USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 438 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 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 47 HIS : no HE2:sc= 0.223 K(o=0.22,f=-3!) USER MOD Set 2.1: A 31 TYR OH : rot 180:sc= 0.222 USER MOD Set 2.2: A 63 SER OG : rot 66:sc= 1.06 USER MOD Single : A 10 GLN : amide:sc= -1.08 K(o=-1.1,f=-5.5!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 1.14 K(o=1.1,f=-0.11) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.59) USER MOD Single : A 50 SER OG : rot 180:sc= 0.0318 USER MOD Single : A 59 HIS : no HE2:sc= -0.554 X(o=-0.55,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.799 -5.122 1.555 1.00 1.16 N ATOM 158 CA GLN A 10 18.530 -3.955 2.390 1.00 1.03 C ATOM 159 C GLN A 10 17.242 -3.294 1.933 1.00 0.82 C ATOM 160 O GLN A 10 16.728 -2.373 2.572 1.00 0.75 O ATOM 161 CB GLN A 10 19.679 -2.931 2.398 1.00 1.41 C ATOM 162 CG GLN A 10 20.994 -3.452 2.964 1.00 2.13 C ATOM 163 CD GLN A 10 20.959 -3.687 4.463 1.00 2.70 C ATOM 164 OE1 GLN A 10 19.920 -4.020 5.037 1.00 3.22 O ATOM 165 NE2 GLN A 10 22.099 -3.503 5.109 1.00 3.25 N ATOM 0 HA GLN A 10 18.433 -4.311 3.416 1.00 1.03 H new ATOM 0 HB2 GLN A 10 19.849 -2.589 1.377 1.00 1.41 H new ATOM 0 HB3 GLN A 10 19.369 -2.062 2.978 1.00 1.41 H new ATOM 0 HG2 GLN A 10 21.251 -4.386 2.464 1.00 2.13 H new ATOM 0 HG3 GLN A 10 21.786 -2.740 2.735 1.00 2.13 H new ATOM 0 HE21 GLN A 10 22.937 -3.227 4.597 1.00 3.25 H new ATOM 0 HE22 GLN A 10 22.140 -3.637 6.119 1.00 3.25 H new ATOM 174 N THR A 11 16.705 -3.815 0.841 1.00 0.79 N ATOM 175 CA THR A 11 15.483 -3.298 0.248 1.00 0.66 C ATOM 176 C THR A 11 14.274 -3.837 0.997 1.00 0.52 C ATOM 177 O THR A 11 13.138 -3.429 0.755 1.00 0.46 O ATOM 178 CB THR A 11 15.410 -3.672 -1.253 1.00 0.82 C ATOM 179 OG1 THR A 11 16.580 -3.192 -1.926 1.00 0.98 O ATOM 180 CG2 THR A 11 14.173 -3.097 -1.929 1.00 0.80 C ATOM 0 H THR A 11 17.105 -4.609 0.341 1.00 0.79 H new ATOM 0 HA THR A 11 15.484 -2.211 0.327 1.00 0.66 H new ATOM 0 HB THR A 11 15.352 -4.759 -1.316 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.533 -3.431 -2.875 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.165 -3.386 -2.980 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.279 -3.483 -1.440 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.188 -2.010 -1.851 1.00 0.80 H new ATOM 188 N GLU A 12 14.522 -4.743 1.935 1.00 0.56 N ATOM 189 CA GLU A 12 13.476 -5.250 2.805 1.00 0.47 C ATOM 190 C GLU A 12 12.796 -4.116 3.537 1.00 0.37 C ATOM 191 O GLU A 12 11.601 -4.162 3.817 1.00 0.37 O ATOM 192 CB GLU A 12 14.051 -6.230 3.828 1.00 0.60 C ATOM 193 CG GLU A 12 14.860 -7.375 3.235 1.00 1.46 C ATOM 194 CD GLU A 12 16.267 -6.967 2.853 1.00 2.08 C ATOM 195 OE1 GLU A 12 17.132 -6.898 3.746 1.00 2.44 O ATOM 196 OE2 GLU A 12 16.518 -6.711 1.659 1.00 2.71 O ATOM 0 H GLU A 12 15.444 -5.141 2.111 1.00 0.56 H new ATOM 0 HA GLU A 12 12.747 -5.767 2.180 1.00 0.47 H new ATOM 0 HB2 GLU A 12 14.685 -5.678 4.522 1.00 0.60 H new ATOM 0 HB3 GLU A 12 13.230 -6.648 4.410 1.00 0.60 H new ATOM 0 HG2 GLU A 12 14.907 -8.191 3.956 1.00 1.46 H new ATOM 0 HG3 GLU A 12 14.346 -7.758 2.353 1.00 1.46 H new ATOM 203 N MET A 13 13.567 -3.086 3.789 1.00 0.45 N ATOM 204 CA MET A 13 13.103 -1.948 4.545 1.00 0.51 C ATOM 205 C MET A 13 12.259 -1.103 3.634 1.00 0.38 C ATOM 206 O MET A 13 11.195 -0.619 4.012 1.00 0.36 O ATOM 207 CB MET A 13 14.273 -1.131 5.095 1.00 0.71 C ATOM 208 CG MET A 13 15.051 -1.829 6.198 1.00 1.52 C ATOM 209 SD MET A 13 14.028 -2.182 7.640 1.00 2.46 S ATOM 210 CE MET A 13 15.223 -2.963 8.721 1.00 3.07 C ATOM 0 H MET A 13 14.535 -3.013 3.475 1.00 0.45 H new ATOM 0 HA MET A 13 12.521 -2.290 5.401 1.00 0.51 H new ATOM 0 HB2 MET A 13 14.954 -0.895 4.277 1.00 0.71 H new ATOM 0 HB3 MET A 13 13.893 -0.183 5.476 1.00 0.71 H new ATOM 0 HG2 MET A 13 15.466 -2.761 5.813 1.00 1.52 H new ATOM 0 HG3 MET A 13 15.893 -1.204 6.497 1.00 1.52 H new ATOM 0 HE1 MET A 13 14.740 -3.240 9.658 1.00 3.07 H new ATOM 0 HE2 MET A 13 15.620 -3.857 8.239 1.00 3.07 H new ATOM 0 HE3 MET A 13 16.038 -2.268 8.925 1.00 3.07 H new ATOM 220 N ASP A 14 12.756 -0.933 2.422 1.00 0.36 N ATOM 221 CA ASP A 14 12.021 -0.247 1.393 1.00 0.31 C ATOM 222 C ASP A 14 10.645 -0.884 1.188 1.00 0.22 C ATOM 223 O ASP A 14 9.619 -0.207 1.249 1.00 0.23 O ATOM 224 CB ASP A 14 12.814 -0.245 0.083 1.00 0.41 C ATOM 225 CG ASP A 14 14.130 0.494 0.187 1.00 0.60 C ATOM 226 OD1 ASP A 14 15.046 -0.016 0.860 1.00 1.43 O ATOM 227 OD2 ASP A 14 14.263 1.576 -0.426 1.00 1.02 O ATOM 0 H ASP A 14 13.675 -1.267 2.132 1.00 0.36 H new ATOM 0 HA ASP A 14 11.871 0.785 1.710 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.005 -1.274 -0.221 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.209 0.211 -0.700 1.00 0.41 H new ATOM 232 N LYS A 15 10.642 -2.196 0.966 1.00 0.19 N ATOM 233 CA LYS A 15 9.426 -2.977 0.768 1.00 0.21 C ATOM 234 C LYS A 15 8.436 -2.794 1.914 1.00 0.23 C ATOM 235 O LYS A 15 7.305 -2.390 1.680 1.00 0.25 O ATOM 236 CB LYS A 15 9.792 -4.460 0.635 1.00 0.26 C ATOM 237 CG LYS A 15 10.607 -4.780 -0.610 1.00 0.77 C ATOM 238 CD LYS A 15 11.207 -6.181 -0.558 1.00 0.95 C ATOM 239 CE LYS A 15 10.142 -7.255 -0.391 1.00 1.54 C ATOM 240 NZ LYS A 15 10.720 -8.624 -0.449 1.00 2.07 N ATOM 0 H LYS A 15 11.495 -2.753 0.918 1.00 0.19 H new ATOM 0 HA LYS A 15 8.944 -2.622 -0.143 1.00 0.21 H new ATOM 0 HB2 LYS A 15 10.356 -4.766 1.516 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.876 -5.051 0.621 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.972 -4.690 -1.491 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.407 -4.047 -0.718 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.769 -6.368 -1.473 1.00 0.95 H new ATOM 0 HD3 LYS A 15 11.915 -6.241 0.269 1.00 0.95 H new ATOM 0 HE2 LYS A 15 9.633 -7.116 0.563 1.00 1.54 H new ATOM 0 HE3 LYS A 15 9.390 -7.145 -1.172 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 9.962 -9.326 -0.331 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 11.184 -8.766 -1.369 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 11.419 -8.738 0.312 1.00 2.07 H new ATOM 254 N VAL A 16 8.853 -3.056 3.155 1.00 0.25 N ATOM 255 CA VAL A 16 7.948 -2.972 4.279 1.00 0.30 C ATOM 256 C VAL A 16 7.397 -1.563 4.454 1.00 0.31 C ATOM 257 O VAL A 16 6.219 -1.382 4.757 1.00 0.34 O ATOM 258 CB VAL A 16 8.621 -3.431 5.579 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.866 -4.933 5.560 1.00 1.38 C ATOM 260 CG2 VAL A 16 9.913 -2.678 5.847 1.00 1.07 C ATOM 0 H