USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= -1.24! (180deg=-1.47) USER MOD Single : A 18 THR OG1 : rot -150:sc= -0.186 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00603 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 38 LYS NZ :NH3+ -122:sc= -0.873 (180deg=-2.56!) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -13.542 -7.807 -12.874 1.00 0.00 N ATOM 74 CA CYS A 5 -12.834 -8.366 -11.729 1.00 0.00 C ATOM 75 C CYS A 5 -11.395 -7.867 -11.705 1.00 0.00 C ATOM 76 O CYS A 5 -10.947 -7.183 -12.625 1.00 0.00 O ATOM 77 CB CYS A 5 -12.848 -9.892 -11.802 1.00 0.00 C ATOM 78 SG CYS A 5 -12.411 -10.420 -13.478 1.00 0.00 S ATOM 0 HA CYS A 5 -13.336 -8.045 -10.816 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.142 -10.308 -11.083 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.835 -10.270 -11.536 1.00 0.00 H new ATOM 83 N ILE A 6 -10.677 -8.214 -10.647 1.00 0.00 N ATOM 84 CA ILE A 6 -9.287 -7.796 -10.503 1.00 0.00 C ATOM 85 C ILE A 6 -8.460 -8.212 -11.721 1.00 0.00 C ATOM 86 O ILE A 6 -7.460 -7.570 -12.044 1.00 0.00 O ATOM 87 CB ILE A 6 -8.688 -8.385 -9.210 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.056 -9.872 -9.080 1.00 0.00 C ATOM 89 CG2 ILE A 6 -9.261 -7.656 -7.989 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.213 -10.741 -10.006 1.00 0.00 C ATOM 0 H ILE A 6 -11.031 -8.782 -9.877 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.259 -6.708 -10.438 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.605 -8.266 -9.256 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.914 -10.194 -8.048 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.112 -10.008 -9.314 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.833 -8.078 -7.080 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.014 -6.596 -8.049 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.344 -7.775 -7.969 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.501 -11.786 -9.887 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.376 -10.435 -11.040 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.159 -10.624 -9.755 1.00 0.00 H new ATOM 102 N ALA A 7 -8.893 -9.262 -12.408 1.00 0.00 N ATOM 103 CA ALA A 7 -8.192 -9.725 -13.603 1.00 0.00 C ATOM 104 C ALA A 7 -6.805 -10.283 -13.273 1.00 0.00 C ATOM 105 O ALA A 7 -6.354 -11.248 -13.891 1.00 0.00 O ATOM 106 CB ALA A 7 -8.051 -8.561 -14.584 1.00 0.00 C ATOM 0 H ALA A 7 -9.720 -9.807 -12.162 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.777 -10.531 -14.046 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.528 -8.900 -15.478 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.040 -8.195 -14.859 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.484 -7.757 -14.115 1.00 0.00 H new ATOM 112 N LYS A 8 -6.131 -9.669 -12.306 1.00 0.00 N ATOM 113 CA LYS A 8 -4.799 -10.103 -11.910 1.00 0.00 C ATOM 114 C LYS A 8 -4.867 -11.429 -11.133 1.00 0.00 C ATOM 115 O LYS A 8 -3.916 -11.853 -10.479 1.00 0.00 O ATOM 116 CB LYS A 8 -4.158 -8.992 -11.072 1.00 0.00 C ATOM 117 CG LYS A 8 -2.773 -9.428 -10.612 1.00 0.00 C ATOM 118 CD LYS A 8 -2.800 -9.770 -9.114 1.00 0.00 C ATOM 119 CE LYS A 8 -2.612 -8.495 -8.282 1.00 0.00 C ATOM 120 NZ LYS A 8 -1.192 -8.396 -7.841 1.00 0.00 N ATOM 0 H LYS A 8 -6.487 -8.869 -11.783 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.187 -10.286 -12.793 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.085 -8.077 -11.659 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.784 -8.768 -10.209 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.447 -10.296 -11.186 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.052 -8.633 -10.799 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.747 -10.245 -8.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.011 -10.486 -8.882 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.883 -7.619 -8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.273 -8.512 -7.