USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot 120:sc= -1.89 USER MOD Set 1.2: A 40 CYS SG : rot -170:sc= 0.141 USER MOD Set 1.3: A 56 HIS : no HD1:sc= -0.308 K(o=-2.1,f=-3.1) USER MOD Set 2.1: A 10 CYS SG : rot 70:sc= 0.275 USER MOD Set 2.2: A 13 CYS SG : rot -62:sc= 0.0993 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.838 K(o=-3.5,f=-1.7) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -3.02! K(o=-3.5!,f=-0.71) USER MOD Single : A 7 HIS : no HD1:sc= -0.0341 X(o=-0.034,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0134 K(o=-0.013,f=-1) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 1:sc= 1.08 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 1.25 (180deg=0.961) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= 1.13 (180deg=1.02) USER MOD Single : A 39 MET CE :methyl -118:sc= 0 (180deg=-0.156) USER MOD Single : A 41 SER OG : rot -45:sc= 0.214 USER MOD Single : A 43 GLN : amide:sc=-0.00236 K(o=-0.0024,f=-0.91) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.33! K(o=-1.3!,f=-0.13) USER MOD Single : A 51 GLN : amide:sc= -0.438 K(o=-0.44,f=-3.9!) USER MOD Single : A 58 GLN : amide:sc= -0.99 K(o=-0.99,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 20.494 0.822 -1.949 1.00 0.00 N ATOM 87 CA HIS A 7 19.832 0.346 -3.114 1.00 0.00 C ATOM 88 C HIS A 7 18.552 -0.415 -2.769 1.00 0.00 C ATOM 89 O HIS A 7 17.832 -0.891 -3.648 1.00 0.00 O ATOM 90 CB HIS A 7 20.735 -0.454 -4.059 1.00 0.00 C ATOM 91 CG HIS A 7 21.832 0.331 -4.733 1.00 0.00 C ATOM 92 ND1 HIS A 7 23.049 -0.212 -5.095 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.858 1.615 -5.170 1.00 0.00 C ATOM 94 CE1 HIS A 7 23.756 0.726 -5.724 1.00 0.00 C ATOM 95 NE2 HIS A 7 23.082 1.858 -5.800 1.00 0.00 N ATOM 0 HA HIS A 7 19.549 1.239 -3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 7 21.190 -1.268 -3.495 1.00 0.00 H new ATOM 0 HB3 HIS A 7 20.112 -0.909 -4.829 1.00 0.00 H new ATOM 0 HD2 HIS A 7 21.061 2.334 -5.050 1.00 0.00 H new ATOM 0 HE1 HIS A 7 24.750 0.579 -6.120 1.00 0.00 H new ATOM 0 HE2 HIS A 7 23.390 2.730 -6.230 1.00 0.00 H new ATOM 103 N LYS A 8 18.288 -0.513 -1.492 1.00 0.00 N ATOM 104 CA LYS A 8 17.094 -1.142 -0.980 1.00 0.00 C ATOM 105 C LYS A 8 16.212 -0.109 -0.317 1.00 0.00 C ATOM 106 O LYS A 8 16.354 0.180 0.875 1.00 0.00 O ATOM 107 CB LYS A 8 17.389 -2.290 0.009 1.00 0.00 C ATOM 108 CG LYS A 8 17.579 -3.680 -0.601 1.00 0.00 C ATOM 109 CD LYS A 8 18.791 -3.801 -1.503 1.00 0.00 C ATOM 110 CE LYS A 8 18.878 -5.213 -2.054 1.00 0.00 C ATOM 111 NZ LYS A 8 20.039 -5.422 -2.938 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.906 -0.153 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 8 16.582 -1.585 -1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.289 -2.036 0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.571 -2.341 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.665 -4.409 0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.687 -3.939 -1.172 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.721 -3.084 -2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.697 -3.561 -0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.931 -5.917 -1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.965 -5.438 -2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.042 -6.404 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.980 -4.773 -3.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.915 -5.237 -2.409 1.00 0.00 H new ATOM 125 N LYS A 9 15.380 0.512 -1.100 1.00 0.00 N ATOM 126 CA LYS A 9 14.439 1.472 -0.588 1.00 0.00 C ATOM 127 C LYS A 9 13.064 1.272 -1.141 1.00 0.00 C ATOM 128 O LYS A 9 12.904 0.915 -2.310 1.00 0.00 O ATOM 129 CB LYS A 9 14.927 2.951 -0.710 1.00 0.00 C ATOM 130 CG LYS A 9 15.539 3.404 -2.047 1.00 0.00 C ATOM 131 CD LYS A 9 14.518 3.526 -3.164 1.00 0.00 C ATOM 132 CE LYS A 9 15.146 4.132 -4.407 1.00 0.00 C ATOM 133 NZ LYS A 9 14.184 4.232 -5.520 1.00 0.00 N1+ ATOM 0 H LYS A 9 15.332 0.370 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 9 14.376 1.278 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.079 3.601 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.667 3.123 0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.030 4.367 -1.906 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.310 2.694 -2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.111 2.543 -3.400 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.684 4.145 -2.834 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.532 5.124 -4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.996 3.524 -4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.654 4.651 -6.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.834 3.283 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.384 4.833 -5.235 1.00 0.00 H new ATOM 147 N CYS A 10 12.081 1.436 -0.276 1.00 0.00 N ATOM 148 CA CYS A 10 10.680 1.426 -0.660 1.00 0.00 C ATOM 149 C CYS A 10 10.514 2.519 -1.670 1.00 0.00 C ATOM 150 O CYS A 10 10.704 3.664 -1.345 1.00 0.00 O ATOM 151 CB CYS A 10 9.853 1.735 0.582 1.00 0.00 C ATOM 152 SG CYS A 10 8.038 1.957 0.426 1.00 0.00 S ATOM 0 H CYS A 10 12.233 1.581 0.722 1.00 0.00 H new ATOM 0 HA CYS A 10 10.363 0.468 -1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.023 0.930 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.257 2.645 1.025 1.00 0.00 H new ATOM 0 HG CYS A 10 7.483 0.814 0.153 1.00 0.00 H new ATOM 157 N PRO A 11 10.169 2.209 -2.902 1.00 0.00 N ATOM 158 CA PRO A 11 10.120 3.214 -3.961 1.00 0.00 C ATOM 159 C PRO A 11 8.917 4.156 -3.822 1.00 0.00 C ATOM 160 O PRO A 11 8.663 5.012 -4.672 1.00 0.00 O ATOM 161 CB PRO A 11 10.015 2.373 -5.233 1.00 0.00 C ATOM 162 CG PRO A 11 9.385 1.089 -4.804 1.00 0.00 C ATOM 163 CD PRO A 11 9.807 0.857 -3.388 1.00 0.00 C ATOM 0 HA PRO A 11 10.987 3.875 -3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.410 2.875 -5.988 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.997 2.202 -5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.299 1.146 -4.880 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.707 0.267 -5.444 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.002 0.422 -2.797 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.652 0.171 -3.330 1.00 0.00 H new ATOM 171 N LEU A 12 8.175 3.979 -2.760 1.00 0.00 N ATOM 172 CA LEU A 12 6.994 4.750 -2.530 1.00 0.00 C ATOM 173 C LEU A 12 7.235 5.828 -1.462 1.00 0.00 C ATOM 174 O LEU A 12 6.894 6.992 -1.664 1.00 0.00 O ATOM 175 CB LEU A 12 5.865 3.812 -2.123 1.00 0.00 C ATOM 176 CG LEU A 12 5.722 2.536 -2.985 