VAL A 16 9.807 -3.325 3.395 1.00 0.25 H new ATOM 0 HA VAL A 16 7.117 -3.643 4.061 1.00 0.30 H new ATOM 0 HB VAL A 16 7.937 -3.202 6.396 1.00 0.36 H new ATOM 0 HG11 VAL A 16 9.344 -5.236 6.492 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.915 -5.455 5.454 1.00 1.38 H new ATOM 0 HG13 VAL A 16 9.515 -5.185 4.721 1.00 1.38 H new ATOM 0 HG21 VAL A 16 10.356 -3.035 6.777 1.00 1.07 H new ATOM 0 HG22 VAL A 16 10.609 -2.846 5.026 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.702 -1.612 5.931 1.00 1.07 H new ATOM 270 N ASN A 17 8.249 -0.571 4.248 1.00 0.31 N ATOM 271 CA ASN A 17 7.826 0.820 4.328 1.00 0.33 C ATOM 272 C ASN A 17 6.812 1.156 3.242 1.00 0.31 C ATOM 273 O ASN A 17 5.780 1.764 3.529 1.00 0.33 O ATOM 274 CB ASN A 17 9.018 1.779 4.253 1.00 0.35 C ATOM 275 CG ASN A 17 9.670 2.002 5.607 1.00 0.44 C ATOM 276 OD1 ASN A 17 9.264 2.883 6.368 1.00 1.21 O ATOM 277 ND2 ASN A 17 10.692 1.221 5.915 1.00 1.03 N ATOM 0 H ASN A 17 9.236 -0.702 4.025 1.00 0.31 H new ATOM 0 HA ASN A 17 7.347 0.949 5.299 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.758 1.381 3.558 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.686 2.736 3.851 1.00 0.35 H new ATOM 0 HD21 ASN A 17 11.172 1.337 6.807 1.00 1.03 H new ATOM 0 HD22 ASN A 17 11.000 0.502 5.260 1.00 1.03 H new ATOM 284 N VAL A 18 7.078 0.763 1.993 1.00 0.27 N ATOM 285 CA VAL A 18 6.152 1.057 0.926 1.00 0.27 C ATOM 286 C VAL A 18 4.879 0.225 1.071 1.00 0.29 C ATOM 287 O VAL A 18 3.791 0.659 0.701 1.00 0.32 O ATOM 288 CB VAL A 18 6.783 0.884 -0.453 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.774 1.235 -1.533 1.00 0.29 C ATOM 290 CG2 VAL A 18 8.004 1.784 -0.564 1.00 0.27 C ATOM 0 H VAL A 18 7.914 0.251 1.711 1.00 0.27 H new ATOM 0 HA VAL A 18 5.881 2.109 1.010 1.00 0.27 H new ATOM 0 HB VAL A 18 7.088 -0.154 -0.586 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.232 1.109 -2.514 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.908 0.578 -1.450 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.456 2.271 -1.411 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.457 1.663 -1.548 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.704 2.823 -0.428 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.727 1.512 0.205 1.00 0.27 H new ATOM 300 N ASP A 19 5.028 -0.953 1.659 1.00 0.29 N ATOM 301 CA ASP A 19 3.900 -1.839 1.946 1.00 0.32 C ATOM 302 C ASP A 19 2.974 -1.191 2.967 1.00 0.33 C ATOM 303 O ASP A 19 1.768 -1.069 2.747 1.00 0.37 O ATOM 304 CB ASP A 19 4.422 -3.183 2.477 1.00 0.35 C ATOM 305 CG ASP A 19 3.326 -4.165 2.850 1.00 0.50 C ATOM 306 OD1 ASP A 19 2.773 -4.057 3.965 1.00 0.85 O ATOM 307 OD2 ASP A 19 3.043 -5.079 2.050 1.00 0.88 O ATOM 0 H ASP A 19 5.932 -1.325 1.952 1.00 0.29 H new ATOM 0 HA ASP A 19 3.337 -2.014 1.029 1.00 0.32 H new ATOM 0 HB2 ASP A 19 5.061 -3.638 1.720 1.00 0.35 H new ATOM 0 HB3 ASP A 19 5.045 -2.999 3.352 1.00 0.35 H new ATOM 312 N LEU A 20 3.563 -0.754 4.073 1.00 0.33 N ATOM 313 CA LEU A 20 2.816 -0.135 5.155 1.00 0.36 C ATOM 314 C LEU A 20 2.139 1.146 4.677 1.00 0.35 C ATOM 315 O LEU A 20 0.948 1.348 4.917 1.00 0.37 O ATOM 316 CB LEU A 20 3.755 0.141 6.341 1.00 0.38 C ATOM 317 CG LEU A 20 3.085 0.468 7.687 1.00 1.09 C ATOM 318 CD1 LEU A 20 2.579 1.906 7.727 1.00 1.86 C ATOM 319 CD2 LEU A 20 1.944 -0.500 7.966 1.00 1.85 C ATOM 0 H LEU A 20 4.567 -0.819 4.243 1.00 0.33 H new ATOM 0 HA LEU A 20 2.033 -0.817 5.485 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.393 -0.732 6.481 1.00 0.38 H new ATOM 0 HB3 LEU A 20 4.407 0.973 6.074 1.00 0.38 H new ATOM 0 HG LEU A 20 3.840 0.358 8.465 1.00 1.09 H new ATOM 0 HD11 LEU A 20 2.112 2.101 8.692 1.00 1.86 H new ATOM 0 HD12 LEU A 20 3.415 2.590 7.584 1.00 1.86 H new ATOM 0 HD13 LEU A 20 1.847 2.056 6.933 1.00 1.86 H new ATOM 0 HD21 LEU A 20 1.483 -0.253 8.922 1.00 1.85 H new ATOM 0 HD22 LEU A 20 1.200 -0.423 7.173 1.00 1.85 H new ATOM 0 HD23 LEU A 20 2.331 -1.518 8.003 1.00 1.85 H new ATOM 331 N ALA A 21 2.887 2.001 3.987 1.00 0.34 N ATOM 332 CA ALA A 21 2.342 3.258 3.494 1.00 0.36 C ATOM 333 C ALA A 21 1.213 3.013 2.506 1.00 0.34 C ATOM 334 O ALA A 21 0.160 3.646 2.585 1.00 0.35 O ATOM 335 CB ALA A 21 3.433 4.087 2.843 1.00 0.40 C ATOM 0 H ALA A 21 3.869 1.846 3.758 1.00 0.34 H new ATOM 0 HA ALA A 21 1.939 3.807 4.345 1.00 0.36 H new ATOM 0 HB1 ALA A 21 3.010 5.024 2.479 1.00 0.40 H new ATOM 0 HB2 ALA A 21 4.213 4.300 3.574 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.861 3.533 2.007 1.00 0.40 H new ATOM 341 N ALA A 22 1.426 2.083 1.582 1.00 0.33 N ATOM 342 CA ALA A 22 0.411 1.760 0.589 1.00 0.33 C ATOM 343 C ALA A 22 -0.801 1.109 1.238 1.00 0.30 C ATOM 344 O ALA A 22 -1.906 1.187 0.712 1.00 0.30 O ATOM 345 CB ALA A 22 0.972 0.856 -0.493 1.00 0.36 C ATOM 0 H ALA A 22 2.287 1.543 1.501 1.00 0.33 H new ATOM 0 HA ALA A 22 0.096 2.696 0.127 1.00 0.33 H new ATOM 0 HB1 ALA A 22 0.192 0.632 -1.220 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.801 1.358 -0.993 1.00 0.36 H new ATOM 0 HB3 ALA A 22 1.327 -0.072 -0.044 1.00 0.36 H new ATOM 351 N ALA A 23 -0.597 0.488 2.392 1.00 0.31 N ATOM 352 CA ALA A 23 -1.682 -0.143 3.116 1.00 0.30 C ATOM 353 C ALA A 23 -2.525 0.935 3.738 1.00 0.30 C ATOM 354 O ALA A 23 -3.762 0.936 3.653 1.00 0.27 O ATOM 355 CB ALA A 23 -1.131 -1.050 4.200 1.00 0.32 C ATOM 0 H ALA A 23 0.314 0.410 2.844 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.281 -0.746 2.433 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -1.956 -1.518 4.737 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.508 -1.822 3.747 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.532 -0.463 4.896 1.00 0.32 H new ATOM 361 N GLY A 24 -1.817 1.892 4.301 1.00 0.35 N ATOM 362 CA GLY A 24 -2.444 2.947 5.020 1.00 0.41 C ATOM 363 C GLY A 24 -3.214 3.856 4.095 1.00 0.39 C ATOM 364 O GLY A 24 -4.390 4.137 4.322 1.00 0.40 O ATOM 0 H GLY A 24 -0.799 1.948 4.266 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.118 2.530 5.768 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.690 3.524 5.556 1.00 0.41 H new ATOM 368 N VAL A 25 -2.551 4.289 3.027 1.00 0.40 N ATOM 369 CA VAL A 25 -3.175 5.151 2.040 1.00 0.43 C ATOM 370 C VAL A 25 -4.332 4.439 1.345 1.00 0.35 C ATOM 371 O VAL A 25 -5.374 5.042 1.119 1.00 0.34 O ATOM 372 CB VAL A 25 -2.169 5.648 0.981 1.00 0.58 C ATOM 373 CG1 VAL A 25 -2.885 6.473 -0.076 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.051 6.457 1.631 1.00 1.00 C ATOM 0 H VAL A 25 -1.579 4.054 2.826 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.555 