ATOM 0 HA PHE A 18 -10.177 5.350 1.159 1.00 1.02 H new ATOM 0 HB2 PHE A 18 -9.144 7.235 -0.305 1.00 1.08 H new ATOM 0 HB3 PHE A 18 -8.207 5.950 -1.042 1.00 1.08 H new ATOM 0 HD1 PHE A 18 -9.340 4.155 -2.380 1.00 1.84 H new ATOM 0 HD2 PHE A 18 -11.521 7.462 -0.687 1.00 2.14 H new ATOM 0 HE1 PHE A 18 -11.232 3.707 -3.930 1.00 2.23 H new ATOM 0 HE2 PHE A 18 -13.400 7.023 -2.248 1.00 2.22 H new ATOM 0 HZ PHE A 18 -13.260 5.145 -3.868 1.00 1.77 H new ATOM 275 N GLY A 19 -7.366 3.757 0.411 1.00 0.73 N ATOM 276 CA GLY A 19 -6.784 2.422 0.349 1.00 0.64 C ATOM 277 C GLY A 19 -7.207 1.576 1.545 1.00 0.61 C ATOM 278 O GLY A 19 -7.578 0.413 1.402 1.00 0.64 O ATOM 0 H GLY A 19 -6.694 4.509 0.257 1.00 0.73 H new ATOM 0 HA2 GLY A 19 -7.093 1.931 -0.574 1.00 0.64 H new ATOM 0 HA3 GLY A 19 -5.697 2.498 0.321 1.00 0.64 H new ATOM 282 N HIS A 20 -7.184 2.168 2.740 1.00 0.61 N ATOM 283 CA HIS A 20 -7.598 1.480 3.947 1.00 0.68 C ATOM 284 C HIS A 20 -9.059 1.055 3.861 1.00 0.80 C ATOM 285 O HIS A 20 -9.376 -0.093 4.154 1.00 0.79 O ATOM 286 CB HIS A 20 -7.334 2.378 5.163 1.00 0.77 C ATOM 287 CG HIS A 20 -7.126 1.626 6.448 1.00 0.83 C ATOM 288 ND1 HIS A 20 -7.875 0.579 6.908 1.00 0.88 N flip ATOM 289 CD2 HIS A 20 -6.135 1.893 7.372 1.00 1.73 C flip ATOM 290 CE1 HIS A 20 -7.337 0.216 8.127 1.00 1.06 C flip ATOM 291 NE2 HIS A 20 -6.283 1.020 8.382 1.00 1.86 N flip ATOM 0 H HIS A 20 -6.879 3.130 2.890 1.00 0.61 H new ATOM 0 HA HIS A 20 -7.013 0.568 4.060 1.00 0.68 H new ATOM 0 HB2 HIS A 20 -6.453 2.989 4.966 1.00 0.77 H new ATOM 0 HB3 HIS A 20 -8.175 3.061 5.286 1.00 0.77 H new ATOM 0 HD2 HIS A 20 -5.380 2.662 7.296 1.00 1.73 H new ATOM 0 HE1 HIS A 20 -7.698 -0.576 8.767 1.00 1.06 H new ATOM 0 HE2 HIS A 20 -5.692 0.972 9.212 1.00 1.86 H new ATOM 300 N ALA A 21 -9.958 1.960 3.477 1.00 0.95 N ATOM 301 CA ALA A 21 -11.363 1.616 3.326 1.00 1.06 C ATOM 302 C ALA A 21 -11.528 0.488 2.304 1.00 1.03 C ATOM 303 O ALA A 21 -12.419 -0.348 2.436 1.00 1.12 O ATOM 304 CB ALA A 21 -12.166 2.858 2.933 1.00 1.19 C ATOM 0 H ALA A 21 -9.735 2.933 3.266 1.00 0.95 H new ATOM 0 HA ALA A 21 -11.750 1.254 4.279 1.00 1.06 H new ATOM 0 HB1 ALA A 21 -13.217 2.592 2.822 1.00 1.19 H new ATOM 0 HB2 ALA A 21 -12.064 3.617 3.708 1.00 1.19 H new ATOM 0 HB3 ALA A 21 -11.790 3.251 1.989 1.00 1.19 H new ATOM 310 N VAL A 22 -10.667 0.428 1.285 1.00 0.94 N ATOM 311 CA VAL A 22 -10.786 -0.647 0.304 1.00 0.93 C ATOM 312 C VAL A 22 -10.456 -2.003 0.917 1.00 0.78 C ATOM 313 O VAL A 22 -11.079 -3.000 0.558 1.00 0.71 O ATOM 314 CB VAL A 22 -9.956 -0.360 -0.962 1.00 0.96 C ATOM 315 CG1 VAL A 22 -10.179 -1.442 -2.025 1.00 1.09 C ATOM 316 CG2 VAL A 22 -10.331 1.000 -1.567 1.00 1.21 C ATOM 0 H VAL A 22 -9.906 1.087 1.122 1.00 0.94 H new ATOM 0 HA VAL A 22 -11.829 -0.688 -0.011 1.00 0.93 H new ATOM 0 HB VAL A 22 -8.908 -0.353 -0.662 1.00 0.96 H new ATOM 0 HG11 VAL A 22 -9.581 -1.214 -2.907 1.00 1.09 H new ATOM 0 HG12 VAL A 22 -9.881 -2.411 -1.625 1.00 1.09 H new ATOM 0 HG13 VAL A 22 -11.234 -1.471 -2.299 1.00 1.09 H new ATOM 0 HG21 VAL A 22 -9.731 1.179 -2.459 1.00 1.21 H new ATOM 0 HG22 VAL A 22 -11.388 1.001 -1.834 1.00 1.21 H new ATOM 0 HG23 VAL A 22 -10.141 1.788 -0.838 1.00 1.21 H new ATOM 326 N ASP A 23 -9.523 -2.053 1.866 1.00 0.75 N ATOM 327 CA ASP A 23 -9.218 -3.278 2.602 1.00 0.65 C ATOM 328 C ASP A 23 -10.473 -3.820 3.295 1.00 0.57 C ATOM 329 O ASP A 23 -10.680 -5.026 3.422 1.00 0.51 O ATOM 330 CB ASP A 23 -8.102 -2.980 3.614 1.00 0.76 C ATOM 331 CG ASP A 23 -7.258 -4.205 3.956 1.00 1.01 C ATOM 332 OD1 ASP A 23 -7.701 -5.332 3.659 1.00 1.90 O ATOM 333 OD2 ASP A 23 -6.158 -4.004 4.517 1.00 1.96 O ATOM 0 H ASP A 23 -8.960 -1.250 2.145 1.00 0.75 H new ATOM 0 HA ASP A 23 -8.876 -4.049 1.912 1.00 0.65 H new ATOM 0 HB2 ASP A 23 -7.454 -2.201 3.212 1.00 0.76 H new ATOM 0 HB3 ASP A 23 -8.545 -2.585 4.528 1.00 0.76 H new ATOM 692 N ASP A 46 3.783 -11.280 5.717 1.00 0.83 N ATOM 693 CA ASP A 46 5.087 -11.549 5.105 1.00 0.73 C ATOM 694 C ASP A 46 5.594 -10.323 4.349 1.00 0.57 C ATOM 695 O ASP A 46 6.653 -9.788 4.661 1.00 0.51 O ATOM 696 CB ASP A 46 4.958 -12.748 4.167 1.00 0.82 C ATOM 697 CG ASP A 46 6.230 -12.956 3.350 1.00 1.13 C ATOM 698 OD1 ASP A 46 7.264 -13.281 3.971 1.00 2.11 O ATOM 699 OD2 ASP A 46 6.141 -12.770 2.115 1.00 2.06 O ATOM 0 HA ASP A 46 5.812 -11.777 5.886 1.00 0.73 H new ATOM 0 HB2 ASP A 46 4.747 -13.645 4.748 1.00 0.82 H new ATOM 0 HB3 ASP A 46 4.113 -12.597 3.495 1.00 0.82 H new ATOM 704 N ILE A 47 4.802 -9.814 3.401 1.00 0.57 N ATOM 705 CA ILE A 47 5.131 -8.594 2.668 1.00 0.55 C ATOM 706 C ILE A 47 5.346 -7.451 3.667 1.00 0.52 C ATOM 707 O ILE A 47 6.300 -6.679 3.604 1.00 0.55 O ATOM 708 CB ILE A 47 3.984 -8.267 1.695 1.00 0.59 C ATOM 709 CG1 ILE A 47 3.642 -9.381 0.698 1.00 0.60 C ATOM 710 CG2 ILE A 47 4.262 -6.974 0.946 1.00 0.69 C ATOM 711 CD1 ILE A 47 4.561 -9.376 -0.508 1.00 0.61 C ATOM 0 H ILE A 47 3.917 -10.237 3.122 1.00 0.57 H new ATOM 0 HA ILE A 47 6.047 -8.729 2.093 1.00 0.55 H new ATOM 0 HB ILE A 47 3.106 -8.157 2.331 1.00 0.59 H new ATOM 0 HG12 ILE A 47 3.709 -10.347 1.199 1.00 0.60 H new ATOM 0 HG13 ILE A 47 2.610 -9.265 0.366 1.00 0.60 H new ATOM 0 HG21 ILE A 47 3.438 -6.764 0.265 1.00 0.69 H new ATOM 0 HG22 ILE A 47 4.362 -6.155 1.658 1.00 0.69 H new ATOM 0 HG23 ILE A 47 5.186 -7.075 0.377 1.00 0.69 H new ATOM 0 HD11 ILE A 47 4.278 -10.183 -1.184 1.00 0.61 H new ATOM 0 HD12 ILE A 47 4.475 -8.421 -1.027 1.00 0.61 H new ATOM 0 HD13 ILE A 47 5.591 -9.520 -0.181 1.00 0.61 H new ATOM 723 N PHE A 48 4.435 -7.323 4.627 1.00 0.50 N ATOM 724 CA PHE A 48 4.569 -6.317 5.664 1.00 0.49 C ATOM 725 C PHE A 48 5.802 -6.548 6.536 1.00 0.49 C ATOM 726 O PHE A 48 6.273 -5.633 7.202 1.00 0.58 O ATOM 727 CB PHE A 48 3.301 -6.330 6.513 1.00 0.52 C ATOM 728 CG PHE A 48 3.410 -5.483 7.762 1.00 0.52 C ATOM 729 CD1 PHE A 48 3.760 -4.131 7.649 1.00 0.52 C ATOM 730 CD2 PHE A 48 3.276 -6.060 9.035 1.00 0.56 C ATOM 731 CE1 PHE A 48 3.997 -3.364 8.794 1.00 0.56 C ATOM 732 CE2 PHE A 48 3.432 -5.273 10.190 1.00 0.59 C ATOM 733 CZ PHE A 48 3.818 -3.927 10.070 1.00 0.59 C ATOM 0 H PHE A 48 3.600 -7.904 4.705 1.00 0.50 H new ATOM 0 HA PHE A 48 4.702 -5.343 5.193 1.00 0.49 H new ATOM 0 HB2 PHE A 48 2.465 -5.973 5.911 1.00 0.52 H new ATOM 0 HB3 PHE A 48 3.073 -7.357 6.797 1.00 0.52 H new ATOM 0 HD1 PHE A 48 3.847 -3.679 6.672 1.00 0.52 H new ATOM 0 HD2 PHE A 48 3.052 -7.112 9.128 1.00 0.56 H new ATOM 0 HE1 PHE A 48 4.318 -2.337 8.698 1.00 0.56 H new ATOM 0 HE2 PHE A 48 3.256 -5.701 11.166 1.00 0.59 H new ATOM 0 HZ PHE A 48 3.977 -3.328 10.954 1.00 0.59 H new ATOM 743 N LYS A 49 6.325 -7.767 6.616 1.00 0.46 N ATOM 744 CA LYS A 49 7.489 -7.966 7.454 1.00 0.46 C ATOM 745 C LYS A 49 8.712 -7.333 6.817 1.00 0.43 C ATOM 746 O LYS A 49 9.438 -6.622 7.505 1.00 0.46 O ATOM 747 CB LYS A 49 7.723 -9.445 7.776 1.00 0.50 C ATOM 748 CG LYS A 49 6.568 -10.051 8.579 1.00 0.69 C ATOM 749 CD LYS A 49 6.388 -9.386 9.951 1.00 1.08 C ATOM 750 CE LYS A 49 5.509 -8.135 9.829 1.00 0.79 C ATOM 751 NZ LYS A 49 6.068 -6.957 10.530 1.00 1.43 N ATOM 0 H LYS A 49 5.977 -8.595 6.133 1.00 0.46 H new ATOM 0 HA LYS A 49 7.302 -7.470 8.406 1.00 0.46 H new ATOM 0 HB2 LYS A 49 7.849 -10.002 6.848 1.00 0.50 H new ATOM 0 HB3 LYS A 49 8.650 -9.550 8.340 1.00 0.50 H new ATOM 0 HG2 LYS A 49 5.644 -9.954 8.009 1.00 0.69 H new ATOM 0 HG3 LYS A 49 6.747 -11.117 8.717 1.00 0.69 H new ATOM 0 HD2 LYS A 49 5.933 -10.091 10.647 1.00 1.08 H new ATOM 0 HD3 LYS A 49 7.361 -9.116 10.361 1.00 1.08 H new ATOM 0 HE2 LYS A 49 5.377 -7.893 8.774 1.00 0.79 H new ATOM 0 HE3 LYS A 49 4.520 -8.353 10.232 1.00 0.79 H new ATOM 0 HZ1 LYS A 49 5.412 -6.155 10.439 1.00 1.43 H new ATOM 0 HZ2 LYS A 49 6.201 -7.183 11.536 1.00 1.43 H new ATOM 0 HZ3 LYS A 49 6.984 -6.704 10.108 1.00 1.43 H new ATOM 765 N GLU A 50 8.950 -7.606 5.536 1.00 0.42 N ATOM 766 CA GLU A 50 10.181 -7.159 4.901 1.00 0.44 C ATOM 767 C GLU A 50 9.969 -5.773 4.288 1.00 0.41 C ATOM 768 O GLU A 50 10.690 -4.825 4.594 1.00 0.51 O ATOM 769 CB GLU A 50 10.633 -8.203 3.867 1.00 0.53 C ATOM 770 CG GLU A 50 12.140 -8.117 3.589 1.00 1.34 C ATOM 771 CD GLU A 50 12.993 -8.460 4.816 1.00 1.56 C ATOM 772 OE1 GLU A 50 12.514 -9.257 5.652 1.00 2.48 O ATOM 773 OE2 GLU A 50 14.118 -7.918 4.900 1.00 2.28 O ATOM 0 H GLU A 50 8.317 -8.126 4.928 1.00 0.42 H new ATOM 0 HA GLU A 50 10.979 -7.066 5.637 1.00 0.44 H new ATOM 0 HB2 GLU A 50 10.387 -9.202 4.228 1.00 0.53 H new ATOM 0 HB3 GLU A 50 10.083 -8.055 2.937 1.00 0.53 H new ATOM 0 HG2 GLU A 50 12.394 -8.796 2.775 1.00 1.34 H new ATOM 0 HG3 GLU A 50 12.385 -7.110 3.252 1.00 1.34 H new ATOM 780 N GLU A 51 8.972 -5.630 3.414 1.00 0.36 N ATOM 781 CA GLU A 51 8.744 -4.370 2.719 1.00 0.36 C ATOM 782 C GLU A 51 8.096 -3.340 3.652 1.00 0.34 C ATOM 783 O GLU A 51 8.325 -2.135 3.501 1.00 0.34 O ATOM 784 CB GLU A 51 7.924 -4.594 1.444 1.00 0.37 C ATOM 785 CG GLU A 51 8.715 -5.358 0.366 1.00 0.82 C ATOM 786 CD GLU A 51 8.911 -6.852 0.635 1.00 1.09 C ATOM 787 OE1 GLU A 51 8.039 -7.467 1.283 1.00 2.60 O ATOM 788 OE2 GLU A 51 9.903 -7.413 0.116 1.00 1.89 O ATOM 0 H GLU A 51 8.313 -6.371 3.173 1.00 0.36 H new ATOM 0 HA GLU A 51 9.708 -3.962 2.414 1.00 0.36 H new ATOM 0 HB2 GLU A 51 7.019 -5.150 1.690 1.00 0.37 H new ATOM 0 HB3 GLU A 51 7.607 -3.631 1.045 1.00 0.37 H new ATOM 0 HG2 GLU A 51 8.202 -5.242 -0.589 1.00 0.82 H new ATOM 0 HG3 GLU A 51 9.695 -4.893 0.260 1.00 0.82 H new ATOM 795 N GLY A 52 7.327 -3.788 4.650 1.00 0.35 N ATOM 796 CA GLY A 52 6.803 -2.987 5.747 1.00 0.36 C ATOM 797 C GLY A 52 7.849 -2.532 6.768 1.00 0.36 C ATOM 798 O GLY A 52 7.618 -2.553 7.974 1.00 0.38 O ATOM 0 H GLY A 52 7.043 -4.766 4.712 1.00 0.35 H new ATOM 0 HA2 GLY A 52 6.313 -2.106 5.333 1.00 0.36 H new ATOM 0 HA3 GLY A 52 6.037 -3.564 6.265 1.00 0.36 H new ATOM 802 N SER A 53 8.984 -2.035 6.282 1.00 0.40 N ATOM 803 CA SER A 53 9.876 -1.152 7.007 1.00 0.43 C ATOM 804 C SER A 53 10.788 -0.488 5.978 1.00 0.38 C ATOM 805 O SER A 53 12.005 -0.446 6.153 1.00 0.54 O ATOM 806 CB SER A 53 10.650 -1.964 8.057 1.00 0.55 C ATOM 807 OG SER A 53 11.551 -1.144 8.777 1.00 2.07 O ATOM 0 H SER A 53 9.313 -2.247 5.340 1.00 0.40 H new ATOM 0 HA SER A 53 9.339 -0.374 7.550 1.00 0.43 H new ATOM 0 HB2 SER A 53 9.949 -2.432 8.748 1.00 0.55 H new ATOM 0 HB3 SER A 53 11.199 -2.768 7.567 1.00 0.55 H new ATOM 0 HG SER A 53 12.069 -0.598 8.150 1.00 2.07 H new ATOM 813 N ASN A 54 10.204 0.001 4.879 1.00 0.45 N ATOM 814 CA ASN A 54 10.993 0.460 3.744 1.00 0.39 C ATOM 815 C ASN A 54 10.322 1.616 3.023 1.00 0.44 C ATOM 816 O ASN A 54 10.936 2.655 2.805 1.00 0.61 O ATOM 817 CB ASN A 54 11.245 -0.724 2.797 1.00 0.41 C ATOM 818 CG ASN A 54 12.534 -0.531 2.014 1.00 0.56 C ATOM 819 OD1 ASN A 54 12.709 0.464 1.324 1.00 1.22 O ATOM 820 ND2 ASN A 54 13.461 -1.475 2.118 1.00 1.49 N ATOM 0 H ASN A 54 9.195 0.087 4.757 1.00 0.45 H new ATOM 0 HA ASN A 54 11.949 0.838 4.107 1.00 0.39 H new ATOM 0 HB2 ASN A 54 11.299 -1.649 3.372 1.00 0.41 H new ATOM 0 HB3 ASN A 54 10.408 -0.827 2.107 1.00 0.41 H new ATOM 0 HD21 ASN A 54 14.344 -1.380 1.616 1.00 1.49 H new ATOM 0 HD22 ASN A 54 13.291 -2.295 2.700 1.00 1.49 H new ATOM 827 N LEU A 55 9.043 1.456 2.674 1.00 0.35 N ATOM 828 CA LEU A 55 8.327 2.482 1.918 1.00 0.37 C ATOM 829 C LEU A 55 8.291 3.801 2.683 1.00 0.38 C ATOM 830 O LEU A 55 8.320 4.875 2.089 1.00 0.41 O ATOM 831 CB LEU A 55 6.890 2.044 1.600 1.00 0.35 C ATOM 832 CG LEU A 55 6.818 0.672 0.930 1.00 0.39 C ATOM 833 CD1 LEU A 55 5.382 0.403 0.471 1.00 0.39 C ATOM 834 CD2 LEU A 55 7.784 0.621 -0.254 1.00 0.46 C ATOM 0 H LEU A 55 8.487 0.632 2.902 1.00 0.35 H new ATOM 0 HA LEU A 55 8.868 2.623 0.982 1.00 0.37 H new ATOM 0 HB2 LEU A 55 6.310 2.022 2.523 1.00 0.35 H new ATOM 0 HB3 LEU A 55 6.426 2.785 0.949 1.00 0.35 H new ATOM 0 HG LEU A 55 7.108 -0.100 1.643 1.00 0.39 H new ATOM 0 HD11 LEU A 55 5.330 -0.575 -0.007 1.00 0.39 H new ATOM 0 HD12 LEU A 55 4.715 0.422 1.333 1.00 0.39 H new ATOM 0 HD13 LEU A 55 5.077 1.171 -0.240 1.00 0.39 H new ATOM 0 HD21 LEU A 55 7.728 -0.359 -0.727 1.00 0.46 H new ATOM 0 HD22 LEU A 55 7.513 1.389 -0.978 1.00 0.46 H new ATOM 0 HD23 LEU A 55 8.801 0.796 0.098 1.00 0.46 H new ATOM 846 N THR A 56 8.152 3.707 4.002 1.00 0.35 N ATOM 847 CA THR A 56 8.012 4.843 4.899 1.00 0.36 C ATOM 848 C THR A 56 7.929 4.303 6.329 1.00 0.39 C ATOM 849 O THR A 56 7.780 3.097 6.533 1.00 0.43 O ATOM 850 CB THR A 56 6.819 5.744 4.497 1.00 0.36 C ATOM 851 OG1 THR A 56 6.423 6.584 5.567 1.00 0.43 O ATOM 852 CG2 THR A 56 5.584 4.974 4.027 1.00 0.32 C ATOM 0 H THR A 56 8.133 2.810 4.488 1.00 