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.063 -7.532 -7.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.949 -9.226 -7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.571 -8.361 -8.675 1.00 0.00 H new ATOM 134 N ASP A 9 -6.008 -12.085 -11.243 1.00 0.00 N ATOM 135 CA ASP A 9 -6.240 -13.374 -10.588 1.00 0.00 C ATOM 136 C ASP A 9 -5.712 -13.389 -9.158 1.00 0.00 C ATOM 137 O ASP A 9 -6.269 -12.749 -8.266 1.00 0.00 O ATOM 138 CB ASP A 9 -5.578 -14.507 -11.381 1.00 0.00 C ATOM 139 CG ASP A 9 -4.147 -14.131 -11.747 1.00 0.00 C ATOM 140 OD1 ASP A 9 -3.974 -13.417 -12.721 1.00 0.00 O ATOM 141 OD2 ASP A 9 -3.245 -14.561 -11.047 1.00 0.00 O ATOM 0 H ASP A 9 -6.802 -11.746 -11.786 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.319 -13.525 -10.558 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.581 -15.423 -10.790 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.151 -14.709 -12.286 1.00 0.00 H new ATOM 146 N TYR A 10 -4.652 -14.153 -8.944 1.00 0.00 N ATOM 147 CA TYR A 10 -4.073 -14.281 -7.616 1.00 0.00 C ATOM 148 C TYR A 10 -3.245 -13.048 -7.282 1.00 0.00 C ATOM 149 O TYR A 10 -2.362 -12.654 -8.044 1.00 0.00 O ATOM 150 CB TYR A 10 -3.193 -15.535 -7.557 1.00 0.00 C ATOM 151 CG TYR A 10 -3.948 -16.799 -7.972 1.00 0.00 C ATOM 152 CD1 TYR A 10 -5.323 -16.791 -8.312 1.00 0.00 C ATOM 153 CD2 TYR A 10 -3.233 -18.003 -8.052 1.00 0.00 C ATOM 154 CE1 TYR A 10 -5.951 -17.973 -8.716 1.00 0.00 C ATOM 155 CE2 TYR A 10 -3.873 -19.182 -8.451 1.00 0.00 C ATOM 156 CZ TYR A 10 -5.230 -19.166 -8.784 1.00 0.00 C ATOM 157 OH TYR A 10 -5.859 -20.328 -9.184 1.00 0.00 O ATOM 0 H TYR A 10 -4.177 -14.691 -9.669 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.876 -14.370 -6.885 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.330 -15.400 -8.209 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.811 -15.660 -6.544 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.887 -15.871 -8.259 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.182 -18.020 -7.804 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.999 -17.963 -8.977 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.317 -20.106 -8.502 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.215 -21.067 -9.178 1.00 0.00 H new ATOM 167 N GLY A 11 -3.542 -12.437 -6.141 1.00 0.00 N ATOM 168 CA GLY A 11 -2.822 -11.243 -5.720 1.00 0.00 C ATOM 169 C GLY A 11 -3.631 -10.443 -4.704 1.00 0.00 C ATOM 170 O GLY A 11 -3.606 -10.742 -3.514 1.00 0.00 O ATOM 0 H GLY A 11 -4.270 -12.746 -5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.864 -11.527 -5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.605 -10.620 -6.588 1.00 0.00 H new ATOM 174 N ARG A 12 -4.346 -9.427 -5.187 1.00 0.00 N ATOM 175 CA ARG A 12 -5.161 -8.586 -4.309 1.00 0.00 C ATOM 176 C ARG A 12 -6.647 -8.818 -4.565 1.00 0.00 C ATOM 177 O ARG A 12 -7.058 -9.082 -5.695 1.00 0.00 O ATOM 178 CB ARG A 12 -4.834 -7.108 -4.542 1.00 0.00 C ATOM 179 CG ARG A 12 -5.897 -6.241 -3.862 1.00 0.00 C ATOM 180 CD ARG A 12 -5.338 -4.838 -3.620 1.00 0.00 C ATOM 181 NE ARG A 12 -6.421 -3.858 -3.618 1.00 0.00 N ATOM 182 CZ ARG A 12 -7.322 -3.832 -2.642 1.00 0.00 C ATOM 183 NH1 ARG A 12 -8.280 -2.945 -2.662 1.00 0.00 N ATOM 184 NH2 ARG A 12 -7.253 -4.693 -1.664 1.00 0.00 N ATOM 0 H ARG A 12 -4.378 -9.167 -6.173 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.933 -8.853 -3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.847 -6.875 -4.142 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.803 -6.895 -5.610 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.789 -6.185 -4.486 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.198 -6.692 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.809 -4.808 -2.667 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.613 -4.589 -4.395 