6.017 2.582 1.00 0.43 H new ATOM 0 HB VAL A 25 -1.718 4.780 0.499 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -2.165 6.818 -0.818 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -3.643 5.860 -0.564 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -3.361 7.333 0.395 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -0.354 6.796 0.864 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.477 7.320 2.142 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -0.522 5.833 2.351 1.00 1.00 H new ATOM 384 N ALA A 26 -4.136 3.169 0.985 1.00 0.36 N ATOM 385 CA ALA A 26 -5.212 2.372 0.401 1.00 0.40 C ATOM 386 C ALA A 26 -6.502 2.501 1.199 1.00 0.37 C ATOM 387 O ALA A 26 -7.545 2.827 0.638 1.00 0.46 O ATOM 388 CB ALA A 26 -4.813 0.913 0.300 1.00 0.46 C ATOM 0 H ALA A 26 -3.249 2.675 1.087 1.00 0.36 H new ATOM 0 HA ALA A 26 -5.390 2.760 -0.602 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -5.631 0.341 -0.138 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -3.928 0.821 -0.330 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -4.592 0.526 1.295 1.00 0.46 H new ATOM 394 N PHE A 27 -6.437 2.263 2.505 1.00 0.32 N ATOM 395 CA PHE A 27 -7.625 2.404 3.343 1.00 0.39 C ATOM 396 C PHE A 27 -8.113 3.853 3.365 1.00 0.46 C ATOM 397 O PHE A 27 -9.302 4.117 3.197 1.00 0.70 O ATOM 398 CB PHE A 27 -7.357 1.907 4.766 1.00 0.43 C ATOM 399 CG PHE A 27 -7.252 0.413 4.861 1.00 0.54 C ATOM 400 CD1 PHE A 27 -8.314 -0.396 4.501 1.00 1.08 C ATOM 401 CD2 PHE A 27 -6.083 -0.180 5.310 1.00 1.03 C ATOM 402 CE1 PHE A 27 -8.214 -1.770 4.589 1.00 1.18 C ATOM 403 CE2 PHE A 27 -5.978 -1.553 5.400 1.00 1.17 C ATOM 404 CZ PHE A 27 -7.068 -2.352 5.035 1.00 0.93 C ATOM 0 H PHE A 27 -5.592 1.977 3.000 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.411 1.786 2.908 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.432 2.354 5.132 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -8.158 2.251 5.421 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -9.231 0.052 4.147 1.00 1.08 H new ATOM 0 HD2 PHE A 27 -5.245 0.439 5.593 1.00 1.03 H new ATOM 0 HE1 PHE A 27 -9.052 -2.388 4.302 1.00 1.18 H new ATOM 0 HE2 PHE A 27 -5.063 -2.007 5.749 1.00 1.17 H new ATOM 0 HZ PHE A 27 -6.999 -3.427 5.107 1.00 0.93 H new ATOM 414 N LYS A 28 -7.188 4.780 3.576 1.00 0.39 N ATOM 415 CA LYS A 28 -7.499 6.210 3.569 1.00 0.49 C ATOM 416 C LYS A 28 -8.278 6.617 2.319 1.00 0.53 C ATOM 417 O LYS A 28 -9.410 7.081 2.419 1.00 0.72 O ATOM 418 CB LYS A 28 -6.210 7.026 3.691 1.00 0.52 C ATOM 419 CG LYS A 28 -5.522 6.871 5.038 1.00 0.73 C ATOM 420 CD LYS A 28 -4.174 7.573 5.066 1.00 1.40 C ATOM 421 CE LYS A 28 -3.483 7.392 6.409 1.00 1.99 C ATOM 422 NZ LYS A 28 -2.128 8.006 6.429 1.00 2.26 N ATOM 0 H LYS A 28 -6.207 4.568 3.756 1.00 0.39 H new ATOM 0 HA LYS A 28 -8.137 6.418 4.428 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -5.521 6.723 2.903 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -6.439 8.079 3.527 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -6.161 7.279 5.822 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -5.385 5.812 5.257 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -3.540 7.178 4.272 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -4.311 8.636 4.866 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -4.094 7.838 7.194 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -3.402 6.329 6.634 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -1.694 7.859 7.363 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -1.535 7.563 5.698 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -2.206 9.026 6.240 1.00 2.26 H new ATOM 436 N GLU A 29 -7.681 6.438 1.152 1.00 0.51 N ATOM 437 CA GLU A 29 -8.305 6.807 -0.098 1.00 0.72 C ATOM 438 C GLU A 29 -9.635 6.087 -0.325 1.00 0.83 C ATOM 439 O GLU A 29 -10.634 6.714 -0.667 1.00 1.02 O ATOM 440 CB GLU A 29 -7.356 6.499 -1.245 1.00 0.85 C ATOM 441 CG GLU A 29 -7.795 7.137 -2.534 1.00 1.25 C ATOM 442 CD GLU A 29 -6.907 6.789 -3.704 1.00 1.49 C ATOM 443 OE1 GLU A 29 -6.684 5.582 -3.951 1.00 1.60 O ATOM 444 OE2 GLU A 29 -6.400 7.721 -4.361 1.00 2.07 O ATOM 0 H GLU A 29 -6.751 6.033 1.050 1.00 0.51 H new ATOM 0 HA GLU A 29 -8.519 7.875 -0.054 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -6.356 6.850 -0.991 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -7.291 5.419 -1.380 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -8.816 6.826 -2.756 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -7.812 8.220 -2.409 1.00 1.25 H new ATOM 451 N ARG A 30 -9.656 4.776 -0.127 1.00 0.75 N ATOM 452 CA ARG A 30 -10.855 3.994 -0.418 1.00 0.92 C ATOM 453 C ARG A 30 -11.989 4.325 0.552 1.00 1.01 C ATOM 454 O ARG A 30 -13.156 4.080 0.255 1.00 1.17 O ATOM 455 CB ARG A 30 -10.551 2.494 -0.381 1.00 0.95 C ATOM 456 CG ARG A 30 -9.546 2.039 -1.435 1.00 1.25 C ATOM 457 CD ARG A 30 -10.043 2.291 -2.852 1.00 1.86 C ATOM 458 NE ARG A 30 -9.206 3.256 -3.568 1.00 2.39 N ATOM 459 CZ ARG A 30 -9.386 3.609 -4.844 1.00 2.99 C ATOM 460 NH1 ARG A 30 -10.357 3.063 -5.568 1.00 3.23 N ATOM 461 NH2 ARG A 30 -8.584 4.498 -5.402 1.00 3.68 N ATOM 0 H ARG A 30 -8.868 4.235 0.229 1.00 0.75 H new ATOM 0 HA ARG A 30 -11.180 4.261 -1.423 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.169 2.235 0.606 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -11.481 1.942 -0.518 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -8.602 2.563 -1.284 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -9.344 0.976 -1.307 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -10.061 1.350 -3.402 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -11.069 2.659 -2.816 1.00 1.86 H new ATOM 0 HE ARG A 30 -8.434 3.687 -3.059 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -10.974 2.367 -5.151 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -10.485 3.340 -6.541 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -7.828 4.915 -4.859 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -8.721 4.768 -6.376 1.00 3.68 H new ATOM 475 N TYR A 31 -11.648 4.878 1.711 1.00 0.98 N ATOM 476 CA TYR A 31 -12.655 5.234 2.701 1.00 1.16 C ATOM 477 C TYR A 31 -12.809 6.734 2.860 1.00 1.45 C ATOM 478 O TYR A 31 -13.650 7.190 3.639 1.00 1.82 O ATOM 479 CB TYR A 31 -12.337 4.584 4.044 1.00 1.06 C ATOM 480 CG TYR A 31 -12.581 3.102 4.015 1.00 0.98 C ATOM 481 CD1 TYR A 31 -13.814 2.615 3.615 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.591 2.194 4.363 1.00 0.84 C ATOM 483 CE1 TYR A 31 -14.062 1.266 