0.35 H new ATOM 0 HA THR A 56 8.879 5.500 4.830 1.00 0.36 H new ATOM 0 HB THR A 56 7.195 6.329 3.657 1.00 0.36 H new ATOM 0 HG1 THR A 56 5.669 7.142 5.283 1.00 0.43 H new ATOM 0 HG21 THR A 56 4.794 5.678 3.764 1.00 0.32 H new ATOM 0 HG22 THR A 56 5.840 4.374 3.154 1.00 0.32 H new ATOM 0 HG23 THR A 56 5.236 4.321 4.827 1.00 0.32 H new ATOM 860 N SER A 57 7.992 5.188 7.326 1.00 0.43 N ATOM 861 CA SER A 57 7.720 4.845 8.715 1.00 0.49 C ATOM 862 C SER A 57 6.264 4.387 8.859 1.00 0.48 C ATOM 863 O SER A 57 5.987 3.447 9.599 1.00 0.50 O ATOM 864 CB SER A 57 8.038 6.051 9.606 1.00 0.58 C ATOM 865 OG SER A 57 8.039 5.694 10.972 1.00 1.99 O ATOM 0 H SER A 57 8.235 6.169 7.187 1.00 0.43 H new ATOM 0 HA SER A 57 8.355 4.018 9.033 1.00 0.49 H new ATOM 0 HB2 SER A 57 9.011 6.460 9.334 1.00 0.58 H new ATOM 0 HB3 SER A 57 7.303 6.837 9.434 1.00 0.58 H new ATOM 0 HG SER A 57 8.246 6.482 11.516 1.00 1.99 H new ATOM 871 N TYR A 58 5.337 4.979 8.095 1.00 0.47 N ATOM 872 CA TYR A 58 3.947 4.517 8.039 1.00 0.50 C ATOM 873 C TYR A 58 3.821 3.136 7.389 1.00 0.47 C ATOM 874 O TYR A 58 2.755 2.529 7.419 1.00 0.57 O ATOM 875 CB TYR A 58 3.071 5.521 7.266 1.00 0.56 C ATOM 876 CG TYR A 58 2.188 6.399 8.127 1.00 0.72 C ATOM 877 CD1 TYR A 58 1.420 5.822 9.155 1.00 0.75 C ATOM 878 CD2 TYR A 58 2.072 7.777 7.861 1.00 0.87 C ATOM 879 CE1 TYR A 58 0.575 6.615 9.944 1.00 0.91 C ATOM 880 CE2 TYR A 58 1.209 8.575 8.634 1.00 1.04 C ATOM 881 CZ TYR A 58 0.458 7.996 9.681 1.00 1.06 C ATOM 882 OH TYR A 58 -0.391 8.768 10.417 1.00 1.23 O ATOM 0 H TYR A 58 5.529 5.787 7.502 1.00 0.47 H new ATOM 0 HA TYR A 58 3.602 4.441 9.070 1.00 0.50 H new ATOM 0 HB2 TYR A 58 3.720 6.161 6.668 1.00 0.56 H new ATOM 0 HB3 TYR A 58 2.440 4.968 6.570 1.00 0.56 H new ATOM 0 HD1 TYR A 58 1.482 4.759 9.338 1.00 0.75 H new ATOM 0 HD2 TYR A 58 2.647 8.222 7.062 1.00 0.87 H new ATOM 0 HE1 TYR A 58 0.014 6.169 10.752 1.00 0.91 H new ATOM 0 HE2 TYR A 58 1.121 9.631 8.427 1.00 1.04 H new ATOM 0 HH TYR A 58 -0.346 9.695 10.103 1.00 1.23 H new ATOM 892 N GLY A 59 4.897 2.621 6.795 1.00 0.48 N ATOM 893 CA GLY A 59 4.927 1.270 6.279 1.00 0.48 C ATOM 894 C GLY A 59 5.302 0.272 7.365 1.00 0.47 C ATOM 895 O GLY A 59 5.282 -0.919 7.101 1.00 0.51 O ATOM 0 H GLY A 59 5.768 3.136 6.662 1.00 0.48 H new ATOM 0 HA2 GLY A 59 3.951 1.014 5.868 1.00 0.48 H new ATOM 0 HA3 GLY A 59 5.644 1.207 5.461 1.00 0.48 H new ATOM 899 N ARG A 60 5.648 0.721 8.573 1.00 0.45 N ATOM 900 CA ARG A 60 6.112 -0.146 9.649 1.00 0.48 C ATOM 901 C ARG A 60 5.140 -0.180 10.822 1.00 0.47 C ATOM 902 O ARG A 60 5.270 -1.044 11.685 1.00 0.48 O ATOM 903 CB ARG A 60 7.487 0.353 10.104 1.00 0.52 C ATOM 904 CG ARG A 60 8.242 -0.605 11.043 1.00 0.68 C ATOM 905 CD ARG A 60 8.096 -0.204 12.521 1.00 1.40 C ATOM 906 NE ARG A 60 8.956 -1.009 13.401 1.00 1.26 N ATOM 907 CZ ARG A 60 10.234 -0.738 13.695 1.00 1.66 C ATOM 908 NH1 ARG A 60 10.850 0.287 13.107 1.00 2.71 N ATOM 909 NH2 ARG A 60 10.892 -1.489 14.579 1.00 1.90 N ATOM 0 H ARG A 60 5.612 1.707 8.831 1.00 0.45 H new ATOM 0 HA ARG A 60 6.179 -1.168 9.275 1.00 0.48 H new ATOM 0 HB2 ARG A 60 8.102 0.535 9.223 1.00 0.52 H new ATOM 0 HB3 ARG A 60 7.362 1.311 10.609 1.00 0.52 H new ATOM 0 HG2 ARG A 60 7.866 -1.619 10.904 1.00 0.68 H new ATOM 0 HG3 ARG A 60 9.298 -0.617 10.774 1.00 0.68 H new ATOM 0 HD2 ARG A 60 8.346 0.851 12.636 1.00 1.40 H new ATOM 0 HD3 ARG A 60 7.056 -0.320 12.826 1.00 1.40 H new ATOM 0 HE ARG A 60 8.545 -1.842 13.822 1.00 1.26 H new ATOM 0 HH11 ARG A 60 10.348 0.865 12.433 1.00 2.71 H new ATOM 0 HH12 ARG A 60 11.823 0.493 13.331 1.00 2.71 H new ATOM 0 HH21 ARG A 60 10.422 -2.272 15.033 1.00 1.90 H new ATOM 0 HH22 ARG A 60 11.865 -1.280 14.801 1.00 1.90 H new ATOM 923 N THR A 61 4.227 0.789 10.884 1.00 0.53 N ATOM 924 CA THR A 61 3.163 0.893 11.879 1.00 0.62 C ATOM 925 C THR A 61 2.191 -0.292 11.732 1.00 0.69 C ATOM 926 O THR A 61 2.602 -1.387 11.359 1.00 0.86 O ATOM 927 CB THR A 61 2.480 2.257 11.692 1.00 0.63 C ATOM 928 OG1 THR A 61 2.153 2.430 10.342 1.00 0.77 O ATOM 929 CG2 THR A 61 3.364 3.429 12.085 1.00 0.93 C ATOM 0 H THR A 61 4.209 1.556 10.212 1.00 0.53 H new ATOM 0 HA THR A 61 3.555 0.840 12.895 1.00 0.62 H new ATOM 0 HB THR A 61 1.603 2.249 12.339 1.00 0.63 H new ATOM 0 HG1 THR A 61 1.284 2.878 10.271 1.00 0.77 H new ATOM 0 HG21 THR A 61 2.822 4.362 11.929 1.00 0.93 H new ATOM 0 HG22 THR A 61 3.639 3.341 13.136 1.00 0.93 H new ATOM 0 HG23 THR A 61 4.266 3.426 11.472 1.00 0.93 H new ATOM 937 N ASN A 62 0.899 -0.151 12.049 1.00 0.74 N ATOM 938 CA ASN A 62 0.001 -1.277 11.840 1.00 0.74 C ATOM 939 C ASN A 62 0.034 -1.679 10.369 1.00 0.72 C ATOM 940 O ASN A 62 0.098 -0.834 9.480 1.00 0.70 O ATOM 941 CB ASN A 62 -1.428 -0.942 12.283 1.00 0.78 C ATOM 942 CG ASN A 62 -1.532 -0.902 13.797 1.00 1.55 C ATOM 943 OD1 ASN A 62 -1.342 0.141 14.407 1.00 2.96 O ATOM 944 ND2 ASN A 62 -1.810 -2.034 14.430 1.00 2.06 N ATOM 0 H ASN A 62 0.472 0.692 12.433 1.00 0.74 H new ATOM 0 HA ASN A 62 0.338 -2.114 12.451 1.00 0.74 H new ATOM 0 HB2 ASN A 62 -1.725 0.022 11.869 1.00 0.78 H new ATOM 0 HB3 ASN A 62 -2.119 -1.686 11.887 1.00 0.78 H new ATOM 0 HD21 ASN A 62 -1.869 -2.048 15.448 1.00 2.06 H new ATOM 0 HD22 ASN A 62 -1.964 -2.891 13.899 1.00 2.06 H new ATOM 951 N GLU A 63 -0.061 -2.980 10.113 1.00 0.77 N ATOM 952 CA GLU A 63 -0.015 -3.538 8.770 1.00 0.78 C ATOM 953 C GLU A 63 -1.097 -2.927 7.871 1.00 0.72 C ATOM 954 O GLU A 63 -0.934 -2.795 6.661 1.00 0.69 O ATOM 955 CB GLU A 63 -0.153 -5.055 8.903 1.00 0.89 C ATOM 956 CG GLU A 63 -0.008 -5.716 7.536 1.00 0.88 C ATOM 957 CD GLU A 63 0.302 -7.211 7.608 1.00 1.94 C ATOM 958 OE1 GLU A 63 0.510 -7.730 8.726 1.00 3.11 O ATOM 959 OE2 GLU A 63 0.370 -7.818 6.519 1.00 2.66 O ATOM 0 H GLU A 63 -0.173 -3.683 10.843 1.00 0.77 H new ATOM 0 HA GLU A 63 0.931 -3.298 8.285 1.00 0.78 H new ATOM 0 HB2 GLU A 63 0.607 -5.439 9.584 1.00 0.89 H new ATOM 0 HB3 GLU A 63 -1.123 -5.303 9.335 1.00 0.89 H new ATOM 0 HG2 GLU A 63 -0.930 -5.572 6.972 1.00 0.88 H new ATOM 0 HG3 GLU A 63 0.786 -5.215 6.982 1.00 0.88 H new ATOM 966 N ALA A 64 -2.207 -2.515 8.479 1.00 0.72 N ATOM 967 CA ALA A 64 -3.281 -1.824 7.794 1.00 0.67 C ATOM 968 C ALA A 64 -2.815 -0.510 7.165 1.00 0.59 C ATOM 969 O ALA A 64 -3.237 -0.145 6.069 1.00 0.58 O ATOM 