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.547 1.718 -2.564 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.699 2.824 -4.489 1.00 0.00 C ATOM 0 H LEU A 12 8.378 3.294 -2.032 1.00 0.00 H new ATOM 0 HA LEU A 12 6.717 5.269 -3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.018 3.514 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.925 4.363 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 12 6.621 1.947 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.478 0.830 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.667 1.418 -1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.637 2.308 -2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.597 1.887 -5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.856 3.475 -4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.628 3.315 -4.780 1.00 0.00 H new ATOM 190 N CYS A 13 7.827 5.445 -0.325 1.00 0.00 N ATOM 191 CA CYS A 13 8.085 6.433 0.736 1.00 0.00 C ATOM 192 C CYS A 13 9.579 6.743 0.822 1.00 0.00 C ATOM 193 O CYS A 13 10.004 7.732 1.421 1.00 0.00 O ATOM 194 CB CYS A 13 7.581 5.922 2.092 1.00 0.00 C ATOM 195 SG CYS A 13 8.529 4.552 2.828 1.00 0.00 S ATOM 0 H CYS A 13 8.129 4.493 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 13 7.545 7.346 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.579 6.755 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.546 5.601 1.976 1.00 0.00 H new ATOM 0 HG CYS A 13 8.467 3.513 2.049 1.00 0.00 H new ATOM 200 N GLU A 14 10.341 5.896 0.186 1.00 0.00 N ATOM 201 CA GLU A 14 11.790 5.893 0.206 1.00 0.00 C ATOM 202 C GLU A 14 12.371 5.794 1.595 1.00 0.00 C ATOM 203 O GLU A 14 12.933 6.740 2.143 1.00 0.00 O ATOM 204 CB GLU A 14 12.441 6.953 -0.678 1.00 0.00 C ATOM 205 CG GLU A 14 12.125 6.750 -2.154 1.00 0.00 C ATOM 206 CD GLU A 14 12.885 7.681 -3.049 1.00 0.00 C ATOM 207 OE1 GLU A 14 12.422 8.816 -3.265 1.00 0.00 O ATOM 208 OE2 GLU A 14 13.952 7.290 -3.566 1.00 0.00 O1- ATOM 0 H GLU A 14 9.955 5.149 -0.391 1.00 0.00 H new ATOM 0 HA GLU A 14 12.069 4.958 -0.279 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.099 7.941 -0.368 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.521 6.930 -0.534 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.354 5.721 -2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.056 6.893 -2.314 1.00 0.00 H new ATOM 215 N LEU A 15 12.123 4.655 2.185 1.00 0.00 N ATOM 216 CA LEU A 15 12.661 4.291 3.457 1.00 0.00 C ATOM 217 C LEU A 15 13.786 3.325 3.173 1.00 0.00 C ATOM 218 O LEU A 15 13.653 2.462 2.293 1.00 0.00 O ATOM 219 CB LEU A 15 11.546 3.671 4.345 1.00 0.00 C ATOM 220 CG LEU A 15 11.884 3.334 5.815 1.00 0.00 C ATOM 221 CD1 LEU A 15 10.612 3.258 6.625 1.00 0.00 C ATOM 222 CD2 LEU A 15 12.600 1.997 5.927 1.00 0.00 C ATOM 0 H LEU A 15 11.523 3.938 1.777 1.00 0.00 H new ATOM 0 HA LEU A 15 13.042 5.148 4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.701 4.360 4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.208 2.754 3.863 1.00 0.00 H new ATOM 0 HG LEU A 15 12.537 4.121 6.192 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.854 3.020 7.661 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.097 4.218 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.966 2.481 6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.823 1.790 6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.962 1.208 5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.529 2.033 5.358 1.00 0.00 H new ATOM 234 N MET A 16 14.867 3.483 3.882 1.00 0.00 N ATOM 235 CA MET A 16 16.086 2.765 3.643 1.00 0.00 C ATOM 236 C MET A 16 16.106 1.432 4.388 1.00 0.00 C ATOM 237 O MET A 16 15.865 1.379 5.594 1.00 0.00 O ATOM 238 CB MET A 16 17.235 3.655 4.100 1.00 0.00 C ATOM 239 CG MET A 16 18.604 3.096 3.860 1.00 0.00 C ATOM 240 SD MET A 16 19.898 4.251 4.370 1.00 0.00 S ATOM 241 CE MET A 16 21.365 3.308 3.978 1.00 0.00 C ATOM 0 H MET A 16 14.926 4.134 4.665 1.00 0.00 H new ATOM 0 HA MET A 16 16.177 2.530 2.583 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.156 4.615 3.589 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.121 3.851 5.166 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.716 2.160 4.407 1.00 0.00 H new ATOM 0 HG3 MET A 16 18.721 2.863 2.802 1.00 0.00 H new ATOM 0 HE1 MET A 16 22.251 3.889 4.237 1.00 0.00 H new ATOM 0 HE2 MET A 16 21.362 2.378 4.546 1.00 0.00 H new ATOM 0 HE3 MET A 16 21.378 3.082 2.912 1.00 0.00 H new ATOM 251 N PHE A 17 16.372 0.376 3.669 1.00 0.00 N ATOM 252 CA PHE A 17 16.469 -0.948 4.242 1.00 0.00 C ATOM 253 C PHE A 17 17.900 -1.451 4.094 1.00 0.00 C ATOM 254 O PHE A 17 18.661 -0.915 3.275 1.00 0.00 O ATOM 255 CB PHE A 17 15.514 -1.919 3.530 1.00 0.00 C ATOM 256 CG PHE A 17 14.066 -1.582 3.668 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.359 -1.962 4.795 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.411 -0.891 2.670 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.022 -1.655 4.921 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.078 -0.582 2.790 1.00 0.00 C ATOM 261 CZ PHE A 17 11.382 -0.964 3.916 1.00 0.00 C ATOM 0 H PHE A 17 16.529 0.405 2.662 1.00 0.00 H new ATOM 0 HA PHE A 17 16.193 -0.897 5.295 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.768 -1.945 2.470 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.679 -2.923 3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.860 -2.504 5.583 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.952 -0.590 1.785 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.478 -1.955 5.804 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.576 -0.040 2.002 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.334 -0.721 4.011 1.00 0.00 H new ATOM 271 N PRO A 18 18.317 -2.440 4.915 1.00 0.00 N ATOM 272 CA PRO A 18 19.642 -3.070 4.796 1.00 0.00 C ATOM 273 C PRO A 18 19.825 -3.741 3.420 1.00 0.00 C ATOM 274 O PRO A 18 18.853 -4.203 2.816 1.00 0.00 O ATOM 275 CB PRO A 18 19.632 -4.135 5.906 1.00 0.00 C ATOM 276 CG PRO A 18 18.608 -3.668 6.873 1.00 0.00 C ATOM 277 CD PRO A 18 17.553 -2.998 6.051 1.00 0.00 C ATOM 0 HA PRO A 18 20.454 -2.349 4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 18 19.381 -5.118 5.508 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.610 -4.223 6.378 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.193 -4.503 7.438 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.039 -2.976 7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 18 16.793 -3.704 5.717 1.00 0.00 H new ATOM 0 HD3 PRO A 18 17.039 -2.218 6.613 1.00 0.00 H new ATOM 285 N PRO A 19 21.066 -3.800 2.899 1.00 0.00 N ATOM 286 