3.562 1.00 1.59 C ATOM 484 CE2 TYR A 31 -11.831 0.835 4.316 1.00 0.92 C ATOM 485 CZ TYR A 31 -13.068 0.377 3.912 1.00 1.15 C ATOM 486 OH TYR A 31 -13.310 -0.978 3.864 1.00 1.31 O ATOM 0 H TYR A 31 -10.688 5.088 1.986 1.00 0.98 H new ATOM 0 HA TYR A 31 -13.609 4.853 2.336 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.296 4.777 4.304 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -12.950 5.039 4.823 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -14.594 3.309 3.340 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.622 2.554 4.674 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -15.030 0.903 3.248 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -11.056 0.136 4.593 1.00 0.92 H new ATOM 0 HH TYR A 31 -12.505 -1.464 4.141 1.00 1.31 H new ATOM 496 N ASN A 32 -12.016 7.510 2.127 1.00 1.44 N ATOM 497 CA ASN A 32 -12.089 8.950 2.250 1.00 1.86 C ATOM 498 C ASN A 32 -11.372 9.673 1.109 1.00 1.63 C ATOM 499 O ASN A 32 -10.582 10.581 1.356 1.00 2.11 O ATOM 500 CB ASN A 32 -11.517 9.348 3.600 1.00 2.65 C ATOM 501 CG ASN A 32 -12.054 10.681 4.078 1.00 3.48 C ATOM 502 OD1 ASN A 32 -11.418 11.724 3.928 1.00 3.97 O ATOM 503 ND2 ASN A 32 -13.246 10.649 4.640 1.00 4.04 N ATOM 0 H ASN A 32 -11.329 7.168 1.455 1.00 1.44 H new ATOM 0 HA ASN A 32 -13.134 9.254 2.183 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -11.754 8.578 4.334 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -10.430 9.399 3.531 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -13.677 11.512 4.971 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -13.737 9.761 4.744 1.00 4.04 H new ATOM 510 N MET A 33 -11.555 9.136 -0.102 1.00 1.33 N ATOM 511 CA MET A 33 -11.377 9.839 -1.400 1.00 1.71 C ATOM 512 C MET A 33 -10.389 11.030 -1.407 1.00 1.41 C ATOM 513 O MET A 33 -9.365 10.933 -2.080 1.00 1.51 O ATOM 514 CB MET A 33 -12.732 10.243 -1.986 1.00 2.55 C ATOM 515 CG MET A 33 -13.514 9.070 -2.545 1.00 3.32 C ATOM 516 SD MET A 33 -15.057 9.572 -3.325 1.00 4.25 S ATOM 517 CE MET A 33 -15.560 8.026 -4.075 1.00 5.24 C ATOM 0 H MET A 33 -11.842 8.164 -0.222 1.00 1.33 H new ATOM 0 HA MET A 33 -10.894 9.100 -2.040 1.00 1.71 H new ATOM 0 HB2 MET A 33 -13.325 10.731 -1.212 1.00 2.55 H new ATOM 0 HB3 MET A 33 -12.575 10.977 -2.777 1.00 2.55 H new ATOM 0 HG2 MET A 33 -12.898 8.542 -3.273 1.00 3.32 H new ATOM 0 HG3 MET A 33 -13.730 8.366 -1.741 1.00 3.32 H new ATOM 0 HE1 MET A 33 -16.504 8.167 -4.601 1.00 5.24 H new ATOM 0 HE2 MET A 33 -14.797 7.699 -4.781 1.00 5.24 H new ATOM 0 HE3 MET A 33 -15.685 7.270 -3.300 1.00 5.24 H new ATOM 527 N PRO A 34 -10.684 12.189 -0.738 1.00 1.34 N ATOM 528 CA PRO A 34 -9.721 13.299 -0.592 1.00 1.43 C ATOM 529 C PRO A 34 -8.266 12.858 -0.351 1.00 1.29 C ATOM 530 O PRO A 34 -7.332 13.597 -0.673 1.00 1.91 O ATOM 531 CB PRO A 34 -10.257 14.039 0.625 1.00 1.79 C ATOM 532 CG PRO A 34 -11.734 13.895 0.519 1.00 1.69 C ATOM 533 CD PRO A 34 -11.987 12.554 -0.124 1.00 1.49 C ATOM 0 HA PRO A 34 -9.658 13.888 -1.507 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.880 13.606 1.552 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -9.958 15.087 0.618 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -12.201 13.948 1.503 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -12.160 14.699 -0.080 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -12.301 11.813 0.611 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -12.777 12.615 -0.873 1.00 1.49 H new ATOM 541 N VAL A 35 -8.074 11.682 0.241 1.00 0.78 N ATOM 542 CA VAL A 35 -6.740 11.102 0.355 1.00 0.60 C ATOM 543 C VAL A 35 -6.241 10.667 -1.020 1.00 0.73 C ATOM 544 O VAL A 35 -6.823 9.795 -1.654 1.00 1.16 O ATOM 545 CB VAL A 35 -6.706 9.913 1.343 1.00 0.70 C ATOM 546 CG1 VAL A 35 -5.376 9.183 1.247 1.00 1.25 C ATOM 547 CG2 VAL A 35 -6.946 10.403 2.762 1.00 1.38 C ATOM 0 H VAL A 35 -8.820 11.116 0.646 1.00 0.78 H new ATOM 0 HA VAL A 35 -6.078 11.871 0.753 1.00 0.60 H new ATOM 0 HB VAL A 35 -7.500 9.215 1.079 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -5.367 8.349 1.948 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -5.240 8.806 0.233 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -4.565 9.870 1.490 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -6.920 9.557 3.448 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -6.170 11.117 3.037 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -7.921 10.887 2.820 1.00 1.38 H new ATOM 557 N ILE A 36 -5.162 11.288 -1.478 1.00 0.73 N ATOM 558 CA ILE A 36 -4.698 11.095 -2.846 1.00 0.96 C ATOM 559 C ILE A 36 -3.517 10.126 -2.923 1.00 0.82 C ATOM 560 O ILE A 36 -2.377 10.496 -2.624 1.00 0.79 O ATOM 561 CB ILE A 36 -4.309 12.450 -3.490 1.00 1.32 C ATOM 562 CG1 ILE A 36 -5.534 13.355 -3.591 1.00 1.56 C ATOM 563 CG2 ILE A 36 -3.708 12.245 -4.872 1.00 1.57 C ATOM 564 CD1 ILE A 36 -5.216 14.772 -4.018 1.00 2.20 C ATOM 0 H ILE A 36 -4.593 11.928 -0.924 1.00 0.73 H new ATOM 0 HA ILE A 36 -5.527 10.656 -3.402 1.00 0.96 H new ATOM 0 HB ILE A 36 -3.561 12.923 -2.854 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -6.237 12.921 -4.302 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -6.035 13.381 -2.623 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -3.444 13.212 -5.301 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -2.814 11.627 -4.792 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -4.435 11.749 -5.515 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -6.137 15.353 -4.067 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -4.538 15.226 -3.295 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -4.743 14.759 -5.000 1.00 2.20 H new ATOM 576 N ALA A 37 -3.807 8.873 -3.278 1.00 0.82 N ATOM 577 CA ALA A 37 -2.769 7.871 -3.550 1.00 0.81 C ATOM 578 C ALA A 37 -1.688 8.385 -4.504 1.00 0.90 C ATOM 579 O ALA A 37 -0.512 8.051 -4.354 1.00 0.79 O ATOM 580 CB ALA A 37 -3.390 6.600 -4.102 1.00 1.04 C ATOM 0 H ALA A 37 -4.759 8.524 -3.385 1.00 0.82 H new ATOM 0 HA ALA A 37 -2.283 7.656 -2.599 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.607 5.868 -4.298 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -4.093 6.193 -3.375 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.916 6.825 -5.029 1.00 1.04 H new ATOM 586 N GLU A 38 -2.074 9.192 -5.483 1.00 1.18 N ATOM 587 CA GLU A 38 -1.101 9.790 -6.392 1.00 1.35 C ATOM 588 C GLU A 38 -0.088 10.645 -5.634 1.00 1.26 C ATOM 589 O GLU A 38 1.111 10.598 -5.907 1.00 1.29 O ATOM 590 CB GLU A 38 -1.806 10.638 -7.451 1.00 1.71 C ATOM 591 CG