970 CB ALA A 64 -4.422 -1.627 8.785 1.00 0.70 C ATOM 0 H ALA A 64 -2.382 -2.657 9.474 1.00 0.72 H new ATOM 0 HA ALA A 64 -3.631 -2.427 6.956 1.00 0.67 H new ATOM 0 HB1 ALA A 64 -5.245 -1.108 8.294 1.00 0.70 H new ATOM 0 HB2 ALA A 64 -4.766 -2.598 9.141 1.00 0.70 H new ATOM 0 HB3 ALA A 64 -4.072 -1.034 9.630 1.00 0.70 H new ATOM 976 N GLU A 65 -1.960 0.236 7.862 1.00 0.57 N ATOM 977 CA GLU A 65 -1.396 1.462 7.328 1.00 0.50 C ATOM 978 C GLU A 65 -0.402 1.160 6.225 1.00 0.46 C ATOM 979 O GLU A 65 -0.419 1.842 5.211 1.00 0.46 O ATOM 980 CB GLU A 65 -0.700 2.274 8.409 1.00 0.53 C ATOM 981 CG GLU A 65 -1.616 2.428 9.614 1.00 0.67 C ATOM 982 CD GLU A 65 -1.266 3.711 10.347 1.00 0.98 C ATOM 983 OE1 GLU A 65 -0.263 3.678 11.095 1.00 2.37 O ATOM 984 OE2 GLU A 65 -1.954 4.720 10.072 1.00 1.73 O ATOM 0 H GLU A 65 -1.644 0.006 8.804 1.00 0.57 H new ATOM 0 HA GLU A 65 -2.225 2.045 6.927 1.00 0.50 H new ATOM 0 HB2 GLU A 65 0.226 1.781 8.706 1.00 0.53 H new ATOM 0 HB3 GLU A 65 -0.428 3.255 8.020 1.00 0.53 H new ATOM 0 HG2 GLU A 65 -2.658 2.451 9.293 1.00 0.67 H new ATOM 0 HG3 GLU A 65 -1.506 1.573 10.281 1.00 0.67 H new ATOM 991 N PHE A 66 0.442 0.143 6.406 1.00 0.47 N ATOM 992 CA PHE A 66 1.363 -0.311 5.376 1.00 0.47 C ATOM 993 C PHE A 66 0.633 -0.528 4.050 1.00 0.47 C ATOM 994 O PHE A 66 1.029 0.014 3.020 1.00 0.46 O ATOM 995 CB PHE A 66 2.072 -1.578 5.869 1.00 0.50 C ATOM 996 CG PHE A 66 2.806 -2.325 4.784 1.00 0.49 C ATOM 997 CD1 PHE A 66 4.078 -1.895 4.384 1.00 0.49 C ATOM 998 CD2 PHE A 66 2.225 -3.449 4.169 1.00 0.51 C ATOM 999 CE1 PHE A 66 4.752 -2.539 3.345 1.00 0.52 C ATOM 1000 CE2 PHE A 66 2.925 -4.134 3.163 1.00 0.52 C ATOM 1001 CZ PHE A 66 4.193 -3.677 2.761 1.00 0.53 C ATOM 0 H PHE A 66 0.502 -0.387 7.275 1.00 0.47 H new ATOM 0 HA PHE A 66 2.117 0.453 5.187 1.00 0.47 H new ATOM 0 HB2 PHE A 66 2.779 -1.306 6.652 1.00 0.50 H new ATOM 0 HB3 PHE A 66 1.336 -2.243 6.321 1.00 0.50 H new ATOM 0 HD1 PHE A 66 4.541 -1.057 4.884 1.00 0.49 H new ATOM 0 HD2 PHE A 66 1.243 -3.784 4.470 1.00 0.51 H new ATOM 0 HE1 PHE A 66 5.700 -2.159 2.995 1.00 0.52 H new ATOM 0 HE2 PHE A 66 2.492 -5.008 2.700 1.00 0.52 H new ATOM 0 HZ PHE A 66 4.738 -4.210 1.996 1.00 0.53 H new ATOM 1011 N PHE A 67 -0.448 -1.305 4.074 1.00 0.50 N ATOM 1012 CA PHE A 67 -1.259 -1.552 2.893 1.00 0.51 C ATOM 1013 C PHE A 67 -1.849 -0.243 2.353 1.00 0.47 C ATOM 1014 O PHE A 67 -1.892 -0.028 1.145 1.00 0.45 O ATOM 1015 CB PHE A 67 -2.360 -2.549 3.268 1.00 0.57 C ATOM 1016 CG PHE A 67 -3.346 -2.836 2.155 1.00 0.60 C ATOM 1017 CD1 PHE A 67 -3.066 -3.834 1.203 1.00 0.59 C ATOM 1018 CD2 PHE A 67 -4.544 -2.101 2.073 1.00 0.69 C ATOM 1019 CE1 PHE A 67 -3.986 -4.105 0.176 1.00 0.66 C ATOM 1020 CE2 PHE A 67 -5.462 -2.370 1.042 1.00 0.77 C ATOM 1021 CZ PHE A 67 -5.185 -3.374 0.096 1.00 0.75 C ATOM 0 H PHE A 67 -0.782 -1.778 4.913 1.00 0.50 H new ATOM 0 HA PHE A 67 -0.644 -1.972 2.097 1.00 0.51 H new ATOM 0 HB2 PHE A 67 -1.896 -3.486 3.577 1.00 0.57 H new ATOM 0 HB3 PHE A 67 -2.905 -2.164 4.130 1.00 0.57 H new ATOM 0 HD1 PHE A 67 -2.143 -4.392 1.262 1.00 0.59 H new ATOM 0 HD2 PHE A 67 -4.758 -1.332 2.801 1.00 0.69 H new ATOM 0 HE1 PHE A 67 -3.773 -4.874 -0.551 1.00 0.66 H new ATOM 0 HE2 PHE A 67 -6.380 -1.805 0.976 1.00 0.77 H new ATOM 0 HZ PHE A 67 -5.893 -3.583 -0.692 1.00 0.75 H new ATOM 1031 N ALA A 68 -2.328 0.641 3.230 1.00 0.49 N ATOM 1032 CA ALA A 68 -2.982 1.873 2.818 1.00 0.46 C ATOM 1033 C ALA A 68 -2.019 2.808 2.063 1.00 0.38 C ATOM 1034 O ALA A 68 -2.357 3.344 1.006 1.00 0.38 O ATOM 1035 CB ALA A 68 -3.575 2.510 4.075 1.00 0.49 C ATOM 0 H ALA A 68 -2.271 0.519 4.241 1.00 0.49 H new ATOM 0 HA ALA A 68 -3.780 1.668 2.104 1.00 0.46 H new ATOM 0 HB1 ALA A 68 -4.077 3.440 3.809 1.00 0.49 H new ATOM 0 HB2 ALA A 68 -4.294 1.826 4.525 1.00 0.49 H new ATOM 0 HB3 ALA A 68 -2.777 2.719 4.788 1.00 0.49 H new ATOM 1041 N GLU A 69 -0.805 2.990 2.584 1.00 0.37 N ATOM 1042 CA GLU A 69 0.283 3.691 1.914 1.00 0.36 C ATOM 1043 C GLU A 69 0.602 3.019 0.587 1.00 0.29 C ATOM 1044 O GLU A 69 0.792 3.710 -0.411 1.00 0.30 O ATOM 1045 CB GLU A 69 1.561 3.688 2.772 1.00 0.61 C ATOM 1046 CG GLU A 69 1.664 4.874 3.733 1.00 1.53 C ATOM 1047 CD GLU A 69 1.672 6.229 3.016 1.00 3.07 C ATOM 1048 OE1 GLU A 69 1.956 6.285 1.806 1.00 3.64 O ATOM 1049 OE2 GLU A 69 1.310 7.242 3.656 1.00 4.28 O ATOM 0 H GLU A 69 -0.548 2.643 3.508 1.00 0.37 H new ATOM 0 HA GLU A 69 -0.043 4.719 1.753 1.00 0.36 H new ATOM 0 HB2 GLU A 69 1.599 2.763 3.347 1.00 0.61 H new ATOM 0 HB3 GLU A 69 2.429 3.690 2.113 1.00 0.61 H new ATOM 0 HG2 GLU A 69 0.826 4.843 4.430 1.00 1.53 H new ATOM 0 HG3 GLU A 69 2.574 4.777 4.324 1.00 1.53 H new ATOM 1056 N ALA A 70 0.667 1.683 0.553 1.00 0.31 N ATOM 1057 CA ALA A 70 0.926 0.989 -0.698 1.00 0.34 C ATOM 1058 C ALA A 70 -0.065 1.490 -1.738 1.00 0.34 C ATOM 1059 O ALA A 70 0.358 1.993 -2.773 1.00 0.42 O ATOM 1060 CB ALA A 70 0.872 -0.534 -0.541 1.00 0.40 C ATOM 0 H ALA A 70 0.545 1.077 1.364 1.00 0.31 H new ATOM 0 HA ALA A 70 1.942 1.209 -1.026 1.00 0.34 H new ATOM 0 HB1 ALA A 70 1.072 -1.006 -1.503 1.00 0.40 H new ATOM 0 HB2 ALA A 70 1.623 -0.852 0.182 1.00 0.40 H new ATOM 0 HB3 ALA A 70 -0.117 -0.829 -0.191 1.00 0.40 H new ATOM 1066 N PHE A 71 -1.367 1.424 -1.442 1.00 0.43 N ATOM 1067 CA PHE A 71 -2.420 1.875 -2.340 1.00 0.54 C ATOM 1068 C PHE A 71 -2.163 3.285 -2.858 1.00 0.54 C ATOM 1069 O PHE A 71 -2.224 3.501 -4.066 1.00 0.64 O ATOM 1070 CB PHE A 71 -3.792 1.789 -1.664 1.00 0.62 C ATOM 1071 CG PHE A 71 -4.914 1.930 -2.670 1.00 0.78 C ATOM 1072 CD1 PHE A 71 -5.165 0.866 -3.552 1.00 1.84 C ATOM 1073 CD2 PHE A 71 -5.661 3.119 -2.776 1.00 1.78 C ATOM 1074 CE1 PHE A 71 -6.137 0.990 -4.555 1.00 2.15 C ATOM 1075 CE2 PHE A 71 -6.640 3.242 -3.781 1.00 2.11 C ATOM 1076 CZ PHE A 71 -6.872 2.181 -4.675 1.00 1.78 C ATOM 0 H PHE A 71 -1.717 1.050 -0.560 1.00 0.43 H new ATOM 0 HA PHE A 71 -2.416 1.205 -3.200 1.00 0.54 H new ATOM 0 HB2 PHE A 71 -3.884 0.835 -1.145 1.00 0.62 H new ATOM 0 HB3 PHE A 71 -3.877 2.571 -0.910 1.00 0.62 H new ATOM 0 HD1 PHE A 71 -4.606 -0.053 -3.457 1.00 1.84 H new ATOM 0 HD2 PHE A 71 -5.484 3.933 -2.089 1.00 1.78 H new ATOM 0 HE1 PHE A 71 -6.320 0.171 -5.234 1.00 2.15 H new ATOM 0 HE2 PHE A 71 -7.214 4.153 -3.865 1.00 2.11 H new ATOM 0 HZ PHE A 