CA PRO A 19 21.347 -4.416 1.592 1.00 0.00 C ATOM 287 C PRO A 19 20.935 -5.877 1.524 1.00 0.00 C ATOM 288 O PRO A 19 20.481 -6.363 0.480 1.00 0.00 O ATOM 289 CB PRO A 19 22.865 -4.257 1.419 1.00 0.00 C ATOM 290 CG PRO A 19 23.390 -3.963 2.785 1.00 0.00 C ATOM 291 CD PRO A 19 22.287 -3.257 3.522 1.00 0.00 C ATOM 0 HA PRO A 19 20.775 -3.938 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.312 -5.165 1.013 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.099 -3.449 0.726 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.673 -4.882 3.298 1.00 0.00 H new ATOM 0 HG3 PRO A 19 24.282 -3.339 2.732 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.320 -3.464 4.592 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.352 -2.175 3.405 1.00 0.00 H new ATOM 299 N ASN A 20 21.020 -6.563 2.632 1.00 0.00 N ATOM 300 CA ASN A 20 20.692 -7.966 2.640 1.00 0.00 C ATOM 301 C ASN A 20 19.300 -8.221 3.179 1.00 0.00 C ATOM 302 O ASN A 20 18.964 -9.354 3.548 1.00 0.00 O ATOM 303 CB ASN A 20 21.731 -8.796 3.393 1.00 0.00 C ATOM 304 CG ASN A 20 23.078 -8.813 2.707 1.00 0.00 C ATOM 305 OD1 ASN A 20 23.161 -8.757 1.488 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.135 -8.872 3.470 1.00 0.00 N ATOM 0 H ASN A 20 21.310 -6.180 3.532 1.00 0.00 H new ATOM 0 HA ASN A 20 20.706 -8.290 1.599 1.00 0.00 H new ATOM 0 HB2 ASN A 20 21.847 -8.397 4.401 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.368 -9.819 3.495 1.00 0.00 H new ATOM 0 HD21 ASN A 20 25.066 -8.872 3.053 1.00 0.00 H new ATOM 0 HD22 ASN A 20 24.030 -8.918 4.484 1.00 0.00 H new ATOM 313 N TYR A 21 18.469 -7.185 3.199 1.00 0.00 N ATOM 314 CA TYR A 21 17.138 -7.309 3.610 1.00 0.00 C ATOM 315 C TYR A 21 16.388 -8.119 2.589 1.00 0.00 C ATOM 316 O TYR A 21 16.713 -8.116 1.387 1.00 0.00 O ATOM 317 CB TYR A 21 16.542 -5.927 3.786 1.00 0.00 C ATOM 318 CG TYR A 21 15.144 -5.872 4.284 1.00 0.00 C ATOM 319 CD1 TYR A 21 14.885 -6.004 5.621 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.099 -5.676 3.424 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.594 -5.943 6.109 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.797 -5.614 3.887 1.00 0.00 C ATOM 323 CZ TYR A 21 12.550 -5.748 5.233 1.00 0.00 C ATOM 324 OH TYR A 21 11.253 -5.689 5.706 1.00 0.00 O ATOM 0 H TYR A 21 18.735 -6.240 2.921 1.00 0.00 H new ATOM 0 HA TYR A 21 17.071 -7.825 4.568 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.173 -5.368 4.476 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.584 -5.412 2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.705 -6.159 6.307 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.293 -5.568 2.367 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.406 -6.047 7.167 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.981 -5.462 3.197 1.00 0.00 H new ATOM 0 HH TYR A 21 10.638 -5.546 4.957 1.00 0.00 H new ATOM 334 N ASP A 22 15.428 -8.795 3.069 1.00 0.00 N ATOM 335 CA ASP A 22 14.651 -9.715 2.294 1.00 0.00 C ATOM 336 C ASP A 22 13.777 -8.998 1.329 1.00 0.00 C ATOM 337 O ASP A 22 13.003 -8.118 1.689 1.00 0.00 O ATOM 338 CB ASP A 22 13.770 -10.568 3.151 1.00 0.00 C ATOM 339 CG ASP A 22 13.087 -11.644 2.354 1.00 0.00 C ATOM 340 OD1 ASP A 22 13.735 -12.665 2.019 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 11.924 -11.475 2.010 1.00 0.00 O ATOM 0 H ASP A 22 15.137 -8.734 4.045 1.00 0.00 H new ATOM 0 HA ASP A 22 15.369 -10.343 1.768 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.365 -11.024 3.942 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.020 -9.943 3.636 1.00 0.00 H new ATOM 346 N GLN A 23 13.875 -9.423 0.141 1.00 0.00 N ATOM 347 CA GLN A 23 13.140 -8.893 -0.959 1.00 0.00 C ATOM 348 C GLN A 23 11.639 -9.102 -0.832 1.00 0.00 C ATOM 349 O GLN A 23 10.868 -8.192 -1.095 1.00 0.00 O ATOM 350 CB GLN A 23 13.640 -9.487 -2.241 1.00 0.00 C ATOM 351 CG GLN A 23 14.959 -8.921 -2.713 1.00 0.00 C ATOM 352 CD GLN A 23 15.344 -9.444 -4.072 1.00 0.00 C ATOM 353 OE1 GLN A 23 16.027 -10.460 -4.199 1.00 0.00 O ATOM 354 NE2 GLN A 23 14.900 -8.772 -5.098 1.00 0.00 N ATOM 0 H GLN A 23 14.497 -10.188 -0.121 1.00 0.00 H new ATOM 0 HA GLN A 23 13.304 -7.815 -0.959 1.00 0.00 H new ATOM 0 HB2 GLN A 23 13.745 -10.564 -2.113 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.891 -9.330 -3.017 1.00 0.00 H new ATOM 0 HG2 GLN A 23 14.895 -7.833 -2.748 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.739 -9.171 -1.994 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.336 -7.934 -4.954 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.116 -9.084 -6.045 1.00 0.00 H new ATOM 363 N SER A 24 11.221 -10.261 -0.387 1.00 0.00 N ATOM 364 CA SER A 24 9.803 -10.525 -0.302 1.00 0.00 C ATOM 365 C SER A 24 9.160 -9.761 0.854 1.00 0.00 C ATOM 366 O SER A 24 8.058 -9.237 0.714 1.00 0.00 O ATOM 367 CB SER A 24 9.472 -12.036 -0.312 1.00 0.00 C ATOM 368 OG SER A 24 10.219 -12.779 0.645 1.00 0.00 O ATOM 0 H SER A 24 11.826 -11.024 -0.083 1.00 0.00 H new ATOM 0 HA SER A 24 9.347 -10.138 -1.213 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.408 -12.170 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.666 -12.438 -1.307 1.00 0.00 H new ATOM 0 HG SER A 24 10.808 -12.173 1.142 1.00 0.00 H new ATOM 374 N LYS A 25 9.890 -9.648 1.962 1.00 0.00 N ATOM 375 CA LYS A 25 9.463 -8.870 3.134 1.00 0.00 C ATOM 376 C LYS A 25 9.404 -7.365 2.789 1.00 0.00 C ATOM 377 O LYS A 25 8.595 -6.604 3.334 1.00 0.00 O ATOM 378 CB LYS A 25 10.418 -9.135 4.317 1.00 0.00 C ATOM 379 CG LYS A 25 10.060 -10.280 5.301 1.00 0.00 C ATOM 380 CD LYS A 25 10.233 -11.711 4.745 1.00 0.00 C ATOM 381 CE LYS A 25 9.121 -12.157 3.799 1.00 0.00 C ATOM 382 NZ LYS A 25 7.812 -12.260 4.471 1.00 0.00 N1+ ATOM 0 H LYS A 25 10.800 -10.094 2.077 1.00 0.00 H new ATOM 0 HA LYS A 25 8.461 -9.184 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.406 -9.344 3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.500 -8.213 4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.680 -10.177 6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.024 -10.154 5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.186 -11.771 4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.285 -12.409 5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.046 -11.450 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.381 -13.124 3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.127 -12.709 3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.908 -12.835 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.476 -11.309 4.725 1.00 0.00 H new ATOM 396 N PHE A 26 10.251 -6.975 