GLU A 38 -2.382 9.833 -8.598 1.00 2.03 C ATOM 592 CD GLU A 38 -1.304 9.161 -9.423 1.00 2.46 C ATOM 593 OE1 GLU A 38 -0.569 9.863 -10.140 1.00 2.71 O ATOM 594 OE2 GLU A 38 -1.182 7.918 -9.347 1.00 2.74 O ATOM 0 H GLU A 38 -3.044 9.447 -5.669 1.00 1.18 H new ATOM 0 HA GLU A 38 -0.566 8.978 -6.884 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -2.609 11.201 -6.976 1.00 1.71 H new ATOM 0 HB3 GLU A 38 -1.099 11.366 -7.850 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -3.060 9.076 -8.204 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -2.972 10.488 -9.239 1.00 2.03 H new ATOM 601 N ALA A 39 -0.571 11.412 -4.672 1.00 1.23 N ATOM 602 CA ALA A 39 0.281 12.340 -3.950 1.00 1.29 C ATOM 603 C ALA A 39 1.056 11.648 -2.840 1.00 1.09 C ATOM 604 O ALA A 39 2.189 12.030 -2.554 1.00 1.19 O ATOM 605 CB ALA A 39 -0.529 13.501 -3.399 1.00 1.45 C ATOM 0 H ALA A 39 -1.546 11.411 -4.373 1.00 1.23 H new ATOM 0 HA ALA A 39 1.009 12.733 -4.660 1.00 1.29 H new ATOM 0 HB1 ALA A 39 0.131 14.183 -2.862 1.00 1.45 H new ATOM 0 HB2 ALA A 39 -1.009 14.032 -4.221 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -1.291 13.122 -2.718 1.00 1.45 H new ATOM 611 N VAL A 40 0.471 10.650 -2.187 1.00 0.85 N ATOM 612 CA VAL A 40 1.224 9.846 -1.256 1.00 0.71 C ATOM 613 C VAL A 40 2.331 9.105 -1.994 1.00 0.63 C ATOM 614 O VAL A 40 3.374 8.801 -1.425 1.00 0.65 O ATOM 615 CB VAL A 40 0.312 8.862 -0.517 1.00 0.58 C ATOM 616 CG1 VAL A 40 -0.856 9.597 0.123 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.175 7.770 -1.444 1.00 0.98 C ATOM 0 H VAL A 40 -0.509 10.387 -2.289 1.00 0.85 H new ATOM 0 HA VAL A 40 1.673 10.503 -0.511 1.00 0.71 H new ATOM 0 HB VAL A 40 0.892 8.388 0.275 1.00 0.58 H new ATOM 0 HG11 VAL A 40 -1.494 8.883 0.644 1.00 1.14 H new ATOM 0 HG12 VAL A 40 -0.478 10.332 0.834 1.00 1.14 H new ATOM 0 HG13 VAL A 40 -1.434 10.104 -0.650 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -0.820 7.086 -0.893 1.00 0.98 H new ATOM 0 HG22 VAL A 40 -0.735 8.214 -2.267 1.00 0.98 H new ATOM 0 HG23 VAL A 40 0.679 7.222 -1.841 1.00 0.98 H new ATOM 627 N GLU A 41 2.102 8.834 -3.278 1.00 0.67 N ATOM 628 CA GLU A 41 3.148 8.301 -4.127 1.00 0.70 C ATOM 629 C GLU A 41 4.218 9.366 -4.318 1.00 0.78 C ATOM 630 O GLU A 41 5.410 9.067 -4.292 1.00 0.72 O ATOM 631 CB GLU A 41 2.604 7.869 -5.489 1.00 0.88 C ATOM 632 CG GLU A 41 3.611 7.079 -6.309 1.00 1.01 C ATOM 633 CD GLU A 41 3.476 7.317 -7.797 1.00 1.29 C ATOM 634 OE1 GLU A 41 2.517 6.786 -8.398 1.00 1.41 O ATOM 635 OE2 GLU A 41 4.307 8.044 -8.374 1.00 1.75 O ATOM 0 H GLU A 41 1.206 8.976 -3.744 1.00 0.67 H new ATOM 0 HA GLU A 41 3.569 7.419 -3.644 1.00 0.70 H new ATOM 0 HB2 GLU A 41 1.710 7.264 -5.341 1.00 0.88 H new ATOM 0 HB3 GLU A 41 2.301 8.753 -6.050 1.00 0.88 H new ATOM 0 HG2 GLU A 41 4.619 7.347 -5.993 1.00 1.01 H new ATOM 0 HG3 GLU A 41 3.485 6.016 -6.103 1.00 1.01 H new ATOM 642 N ARG A 42 3.781 10.613 -4.534 1.00 1.04 N ATOM 643 CA ARG A 42 4.694 11.750 -4.621 1.00 1.20 C ATOM 644 C ARG A 42 5.688 11.808 -3.459 1.00 1.08 C ATOM 645 O ARG A 42 6.857 12.139 -3.657 1.00 1.12 O ATOM 646 CB ARG A 42 3.930 13.075 -4.699 1.00 1.56 C ATOM 647 CG ARG A 42 3.739 13.583 -6.119 1.00 1.84 C ATOM 648 CD ARG A 42 2.993 12.575 -6.971 1.00 1.95 C ATOM 649 NE ARG A 42 2.868 12.999 -8.360 1.00 1.93 N ATOM 650 CZ ARG A 42 2.090 12.390 -9.251 1.00 2.25 C ATOM 651 NH1 ARG A 42 1.358 11.342 -8.890 1.00 2.86 N ATOM 652 NH2 ARG A 42 2.048 12.833 -10.501 1.00 2.43 N ATOM 0 H ARG A 42 2.797 10.856 -4.651 1.00 1.04 H new ATOM 0 HA ARG A 42 5.261 11.601 -5.540 1.00 1.20 H new ATOM 0 HB2 ARG A 42 2.953 12.950 -4.232 1.00 1.56 H new ATOM 0 HB3 ARG A 42 4.465 13.828 -4.121 1.00 1.56 H new ATOM 0 HG2 ARG A 42 3.189 14.524 -6.100 1.00 1.84 H new ATOM 0 HG3 ARG A 42 4.711 13.792 -6.566 1.00 1.84 H new ATOM 0 HD2 ARG A 42 3.512 11.617 -6.933 1.00 1.95 H new ATOM 0 HD3 ARG A 42 1.999 12.416 -6.553 1.00 1.95 H new ATOM 0 HE ARG A 42 3.408 13.809 -8.666 1.00 1.93 H new ATOM 0 HH11 ARG A 42 1.392 11.003 -7.929 1.00 2.86 H new ATOM 0 HH12 ARG A 42 0.762 10.876 -9.574 1.00 2.86 H new ATOM 0 HH21 ARG A 42 2.611 13.638 -10.776 1.00 2.43 H new ATOM 0 HH22 ARG A 42 1.453 12.369 -11.187 1.00 2.43 H new ATOM 666 N GLU A 43 5.238 11.491 -2.250 1.00 1.02 N ATOM 667 CA GLU A 43 6.090 11.629 -1.072 1.00 1.15 C ATOM 668 C GLU A 43 6.788 10.318 -0.702 1.00 1.03 C ATOM 669 O GLU A 43 7.675 10.309 0.155 1.00 1.43 O ATOM 670 CB GLU A 43 5.276 12.154 0.115 1.00 1.38 C ATOM 671 CG GLU A 43 4.078 11.289 0.471 1.00 1.70 C ATOM 672 CD GLU A 43 3.266 11.858 1.615 1.00 2.14 C ATOM 673 OE1 GLU A 43 2.425 12.749 1.369 1.00 2.63 O ATOM 674 OE2 GLU A 43 3.464 11.420 2.768 1.00 2.40 O ATOM 0 H GLU A 43 4.299 11.141 -2.059 1.00 1.02 H new ATOM 0 HA GLU A 43 6.870 12.349 -1.320 1.00 1.15 H new ATOM 0 HB2 GLU A 43 5.928 12.230 0.985 1.00 1.38 H new ATOM 0 HB3 GLU A 43 4.929 13.162 -0.112 1.00 1.38 H new ATOM 0 HG2 GLU A 43 3.439 11.183 -0.405 1.00 1.70 H new ATOM 0 HG3 GLU A 43 4.423 10.290 0.737 1.00 1.70 H new ATOM 681 N GLN A 44 6.399 9.219 -1.339 1.00 0.74 N ATOM 682 CA GLN A 44 6.997 7.918 -1.045 1.00 0.80 C ATOM 683 C GLN A 44 8.031 7.520 -2.098 1.00 0.65 C ATOM 684 O GLN A 44 7.985 7.987 -3.238 1.00 0.70 O ATOM 685 CB GLN A 44 5.917 6.837 -0.928 1.00 0.97 C ATOM 686 CG GLN A 44 5.096 6.940 0.347 1.00 1.65 C ATOM 687 CD GLN A 44 5.959 6.927 1.595 1.00 2.74 C ATOM 688 OE1 GLN A 44 6.372 7.974 2.093 1.00 3.44 O ATOM 689 NE2 GLN A 44 6.247 5.740 2.103 1.00 3.29 N ATOM 0 H GLN A 44 5.676 9.201 -2.059 1.00 0.74 H new ATOM 0 HA GLN A 44 7.511 8.007 -0.088 1.00 0.80 H new ATOM 0 HB2 GLN A 44 5.250 6.906 -1.787 1.00 0.97 H new ATOM 0 HB3 GLN A 44 6.390 5.856 -0.969 1.00 0.97 H new ATOM 0 HG2 GLN A 44 4.509 7.858 0.324 1.00 1.65 H new ATOM 0 HG3 GLN A 44 4.390 6.111 0.389 1.00 1.65 H new ATOM 0 HE21 GLN A 44 5.885 4.895 1.661 1.00 3.29 H new ATOM 0 HE22 GLN A 44 6.831 5.670 2.937 1.00 3.29 H new ATOM 698 N PRO A 45 8.987 6.657 -1.716 1.00 0.69 N ATOM 699 CA PRO A 45 10.065 6.209 -2.605 1.00 0.75 C ATOM 700 C PRO A 45 9.560 5.458 -3.837 1.00 0.63 C ATOM 701 O PRO A 45 8.700 4.580 -3.743 1.00 0.61 O ATOM 702 CB PRO A 45 10.899 5.270 -1.724 1.00 0.96 C ATOM 703 CG PRO A 45 9.999 4.879 -0.606 1.00 1.08 C ATOM 704 CD PRO A 45 9.104 6.057 -0.375 1.00 0.87 C ATOM 0 HA PRO A 45 10.620 7.058 -3.003 1.00 0.75 H new ATOM 0 HB2 PRO A 45 11.232 4.397 -2.285 1.00 0.96 H new ATOM 0 HB3 PRO A 45 11.793 5.770 -1.353 1.00 0.96 H new ATOM 0 HG2 PRO A 45 9.420 3.992 -0.862 1.00 1.08 H new