71 -7.614 2.282 -5.453 1.00 1.78 H new ATOM 1086 N ARG A 72 -1.889 4.251 -1.976 1.00 0.46 N ATOM 1087 CA ARG A 72 -1.547 5.618 -2.372 1.00 0.47 C ATOM 1088 C ARG A 72 -0.485 5.596 -3.479 1.00 0.53 C ATOM 1089 O ARG A 72 -0.685 6.150 -4.565 1.00 0.63 O ATOM 1090 CB ARG A 72 -1.085 6.391 -1.123 1.00 0.41 C ATOM 1091 CG ARG A 72 -0.357 7.702 -1.439 1.00 0.46 C ATOM 1092 CD ARG A 72 0.251 8.290 -0.169 1.00 0.65 C ATOM 1093 NE ARG A 72 1.543 8.936 -0.454 1.00 0.92 N ATOM 1094 CZ ARG A 72 2.391 9.419 0.460 1.00 1.12 C ATOM 1095 NH1 ARG A 72 2.181 9.233 1.762 1.00 2.05 N ATOM 1096 NH2 ARG A 72 3.458 10.099 0.062 1.00 1.66 N ATOM 0 H ARG A 72 -1.898 4.106 -0.966 1.00 0.46 H new ATOM 0 HA ARG A 72 -2.417 6.129 -2.785 1.00 0.47 H new ATOM 0 HB2 ARG A 72 -1.953 6.610 -0.501 1.00 0.41 H new ATOM 0 HB3 ARG A 72 -0.425 5.752 -0.536 1.00 0.41 H new ATOM 0 HG2 ARG A 72 0.426 7.523 -2.176 1.00 0.46 H new ATOM 0 HG3 ARG A 72 -1.053 8.415 -1.881 1.00 0.46 H new ATOM 0 HD2 ARG A 72 -0.436 9.017 0.265 1.00 0.65 H new ATOM 0 HD3 ARG A 72 0.390 7.502 0.571 1.00 0.65 H new ATOM 0 HE ARG A 72 1.815 9.023 -1.433 1.00 0.92 H new ATOM 0 HH11 ARG A 72 1.361 8.714 2.077 1.00 2.05 H new ATOM 0 HH12 ARG A 72 2.840 9.609 2.444 1.00 2.05 H new ATOM 0 HH21 ARG A 72 3.625 10.249 -0.933 1.00 1.66 H new ATOM 0 HH22 ARG A 72 4.111 10.472 0.751 1.00 1.66 H new ATOM 1110 N LEU A 73 0.651 4.972 -3.179 1.00 0.47 N ATOM 1111 CA LEU A 73 1.846 4.961 -4.011 1.00 0.48 C ATOM 1112 C LEU A 73 1.605 4.185 -5.304 1.00 0.53 C ATOM 1113 O LEU A 73 2.287 4.431 -6.288 1.00 0.61 O ATOM 1114 CB LEU A 73 3.004 4.339 -3.233 1.00 0.41 C ATOM 1115 CG LEU A 73 3.585 5.151 -2.049 1.00 0.39 C ATOM 1116 CD1 LEU A 73 4.970 5.746 -2.351 1.00 0.49 C ATOM 1117 CD2 LEU A 73 2.736 6.308 -1.537 1.00 0.42 C ATOM 0 H LEU A 73 0.767 4.440 -2.316 1.00 0.47 H new ATOM 0 HA LEU A 73 2.095 5.988 -4.276 1.00 0.48 H new ATOM 0 HB2 LEU A 73 2.672 3.374 -2.849 1.00 0.41 H new ATOM 0 HB3 LEU A 73 3.814 4.141 -3.935 1.00 0.41 H new ATOM 0 HG LEU A 73 3.624 4.382 -1.277 1.00 0.39 H new ATOM 0 HD11 LEU A 73 5.324 6.303 -1.484 1.00 0.49 H new ATOM 0 HD12 LEU A 73 5.670 4.942 -2.576 1.00 0.49 H new ATOM 0 HD13 LEU A 73 4.899 6.416 -3.208 1.00 0.49 H new ATOM 0 HD21 LEU A 73 3.249 6.797 -0.709 1.00 0.42 H new ATOM 0 HD22 LEU A 73 2.577 7.027 -2.341 1.00 0.42 H new ATOM 0 HD23 LEU A 73 1.773 5.929 -1.194 1.00 0.42 H new ATOM 1129 N MET A 74 0.653 3.252 -5.331 1.00 0.56 N ATOM 1130 CA MET A 74 0.338 2.488 -6.544 1.00 0.62 C ATOM 1131 C MET A 74 -0.033 3.407 -7.702 1.00 0.48 C ATOM 1132 O MET A 74 0.350 3.160 -8.848 1.00 0.46 O ATOM 1133 CB MET A 74 -0.842 1.525 -6.354 1.00 0.86 C ATOM 1134 CG MET A 74 -0.617 0.380 -5.377 1.00 1.70 C ATOM 1135 SD MET A 74 0.803 -0.672 -5.710 1.00 3.30 S ATOM 1136 CE MET A 74 2.051 0.115 -4.666 1.00 5.59 C ATOM 0 H MET A 74 0.082 3.004 -4.523 1.00 0.56 H new ATOM 0 HA MET A 74 1.245 1.924 -6.761 1.00 0.62 H new ATOM 0 HB2 MET A 74 -1.704 2.100 -6.017 1.00 0.86 H new ATOM 0 HB3 MET A 74 -1.101 1.103 -7.325 1.00 0.86 H new ATOM 0 HG2 MET A 74 -0.508 0.798 -4.376 1.00 1.70 H new ATOM 0 HG3 MET A 74 -1.511 -0.243 -5.366 1.00 1.70 H new ATOM 0 HE1 MET A 74 2.963 -0.482 -4.677 1.00 5.59 H new ATOM 0 HE2 MET A 74 2.266 1.114 -5.046 1.00 5.59 H new ATOM 0 HE3 MET A 74 1.677 0.188 -3.645 1.00 5.59 H new ATOM 1146 N HIS A 75 -0.886 4.396 -7.432 1.00 0.53 N ATOM 1147 CA HIS A 75 -1.396 5.288 -8.469 1.00 0.56 C ATOM 1148 C HIS A 75 -0.619 6.592 -8.586 1.00 0.56 C ATOM 1149 O HIS A 75 -0.651 7.150 -9.679 1.00 0.79 O ATOM 1150 CB HIS A 75 -2.905 5.519 -8.335 1.00 0.74 C ATOM 1151 CG HIS A 75 -3.388 5.700 -6.923 1.00 1.26 C ATOM 1152 ND1 HIS A 75 -3.295 6.855 -6.172 1.00 1.68 N ATOM 1153 CD2 HIS A 75 -3.922 4.715 -6.140 1.00 2.07 C ATOM 1154 CE1 HIS A 75 -3.765 6.567 -4.945 1.00 2.49 C ATOM 1155 NE2 HIS A 75 -4.166 5.282 -4.909 1.00 2.68 N ATOM 0 H HIS A 75 -1.239 4.599 -6.497 1.00 0.53 H new ATOM 0 HA HIS A 75 -1.232 4.769 -9.413 1.00 0.56 H new ATOM 0 HB2 HIS A 75 -3.177 6.402 -8.914 1.00 0.74 H new ATOM 0 HB3 HIS A 75 -3.430 4.673 -8.779 1.00 0.74 H new ATOM 0 HD2 HIS A 75 -4.115 3.693 -6.430 1.00 2.07 H new ATOM 0 HE1 HIS A 75 -3.813 7.259 -4.117 1.00 2.49 H new ATOM 0 HE2 HIS A 75 -4.580 4.809 -4.106 1.00 2.68 H new ATOM 1164 N SER A 76 -0.024 7.088 -7.488 1.00 0.64 N ATOM 1165 CA SER A 76 0.646 8.377 -7.336 1.00 0.68 C ATOM 1166 C SER A 76 0.925 9.083 -8.661 1.00 0.69 C ATOM 1167 O SER A 76 1.692 8.606 -9.496 1.00 0.67 O ATOM 1168 CB SER A 76 1.920 8.211 -6.503 1.00 0.71 C ATOM 1169 OG SER A 76 2.889 7.502 -7.213 1.00 2.18 O ATOM 0 H SER A 76 -0.001 6.552 -6.621 1.00 0.64 H new ATOM 0 HA SER A 76 -0.044 9.033 -6.805 1.00 0.68 H new ATOM 0 HB2 SER A 76 2.310 9.191 -6.227 1.00 0.71 H new ATOM 0 HB3 SER A 76 1.687 7.688 -5.575 1.00 0.71 H new ATOM 0 HG SER A 76 3.370 8.113 -7.810 1.00 2.18 H new ATOM 1175 N THR A 77 0.306 10.249 -8.820 1.00 0.79 N ATOM 1176 CA THR A 77 0.463 11.132 -9.966 1.00 0.88 C ATOM 1177 C THR A 77 1.934 11.278 -10.342 1.00 0.88 C ATOM 1178 O THR A 77 2.292 11.221 -11.517 1.00 0.94 O ATOM 1179 CB THR A 77 -0.158 12.486 -9.612 1.00 1.04 C ATOM 1180 OG1 THR A 77 0.117 12.781 -8.256 1.00 1.08 O ATOM 1181 CG2 THR A 77 -1.677 12.438 -9.780 1.00 1.14 C ATOM 0 H THR A 77 -0.344 10.617 -8.125 1.00 0.79 H new ATOM 0 HA THR A 77 -0.044 10.712 -10.835 1.00 0.88 H new ATOM 0 HB THR A 77 0.263 13.243 -10.273 1.00 1.04 H new ATOM 0 HG1 THR A 77 -0.277 13.648 -8.023 1.00 1.08 H new ATOM 0 HG21 THR A 77 -2.102 13.409 -9.524 1.00 1.14 H new ATOM 0 HG22 THR A 77 -1.921 12.196 -10.814 1.00 1.14 H new ATOM 0 HG23 THR A 77 -2.092 11.675 -9.121 1.00 1.14 H new ATOM 1189 N ASP A 78 2.797 11.426 -9.335 1.00 0.86 N ATOM 1190 CA ASP A 78 4.222 11.273 -9.565 1.00 0.85 C ATOM 1191 C ASP A 78 4.512 9.813 -9.917 1.00 0.76 C ATOM 1192 O ASP A 78 4.564 8.941 -9.049 1.00 0.72 O ATOM 1193 CB ASP A 78 5.035 11.702 -8.341 1.00 0.95 C ATOM 1194 CG ASP A 78 6.495 11.299 -8.535 1.00 1.07 C ATOM 1195 OD1 ASP A 78 6.924 11.271 -9.712 1.00 1.50 O ATOM 1196 OD2 ASP A 78 7.144 10.926 -7.533 1.00 2.32 O ATOM 0 H ASP A 78 2.535 11.647 -8.374 1.00 0.86 H new ATOM 0 HA ASP A 78 4.518 11.919 -10.392 1.00 0.85 H new ATOM 0 HB2 ASP A 78 4.960 12.780 -8.200 1.00 0.95 H new ATOM 0 HB3 ASP