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.487 -3.182 -4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.336 -2.272 -3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.972 -2.925 -1.913 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.506 -5.388 -1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.946 -4.671 -0.916 1.00 0.00 H new ATOM 198 N CYS A 13 -7.451 -8.718 -3.508 1.00 0.00 N ATOM 199 CA CYS A 13 -8.891 -8.920 -3.637 1.00 0.00 C ATOM 200 C CYS A 13 -9.632 -8.248 -2.488 1.00 0.00 C ATOM 201 O CYS A 13 -9.147 -8.233 -1.356 1.00 0.00 O ATOM 202 CB CYS A 13 -9.200 -10.417 -3.642 1.00 0.00 C ATOM 203 SG CYS A 13 -10.872 -10.702 -3.014 1.00 0.00 S ATOM 0 H CYS A 13 -7.134 -8.501 -2.563 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.224 -8.474 -4.574 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.110 -10.813 -4.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.475 -10.949 -3.026 1.00 0.00 H new ATOM 208 N LYS A 14 -10.808 -7.694 -2.779 1.00 0.00 N ATOM 209 CA LYS A 14 -11.593 -7.026 -1.745 1.00 0.00 C ATOM 210 C LYS A 14 -13.065 -7.392 -1.869 1.00 0.00 C ATOM 211 O LYS A 14 -13.670 -7.236 -2.930 1.00 0.00 O ATOM 212 CB LYS A 14 -11.430 -5.509 -1.857 1.00 0.00 C ATOM 213 CG LYS A 14 -10.664 -4.978 -0.642 1.00 0.00 C ATOM 214 CD LYS A 14 -11.568 -5.029 0.593 1.00 0.00 C ATOM 215 CE LYS A 14 -10.800 -5.638 1.769 1.00 0.00 C ATOM 216 NZ LYS A 14 -10.665 -7.108 1.567 1.00 0.00 N ATOM 0 H LYS A 14 -11.232 -7.694 -3.707 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.229 -7.357 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.896 -5.258 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.408 -5.033 -1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.767 -5.575 -0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.336 -3.955 -0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.908 -4.025 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.457 -5.622 0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.815 -5.179 1.850 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.324 -5.435 2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.219 -7.534 2.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.606 -7.527 1.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.075 -7.291 0.730 1.00 0.00 H new ATOM 230 N TRP A 15 -13.635 -7.877 -0.772 1.00 0.00 N ATOM 231 CA TRP A 15 -15.039 -8.263 -0.761 1.00 0.00 C ATOM 232 C TRP A 15 -15.932 -7.031 -0.804 1.00 0.00 C ATOM 233 O TRP A 15 -17.056 -7.079 -1.305 1.00 0.00 O ATOM 234 CB TRP A 15 -15.350 -9.077 0.495 1.00 0.00 C ATOM 235 CG TRP A 15 -14.077 -9.600 1.081 1.00 0.00 C ATOM 236 CD1 TRP A 15 -13.418 -10.703 0.654 1.00 0.00 C ATOM 237 CD2 TRP A 15 -13.298 -9.064 2.191 1.00 0.00 C ATOM 238 NE1 TRP A 15 -12.286 -10.876 1.431 1.00 0.00 N ATOM 239 CE2 TRP A 15 -12.169 -9.892 2.391 1.00 0.00 C ATOM 240 CE3 TRP A 15 -13.461 -7.950 3.035 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -11.235 -9.627 3.392 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -12.522 -7.679 4.045 1.00 0.00 C ATOM 243 CH2 TRP A 15 -11.411 -8.516 4.222 1.00 0.00 C ATOM 0 H TRP A 15 -13.150 -8.011 0.115 1.00 0.00 H new ATOM 0 HA TRP A 15 -15.235 -8.872 -1.644 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -15.870 -8.455 1.224 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -16.016 -9.904 0.249 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.725 -11.343 -0.160 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -11.619 -11.638 1.309 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -14.313 -7.299 2.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -10.382 -10.276 3.