ATOM 0 HG3 PRO A 45 10.570 4.639 0.291 1.00 1.08 H new ATOM 0 HD2 PRO A 45 8.133 5.755 0.017 1.00 0.87 H new ATOM 0 HD3 PRO A 45 9.534 6.755 0.343 1.00 0.87 H new ATOM 712 N GLU A 46 10.126 5.804 -4.988 1.00 0.63 N ATOM 713 CA GLU A 46 9.801 5.156 -6.254 1.00 0.62 C ATOM 714 C GLU A 46 10.306 3.714 -6.269 1.00 0.52 C ATOM 715 O GLU A 46 9.840 2.891 -7.056 1.00 0.54 O ATOM 716 CB GLU A 46 10.408 5.954 -7.411 1.00 0.73 C ATOM 717 CG GLU A 46 10.331 5.255 -8.756 1.00 0.80 C ATOM 718 CD GLU A 46 10.769 6.148 -9.899 1.00 1.16 C ATOM 719 OE1 GLU A 46 11.982 6.412 -10.020 1.00 1.48 O ATOM 720 OE2 GLU A 46 9.905 6.586 -10.682 1.00 1.64 O ATOM 0 H GLU A 46 10.824 6.543 -5.070 1.00 0.63 H new ATOM 0 HA GLU A 46 8.718 5.131 -6.371 1.00 0.62 H new ATOM 0 HB2 GLU A 46 9.897 6.914 -7.483 1.00 0.73 H new ATOM 0 HB3 GLU A 46 11.453 6.165 -7.183 1.00 0.73 H new ATOM 0 HG2 GLU A 46 10.958 4.363 -8.735 1.00 0.80 H new ATOM 0 HG3 GLU A 46 9.308 4.922 -8.931 1.00 0.80 H new ATOM 727 N HIS A 47 11.278 3.435 -5.405 1.00 0.48 N ATOM 728 CA HIS A 47 11.894 2.111 -5.301 1.00 0.47 C ATOM 729 C HIS A 47 10.839 0.995 -5.318 1.00 0.35 C ATOM 730 O HIS A 47 11.029 -0.037 -5.955 1.00 0.43 O ATOM 731 CB HIS A 47 12.724 2.037 -4.010 1.00 0.56 C ATOM 732 CG HIS A 47 13.747 0.936 -3.977 1.00 0.71 C ATOM 733 ND1 HIS A 47 14.722 0.850 -3.005 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.959 -0.113 -4.806 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.491 -0.193 -3.244 1.00 1.22 C ATOM 736 NE2 HIS A 47 15.050 -0.796 -4.329 1.00 0.95 N ATOM 0 H HIS A 47 11.663 4.120 -4.755 1.00 0.48 H new ATOM 0 HA HIS A 47 12.541 1.963 -6.166 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.233 2.990 -3.867 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.046 1.908 -3.166 1.00 0.56 H new ATOM 0 HD1 HIS A 47 14.831 1.494 -2.222 1.00 1.18 H new ATOM 0 HD2 HIS A 47 13.378 -0.366 -5.680 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.339 -0.501 -2.651 1.00 1.22 H new ATOM 745 N LEU A 48 9.731 1.208 -4.621 1.00 0.25 N ATOM 746 CA LEU A 48 8.633 0.244 -4.624 1.00 0.21 C ATOM 747 C LEU A 48 7.430 0.825 -5.360 1.00 0.27 C ATOM 748 O LEU A 48 6.342 0.870 -4.812 1.00 0.31 O ATOM 749 CB LEU A 48 8.186 -0.128 -3.198 1.00 0.26 C ATOM 750 CG LEU A 48 9.115 -1.004 -2.347 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.402 -2.318 -3.056 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.395 -0.263 -2.047 1.00 0.26 C ATOM 0 H LEU A 48 9.567 2.035 -4.048 1.00 0.25 H new ATOM 0 HA LEU A 48 9.000 -0.652 -5.124 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.012 0.799 -2.652 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.226 -0.638 -3.274 1.00 0.26 H new ATOM 0 HG LEU A 48 8.620 -1.231 -1.403 1.00 0.27 H new ATOM 0 HD11 LEU A 48 10.062 -2.928 -2.439 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.467 -2.852 -3.224 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.883 -2.117 -4.013 1.00 0.28 H new ATOM 0 HD21 LEU A 48 11.047 -0.893 -1.443 1.00 0.26 H new ATOM 0 HD22 LEU A 48 10.897 -0.011 -2.981 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.166 0.652 -1.500 1.00 0.26 H new ATOM 764 N ARG A 49 7.622 1.279 -6.589 1.00 0.31 N ATOM 765 CA ARG A 49 6.526 1.890 -7.348 1.00 0.41 C ATOM 766 C ARG A 49 5.454 0.855 -7.716 1.00 0.41 C ATOM 767 O ARG A 49 4.282 1.007 -7.368 1.00 0.43 O ATOM 768 CB ARG A 49 7.062 2.581 -8.611 1.00 0.54 C ATOM 769 CG ARG A 49 7.972 1.700 -9.454 1.00 1.23 C ATOM 770 CD ARG A 49 8.492 2.429 -10.678 1.00 1.31 C ATOM 771 NE ARG A 49 9.356 1.573 -11.485 1.00 1.89 N ATOM 772 CZ ARG A 49 10.043 1.995 -12.541 1.00 2.35 C ATOM 773 NH1 ARG A 49 9.983 3.267 -12.915 1.00 2.52 N ATOM 774 NH2 ARG A 49 10.792 1.137 -13.220 1.00 3.17 N ATOM 0 H ARG A 49 8.513 1.240 -7.083 1.00 0.31 H new ATOM 0 HA ARG A 49 6.060 2.641 -6.710 1.00 0.41 H new ATOM 0 HB2 ARG A 49 6.219 2.906 -9.221 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.609 3.478 -8.319 1.00 0.54 H new ATOM 0 HG2 ARG A 49 8.813 1.363 -8.848 1.00 1.23 H new ATOM 0 HG3 ARG A 49 7.427 0.809 -9.767 1.00 1.23 H new ATOM 0 HD2 ARG A 49 7.652 2.773 -11.282 1.00 1.31 H new ATOM 0 HD3 ARG A 49 9.045 3.316 -10.367 1.00 1.31 H new ATOM 0 HE ARG A 49 9.437 0.591 -11.222 1.00 1.89 H new ATOM 0 HH11 ARG A 49 9.407 3.926 -12.391 1.00 2.52 H new ATOM 0 HH12 ARG A 49 10.513 3.585 -13.727 1.00 2.52 H new ATOM 0 HH21 ARG A 49 10.838 0.160 -12.931 1.00 3.17 H new ATOM 0 HH22 ARG A 49 11.322 1.454 -14.032 1.00 3.17 H new ATOM 788 N SER A 50 5.872 -0.193 -8.419 1.00 0.42 N ATOM 789 CA SER A 50 4.986 -1.296 -8.774 1.00 0.44 C ATOM 790 C SER A 50 4.409 -1.933 -7.513 1.00 0.37 C ATOM 791 O SER A 50 3.250 -2.330 -7.466 1.00 0.36 O ATOM 792 CB SER A 50 5.769 -2.331 -9.578 1.00 0.48 C ATOM 793 OG SER A 50 6.666 -1.694 -10.474 1.00 1.37 O ATOM 0 H SER A 50 6.828 -0.301 -8.757 1.00 0.42 H new ATOM 0 HA SER A 50 4.161 -0.919 -9.378 1.00 0.44 H new ATOM 0 HB2 SER A 50 6.323 -2.981 -8.901 1.00 0.48 H new ATOM 0 HB3 SER A 50 5.079 -2.965 -10.135 1.00 0.48 H new ATOM 0 HG SER A 50 7.160 -2.373 -10.980 1.00 1.37 H new ATOM 799 N TRP A 51 5.246 -2.002 -6.494 1.00 0.33 N ATOM 800 CA TRP A 51 4.892 -2.562 -5.199 1.00 0.28 C ATOM 801 C TRP A 51 3.871 -1.690 -4.475 1.00 0.29 C ATOM 802 O TRP A 51 2.890 -2.207 -3.945 1.00 0.30 O ATOM 803 CB TRP A 51 6.194 -2.724 -4.408 1.00 0.25 C ATOM 804 CG TRP A 51 6.098 -2.942 -2.943 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.888 -2.047 -1.922 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.358 -4.178 -2.338 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.983 -2.693 -0.725 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.270 -4.005 -0.959 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.647 -5.423 -2.856 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.474 -5.040 -0.079 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.848 -6.455 -1.999 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.767 -6.269 -0.609 1.00 0.28 C ATOM 0 H TRP A 51 6.208 -1.665 -6.542 1.00 0.33 H new ATOM 0 HA TRP A 51 4.409 -3.532 -5.314 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.742 -3.564 -4.835 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.798 -1.832 -4.574 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.680 -0.995 -2.048 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.860 -2.266 0.193 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.712 -5.573 -3.923 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.406 -4.891 