A 78 4.634 11.234 -7.442 1.00 0.95 H new ATOM 1201 N HIS A 79 4.732 9.532 -11.201 1.00 0.80 N ATOM 1202 CA HIS A 79 5.019 8.173 -11.638 1.00 0.88 C ATOM 1203 C HIS A 79 6.281 7.619 -10.971 1.00 0.76 C ATOM 1204 O HIS A 79 6.442 6.399 -10.911 1.00 0.75 O ATOM 1205 CB HIS A 79 5.107 8.100 -13.168 1.00 1.09 C ATOM 1206 CG HIS A 79 4.737 6.742 -13.722 1.00 2.57 C ATOM 1207 ND1 HIS A 79 5.233 5.524 -13.294 1.00 4.11 N ATOM 1208 CD2 HIS A 79 3.844 6.506 -14.733 1.00 4.06 C ATOM 1209 CE1 HIS A 79 4.646 4.562 -14.034 1.00 5.71 C ATOM 1210 NE2 HIS A 79 3.801 5.136 -14.917 1.00 5.61 N ATOM 0 H HIS A 79 4.716 10.225 -11.950 1.00 0.80 H new ATOM 0 HA HIS A 79 4.191 7.539 -11.322 1.00 0.88 H new ATOM 0 HB2 HIS A 79 4.448 8.853 -13.600 1.00 1.09 H new ATOM 0 HB3 HIS A 79 6.122 8.348 -13.479 1.00 1.09 H new ATOM 0 HD1 HIS A 79 5.919 5.380 -12.553 1.00 4.11 H new ATOM 0 HD2 HIS A 79 3.281 7.247 -15.281 1.00 4.06 H new ATOM 0 HE1 HIS A 79 4.823 3.501 -13.936 1.00 5.71 H new ATOM 1219 N ALA A 80 7.187 8.477 -10.502 1.00 0.76 N ATOM 1220 CA ALA A 80 8.373 8.038 -9.791 1.00 0.74 C ATOM 1221 C ALA A 80 8.003 7.395 -8.462 1.00 0.66 C ATOM 1222 O ALA A 80 8.540 6.336 -8.154 1.00 0.63 O ATOM 1223 CB ALA A 80 9.311 9.207 -9.535 1.00 0.78 C ATOM 0 H ALA A 80 7.114 9.489 -10.607 1.00 0.76 H new ATOM 0 HA ALA A 80 8.877 7.301 -10.417 1.00 0.74 H new ATOM 0 HB1 ALA A 80 10.194 8.855 -9.001 1.00 0.78 H new ATOM 0 HB2 ALA A 80 9.613 9.646 -10.486 1.00 0.78 H new ATOM 0 HB3 ALA A 80 8.799 9.959 -8.935 1.00 0.78 H new ATOM 1229 N GLU A 81 7.111 8.006 -7.670 1.00 0.66 N ATOM 1230 CA GLU A 81 6.648 7.450 -6.396 1.00 0.61 C ATOM 1231 C GLU A 81 6.262 5.987 -6.578 1.00 0.52 C ATOM 1232 O GLU A 81 6.577 5.136 -5.744 1.00 0.50 O ATOM 1233 CB GLU A 81 5.479 8.255 -5.794 1.00 0.72 C ATOM 1234 CG GLU A 81 5.800 8.942 -4.458 1.00 0.94 C ATOM 1235 CD GLU A 81 4.521 9.382 -3.720 1.00 2.10 C ATOM 1236 OE1 GLU A 81 3.560 9.809 -4.395 1.00 3.25 O ATOM 1237 OE2 GLU A 81 4.489 9.273 -2.471 1.00 2.84 O ATOM 0 H GLU A 81 6.689 8.906 -7.899 1.00 0.66 H new ATOM 0 HA GLU A 81 7.473 7.519 -5.686 1.00 0.61 H new ATOM 0 HB2 GLU A 81 5.169 9.013 -6.513 1.00 0.72 H new ATOM 0 HB3 GLU A 81 4.630 7.586 -5.650 1.00 0.72 H new ATOM 0 HG2 GLU A 81 6.368 8.260 -3.826 1.00 0.94 H new ATOM 0 HG3 GLU A 81 6.433 9.811 -4.639 1.00 0.94 H new ATOM 1244 N ARG A 82 5.638 5.680 -7.716 1.00 0.48 N ATOM 1245 CA ARG A 82 5.195 4.321 -7.978 1.00 0.46 C ATOM 1246 C ARG A 82 6.407 3.410 -8.016 1.00 0.44 C ATOM 1247 O ARG A 82 6.463 2.408 -7.313 1.00 0.43 O ATOM 1248 CB ARG A 82 4.445 4.207 -9.311 1.00 0.43 C ATOM 1249 CG ARG A 82 3.168 5.014 -9.195 1.00 0.49 C ATOM 1250 CD ARG A 82 2.601 5.493 -10.519 1.00 0.54 C ATOM 1251 NE ARG A 82 1.509 4.634 -10.980 1.00 0.62 N ATOM 1252 CZ ARG A 82 0.607 4.966 -11.906 1.00 1.44 C ATOM 1253 NH1 ARG A 82 0.691 6.141 -12.532 1.00 2.65 N ATOM 1254 NH2 ARG A 82 -0.374 4.112 -12.202 1.00 1.49 N ATOM 0 H ARG A 82 5.432 6.348 -8.459 1.00 0.48 H new ATOM 0 HA ARG A 82 4.509 4.031 -7.182 1.00 0.46 H new ATOM 0 HB2 ARG A 82 5.061 4.582 -10.129 1.00 0.43 H new ATOM 0 HB3 ARG A 82 4.219 3.164 -9.534 1.00 0.43 H new ATOM 0 HG2 ARG A 82 2.415 4.408 -8.690 1.00 0.49 H new ATOM 0 HG3 ARG A 82 3.357 5.880 -8.561 1.00 0.49 H new ATOM 0 HD2 ARG A 82 2.240 6.516 -10.412 1.00 0.54 H new ATOM 0 HD3 ARG A 82 3.392 5.511 -11.269 1.00 0.54 H new ATOM 0 HE ARG A 82 1.431 3.708 -10.560 1.00 0.62 H new ATOM 0 HH11 ARG A 82 1.446 6.788 -12.303 1.00 2.65 H new ATOM 0 HH12 ARG A 82 0.000 6.393 -13.239 1.00 2.65 H new ATOM 0 HH21 ARG A 82 -0.430 3.214 -11.722 1.00 1.49 H new ATOM 0 HH22 ARG A 82 -1.068 4.357 -12.908 1.00 1.49 H new ATOM 1268 N LEU A 83 7.380 3.755 -8.863 1.00 0.46 N ATOM 1269 CA LEU A 83 8.615 3.003 -8.982 1.00 0.47 C ATOM 1270 C LEU A 83 9.456 3.052 -7.718 1.00 0.45 C ATOM 1271 O LEU A 83 10.309 2.190 -7.560 1.00 0.44 O ATOM 1272 CB LEU A 83 9.464 3.456 -10.175 1.00 0.55 C ATOM 1273 CG LEU A 83 9.000 2.915 -11.533 1.00 0.59 C ATOM 1274 CD1 LEU A 83 8.501 1.468 -11.482 1.00 0.57 C ATOM 1275 CD2 LEU A 83 7.897 3.781 -12.145 1.00 0.61 C ATOM 0 H LEU A 83 7.326 4.564 -9.482 1.00 0.46 H new ATOM 0 HA LEU A 83 8.303 1.972 -9.147 1.00 0.47 H new ATOM 0 HB2 LEU A 83 9.461 4.545 -10.213 1.00 0.55 H new ATOM 0 HB3 LEU A 83 10.495 3.145 -10.008 1.00 0.55 H new ATOM 0 HG LEU A 83 9.894 2.946 -12.156 1.00 0.59 H new ATOM 0 HD11 LEU A 83 8.190 1.155 -12.479 1.00 0.57 H new ATOM 0 HD12 LEU A 83 9.303 0.819 -11.132 1.00 0.57 H new ATOM 0 HD13 LEU A 83 7.654 1.399 -10.799 1.00 0.57 H new ATOM 0 HD21 LEU A 83 7.597 3.363 -13.106 1.00 0.61 H new ATOM 0 HD22 LEU A 83 7.038 3.803 -11.475 1.00 0.61 H new ATOM 0 HD23 LEU A 83 8.269 4.795 -12.291 1.00 0.61 H new ATOM 1287 N LYS A 84 9.262 4.000 -6.805 1.00 0.48 N ATOM 1288 CA LYS A 84 9.965 3.926 -5.530 1.00 0.46 C ATOM 1289 C LYS A 84 9.410 2.751 -4.747 1.00 0.38 C ATOM 1290 O LYS A 84 10.185 1.973 -4.199 1.00 0.40 O ATOM 1291 CB LYS A 84 9.850 5.251 -4.772 1.00 0.53 C ATOM 1292 CG LYS A 84 10.938 6.222 -5.253 1.00 0.70 C ATOM 1293 CD LYS A 84 10.407 7.653 -5.352 1.00 1.06 C ATOM 1294 CE LYS A 84 11.546 8.608 -5.717 1.00 0.97 C ATOM 1295 NZ LYS A 84 11.132 10.023 -5.589 1.00 1.57 N ATOM 0 H LYS A 84 8.644 4.804 -6.918 1.00 0.48 H new ATOM 0 HA LYS A 84 11.031 3.762 -5.688 1.00 0.46 H new ATOM 0 HB2 LYS A 84 8.864 5.687 -4.932 1.00 0.53 H new ATOM 0 HB3 LYS A 84 9.952 5.078 -3.701 1.00 0.53 H new ATOM 0 HG2 LYS A 84 11.783 6.193 -4.565 1.00 0.70 H new ATOM 0 HG3 LYS A 84 11.308 5.902 -6.227 1.00 0.70 H new ATOM 0 HD2 LYS A 84 9.620 7.707 -6.105 1.00 1.06 H new ATOM 0 HD3 LYS A 84 9.961 7.951 -4.403 1.00 1.06 H new ATOM 0 HE2 LYS A 84 12.402 8.419 -5.069 1.00 0.97 H new ATOM 0 HE3 LYS A 84 11.871 8.414 -6.739 1.00 0.97 H new ATOM 0 HZ1 LYS A 84 11.928 10.642 -5.844 1.00 1.57 H new ATOM 0 HZ2 LYS A 84 10.331 10.209 -6.225 1.00 1.57 H new ATOM 0 HZ3 LYS A 84 10.846 10.214 -4.607 1.00 1.57 H new ATOM 1309 N VAL A 85 8.088 2.579 -4.728 1.00 0.34 N ATOM 1310 CA VAL A 85 7.515 1.375 -4.151 1.00 0.28 C ATOM 1311 C VAL A 85 8.000 0.153 -4.916 1.00 0.26 C ATOM 1312 O VAL A 85 8.686 -0.663 -4.329 1.00 0.35 O ATOM 1313 CB VAL A 85 5.990 1.474 -4.021 1.00 0.29 C ATOM 1314 CG1 VAL A 85 5.375 0.188 -3.457 1.00 0.32 C ATOM 1315 