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -12.657 -6.822 4.688 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.692 -8.303 4.999 1.00 0.00 H new ATOM 254 N GLY A 16 -15.421 -5.926 -0.278 1.00 0.00 N ATOM 255 CA GLY A 16 -16.175 -4.679 -0.260 1.00 0.00 C ATOM 256 C GLY A 16 -15.765 -3.786 -1.424 1.00 0.00 C ATOM 257 O GLY A 16 -16.373 -2.742 -1.661 1.00 0.00 O ATOM 0 H GLY A 16 -14.492 -5.867 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -17.242 -4.893 -0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -16.004 -4.158 0.682 1.00 0.00 H new ATOM 261 N GLY A 17 -14.730 -4.208 -2.146 1.00 0.00 N ATOM 262 CA GLY A 17 -14.239 -3.445 -3.289 1.00 0.00 C ATOM 263 C GLY A 17 -14.466 -4.212 -4.585 1.00 0.00 C ATOM 264 O GLY A 17 -15.606 -4.459 -4.978 1.00 0.00 O ATOM 0 H GLY A 17 -14.217 -5.070 -1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.748 -2.483 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -13.176 -3.237 -3.165 1.00 0.00 H new ATOM 268 N THR A 18 -13.376 -4.586 -5.247 1.00 0.00 N ATOM 269 CA THR A 18 -13.480 -5.325 -6.499 1.00 0.00 C ATOM 270 C THR A 18 -13.495 -6.838 -6.233 1.00 0.00 C ATOM 271 O THR A 18 -12.790 -7.316 -5.336 1.00 0.00 O ATOM 272 CB THR A 18 -12.297 -4.980 -7.405 1.00 0.00 C ATOM 273 OG1 THR A 18 -11.123 -5.605 -6.906 1.00 0.00 O ATOM 274 CG2 THR A 18 -12.099 -3.463 -7.429 1.00 0.00 C ATOM 0 H THR A 18 -12.422 -4.392 -4.942 1.00 0.00 H new ATOM 0 HA THR A 18 -14.412 -5.044 -6.990 1.00 0.00 H new ATOM 0 HB THR A 18 -12.496 -5.335 -8.416 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.340 -5.062 -7.136 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.256 -3.216 -8.074 1.00 0.00 H new ATOM 0 HG22 THR A 18 -13.001 -2.984 -7.811 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.899 -3.106 -6.419 1.00 0.00 H new ATOM 282 N PRO A 19 -14.268 -7.604 -6.983 1.00 0.00 N ATOM 283 CA PRO A 19 -14.342 -9.083 -6.797 1.00 0.00 C ATOM 284 C PRO A 19 -13.093 -9.797 -7.309 1.00 0.00 C ATOM 285 O PRO A 19 -12.265 -9.209 -8.011 1.00 0.00 O ATOM 286 CB PRO A 19 -15.571 -9.495 -7.607 1.00 0.00 C ATOM 287 CG PRO A 19 -15.708 -8.457 -8.666 1.00 0.00 C ATOM 288 CD PRO A 19 -15.154 -7.159 -8.079 1.00 0.00 C ATOM 0 HA PRO A 19 -14.410 -9.353 -5.743 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -15.442 -10.486 -8.042 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -16.461 -9.536 -6.979 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -15.158 -8.743 -9.562 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -16.751 -8.336 -8.958 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -14.605 -6.586 -8.827 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.953 -6.517 -7.709 1.00 0.00 H new ATOM 296 N CYS A 20 -12.968 -11.071 -6.949 1.00 0.00 N ATOM 297 CA CYS A 20 -11.822 -11.869 -7.366 1.00 0.00 C ATOM 298 C CYS A 20 -12.201 -12.818 -8.497 1.00 0.00 C ATOM 299 O CYS A 20 -12.895 -13.812 -8.278 1.00 0.00 O ATOM 300 CB CYS A 20 -11.283 -12.675 -6.185 1.00 0.00 C ATOM 301 SG CYS A 20 -9.494 -12.874 -6.375 1.00 0.00 S ATOM 0 H CYS A 20 -13.644 -11.571 -6.371 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.050 -11.188 -7.725 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.508 -12.166 -5.248 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.768 -13.650 -6.142 1.00 0.00 H new ATOM 306 N CYS A 21 -11.740 -12.510 -9.705 1.00 0.00 N ATOM 307 CA CYS A 21 -12.042 -13.356 -10.858 1.00 0.00 C ATOM 308 C CYS A 21 -11.657 -14.805 -10.574 1.00 0.00 C ATOM 309 O CYS A 21 -12.522 -15.659 -10.375 1.00 0.00 O ATOM 310 CB CYS A 21 -11.288 -12.860 -12.094 1.00 0.00 C ATOM 311 SG CYS A 21 -12.475 -12.435 -13.393 1.00 0.00 S ATOM 0 H CYS A 21 -11.164 -11.694 -9.911 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.114 -13.303 -11.