1.859 1.00 0.00 N ATOM 397 CA PHE A 26 10.316 -5.630 1.307 1.00 0.00 C ATOM 398 C PHE A 26 9.057 -5.326 0.526 1.00 0.00 C ATOM 399 O PHE A 26 8.483 -4.241 0.634 1.00 0.00 O ATOM 400 CB PHE A 26 11.545 -5.551 0.395 1.00 0.00 C ATOM 401 CG PHE A 26 11.631 -4.342 -0.482 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.823 -3.086 0.050 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.501 -4.477 -1.856 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.886 -1.985 -0.771 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.561 -3.382 -2.677 1.00 0.00 C ATOM 406 CZ PHE A 26 11.754 -2.132 -2.138 1.00 0.00 C ATOM 0 H PHE A 26 10.940 -7.606 1.449 1.00 0.00 H new ATOM 0 HA PHE A 26 10.398 -4.895 2.108 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.439 -5.588 1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.561 -6.438 -0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.925 -2.965 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.351 -5.457 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.039 -1.004 -0.346 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.457 -3.500 -3.745 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.802 -1.267 -2.782 1.00 0.00 H new ATOM 416 N GLU A 27 8.611 -6.307 -0.217 1.00 0.00 N ATOM 417 CA GLU A 27 7.427 -6.190 -1.035 1.00 0.00 C ATOM 418 C GLU A 27 6.224 -6.069 -0.162 1.00 0.00 C ATOM 419 O GLU A 27 5.251 -5.470 -0.540 1.00 0.00 O ATOM 420 CB GLU A 27 7.256 -7.383 -1.935 1.00 0.00 C ATOM 421 CG GLU A 27 8.366 -7.598 -2.922 1.00 0.00 C ATOM 422 CD GLU A 27 8.088 -8.776 -3.795 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.243 -9.928 -3.327 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 7.670 -8.581 -4.953 1.00 0.00 O ATOM 0 H GLU A 27 9.063 -7.220 -0.273 1.00 0.00 H new ATOM 0 HA GLU A 27 7.539 -5.301 -1.656 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.163 -8.275 -1.316 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.320 -7.275 -2.482 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.488 -6.706 -3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.305 -7.749 -2.390 1.00 0.00 H new ATOM 431 N GLU A 28 6.311 -6.629 1.026 1.00 0.00 N ATOM 432 CA GLU A 28 5.237 -6.536 1.995 1.00 0.00 C ATOM 433 C GLU A 28 5.144 -5.166 2.497 1.00 0.00 C ATOM 434 O GLU A 28 4.070 -4.717 2.858 1.00 0.00 O ATOM 435 CB GLU A 28 5.412 -7.509 3.126 1.00 0.00 C ATOM 436 CG GLU A 28 5.755 -8.888 2.661 1.00 0.00 C ATOM 437 CD GLU A 28 5.686 -9.883 3.756 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.612 -9.926 4.587 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 4.693 -10.637 3.829 1.00 0.00 O ATOM 0 H GLU A 28 7.122 -7.158 1.347 1.00 0.00 H new ATOM 0 HA GLU A 28 4.306 -6.800 1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.198 -7.149 3.790 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.493 -7.547 3.711 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.072 -9.181 1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.759 -8.887 2.237 1.00 0.00 H new ATOM 446 N HIS A 29 6.244 -4.481 2.482 1.00 0.00 N ATOM 447 CA HIS A 29 6.218 -3.121 2.874 1.00 0.00 C ATOM 448 C HIS A 29 5.703 -2.263 1.711 1.00 0.00 C ATOM 449 O HIS A 29 4.957 -1.322 1.918 1.00 0.00 O ATOM 450 CB HIS A 29 7.577 -2.662 3.445 1.00 0.00 C ATOM 451 CG HIS A 29 7.749 -1.178 3.736 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.756 -0.623 5.000 1.00 0.00 N ATOM 453 CD2 HIS A 29 8.072 -0.194 2.913 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.098 0.692 4.879 1.00 0.00 C ATOM 455 NE2 HIS A 29 8.310 1.018 3.602 1.00 0.00 N ATOM 0 H HIS A 29 7.157 -4.842 2.205 1.00 0.00 H new ATOM 0 HA HIS A 29 5.519 -2.992 3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.756 -3.210 4.370 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.355 -2.960 2.743 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.145 -0.303 1.841 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.186 1.379 5.708 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.579 1.923 3.216 1.00 0.00 H new ATOM 463 N VAL A 30 6.061 -2.634 0.495 1.00 0.00 N ATOM 464 CA VAL A 30 5.562 -1.929 -0.693 1.00 0.00 C ATOM 465 C VAL A 30 4.058 -2.142 -0.822 1.00 0.00 C ATOM 466 O VAL A 30 3.320 -1.187 -0.920 1.00 0.00 O ATOM 467 CB VAL A 30 6.310 -2.368 -1.982 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.835 -1.584 -3.198 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.810 -2.194 -1.809 1.00 0.00 C ATOM 0 H VAL A 30 6.690 -3.412 0.295 1.00 0.00 H new ATOM 0 HA VAL A 30 5.757 -0.864 -0.568 1.00 0.00 H new ATOM 0 HB VAL A 30 6.086 -3.422 -2.149 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.380 -1.917 -4.081 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.768 -1.752 -3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.017 -0.521 -3.039 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.320 -2.506 -2.720 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.034 -1.146 -1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.153 -2.805 -0.974 1.00 0.00 H new ATOM 479 N GLU A 31 3.611 -3.389 -0.705 1.00 0.00 N ATOM 480 CA GLU A 31 2.181 -3.716 -0.777 1.00 0.00 C ATOM 481 C GLU A 31 1.439 -3.238 0.492 1.00 0.00 C ATOM 482 O GLU A 31 0.225 -3.297 0.563 1.00 0.00 O ATOM 483 CB GLU A 31 1.941 -5.231 -0.997 1.00 0.00 C ATOM 484 CG GLU A 31 2.548 -5.799 -2.283 1.00 0.00 C ATOM 485 CD GLU A 31 2.204 -7.268 -2.514 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.829 -8.162 -1.897 1.00 0.00 O1- ATOM 487 OE2 GLU A 31 1.302 -7.560 -3.336 1.00 0.00 O ATOM 0 H GLU A 31 4.217 -4.196 -0.559 1.00 0.00 H new ATOM 0 HA GLU A 31 1.779 -3.187 -1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.351 -5.776 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.867 -5.416 -1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.197 -5.213 -3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.632 -5.688 -2.245 1.00 0.00 H new ATOM 494 N SER A 32 2.196 -2.791 1.481 1.00 0.00 N ATOM 495 CA SER A 32 1.634 -2.225 2.692 1.00 0.00 C ATOM 496 C SER A 32 1.205 -0.803 2.386 1.00 0.00 C ATOM 497 O SER A 32 0.163 -0.338 2.859 1.00 0.00 O ATOM 498 CB SER A 32 2.681 -2.245 3.817 1.00 0.00 C ATOM 499 OG SER A 32 2.196 -1.730 5.044 1.00 0.00 O ATOM 0 H SER A 32 3.216 -2.811 1.465 1.00 0.00 H new ATOM 0 HA SER A 32 0.776 -2.809 3.025 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.020 -3.270 3.970 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.550 -1.665 3.506 1.00 0.00 H new ATOM 0 HG SER A 32 2.905 -1.770 5.719 1.00 0.00 H new ATOM 505 N HIS A 33 2.026 -0.104 1.593 1.00 0.00 N ATOM 506 CA HIS A 33 1.682 1.238 1.134 1.00 0.00 C ATOM 507 C HIS A 33 0.481 1.225 0.246 1.00 0.00 C ATOM 508 O HIS A 33 -0.237 2.219 0.144 1.00 0.00 O ATOM 509 CB HIS A 33 2.831 1.894 0.413 1.00 0.00 C ATOM 510 CG HIS A 33 3.878 2.369 1.330 1.00 0.00 C ATOM 511 ND1 HIS A 33 4.035 3.679 1.698 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.753 1.672 2.045 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.997 3.720 2.625 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.468 2.511 2.867 1.00 0.00 N ATOM 0 H HIS A 33 2.927 -0.447 1.260 1.00 0.00 H new ATOM 0 HA HIS A 33 1.453 1.819 2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.265 1.185 -0.292 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.456 2.735 -0.171 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.884 0.601 1.989 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.342 4.621 3.110 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.205 2.254 3.524 1.00 0.00 H new ATOM 522 N TRP A 34 0.291 0.135 -0.440 1.00 0.00 N ATOM 523 CA TRP A 34 -0.816 -0.054 -1.212 1.00 0.00 C ATOM 524 C TRP A 34 -2.004 -0.302 -0.282 1.00 0.00 C ATOM 525 O TRP A 34 -2.004 -1.228 0.532 1.00 0.00 O ATOM 526 CB TRP A 34 -0.541 -1.222 -2.083 1.00 0.00 C ATOM 527 CG TRP A 34 0.571 -1.094 -3.021 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.591 -0.225 -3.045 1.00 0.00 C ATOM 529 CD2 TRP A 34 0.766 -1.962 -4.051 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.383 -0.520 -4.077 1.00 0.00 N ATOM 531 CE2 TRP A 34 1.892 -1.590 -4.731 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.056 -3.001 -4.436 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.350 -2.277 -5.850 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.455 -3.726 -5.539 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.608 -3.356 -6.247 1.00 0.00 C ATOM 0 H TRP A 34 0.946 -0.647 -0.451 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.051 0.808 -1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.350 -2.085 -1.445 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.444 -1.441 -2.653 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.746 0.582 -2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.231 -0.013 -4.332 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.833 -3.284 -3.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.243 -1.975 -6.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.122 -4.581 -5.859 1.00 0.00 H new ATOM 0 HH2 TRP A 34 1.912 -3.927 -7.112 1.00 0.00 H new ATOM 546 N LYS A 35 -2.979 0.538 -0.396 1.00 0.00 N ATOM 547 CA LYS A 35 -4.107 0.548 0.496 1.00 0.00 C ATOM 548 C LYS A 35 -5.116 -0.468 0.065 1.00 0.00 C ATOM 549 O LYS A 35 -5.840 -0.286 -0.889 1.00 0.00 O ATOM 550 CB LYS A 35 -4.714 1.960 0.638 1.00 0.00 C ATOM 551 CG LYS A 35 -3.681 3.095 0.843 1.00 0.00 C ATOM 552 CD LYS A 35 -2.828 2.894 2.092 1.00 0.00 C ATOM 553 CE LYS A 35 -1.728 3.969 2.229 1.00 0.00 C ATOM 554 NZ LYS A 35 -2.266 5.344 2.409 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.021 1.253 -1.123 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.761 0.270 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.301 2.179 -0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.404 1.960 1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.032 3.152 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.204 4.049 0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.468 2.918 2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.366 1.907 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.092 3.721 3.079 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.096 3.947 1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.497 5.983 2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.676 5.676 1.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.001 5.336 3.144 1.00 0.00 H new ATOM 568 N VAL A 36 -5.107 -1.536 0.761 1.00 0.00 N ATOM 569 CA VAL A 36 -5.927 -2.667 0.460 1.00 0.00 C ATOM 570 C VAL A 36 -7.253 -2.697 1.250 1.00 0.00 C ATOM 571 O VAL A 36 -7.278 -2.572 2.490 1.00 0.00 O ATOM 572 CB VAL A 36 -5.109 -3.969 0.678 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.648 -4.123 2.121 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.836 -5.209 0.176 1.00 0.00 C ATOM 0 H VAL A 36 -4.516 -1.664 1.582 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.220 -2.586 -0.587 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.212 -3.870 0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.080 -5.048 2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.017 -3.277 2.394 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.516 -4.155 2.779 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.219 -6.090 0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.782 -5.316 0.707 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.029 -5.110 -0.892 1.00 0.00 H new ATOM 584 N CYS A 37 -8.356 -2.793 0.514 1.00 0.00 N ATOM 585 CA CYS A 37 -9.640 -3.006 1.078 1.00 0.00 C ATOM 586 C CYS A 37 -9.689 -4.425 1.611 1.00 0.00 C ATOM 587 O CYS A 37 -9.344 -5.349 0.877 1.00 0.00 O ATOM 588 CB CYS A 37 -10.661 -3.005 -0.008 1.00 0.00 C ATOM 589 SG CYS A 37 -10.850 -1.572 -1.025 1.00 0.00 S ATOM 0 H CYS A 37 -8.359 -2.721 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.823 -2.241 1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.439 -3.845 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -11.628 -3.208 0.453 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.620 -1.887 -2.265 1.00 0.00 H new ATOM 594 N PRO A 38 -10.199 -4.647 2.812 1.00 0.00 N ATOM 595 CA PRO A 38 -10.324 -6.008 3.345 1.00 0.00 C ATOM 596 C PRO A 38 -11.504 -6.742 2.680 1.00 0.00 C ATOM 597 O PRO A 38 -11.618 -7.949 2.715 1.00 0.00 O ATOM 598 CB PRO A 38 -10.584 -5.777 4.835 1.00 0.00 C ATOM 599 CG PRO A 38 -11.231 -4.433 4.910 1.00 0.00 C ATOM 600 CD PRO A 38 -10.680 -3.620 3.768 1.00 0.00 C ATOM 0 HA PRO A 38 -9.447 -6.629 3.161 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.232 -6.551 5.247 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.656 -5.801 5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.315 -4.521 4.834 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.016 -3.953 5.865 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.445 -2.984 3.322 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.872 -2.966 4.094 1.00 0.00 H new ATOM 608 N MET A 39 -12.353 -5.974 2.041 1.00 0.00 N ATOM 609 CA MET A 39 -13.531 -6.503 1.398 1.00 0.00 C ATOM 610 C MET A 39 -13.396 -6.567 -0.117 