CG2 VAL A 85 5.728 2.595 -3.026 1.00 0.37 C ATOM 0 H VAL A 85 7.411 3.246 -5.098 1.00 0.34 H new ATOM 0 HA VAL A 85 7.868 1.262 -3.126 1.00 0.28 H new ATOM 0 HB VAL A 85 5.549 1.649 -5.002 1.00 0.29 H new ATOM 0 HG11 VAL A 85 4.294 0.304 -3.382 1.00 0.32 H new ATOM 0 HG12 VAL A 85 5.606 -0.646 -4.119 1.00 0.32 H new ATOM 0 HG13 VAL A 85 5.788 -0.009 -2.468 1.00 0.32 H new ATOM 0 HG21 VAL A 85 4.653 2.716 -2.889 1.00 0.37 H new ATOM 0 HG22 VAL A 85 6.190 2.348 -2.070 1.00 0.37 H new ATOM 0 HG23 VAL A 85 6.153 3.525 -3.405 1.00 0.37 H new ATOM 1325 N GLN A 86 7.702 0.008 -6.205 1.00 0.37 N ATOM 1326 CA GLN A 86 8.053 -1.195 -6.958 1.00 0.38 C ATOM 1327 C GLN A 86 9.524 -1.577 -6.779 1.00 0.41 C ATOM 1328 O GLN A 86 9.841 -2.733 -6.530 1.00 0.47 O ATOM 1329 CB GLN A 86 7.712 -0.989 -8.450 1.00 0.49 C ATOM 1330 CG GLN A 86 6.603 -1.919 -8.951 1.00 0.67 C ATOM 1331 CD GLN A 86 7.121 -3.107 -9.754 1.00 1.26 C ATOM 1332 OE1 GLN A 86 7.676 -2.929 -10.831 1.00 1.55 O ATOM 1333 NE2 GLN A 86 6.933 -4.335 -9.281 1.00 2.34 N ATOM 0 H GLN A 86 7.214 0.715 -6.754 1.00 0.37 H new ATOM 0 HA GLN A 86 7.465 -2.025 -6.566 1.00 0.38 H new ATOM 0 HB2 GLN A 86 7.407 0.046 -8.607 1.00 0.49 H new ATOM 0 HB3 GLN A 86 8.610 -1.151 -9.047 1.00 0.49 H new ATOM 0 HG2 GLN A 86 6.036 -2.288 -8.096 1.00 0.67 H new ATOM 0 HG3 GLN A 86 5.912 -1.347 -9.569 1.00 0.67 H new ATOM 0 HE21 GLN A 86 6.469 -4.470 -8.383 1.00 2.34 H new ATOM 0 HE22 GLN A 86 7.252 -5.142 -9.817 1.00 2.34 H new ATOM 1342 N LYS A 87 10.436 -0.614 -6.883 1.00 0.43 N ATOM 1343 CA LYS A 87 11.853 -0.834 -6.679 1.00 0.49 C ATOM 1344 C LYS A 87 12.123 -1.375 -5.279 1.00 0.47 C ATOM 1345 O LYS A 87 12.798 -2.389 -5.126 1.00 0.54 O ATOM 1346 CB LYS A 87 12.585 0.488 -6.932 1.00 0.62 C ATOM 1347 CG LYS A 87 14.082 0.295 -6.730 1.00 0.79 C ATOM 1348 CD LYS A 87 14.871 1.529 -7.160 1.00 0.80 C ATOM 1349 CE LYS A 87 16.217 1.019 -7.668 1.00 1.83 C ATOM 1350 NZ LYS A 87 17.158 2.116 -7.972 1.00 2.13 N ATOM 0 H LYS A 87 10.202 0.351 -7.115 1.00 0.43 H new ATOM 0 HA LYS A 87 12.222 -1.586 -7.377 1.00 0.49 H new ATOM 0 HB2 LYS A 87 12.387 0.836 -7.946 1.00 0.62 H new ATOM 0 HB3 LYS A 87 12.213 1.256 -6.254 1.00 0.62 H new ATOM 0 HG2 LYS A 87 14.283 0.081 -5.680 1.00 0.79 H new ATOM 0 HG3 LYS A 87 14.418 -0.570 -7.302 1.00 0.79 H new ATOM 0 HD2 LYS A 87 14.342 2.076 -7.941 1.00 0.80 H new ATOM 0 HD3 LYS A 87 15.005 2.216 -6.324 1.00 0.80 H new ATOM 0 HE2 LYS A 87 16.659 0.362 -6.919 1.00 1.83 H new ATOM 0 HE3 LYS A 87 16.060 0.420 -8.565 1.00 1.83 H new ATOM 0 HZ1 LYS A 87 18.056 1.718 -8.313 1.00 2.13 H new ATOM 0 HZ2 LYS A 87 16.750 2.730 -8.706 1.00 2.13 H new ATOM 0 HZ3 LYS A 87 17.331 2.674 -7.111 1.00 2.13 H new ATOM 1364 N ASN A 88 11.630 -0.684 -4.255 1.00 0.41 N ATOM 1365 CA ASN A 88 11.918 -1.030 -2.869 1.00 0.38 C ATOM 1366 C ASN A 88 11.047 -2.194 -2.389 1.00 0.44 C ATOM 1367 O ASN A 88 11.208 -2.654 -1.262 1.00 0.75 O ATOM 1368 CB ASN A 88 11.683 0.193 -1.970 1.00 0.37 C ATOM 1369 CG ASN A 88 12.607 1.364 -2.293 1.00 0.46 C ATOM 1370 OD1 ASN A 88 13.520 1.260 -3.107 1.00 0.87 O ATOM 1371 ND2 ASN A 88 12.387 2.510 -1.661 1.00 0.91 N ATOM 0 H ASN A 88 11.022 0.128 -4.363 1.00 0.41 H new ATOM 0 HA ASN A 88 12.961 -1.340 -2.810 1.00 0.38 H new ATOM 0 HB2 ASN A 88 10.647 0.517 -2.072 1.00 0.37 H new ATOM 0 HB3 ASN A 88 11.825 -0.097 -0.929 1.00 0.37 H new ATOM 0 HD21 ASN A 88 12.980 3.318 -1.849 1.00 0.91 H new ATOM 0 HD22 ASN A 88 11.625 2.583 -0.987 1.00 0.91 H new ATOM 1378 N ALA A 89 10.079 -2.625 -3.200 1.00 0.33 N ATOM 1379 CA ALA A 89 8.973 -3.462 -2.786 1.00 0.35 C ATOM 1380 C ALA A 89 8.290 -4.057 -4.018 1.00 0.48 C ATOM 1381 O ALA A 89 7.105 -3.809 -4.265 1.00 0.52 O ATOM 1382 CB ALA A 89 7.976 -2.596 -2.023 1.00 0.37 C ATOM 0 H ALA A 89 10.051 -2.389 -4.192 1.00 0.33 H new ATOM 0 HA ALA A 89 9.333 -4.273 -2.153 1.00 0.35 H new ATOM 0 HB1 ALA A 89 7.133 -3.208 -1.702 1.00 0.37 H new ATOM 0 HB2 ALA A 89 8.464 -2.163 -1.150 1.00 0.37 H new ATOM 0 HB3 ALA A 89 7.617 -1.797 -2.672 1.00 0.37 H new ATOM 1388 N PRO A 90 9.012 -4.875 -4.792 1.00 0.64 N ATOM 1389 CA PRO A 90 8.522 -5.384 -6.063 1.00 0.83 C ATOM 1390 C PRO A 90 7.212 -6.138 -5.850 1.00 1.19 C ATOM 1391 O PRO A 90 6.261 -5.975 -6.616 1.00 2.58 O ATOM 1392 CB PRO A 90 9.670 -6.233 -6.628 1.00 0.96 C ATOM 1393 CG PRO A 90 10.555 -6.550 -5.418 1.00 0.90 C ATOM 1394 CD PRO A 90 10.361 -5.335 -4.517 1.00 0.71 C ATOM 0 HA PRO A 90 8.269 -4.606 -6.784 1.00 0.83 H new ATOM 0 HB2 PRO A 90 9.296 -7.145 -7.094 1.00 0.96 H new ATOM 0 HB3 PRO A 90 10.225 -5.689 -7.392 1.00 0.96 H new ATOM 0 HG2 PRO A 90 10.247 -7.471 -4.924 1.00 0.90 H new ATOM 0 HG3 PRO A 90 11.599 -6.676 -5.705 1.00 0.90 H new ATOM 0 HD2 PRO A 90 10.481 -5.599 -3.466 1.00 0.71 H new ATOM 0 HD3 PRO A 90 11.095 -4.560 -4.737 1.00 0.71 H new ATOM 1402 N LYS A 91 7.176 -6.915 -4.766 1.00 0.41 N ATOM 1403 CA LYS A 91 6.071 -7.756 -4.340 1.00 0.41 C ATOM 1404 C LYS A 91 4.903 -6.963 -3.744 1.00 0.39 C ATOM 1405 O LYS A 91 3.755 -7.258 -4.063 1.00 0.51 O ATOM 1406 CB LYS A 91 6.604 -8.856 -3.412 1.00 0.45 C ATOM 1407 CG LYS A 91 7.385 -8.342 -2.193 1.00 1.04 C ATOM 1408 CD LYS A 91 7.939 -9.513 -1.373 1.00 1.27 C ATOM 1409 CE LYS A 91 9.455 -9.670 -1.539 1.00 1.96 C ATOM 1410 NZ LYS A 91 10.078 -10.091 -0.268 1.00 2.32 N ATOM 0 H LYS A 91 7.969 -6.973 -4.127 1.00 0.41 H new ATOM 0 HA LYS A 91 5.637 -8.233 -5.219 1.00 0.41 H new ATOM 0 HB2 LYS A 91 5.764 -9.456 -3.062 1.00 0.45 H new ATOM 0 HB3 LYS A 91 7.250 -9.518 -3.989 1.00 0.45 H new ATOM 0 HG2 LYS A 91 8.204 -7.702 -2.522 1.00 1.04 H new ATOM 0 HG3 LYS A 91 6.734 -7.730 -1.569 1.00 1.04 H new ATOM 0 HD2 LYS A 91 7.704 -9.360 -0.320 1.00 1.27 H new ATOM 0 HD3 LYS A 91 7.444 -10.435 -1.679 1.00 1.27 H new ATOM 0 HE2 LYS A 91 9.667 -10.406 -2.315 1.00 1.96 H new ATOM 0 HE3 LYS A 91 9.890 -8.726 -1.868 1.00 1.96 H new ATOM 0 HZ1 LYS A 91 10.969 -10.589 -0.466 1.00 2.32 H new ATOM 0 HZ2 LYS A 91 10.272 -9.254 0.318 1.00 2.32 H new ATOM 0 HZ3 LYS A 91 9.432 -10.727 0.241 1.00 2.32 H new ATOM 1424 N THR A 92 5.143 -5.960 -2.894 1.00 0.32 N ATOM 1425 CA THR A 92 4.060 -5.174 -2.300 1.00 0.32 C ATOM 1426 C THR A 92 3.236 -4.516 -3.391 1.00 0.34 C ATOM 1427 O THR A 92 2.010 -4.566 -3.366 1.00 0.40 