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.684 -11.989 -11.840 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.604 -13.630 -12.449 1.00 0.00 H new ATOM 316 N ARG A 22 -10.356 -15.076 -10.554 1.00 0.00 N ATOM 317 CA ARG A 22 -9.870 -16.427 -10.291 1.00 0.00 C ATOM 318 C ARG A 22 -9.419 -16.559 -8.840 1.00 0.00 C ATOM 319 O ARG A 22 -8.550 -15.819 -8.381 1.00 0.00 O ATOM 320 CB ARG A 22 -8.700 -16.751 -11.222 1.00 0.00 C ATOM 321 CG ARG A 22 -9.204 -16.855 -12.663 1.00 0.00 C ATOM 322 CD ARG A 22 -8.156 -16.280 -13.616 1.00 0.00 C ATOM 323 NE ARG A 22 -8.263 -14.826 -13.663 1.00 0.00 N ATOM 324 CZ ARG A 22 -9.098 -14.222 -14.502 1.00 0.00 C ATOM 325 NH1 ARG A 22 -9.175 -12.919 -14.517 1.00 0.00 N ATOM 326 NH2 ARG A 22 -9.842 -14.929 -15.309 1.00 0.00 N ATOM 0 H ARG A 22 -9.624 -14.384 -10.715 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.684 -17.129 -10.473 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.938 -15.976 -11.148 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.232 -17.688 -10.921 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.406 -17.896 -12.914 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.144 -16.313 -12.770 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.158 -16.568 -13.287 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.295 -16.695 -14.614 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.686 -14.262 -13.040 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.595 -12.367 -13.886 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.815 -12.453 -15.160 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.783 -15.947 -15.296 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.482 -14.463 -15.952 1.00 0.00 H new ATOM 340 N GLY A 23 -10.016 -17.506 -8.123 1.00 0.00 N ATOM 341 CA GLY A 23 -9.668 -17.725 -6.724 1.00 0.00 C ATOM 342 C GLY A 23 -10.403 -16.742 -5.820 1.00 0.00 C ATOM 343 O GLY A 23 -10.110 -15.546 -5.821 1.00 0.00 O ATOM 0 H GLY A 23 -10.738 -18.130 -8.484 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.920 -18.746 -6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.592 -17.613 -6.591 1.00 0.00 H new ATOM 347 N ARG A 24 -11.359 -17.254 -5.051 1.00 0.00 N ATOM 348 CA ARG A 24 -12.131 -16.411 -4.146 1.00 0.00 C ATOM 349 C ARG A 24 -11.649 -16.582 -2.709 1.00 0.00 C ATOM 350 O ARG A 24 -12.365 -16.252 -1.763 1.00 0.00 O ATOM 351 CB ARG A 24 -13.617 -16.766 -4.235 1.00 0.00 C ATOM 352 CG ARG A 24 -13.791 -18.285 -4.173 1.00 0.00 C ATOM 353 CD ARG A 24 -14.231 -18.806 -5.543 1.00 0.00 C ATOM 354 NE ARG A 24 -13.394 -18.236 -6.593 1.00 0.00 N ATOM 355 CZ ARG A 24 -13.846 -18.096 -7.835 1.00 0.00 C ATOM 356 NH1 ARG A 24 -13.078 -17.575 -8.753 1.00 0.00 N ATOM 357 NH2 ARG A 24 -15.055 -18.483 -8.140 1.00 0.00 N ATOM 0 H ARG A 24 -11.616 -18.241 -5.036 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.990 -15.372 -4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.163 -16.294 -3.418 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.038 -16.380 -5.164 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.854 -18.757 -3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.532 -18.546 -3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.164 -19.894 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.275 -18.548 -5.720 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.444 -17.939 -6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.132 -17.276 -8.517 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.424 -17.467 -9.706 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.655 -18.894 -7.424 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.400 -18.375 -9.094 1.00 0.00 H new ATOM 371 N GLY A 25 -10.434 -17.097 -2.549 1.00 0.00 N ATOM 372 CA GLY A 25 -9.875 -17.300 -1.220 1.00 0.00 C ATOM 373 C GLY A 25 -9.278 -16.006 -0.680 1.00 0.00 C ATOM 374 O GLY A 25 -8.117 -15.968 -0.275 1.00 0.00 O ATOM 0 H GLY A 25 -9.824 -17.379 -3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.652 -17.657 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.107 -18.072 -1.258 1.00 0.00 H new ATOM 378 N CYS A 26 -10.081 -14.946 -0.680 1.00 