1.00 0.00 C ATOM 611 O MET A 39 -13.973 -7.428 -0.736 1.00 0.00 O ATOM 612 CB MET A 39 -14.722 -5.675 1.794 1.00 0.00 C ATOM 613 CG MET A 39 -15.167 -5.896 3.236 1.00 0.00 C ATOM 614 SD MET A 39 -16.295 -4.629 3.855 1.00 0.00 S ATOM 615 CE MET A 39 -15.166 -3.252 4.088 1.00 0.00 C ATOM 0 H MET A 39 -12.246 -4.963 1.952 1.00 0.00 H new ATOM 0 HA MET A 39 -13.664 -7.531 1.734 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.484 -4.621 1.654 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.552 -5.906 1.127 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.652 -6.869 3.311 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.286 -5.929 3.877 1.00 0.00 H new ATOM 0 HE1 MET A 39 -15.144 -2.974 5.142 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.165 -3.544 3.769 1.00 0.00 H new ATOM 0 HE3 MET A 39 -15.502 -2.401 3.495 1.00 0.00 H new ATOM 625 N CYS A 40 -12.609 -5.674 -0.715 1.00 0.00 N ATOM 626 CA CYS A 40 -12.471 -5.693 -2.178 1.00 0.00 C ATOM 627 C CYS A 40 -11.238 -6.476 -2.572 1.00 0.00 C ATOM 628 O CYS A 40 -11.167 -7.017 -3.674 1.00 0.00 O ATOM 629 CB CYS A 40 -12.322 -4.293 -2.753 1.00 0.00 C ATOM 630 SG CYS A 40 -13.727 -3.187 -2.738 1.00 0.00 S ATOM 0 H CYS A 40 -12.073 -4.951 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.377 -6.153 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.512 -3.802 -2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.998 -4.397 -3.788 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.459 -2.135 -3.453 1.00 0.00 H new ATOM 635 N SER A 41 -10.258 -6.485 -1.656 1.00 0.00 N ATOM 636 CA SER A 41 -8.943 -7.094 -1.854 1.00 0.00 C ATOM 637 C SER A 41 -8.170 -6.288 -2.927 1.00 0.00 C ATOM 638 O SER A 41 -7.200 -6.750 -3.531 1.00 0.00 O ATOM 639 CB SER A 41 -9.064 -8.603 -2.190 1.00 0.00 C ATOM 640 OG SER A 41 -7.799 -9.251 -2.179 1.00 0.00 O ATOM 0 H SER A 41 -10.365 -6.057 -0.736 1.00 0.00 H new ATOM 0 HA SER A 41 -8.371 -7.051 -0.927 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.725 -9.084 -1.469 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.524 -8.721 -3.171 1.00 0.00 H new ATOM 0 HG SER A 41 -7.145 -8.700 -2.658 1.00 0.00 H new ATOM 646 N GLU A 42 -8.585 -5.033 -3.080 1.00 0.00 N ATOM 647 CA GLU A 42 -8.028 -4.138 -3.964 1.00 0.00 C ATOM 648 C GLU A 42 -7.164 -3.246 -3.218 1.00 0.00 C ATOM 649 O GLU A 42 -7.500 -2.762 -2.140 1.00 0.00 O ATOM 650 CB GLU A 42 -9.070 -3.346 -4.705 1.00 0.00 C ATOM 651 CG GLU A 42 -9.760 -4.104 -5.794 1.00 0.00 C ATOM 652 CD GLU A 42 -10.779 -3.260 -6.506 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.397 -2.448 -7.373 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -11.978 -3.384 -6.200 1.00 0.00 O ATOM 0 H GLU A 42 -9.358 -4.640 -2.544 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.463 -4.692 -4.713 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.817 -2.995 -3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.600 -2.462 -5.135 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.021 -4.463 -6.511 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.248 -4.983 -5.372 1.00 0.00 H new ATOM 661 N GLN A 43 -6.098 -3.086 -3.778 1.00 0.00 N ATOM 662 CA GLN A 43 -5.011 -2.332 -3.291 1.00 0.00 C ATOM 663 C GLN A 43 -4.905 -1.080 -4.110 1.00 0.00 C ATOM 664 O GLN A 43 -4.893 -1.127 -5.343 1.00 0.00 O ATOM 665 CB GLN A 43 -3.786 -3.182 -3.494 1.00 0.00 C ATOM 666 CG GLN A 43 -3.859 -4.499 -2.757 1.00 0.00 C ATOM 667 CD GLN A 43 -2.645 -5.353 -2.950 1.00 0.00 C ATOM 668 OE1 GLN A 43 -2.024 -5.335 -4.000 1.00 0.00 O ATOM 669 NE2 GLN A 43 -2.278 -6.082 -1.945 1.00 0.00 N ATOM 0 H GLN A 43 -5.902 -3.506 -4.686 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.127 -2.061 -2.242 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.655 -3.374 -4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.907 -2.631 -3.158 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.993 -4.305 -1.693 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.738 -5.048 -3.094 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.822 -6.072 -1.082 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.445 -6.666 -2.016 1.00 0.00 H new ATOM 678 N PHE A 44 -4.881 0.008 -3.445 1.00 0.00 N ATOM 679 CA PHE A 44 -4.740 1.294 -4.060 1.00 0.00 C ATOM 680 C PHE A 44 -3.293 1.723 -3.897 1.00 0.00 C ATOM 681 O PHE A 44 -2.665 1.305 -2.961 1.00 0.00 O ATOM 682 CB PHE A 44 -5.691 2.296 -3.386 1.00 0.00 C ATOM 683 CG PHE A 44 -7.163 1.970 -3.539 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.861 2.367 -4.661 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.839 1.268 -2.562 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.202 2.067 -4.803 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.176 0.969 -2.696 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.859 1.367 -3.819 1.00 0.00 C ATOM 0 H PHE A 44 -4.960 0.044 -2.429 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.996 1.254 -5.119 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.452 2.346 -2.324 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.507 3.287 -3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.353 2.919 -5.438 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.310 0.948 -1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.735 2.383 -5.688 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.688 0.422 -1.918 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.907 1.131 -3.929 1.00 0.00 H new ATOM 698 N PRO A 45 -2.744 2.545 -4.786 1.00 0.00 N ATOM 699 CA PRO A 45 -1.329 2.934 -4.719 1.00 0.00 C ATOM 700 C PRO A 45 -1.006 3.779 -3.458 1.00 0.00 C ATOM 701 O PRO A 45 -1.916 4.233 -2.756 1.00 0.00 O ATOM 702 CB PRO A 45 -1.139 3.770 -6.000 1.00 0.00 C ATOM 703 CG PRO A 45 -2.494 4.259 -6.339 1.00 0.00 C ATOM 704 CD PRO A 45 -3.438 3.182 -5.909 1.00 0.00 C ATOM 0 HA PRO A 45 -0.666 2.071 -4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.450 4.598 -5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.723 3.167 -6.807 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.711 5.196 -5.826 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.583 4.453 -7.408 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.402 3.591 -5.605 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.632 2.474 -6.714 1.00 0.00 H new ATOM 712 N PRO A 46 0.296 4.035 -3.170 1.00 0.00 N ATOM 713 CA PRO A 46 0.733 4.831 -1.990 1.00 0.00 C ATOM 714 C PRO A 46 0.174 6.264 -2.028 1.00 0.00 C ATOM 715 O PRO A 46 0.026 6.926 -0.999 1.00 0.00 O ATOM 716 CB PRO A 46 2.264 4.877 -2.160 1.00 0.00 C ATOM 717 