0.988 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 7.074 -7.435 -2.392 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.938 -7.106 0.051 1.00 0.28 H new ATOM 823 N PHE A 52 4.104 -0.378 -4.449 1.00 0.32 N ATOM 824 CA PHE A 52 3.129 0.563 -3.905 1.00 0.34 C ATOM 825 C PHE A 52 1.780 0.319 -4.559 1.00 0.35 C ATOM 826 O PHE A 52 0.768 0.178 -3.874 1.00 0.35 O ATOM 827 CB PHE A 52 3.570 2.016 -4.130 1.00 0.35 C ATOM 828 CG PHE A 52 2.783 3.014 -3.327 1.00 0.37 C ATOM 829 CD1 PHE A 52 3.160 3.330 -2.032 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.665 3.630 -3.863 1.00 0.44 C ATOM 831 CE1 PHE A 52 2.438 4.240 -1.286 1.00 0.41 C ATOM 832 CE2 PHE A 52 0.940 4.540 -3.121 1.00 0.47 C ATOM 833 CZ PHE A 52 1.326 4.844 -1.832 1.00 0.44 C ATOM 0 H PHE A 52 4.959 0.056 -4.798 1.00 0.32 H new ATOM 0 HA PHE A 52 3.053 0.403 -2.830 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.626 2.110 -3.877 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.473 2.257 -5.189 1.00 0.35 H new ATOM 0 HD1 PHE A 52 4.030 2.858 -1.600 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.357 3.396 -4.871 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.744 4.478 -0.278 1.00 0.41 H new ATOM 0 HE2 PHE A 52 0.070 5.015 -3.550 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.757 5.555 -1.251 1.00 0.44 H new ATOM 843 N ARG A 53 1.789 0.246 -5.891 1.00 0.38 N ATOM 844 CA ARG A 53 0.606 -0.149 -6.644 1.00 0.40 C ATOM 845 C ARG A 53 0.036 -1.439 -6.105 1.00 0.34 C ATOM 846 O ARG A 53 -1.112 -1.490 -5.699 1.00 0.31 O ATOM 847 CB ARG A 53 0.927 -0.376 -8.117 1.00 0.46 C ATOM 848 CG ARG A 53 0.759 0.853 -8.999 1.00 0.86 C ATOM 849 CD ARG A 53 0.974 0.511 -10.467 1.00 1.50 C ATOM 850 NE ARG A 53 0.915 1.693 -11.328 1.00 2.07 N ATOM 851 CZ ARG A 53 0.338 1.716 -12.532 1.00 2.80 C ATOM 852 NH1 ARG A 53 -0.305 0.647 -12.991 1.00 3.09 N ATOM 853 NH2 ARG A 53 0.387 2.823 -13.264 1.00 3.68 N ATOM 0 H ARG A 53 2.604 0.456 -6.467 1.00 0.38 H new ATOM 0 HA ARG A 53 -0.111 0.665 -6.541 1.00 0.40 H new ATOM 0 HB2 ARG A 53 1.955 -0.730 -8.201 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.285 -1.170 -8.497 1.00 0.46 H new ATOM 0 HG2 ARG A 53 -0.239 1.268 -8.862 1.00 0.86 H new ATOM 0 HG3 ARG A 53 1.469 1.622 -8.694 1.00 0.86 H new ATOM 0 HD2 ARG A 53 1.943 0.025 -10.586 1.00 1.50 H new ATOM 0 HD3 ARG A 53 0.217 -0.206 -10.785 1.00 1.50 H new ATOM 0 HE ARG A 53 1.342 2.554 -10.987 1.00 2.07 H new ATOM 0 HH11 ARG A 53 -0.360 -0.198 -12.423 1.00 3.09 H new ATOM 0 HH12 ARG A 53 -0.743 0.672 -13.912 1.00 3.09 H new ATOM 0 HH21 ARG A 53 0.864 3.651 -12.906 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -0.052 2.846 -14.184 1.00 3.68 H new ATOM 867 N GLU A 54 0.862 -2.471 -6.104 1.00 0.33 N ATOM 868 CA GLU A 54 0.419 -3.814 -5.785 1.00 0.31 C ATOM 869 C GLU A 54 -0.207 -3.904 -4.397 1.00 0.28 C ATOM 870 O GLU A 54 -1.164 -4.652 -4.180 1.00 0.28 O ATOM 871 CB GLU A 54 1.587 -4.794 -5.890 1.00 0.39 C ATOM 872 CG GLU A 54 1.950 -5.170 -7.314 1.00 1.11 C ATOM 873 CD GLU A 54 0.969 -6.148 -7.919 1.00 1.27 C ATOM 874 OE1 GLU A 54 -0.067 -5.711 -8.457 1.00 1.64 O ATOM 875 OE2 GLU A 54 1.229 -7.368 -7.855 1.00 1.70 O ATOM 0 H GLU A 54 1.856 -2.400 -6.324 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.351 -4.078 -6.510 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.460 -4.356 -5.407 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.338 -5.700 -5.338 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.986 -4.269 -7.927 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.949 -5.606 -7.329 1.00 1.11 H new ATOM 882 N ARG A 55 0.338 -3.157 -3.449 1.00 0.29 N ATOM 883 CA ARG A 55 -0.209 -3.141 -2.105 1.00 0.31 C ATOM 884 C ARG A 55 -1.560 -2.446 -2.121 1.00 0.28 C ATOM 885 O ARG A 55 -2.523 -2.930 -1.525 1.00 0.28 O ATOM 886 CB ARG A 55 0.745 -2.448 -1.132 1.00 0.42 C ATOM 887 CG ARG A 55 2.165 -3.010 -1.136 1.00 0.95 C ATOM 888 CD ARG A 55 2.219 -4.483 -0.749 1.00 1.13 C ATOM 889 NE ARG A 55 1.744 -5.373 -1.811 1.00 1.01 N ATOM 890 CZ ARG A 55 1.986 -6.685 -1.842 1.00 1.16 C ATOM 891 NH1 ARG A 55 2.702 -7.249 -0.873 1.00 1.83 N ATOM 892 NH2 ARG A 55 1.517 -7.429 -2.838 1.00 1.56 N ATOM 0 H ARG A 55 1.153 -2.559 -3.586 1.00 0.29 H new ATOM 0 HA ARG A 55 -0.337 -4.168 -1.762 1.00 0.31 H new ATOM 0 HB2 ARG A 55 0.786 -1.386 -1.376 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.338 -2.528 -0.124 1.00 0.42 H new ATOM 0 HG2 ARG A 55 2.598 -2.884 -2.128 1.00 0.95 H new ATOM 0 HG3 ARG A 55 2.780 -2.435 -0.444 1.00 0.95 H new ATOM 0 HD2 ARG A 55 3.245 -4.748 -0.493 1.00 1.13 H new ATOM 0 HD3 ARG A 55 1.616 -4.640 0.145 1.00 1.13 H new ATOM 0 HE ARG A 55 1.197 -4.967 -2.570 1.00 1.01 H new ATOM 0 HH11 ARG A 55 3.064 -6.679 -0.109 1.00 1.83 H new ATOM 0 HH12 ARG A 55 2.888 -8.252 -0.894 1.00 1.83 H new ATOM 0 HH21 ARG A 55 0.970 -6.998 -3.583 1.00 1.56 H new ATOM 0 HH22 ARG A 55 1.704 -8.431 -2.858 1.00 1.56 H new ATOM 906 N LEU A 56 -1.630 -1.323 -2.833 1.00 0.29 N ATOM 907 CA LEU A 56 -2.901 -0.647 -3.071 1.00 0.28 C ATOM 908 C LEU A 56 -3.881 -1.622 -3.712 1.00 0.26 C ATOM 909 O LEU A 56 -5.058 -1.656 -3.359 1.00 0.29 O ATOM 910 CB LEU A 56 -2.719 0.558 -4.002 1.00 0.31 C ATOM 911 CG LEU A 56 -1.809 1.678 -3.494 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.672 2.754 -4.557 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.355 2.270 -2.204 1.00 0.34 C ATOM 0 H LEU A 56 -0.822 -0.864 -3.254 1.00 0.29 H new ATOM 0 HA LEU A 56 -3.285 -0.295 -2.113 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.322 0.199 -4.952 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.702 0.983 -4.207 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.824 1.261 -3.284 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.023 3.549 -4.189 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.240 2.321 -5.459 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.655 3.166 -4.787 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -1.693 3.065 -1.860 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.350 2.678 -2.383 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.414 1.492 -1.443 1.00 0.34 H new ATOM 925 N ILE A 57 -3.362 -2.425 -4.639 1.00 0.25 N ATOM 926 CA ILE A 57 -4.136 -3.384 -5.390 1.00 0.26 C ATOM 927 C ILE A 57 -4.887 -4.351 -4.476 1.00 0.27 C ATOM 928 O ILE A 57 -6.110 -4.414 -4.513 1.00 0.32 O ATOM 929 CB ILE A 57 -3.209 -4.156 -6.346 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.733 -3.236 -7.474 