0.00 N ATOM 379 CA CYS A 26 -9.619 -13.654 -0.189 1.00 0.00 C ATOM 380 C CYS A 26 -9.527 -13.663 1.330 1.00 0.00 C ATOM 381 O CYS A 26 -10.539 -13.751 2.026 1.00 0.00 O ATOM 382 CB CYS A 26 -10.578 -12.543 -0.630 1.00 0.00 C ATOM 383 SG CYS A 26 -10.846 -12.633 -2.417 1.00 0.00 S ATOM 0 H CYS A 26 -11.046 -14.956 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.630 -13.466 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.528 -12.642 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.167 -11.569 -0.364 1.00 0.00 H new ATOM 388 N ILE A 27 -8.303 -13.565 1.833 1.00 0.00 N ATOM 389 CA ILE A 27 -8.068 -13.555 3.269 1.00 0.00 C ATOM 390 C ILE A 27 -7.251 -12.332 3.656 1.00 0.00 C ATOM 391 O ILE A 27 -6.419 -11.863 2.879 1.00 0.00 O ATOM 392 CB ILE A 27 -7.321 -14.817 3.679 1.00 0.00 C ATOM 393 CG1 ILE A 27 -7.200 -14.874 5.204 1.00 0.00 C ATOM 394 CG2 ILE A 27 -5.929 -14.788 3.061 1.00 0.00 C ATOM 395 CD1 ILE A 27 -6.460 -16.149 5.613 1.00 0.00 C ATOM 0 H ILE A 27 -7.458 -13.491 1.266 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.029 -13.520 3.783 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.865 -15.695 3.331 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.665 -13.998 5.569 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.191 -14.855 5.658 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.385 -15.688 3.348 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.014 -14.746 1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.391 -13.909 3.417 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.375 -16.188 6.699 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.013 -17.020 5.261 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.464 -16.149 5.171 1.00 0.00 H new ATOM 407 N CYS A 28 -7.494 -11.824 4.857 1.00 0.00 N ATOM 408 CA CYS A 28 -6.780 -10.651 5.344 1.00 0.00 C ATOM 409 C CYS A 28 -6.140 -10.937 6.695 1.00 0.00 C ATOM 410 O CYS A 28 -6.433 -11.947 7.334 1.00 0.00 O ATOM 411 CB CYS A 28 -7.746 -9.475 5.482 1.00 0.00 C ATOM 412 SG CYS A 28 -7.096 -8.044 4.585 1.00 0.00 S ATOM 0 H CYS A 28 -8.178 -12.205 5.511 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.998 -10.402 4.627 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.725 -9.748 5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.883 -9.226 6.534 1.00 0.00 H new ATOM 417 N SER A 29 -5.266 -10.036 7.125 1.00 0.00 N ATOM 418 CA SER A 29 -4.589 -10.196 8.406 1.00 0.00 C ATOM 419 C SER A 29 -5.522 -9.824 9.556 1.00 0.00 C ATOM 420 O SER A 29 -6.485 -9.081 9.372 1.00 0.00 O ATOM 421 CB SER A 29 -3.344 -9.310 8.455 1.00 0.00 C ATOM 422 OG SER A 29 -2.274 -9.966 7.789 1.00 0.00 O ATOM 0 H SER A 29 -5.010 -9.193 6.611 1.00 0.00 H new ATOM 0 HA SER A 29 -4.297 -11.241 8.511 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.548 -8.350 7.981 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.071 -9.103 9.490 1.00 0.00 H new ATOM 0 HG SER A 29 -1.475 -9.400 7.817 1.00 0.00 H new ATOM 428 N ILE A 30 -5.226 -10.346 10.742 1.00 0.00 N ATOM 429 CA ILE A 30 -6.038 -10.065 11.916 1.00 0.00 C ATOM 430 C ILE A 30 -6.427 -8.590 11.967 1.00 0.00 C ATOM 431 O ILE A 30 -7.431 -8.221 12.577 1.00 0.00 O ATOM 432 CB ILE A 30 -5.263 -10.439 13.174 1.00 0.00 C ATOM 433 CG1 ILE A 30 -6.204 -10.443 14.378 1.00 0.00 C ATOM 434 CG2 ILE A 30 -4.147 -9.429 13.404 1.00 0.00 C ATOM 435 CD1 ILE A 30 -6.488 -11.888 14.789 1.00 0.00 C ATOM 0 H ILE A 30 -4.432 -10.963 10.913 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.950 -10.658 11.858 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.834 -11.433 13.049 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -5.754 -9.898 15.208 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.135 -9.933 14.129 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.593 -9.697 14.304 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.472 -9.432 12.548 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.576 -8.434 13.525 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.159 -11.897 15.648 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.955 -12.417 13.958 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.553 -12.381 15.054 1.00 0.00 H new ATOM 447 N MET A 31 -5.625 -7.749 11.323 1.00 0.00 N ATOM 448 CA MET A 31 -5.892 -6.316 11.304 1.00 0.00 C ATOM 449 C MET A 31 -6.806 -5.952 10.139 1.00 0.00 C ATOM 450 O MET A 31 -7.820 -5.278 10.322 1.00 0.00 O ATOM 451 CB MET A 31 -4.576 -5.547 11.187 1.00 0.00 C ATOM 452 CG MET A 31 -3.544 -6.161 12.135 1.00 0.00 C ATOM 453 SD MET A 31 -2.449 -4.861 12.758 1.00 0.00 S ATOM 454 CE MET A 31 -2.935 -4.967 14.499 1.00 0.00 C ATOM 0 H MET A 31 -4.790 -8.033 10.810 1.00 0.00 H new ATOM 0 HA MET A 31 -6.392 -6.045 12.234 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.211 -5.583 10.161 1.00 0.00 H new ATOM 0 HB3 MET A 31 -4.732 -4.497 11.433 1.00 0.00 H new ATOM 0 HG2 MET A 31 -4.047 -6.657 12.965 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.963 -6.922 11.614 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.371 -4.237 15.079 1.00 0.00 H new ATOM 0 HE2 MET A 31 -4.001 -4.760 14.592 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.726 -5.969 14.875 1.00 0.00 H new ATOM 464 N GLY A 32 -6.440 -6.404 8.943 1.00 0.00 N ATOM 465 CA GLY A 32 -7.234 -6.124 7.751 1.00 0.00 C ATOM 466 C GLY A 32 -6.512 -5.148 6.827 1.00 0.00 C ATOM 467 O GLY A 32 -6.987 -4.038 6.586 1.00 0.00 O ATOM 0 H GLY A 32 -5.604 -6.963 8.774 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.435 -7.053 7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.199 -5.708 8.042 1.00 0.00 H new ATOM 471 N THR A 33 -5.364 -5.573 6.308 1.00 0.00 N ATOM 472 CA THR A 33 -4.587 -4.731 5.406 1.00 0.00 C ATOM 473 C THR A 33 -3.906 -5.583 4.343 1.00 0.00 C ATOM 474 O THR A 33 -3.478 -5.074 3.306 1.00 0.00 O ATOM 475 CB THR A 33 -3.532 -3.950 6.195 1.00 0.00 C ATOM 476 OG1 THR A 33 -2.614 -3.351 5.290 1.00 0.00 O ATOM 477 CG2 THR A 33 -2.782 -4.899 7.131 1.00 0.00 C ATOM 0 H THR A 33 -4.954 -6.488 6.495 1.00 0.00 H new ATOM 0 HA THR A 33 -5.263 -4.029 4.918 1.00 0.00 H new ATOM 0 HB THR A 33 -4.021 -3.175 6.785 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.939 -2.849 5.793 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.032 -4.340 7.691 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.486 -5.357 7.825 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.292 -5.677 6.545 1.00 0.00 H new ATOM 485 N ASN A 34 -3.817 -6.881 4.606 1.00 0.00 N ATOM 486 CA ASN A 34 -3.195 -7.806 3.667 1.00 0.00 C ATOM 487 C ASN A 34 -4.257 -8.674 3.003 1.00 0.00 C ATOM 488 O ASN A 34 -4.147 -9.900 2.982 1.00 0.00 O ATOM 489 CB ASN A 34 -2.189 -8.696 4.399 1.00 0.00 C ATOM 490 CG ASN A 34 -1.134 -9.204 3.422 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.158 -10.371 3.032 1.00 0.00 O ATOM 492 ND2 ASN A 34 -0.202 -8.392 3.003 1.00 0.00 N ATOM 0 H ASN A 34 -4.167 -7.316 5.460 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.676 -7.230 2.901 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.712 -8.135 5.203 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.705 -9.538 4.861 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.508 -8.724 2.351 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.184 -7.425 3.328 1.00 0.00 H new ATOM 499 N CYS A 35 -5.290 -8.032 2.463 1.00 0.00 N ATOM 500 CA CYS A 35 -6.365 -8.760 1.805 1.00 0.00 C ATOM 501 C CYS A 35 -5.892 -9.295 0.458 1.00 0.00 C ATOM 502 O CYS A 35 -6.071 -8.647 -0.574 1.00 0.00 O ATOM 503 CB CYS A 35 -7.570 -7.841 1.601 1.00 0.00 C ATOM 504 SG CYS A 35 -8.481 -7.685 3.158 1.00 0.00 S ATOM 0 H CYS A 35 -5.403 -7.018 2.469 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.657 -9.599 