CG PRO A 46 2.467 4.618 -3.604 1.00 0.00 C ATOM 718 CD PRO A 46 1.460 3.582 -3.951 1.00 0.00 C ATOM 0 HA PRO A 46 0.392 4.398 -1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.670 5.845 -1.866 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.758 4.124 -1.545 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.321 5.524 -4.192 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.480 4.268 -3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.251 3.554 -5.020 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.784 2.582 -3.663 1.00 0.00 H new ATOM 726 N ASP A 47 -0.164 6.707 -3.229 1.00 0.00 N ATOM 727 CA ASP A 47 -0.684 8.054 -3.482 1.00 0.00 C ATOM 728 C ASP A 47 -2.153 8.153 -3.104 1.00 0.00 C ATOM 729 O ASP A 47 -2.797 9.192 -3.303 1.00 0.00 O ATOM 730 CB ASP A 47 -0.501 8.431 -4.957 1.00 0.00 C ATOM 731 CG ASP A 47 0.943 8.452 -5.378 1.00 0.00 C ATOM 732 OD1 ASP A 47 1.525 7.373 -5.597 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 1.538 9.541 -5.472 1.00 0.00 O ATOM 0 H ASP A 47 -0.086 6.137 -4.072 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.120 8.751 -2.862 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.046 7.721 -5.579 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.941 9.413 -5.134 1.00 0.00 H new ATOM 738 N TYR A 48 -2.690 7.077 -2.590 1.00 0.00 N ATOM 739 CA TYR A 48 -4.011 7.041 -2.126 1.00 0.00 C ATOM 740 C TYR A 48 -3.990 7.367 -0.668 1.00 0.00 C ATOM 741 O TYR A 48 -3.455 6.606 0.173 1.00 0.00 O ATOM 742 CB TYR A 48 -4.625 5.687 -2.334 1.00 0.00 C ATOM 743 CG TYR A 48 -5.939 5.713 -3.063 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.982 5.889 -4.440 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.134 5.529 -2.386 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.179 5.882 -5.121 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.337 5.525 -3.061 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.353 5.702 -4.429 1.00 0.00 C ATOM 749 OH TYR A 48 -9.552 5.679 -5.109 1.00 0.00 O ATOM 0 H TYR A 48 -2.192 6.193 -2.490 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.612 7.762 -2.680 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.925 5.065 -2.891 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.770 5.213 -1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.061 6.034 -4.986 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.123 5.387 -1.315 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.195 6.017 -6.192 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.262 5.384 -2.521 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.286 5.542 -4.474 1.00 0.00 H new ATOM 759 N ASP A 49 -4.526 8.489 -0.392 1.00 0.00 N ATOM 760 CA ASP A 49 -4.632 9.038 0.896 1.00 0.00 C ATOM 761 C ASP A 49 -5.548 8.190 1.673 1.00 0.00 C ATOM 762 O ASP A 49 -6.571 7.707 1.140 1.00 0.00 O ATOM 763 CB ASP A 49 -5.208 10.447 0.815 1.00 0.00 C ATOM 764 CG ASP A 49 -4.305 11.445 0.147 1.00 0.00 C ATOM 765 OD1 ASP A 49 -3.400 11.996 0.806 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -4.500 11.717 -1.057 1.00 0.00 O ATOM 0 H ASP A 49 -4.930 9.089 -1.111 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.649 9.084 1.365 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.153 10.410 0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.432 10.794 1.824 1.00 0.00 H new ATOM 771 N GLN A 50 -5.221 8.001 2.900 1.00 0.00 N ATOM 772 CA GLN A 50 -6.007 7.176 3.758 1.00 0.00 C ATOM 773 C GLN A 50 -7.379 7.738 3.894 1.00 0.00 C ATOM 774 O GLN A 50 -8.293 7.017 3.915 1.00 0.00 O ATOM 775 CB GLN A 50 -5.411 6.955 5.142 1.00 0.00 C ATOM 776 CG GLN A 50 -5.347 8.183 6.026 1.00 0.00 C ATOM 777 CD GLN A 50 -5.280 7.870 7.508 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.666 8.613 8.272 1.00 0.00 O ATOM 779 NE2 GLN A 50 -5.965 6.829 7.946 1.00 0.00 N ATOM 0 H GLN A 50 -4.400 8.413 3.343 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.032 6.198 3.277 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.996 6.191 5.653 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.402 6.559 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.473 8.773 5.749 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.223 8.803 5.835 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.464 6.232 7.286 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.995 6.622 8.944 1.00 0.00 H new ATOM 788 N GLN A 51 -7.499 9.049 3.927 1.00 0.00 N ATOM 789 CA GLN A 51 -8.804 9.679 4.054 1.00 0.00 C ATOM 790 C GLN A 51 -9.702 9.385 2.861 1.00 0.00 C ATOM 791 O GLN A 51 -10.914 9.280 3.013 1.00 0.00 O ATOM 792 CB GLN A 51 -8.702 11.168 4.347 1.00 0.00 C ATOM 793 CG GLN A 51 -8.028 11.459 5.682 1.00 0.00 C ATOM 794 CD GLN A 51 -8.699 10.753 6.853 1.00 0.00 C ATOM 795 OE1 GLN A 51 -9.905 10.514 6.854 1.00 0.00 O ATOM 796 NE2 GLN A 51 -7.926 10.405 7.836 1.00 0.00 N ATOM 0 H GLN A 51 -6.715 9.699 3.868 1.00 0.00 H new ATOM 0 HA GLN A 51 -9.283 9.227 4.923 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -8.142 11.654 3.548 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -9.701 11.604 4.346 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.983 11.152 5.630 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.036 12.534 5.860 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.929 10.620 7.802 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.315 9.917 8.643 1.00 0.00 H new ATOM 805 N VAL A 52 -9.100 9.209 1.689 1.00 0.00 N ATOM 806 CA VAL A 52 -9.851 8.807 0.504 1.00 0.00 C ATOM 807 C VAL A 52 -10.284 7.352 0.693 1.00 0.00 C ATOM 808 O VAL A 52 -11.426 6.972 0.424 1.00 0.00 O ATOM 809 CB VAL A 52 -8.976 8.921 -0.786 1.00 0.00 C ATOM 810 CG1 VAL A 52 -9.716 8.395 -2.012 1.00 0.00 C ATOM 811 CG2 VAL A 52 -8.559 10.355 -1.025 1.00 0.00 C ATOM 0 H VAL A 52 -8.100 9.337 1.534 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.713 9.463 0.384 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.088 8.309 -0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.078 8.490 -2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.972 7.346 -1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.628 8.973 -2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -7.951 10.411 -1.928 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.446 10.977 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -7.979 10.712 -0.174 1.00 0.00 H new ATOM 821 N PHE A 53 -9.371 6.580 1.230 1.00 0.00 N ATOM 822 CA PHE A 53 -9.554 5.168 1.463 1.00 0.00 C ATOM 823 C PHE A 53 -10.558 4.929 2.600 1.00 0.00 C ATOM 824 O PHE A 53 -11.342 4.001 2.540 