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.895 -5.381 -6.909 1.00 0.34 C ATOM 932 CD1 ILE A 57 -3.846 -2.734 -8.367 1.00 0.99 C ATOM 0 H ILE A 57 -2.372 -2.419 -4.886 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.885 -2.840 -5.966 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.343 -4.496 -5.779 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.216 -2.381 -7.038 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -2.005 -3.771 -8.083 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -3.213 -5.904 -7.580 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -4.181 -6.045 -6.093 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.786 -5.078 -7.460 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.429 -2.089 -9.141 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.349 -3.581 -8.833 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -4.563 -2.169 -7.772 1.00 0.99 H new ATOM 944 N ALA A 58 -4.156 -5.069 -3.632 1.00 0.28 N ATOM 945 CA ALA A 58 -4.764 -6.066 -2.749 1.00 0.34 C ATOM 946 C ALA A 58 -5.544 -5.414 -1.607 1.00 0.40 C ATOM 947 O ALA A 58 -6.469 -6.013 -1.063 1.00 0.48 O ATOM 948 CB ALA A 58 -3.689 -6.992 -2.195 1.00 0.40 C ATOM 0 H ALA A 58 -3.144 -4.983 -3.538 1.00 0.28 H new ATOM 0 HA ALA A 58 -5.474 -6.646 -3.339 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -4.148 -7.731 -1.539 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -3.187 -7.500 -3.018 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.962 -6.408 -1.631 1.00 0.40 H new ATOM 954 N HIS A 59 -5.184 -4.187 -1.248 1.00 0.40 N ATOM 955 CA HIS A 59 -5.869 -3.496 -0.161 1.00 0.50 C ATOM 956 C HIS A 59 -7.204 -2.921 -0.620 1.00 0.55 C ATOM 957 O HIS A 59 -8.182 -2.960 0.126 1.00 0.65 O ATOM 958 CB HIS A 59 -4.989 -2.410 0.458 1.00 0.55 C ATOM 959 CG HIS A 59 -4.058 -2.936 1.504 1.00 0.64 C ATOM 960 ND1 HIS A 59 -4.432 -3.126 2.819 1.00 0.90 N ATOM 961 CD2 HIS A 59 -2.763 -3.323 1.426 1.00 0.73 C ATOM 962 CE1 HIS A 59 -3.409 -3.608 3.499 1.00 0.95 C ATOM 963 NE2 HIS A 59 -2.388 -3.737 2.677 1.00 0.82 N ATOM 0 H HIS A 59 -4.432 -3.656 -1.687 1.00 0.40 H new ATOM 0 HA HIS A 59 -6.073 -4.236 0.612 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -4.408 -1.929 -0.329 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -5.625 -1.642 0.899 1.00 0.55 H new ATOM 0 HD1 HIS A 59 -5.355 -2.925 3.205 1.00 0.90 H new ATOM 0 HD2 HIS A 59 -2.142 -3.308 0.543 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -3.409 -3.855 4.550 1.00 0.95 H new ATOM 972 N ARG A 60 -7.263 -2.400 -1.843 1.00 0.52 N ATOM 973 CA ARG A 60 -8.542 -1.985 -2.405 1.00 0.64 C ATOM 974 C ARG A 60 -9.345 -3.230 -2.733 1.00 0.65 C ATOM 975 O ARG A 60 -10.539 -3.287 -2.484 1.00 0.78 O ATOM 976 CB ARG A 60 -8.384 -1.090 -3.648 1.00 0.73 C ATOM 977 CG ARG A 60 -7.701 -1.753 -4.832 1.00 1.22 C ATOM 978 CD ARG A 60 -7.749 -0.875 -6.074 1.00 1.44 C ATOM 979 NE ARG A 60 -9.097 -0.792 -6.640 1.00 1.87 N ATOM 980 CZ ARG A 60 -9.466 0.090 -7.571 1.00 2.56 C ATOM 981 NH1 ARG A 60 -8.593 0.978 -8.034 1.00 2.86 N ATOM 982 NH2 ARG A 60 -10.705 0.083 -8.045 1.00 3.46 N ATOM 0 H ARG A 60 -6.457 -2.258 -2.452 1.00 0.52 H new ATOM 0 HA ARG A 60 -9.065 -1.378 -1.666 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -9.371 -0.750 -3.961 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -7.815 -0.203 -3.369 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -6.663 -1.969 -4.579 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -8.183 -2.708 -5.042 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -7.400 0.127 -5.823 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -7.065 -1.272 -6.824 1.00 1.44 H new ATOM 0 HE ARG A 60 -9.799 -1.450 -6.301 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -7.637 0.987 -7.678 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -8.879 1.651 -8.746 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -11.380 -0.598 -7.698 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -10.983 0.759 -8.757 1.00 3.46 H new ATOM 996 N LEU A 61 -8.652 -4.239 -3.249 1.00 0.58 N ATOM 997 CA LEU A 61 -9.237 -5.548 -3.510 1.00 0.67 C ATOM 998 C LEU A 61 -9.876 -6.115 -2.237 1.00 0.70 C ATOM 999 O LEU A 61 -10.908 -6.786 -2.290 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.136 -6.468 -4.065 1.00 0.70 C ATOM 1001 CG LEU A 61 -8.387 -7.974 -4.030 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -9.689 -8.335 -4.734 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -7.223 -8.709 -4.676 1.00 1.81 C ATOM 0 H LEU A 61 -7.665 -4.171 -3.499 1.00 0.58 H new ATOM 0 HA LEU A 61 -10.035 -5.469 -4.249 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -7.950 -6.183 -5.100 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -7.220 -6.267 -3.510 1.00 0.70 H new ATOM 0 HG LEU A 61 -8.473 -8.279 -2.987 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -9.839 -9.414 -4.692 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -10.521 -7.834 -4.240 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -9.640 -8.016 -5.775 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -7.410 -9.783 -4.647 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -7.119 -8.387 -5.712 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -6.305 -8.486 -4.133 1.00 1.81 H new ATOM 1015 N ALA A 62 -9.272 -5.823 -1.090 1.00 0.67 N ATOM 1016 CA ALA A 62 -9.836 -6.229 0.193 1.00 0.83 C ATOM 1017 C ALA A 62 -11.002 -5.325 0.603 1.00 0.94 C ATOM 1018 O ALA A 62 -12.018 -5.796 1.120 1.00 1.16 O ATOM 1019 CB ALA A 62 -8.760 -6.227 1.271 1.00 0.89 C ATOM 0 H ALA A 62 -8.394 -5.308 -1.022 1.00 0.67 H new ATOM 0 HA ALA A 62 -10.222 -7.242 0.081 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -9.197 -6.532 2.222 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -7.968 -6.923 0.996 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -8.344 -5.224 1.368 1.00 0.89 H new ATOM 1025 N SER A 63 -10.855 -4.031 0.349 1.00 0.87 N ATOM 1026 CA SER A 63 -11.832 -3.036 0.791 1.00 1.05 C ATOM 1027 C SER A 63 -13.114 -3.071 -0.047 1.00 1.16 C ATOM 1028 O SER A 63 -14.204 -2.857 0.478 1.00 1.33 O ATOM 1029 CB SER A 63 -11.204 -1.636 0.740 1.00 1.09 C ATOM 1030 OG SER A 63 -12.130 -0.637 1.126 1.00 1.62 O ATOM 0 H SER A 63 -10.064 -3.641 -0.164 1.00 0.87 H new ATOM 0 HA SER A 63 -12.111 -3.279 1.816 1.00 1.05 H new ATOM 0 HB2 SER A 63 -10.335 -1.602 1.397 1.00 1.09 H new ATOM 0 HB3 SER A 63 -10.848 -1.433 -0.270 1.00 1.09 H new ATOM 0 HG SER A 63 -12.365 -0.756 2.070 1.00 1.62 H new