O ATOM 1428 CB THR A 92 4.637 -4.104 -1.371 1.00 0.28 C ATOM 1429 OG1 THR A 92 5.687 -4.693 -0.645 1.00 0.33 O ATOM 1430 CG2 THR A 92 3.619 -3.524 -0.382 1.00 0.36 C ATOM 0 H THR A 92 6.078 -5.674 -2.603 1.00 0.32 H new ATOM 0 HA THR A 92 3.419 -5.840 -1.722 1.00 0.32 H new ATOM 0 HB THR A 92 4.968 -3.273 -1.994 1.00 0.28 H new ATOM 0 HG1 THR A 92 5.467 -4.688 0.310 1.00 0.33 H new ATOM 0 HG21 THR A 92 4.104 -2.773 0.241 1.00 0.36 H new ATOM 0 HG22 THR A 92 2.798 -3.064 -0.932 1.00 0.36 H new ATOM 0 HG23 THR A 92 3.230 -4.323 0.250 1.00 0.36 H new ATOM 1438 N PHE A 93 3.909 -3.917 -4.372 1.00 0.34 N ATOM 1439 CA PHE A 93 3.196 -3.347 -5.504 1.00 0.40 C ATOM 1440 C PHE A 93 2.397 -4.419 -6.210 1.00 0.45 C ATOM 1441 O PHE A 93 1.228 -4.224 -6.537 1.00 0.48 O ATOM 1442 CB PHE A 93 4.191 -2.726 -6.477 1.00 0.44 C ATOM 1443 CG PHE A 93 3.633 -1.606 -7.339 1.00 0.62 C ATOM 1444 CD1 PHE A 93 2.648 -1.865 -8.312 1.00 1.79 C ATOM 1445 CD2 PHE A 93 4.093 -0.288 -7.156 1.00 1.60 C ATOM 1446 CE1 PHE A 93 2.105 -0.812 -9.069 1.00 1.92 C ATOM 1447 CE2 PHE A 93 3.545 0.765 -7.905 1.00 1.72 C ATOM 1448 CZ PHE A 93 2.550 0.505 -8.862 1.00 1.14 C ATOM 0 H PHE A 93 4.924 -3.817 -4.404 1.00 0.34 H new ATOM 0 HA PHE A 93 2.514 -2.578 -5.141 1.00 0.40 H new ATOM 0 HB2 PHE A 93 5.038 -2.340 -5.910 1.00 0.44 H new ATOM 0 HB3 PHE A 93 4.575 -3.510 -7.130 1.00 0.44 H new ATOM 0 HD1 PHE A 93 2.308 -2.877 -8.477 1.00 1.79 H new ATOM 0 HD2 PHE A 93 4.872 -0.086 -6.435 1.00 1.60 H new ATOM 0 HE1 PHE A 93 1.346 -1.015 -9.810 1.00 1.92 H new ATOM 0 HE2 PHE A 93 3.889 1.776 -7.745 1.00 1.72 H new ATOM 0 HZ PHE A 93 2.128 1.316 -9.438 1.00 1.14 H new ATOM 1458 N GLN A 94 3.047 -5.557 -6.447 1.00 0.49 N ATOM 1459 CA GLN A 94 2.421 -6.680 -7.113 1.00 0.58 C ATOM 1460 C GLN A 94 1.102 -7.055 -6.436 1.00 0.52 C ATOM 1461 O GLN A 94 0.184 -7.487 -7.119 1.00 0.55 O ATOM 1462 CB GLN A 94 3.377 -7.879 -7.154 1.00 0.75 C ATOM 1463 CG GLN A 94 3.435 -8.494 -8.554 1.00 1.05 C ATOM 1464 CD GLN A 94 4.349 -9.717 -8.591 1.00 1.19 C ATOM 1465 OE1 GLN A 94 5.122 -9.966 -7.674 1.00 1.39 O ATOM 1466 NE2 GLN A 94 4.280 -10.501 -9.658 1.00 1.60 N ATOM 0 H GLN A 94 4.018 -5.719 -6.181 1.00 0.49 H new ATOM 0 HA GLN A 94 2.195 -6.386 -8.138 1.00 0.58 H new ATOM 0 HB2 GLN A 94 4.375 -7.562 -6.852 1.00 0.75 H new ATOM 0 HB3 GLN A 94 3.051 -8.632 -6.437 1.00 0.75 H new ATOM 0 HG2 GLN A 94 2.431 -8.779 -8.869 1.00 1.05 H new ATOM 0 HG3 GLN A 94 3.793 -7.749 -9.265 1.00 1.05 H new ATOM 0 HE21 GLN A 94 3.631 -10.279 -10.413 1.00 1.60 H new ATOM 0 HE22 GLN A 94 4.876 -11.326 -9.724 1.00 1.60 H new ATOM 1475 N PHE A 95 1.004 -6.879 -5.115 1.00 0.48 N ATOM 1476 CA PHE A 95 -0.173 -7.224 -4.331 1.00 0.49 C ATOM 1477 C PHE A 95 -1.394 -6.474 -4.856 1.00 0.45 C ATOM 1478 O PHE A 95 -2.368 -7.081 -5.295 1.00 0.51 O ATOM 1479 CB PHE A 95 0.097 -6.903 -2.853 1.00 0.62 C ATOM 1480 CG PHE A 95 -0.809 -7.598 -1.859 1.00 0.75 C ATOM 1481 CD1 PHE A 95 -2.200 -7.382 -1.869 1.00 0.73 C ATOM 1482 CD2 PHE A 95 -0.244 -8.443 -0.889 1.00 1.06 C ATOM 1483 CE1 PHE A 95 -3.021 -8.037 -0.934 1.00 0.87 C ATOM 1484 CE2 PHE A 95 -1.060 -9.087 0.051 1.00 1.21 C ATOM 1485 CZ PHE A 95 -2.453 -8.895 0.025 1.00 1.06 C ATOM 0 H PHE A 95 1.759 -6.484 -4.555 1.00 0.48 H new ATOM 0 HA PHE A 95 -0.382 -8.290 -4.421 1.00 0.49 H new ATOM 0 HB2 PHE A 95 1.129 -7.168 -2.624 1.00 0.62 H new ATOM 0 HB3 PHE A 95 0.005 -5.826 -2.711 1.00 0.62 H new ATOM 0 HD1 PHE A 95 -2.637 -6.713 -2.595 1.00 0.73 H new ATOM 0 HD2 PHE A 95 0.825 -8.597 -0.868 1.00 1.06 H new ATOM 0 HE1 PHE A 95 -4.090 -7.881 -0.952 1.00 0.87 H new ATOM 0 HE2 PHE A 95 -0.618 -9.732 0.796 1.00 1.21 H new ATOM 0 HZ PHE A 95 -3.084 -9.404 0.738 1.00 1.06 H new ATOM 1495 N ILE A 96 -1.366 -5.143 -4.790 1.00 0.50 N ATOM 1496 CA ILE A 96 -2.485 -4.344 -5.261 1.00 0.65 C ATOM 1497 C ILE A 96 -2.665 -4.566 -6.761 1.00 0.63 C ATOM 1498 O ILE A 96 -3.790 -4.577 -7.242 1.00 0.79 O ATOM 1499 CB ILE A 96 -2.315 -2.858 -4.912 1.00 0.80 C ATOM 1500 CG1 ILE A 96 -2.471 -2.620 -3.400 1.00 1.11 C ATOM 1501 CG2 ILE A 96 -3.383 -2.031 -5.636 1.00 0.99 C ATOM 1502 CD1 ILE A 96 -1.118 -2.615 -2.704 1.00 0.78 C ATOM 0 H ILE A 96 -0.585 -4.603 -4.417 1.00 0.50 H new ATOM 0 HA ILE A 96 -3.391 -4.668 -4.749 1.00 0.65 H new ATOM 0 HB ILE A 96 -1.315 -2.557 -5.224 1.00 0.80 H new ATOM 0 HG12 ILE A 96 -2.975 -1.669 -3.229 1.00 1.11 H new ATOM 0 HG13 ILE A 96 -3.102 -3.398 -2.969 1.00 1.11 H new ATOM 0 HG21 ILE A 96 -3.259 -0.977 -5.386 1.00 0.99 H new ATOM 0 HG22 ILE A 96 -3.277 -2.163 -6.713 1.00 0.99 H new ATOM 0 HG23 ILE A 96 -4.373 -2.364 -5.325 1.00 0.99 H new ATOM 0 HD11 ILE A 96 -1.259 -2.445 -1.637 1.00 0.78 H new ATOM 0 HD12 ILE A 96 -0.627 -3.576 -2.857 1.00 0.78 H new ATOM 0 HD13 ILE A 96 -0.498 -1.821 -3.120 1.00 0.78 H new ATOM 1514 N ASN A 97 -1.569 -4.732 -7.505 1.00 0.54 N ATOM 1515 CA ASN A 97 -1.653 -4.938 -8.945 1.00 0.65 C ATOM 1516 C ASN A 97 -2.507 -6.173 -9.269 1.00 0.70 C ATOM 1517 O ASN A 97 -3.304 -6.158 -10.203 1.00 0.77 O ATOM 1518 CB ASN A 97 -0.239 -5.044 -9.536 1.00 0.70 C ATOM 1519 CG ASN A 97 -0.190 -4.605 -10.995 1.00 0.92 C ATOM 1520 OD1 ASN A 97 -1.062 -4.910 -11.792 1.00 2.11 O ATOM 1521 ND2 ASN A 97 0.837 -3.857 -11.380 1.00 1.91 N ATOM 0 H ASN A 97 -0.619 -4.727 -7.133 1.00 0.54 H new ATOM 0 HA ASN A 97 -2.147 -4.082 -9.404 1.00 0.65 H new ATOM 0 HB2 ASN A 97 0.445 -4.429 -8.950 1.00 0.70 H new ATOM 0 HB3 ASN A 97 0.110 -6.074 -9.456 1.00 0.70 H new ATOM 0 HD21 ASN A 97 0.899 -3.535 -12.346 1.00 1.91 H new ATOM 0 HD22 ASN A 97 1.564 -3.605 -10.710 1.00 1.91 H new ATOM 1528 N ASP A 98 -2.365 -7.231 -8.463 1.00 0.65 N ATOM 1529 CA ASP A 98 -3.123 -8.478 -8.566 1.00 0.72 C ATOM 1530 C ASP A 98 -4.614 -8.195 -8.460 1.00 0.84 C ATOM 1531 O ASP A 98 -5.434 -8.825 -9.126 1.00 1.06 O ATOM 1532 CB ASP A 98 -2.727 -9.431 -7.424 1.00 0.63 C ATOM 1533 CG ASP A 98 -2.716 -10.913 -7.804 1.00 0.94 C ATOM 1534 OD1 ASP A 98 -2.896 -11.224 -9.001 1.00 1.61 O ATOM 1535 OD2 ASP A 98 -2.475 -11.727 -6.881 1.00 2.19 O ATOM 0 H ASP A 98 -1.695 -7.240 -7.694 1.00 0.65 H new ATOM 0 HA ASP A 98 -2.899 -8.936 -9.530 1.00 0.72 H new ATOM 0 HB2 ASP A 98 -1.736 -9.154 -7.065 1.00 0.63 H new ATOM 0 HB3 ASP A 98 -3.418 -9.288 -6.593 1.00 0.63 H new