1.00 0.00 O ATOM 825 CB PHE A 53 -8.196 4.519 1.753 1.00 0.00 C ATOM 826 CG PHE A 53 -8.247 3.048 2.017 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.537 2.160 1.001 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.008 2.558 3.284 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.587 0.809 1.245 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.054 1.209 3.536 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.344 0.334 2.516 1.00 0.00 C ATOM 0 H PHE A 53 -8.457 6.925 1.524 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.971 4.703 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.535 4.699 0.905 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.750 5.013 2.616 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.726 2.531 0.005 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.782 3.244 4.087 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.816 0.122 0.444 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.863 0.837 4.532 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.381 -0.728 2.711 1.00 0.00 H new ATOM 841 N GLU A 54 -10.533 5.791 3.614 1.00 0.00 N ATOM 842 CA GLU A 54 -11.472 5.743 4.728 1.00 0.00 C ATOM 843 C GLU A 54 -12.879 5.859 4.191 1.00 0.00 C ATOM 844 O GLU A 54 -13.757 5.078 4.544 1.00 0.00 O ATOM 845 CB GLU A 54 -11.216 6.882 5.724 1.00 0.00 C ATOM 846 CG GLU A 54 -9.864 6.851 6.439 1.00 0.00 C ATOM 847 CD GLU A 54 -9.608 5.569 7.172 1.00 0.00 C ATOM 848 OE1 GLU A 54 -10.248 5.337 8.210 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -8.784 4.758 6.711 1.00 0.00 O ATOM 0 H GLU A 54 -9.854 6.549 3.684 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.338 4.796 5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -11.303 7.830 5.193 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -12.004 6.865 6.477 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.071 7.008 5.708 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.815 7.680 7.145 1.00 0.00 H new ATOM 856 N ARG A 55 -13.067 6.803 3.263 1.00 0.00 N ATOM 857 CA ARG A 55 -14.366 6.993 2.623 1.00 0.00 C ATOM 858 C ARG A 55 -14.737 5.781 1.808 1.00 0.00 C ATOM 859 O ARG A 55 -15.897 5.404 1.753 1.00 0.00 O ATOM 860 CB ARG A 55 -14.419 8.252 1.748 1.00 0.00 C ATOM 861 CG ARG A 55 -14.830 9.539 2.470 1.00 0.00 C ATOM 862 CD ARG A 55 -13.881 9.910 3.583 1.00 0.00 C ATOM 863 NE ARG A 55 -14.286 11.133 4.274 1.00 0.00 N ATOM 864 CZ ARG A 55 -13.572 11.734 5.226 1.00 0.00 C ATOM 865 NH1 ARG A 55 -12.376 11.268 5.543 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -14.038 12.810 5.844 1.00 0.00 N ATOM 0 H ARG A 55 -12.339 7.442 2.942 1.00 0.00 H new ATOM 0 HA ARG A 55 -15.091 7.129 3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.437 8.404 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.117 8.076 0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.876 10.356 1.750 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.833 9.417 2.879 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.828 9.091 4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.879 10.041 3.174 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.176 11.555 4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.002 10.451 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.827 11.725 6.271 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.952 13.187 5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.483 13.261 6.571 1.00 0.00 H new ATOM 880 N HIS A 56 -13.746 5.153 1.206 1.00 0.00 N ATOM 881 CA HIS A 56 -13.990 3.961 0.439 1.00 0.00 C ATOM 882 C HIS A 56 -14.405 2.793 1.370 1.00 0.00 C ATOM 883 O HIS A 56 -15.348 2.063 1.083 1.00 0.00 O ATOM 884 CB HIS A 56 -12.777 3.574 -0.451 1.00 0.00 C ATOM 885 CG HIS A 56 -13.073 2.374 -1.299 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.569 2.429 -2.593 1.00 0.00 N ATOM 887 CD2 HIS A 56 -13.086 1.132 -0.984 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.877 1.156 -2.957 1.00 0.00 C ATOM 889 NE2 HIS A 56 -13.595 0.312 -1.984 1.00 0.00 N ATOM 0 H HIS A 56 -12.771 5.451 1.236 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.816 4.171 -0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.512 4.416 -1.091 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.913 3.369 0.181 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.735 0.759 -0.033 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -14.295 0.875 -3.912 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -13.720 -0.700 -1.969 1.00 0.00 H new ATOM 897 N VAL A 57 -13.745 2.670 2.505 1.00 0.00 N ATOM 898 CA VAL A 57 -14.043 1.595 3.441 1.00 0.00 C ATOM 899 C VAL A 57 -15.437 1.785 3.974 1.00 0.00 C ATOM 900 O VAL A 57 -16.214 0.848 4.095 1.00 0.00 O ATOM 901 CB VAL A 57 -13.008 1.523 4.594 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.378 0.444 5.603 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.639 1.223 4.024 1.00 0.00 C ATOM 0 H VAL A 57 -12.999 3.298 2.804 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.979 0.644 2.912 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.002 2.485 5.106 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.633 0.419 6.398 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.357 0.665 6.029 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.409 -0.525 5.105 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.911 1.172 4.834 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.665 0.268 3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.354 2.012 3.328 1.00 0.00 H new ATOM 913 N GLN A 58 -15.769 3.017 4.196 1.00 0.00 N ATOM 914 CA GLN A 58 -17.059 3.375 4.665 1.00 0.00 C ATOM 915 C GLN A 58 -18.134 3.228 3.596 1.00 0.00 C ATOM 916 O GLN A 58 -19.243 2.855 3.910 1.00 0.00 O ATOM 917 CB GLN A 58 -17.025 4.757 5.269 1.00 0.00 C ATOM 918 CG GLN A 58 -16.265 4.801 6.589 1.00 0.00 C ATOM 919 CD GLN A 58 -16.880 3.894 7.649 1.00 0.00 C ATOM 920 OE1 GLN A 58 -17.729 4.319 8.434 1.00 0.00 O ATOM 921 NE2 GLN A 58 -16.486 2.640 7.669 1.00 0.00 N ATOM 0 H GLN A 58 -15.141 3.808 4.053 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.339 2.672 5.449 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.561 5.446 4.564 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.046 5.104 5.430 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.230 4.505 6.418 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -16.246 5.826 6.959 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.781 2.316 7.007 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.885 1.991 8.347 1.00 0.00 H new