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.239 -6.860 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.221 -8.244 0.825 1.00 0.00 H new ATOM 509 N GLU A 36 -5.279 -10.476 0.476 1.00 0.00 N ATOM 510 CA GLU A 36 -4.771 -11.079 -0.752 1.00 0.00 C ATOM 511 C GLU A 36 -5.697 -12.180 -1.257 1.00 0.00 C ATOM 512 O GLU A 36 -6.392 -12.825 -0.474 1.00 0.00 O ATOM 513 CB GLU A 36 -3.387 -11.674 -0.499 1.00 0.00 C ATOM 514 CG GLU A 36 -2.323 -10.583 -0.635 1.00 0.00 C ATOM 515 CD GLU A 36 -1.000 -11.065 -0.048 1.00 0.00 C ATOM 516 OE1 GLU A 36 -0.980 -12.156 0.499 1.00 0.00 O ATOM 517 OE2 GLU A 36 -0.027 -10.337 -0.153 1.00 0.00 O ATOM 0 H GLU A 36 -5.123 -11.029 1.319 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.716 -10.297 -1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.346 -12.113 0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.191 -12.477 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.190 -10.322 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.650 -9.679 -0.121 1.00 0.00 H new ATOM 524 N CYS A 37 -5.688 -12.399 -2.573 1.00 0.00 N ATOM 525 CA CYS A 37 -6.522 -13.438 -3.170 1.00 0.00 C ATOM 526 C CYS A 37 -5.708 -14.695 -3.428 1.00 0.00 C ATOM 527 O CYS A 37 -4.718 -14.664 -4.163 1.00 0.00 O ATOM 528 CB CYS A 37 -7.127 -12.960 -4.488 1.00 0.00 C ATOM 529 SG CYS A 37 -8.864 -13.461 -4.550 1.00 0.00 S ATOM 0 H CYS A 37 -5.118 -11.876 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.324 -13.661 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.044 -11.876 -4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.581 -13.386 -5.330 1.00 0.00 H new ATOM 534 N LYS A 38 -6.134 -15.797 -2.819 1.00 0.00 N ATOM 535 CA LYS A 38 -5.442 -17.070 -2.981 1.00 0.00 C ATOM 536 C LYS A 38 -6.434 -18.173 -3.361 1.00 0.00 C ATOM 537 O LYS A 38 -7.636 -18.038 -3.121 1.00 0.00 O ATOM 538 CB LYS A 38 -4.750 -17.441 -1.671 1.00 0.00 C ATOM 539 CG LYS A 38 -4.731 -16.228 -0.739 1.00 0.00 C ATOM 540 CD LYS A 38 -3.910 -16.556 0.511 1.00 0.00 C ATOM 541 CE LYS A 38 -4.540 -17.744 1.244 1.00 0.00 C ATOM 542 NZ LYS A 38 -3.932 -19.012 0.749 1.00 0.00 N ATOM 0 H LYS A 38 -6.952 -15.834 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.703 -16.971 -3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.272 -18.270 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.732 -17.777 -1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.302 -15.368 -1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.748 -15.956 -0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.883 -16.791 0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.871 -15.689 1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.382 -17.648 2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.618 -17.756 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.678 -19.630 0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.246 -18.798 -0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.447 -19.494 1.533 1.00 0.00 H new ATOM 556 N PRO A 39 -5.961 -19.259 -3.934 1.00 0.00 N ATOM 557 CA PRO A 39 -6.838 -20.401 -4.328 1.00 0.00 C ATOM 558 C PRO A 39 -7.821 -20.782 -3.223 1.00 0.00 C ATOM 559 O PRO A 39 -7.851 -20.163 -2.160 1.00 0.00 O ATOM 560 CB PRO A 39 -5.858 -21.547 -4.580 1.00 0.00 C ATOM 561 CG PRO A 39 -4.557 -20.905 -4.921 1.00 0.00 C ATOM 562 CD PRO A 39 -4.550 -19.516 -4.280 1.00 0.00 C ATOM 0 HA PRO A 39 -7.453 -20.155 -5.193 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.762 -22.180 -3.698 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.204 -22.185 -5.393 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.725 -21.503 -4.550 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.438 -20.829 -6.002 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -3.914 -19.491 -3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -4.167 -18.763 -4.969 1.00 0.00 H new