USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 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= -0.31 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 49:sc= 0.47 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 -14:sc= 0.479! USER MOD Single : A 34 ASN : amide:sc= -0.431 K(o=-0.43,f=0.68) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -13.802 -4.778 -12.050 1.00 0.00 N ATOM 74 CA CYS A 5 -13.033 -5.793 -11.336 1.00 0.00 C ATOM 75 C CYS A 5 -11.550 -5.663 -11.659 1.00 0.00 C ATOM 76 O CYS A 5 -11.160 -4.892 -12.536 1.00 0.00 O ATOM 77 CB CYS A 5 -13.510 -7.200 -11.704 1.00 0.00 C ATOM 78 SG CYS A 5 -12.382 -7.920 -12.922 1.00 0.00 S ATOM 0 HA CYS A 5 -13.186 -5.636 -10.268 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -13.549 -7.827 -10.813 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -14.521 -7.158 -12.109 1.00 0.00 H new ATOM 83 N ILE A 6 -10.730 -6.424 -10.943 1.00 0.00 N ATOM 84 CA ILE A 6 -9.290 -6.393 -11.153 1.00 0.00 C ATOM 85 C ILE A 6 -8.950 -6.583 -12.624 1.00 0.00 C ATOM 86 O ILE A 6 -9.834 -6.602 -13.480 1.00 0.00 O ATOM 87 CB ILE A 6 -8.611 -7.486 -10.314 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.335 -8.831 -10.469 1.00 0.00 C ATOM 89 CG2 ILE A 6 -8.640 -7.090 -8.837 1.00 0.00 C ATOM 90 CD1 ILE A 6 -9.052 -9.423 -11.849 1.00 0.00 C ATOM 0 H ILE A 6 -11.038 -7.068 -10.214 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.921 -5.417 -10.839 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.584 -7.590 -10.665 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.005 -9.522 -9.693 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.408 -8.693 -10.337 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.158 -7.866 -8.243 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.109 -6.148 -8.702 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.674 -6.973 -8.512 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.570 -10.377 -11.949 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.404 -8.736 -12.619 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.979 -9.579 -11.965 1.00 0.00 H new ATOM 102 N ALA A 7 -7.664 -6.734 -12.912 1.00 0.00 N ATOM 103 CA ALA A 7 -7.221 -6.930 -14.286 1.00 0.00 C ATOM 104 C ALA A 7 -5.961 -7.788 -14.327 1.00 0.00 C ATOM 105 O ALA A 7 -4.897 -7.330 -14.745 1.00 0.00 O ATOM 106 CB ALA A 7 -6.946 -5.579 -14.944 1.00 0.00 C ATOM 0 H ALA A 7 -6.915 -6.725 -12.220 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.012 -7.444 -14.833 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.615 -5.735 -15.971 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.858 -4.982 -14.943 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.168 -5.055 -14.388 1.00 0.00 H new ATOM 112 N LYS A 8 -6.087 -9.032 -13.879 1.00 0.00 N ATOM 113 CA LYS A 8 -4.959 -9.945 -13.855 1.00 0.00 C ATOM 114 C LYS A 8 -5.421 -11.369 -13.555 1.00 0.00 C ATOM 115 O LYS A 8 -4.666 -12.327 -13.728 1.00 0.00 O ATOM 116 CB LYS A 8 -3.964 -9.504 -12.797 1.00 0.00 C ATOM 117 CG LYS A 8 -4.694 -9.144 -11.508 1.00 0.00 C ATOM 118 CD LYS A 8 -3.676 -8.624 -10.509 1.00 0.00 C ATOM 119 CE LYS A 8 -4.344 -8.454 -9.145 1.00 0.00 C ATOM 120 NZ LYS A 8 -3.411 -7.758 -8.216 1.00 0.00 N ATOM 0 H LYS A 8 -6.959 -9.428 -13.529 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.484 -9.930 -14.836 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.246 -10.302 -12.607 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.398 -8.644 -13.155 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.455 -8.388 -11.702 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.207 -10.018 -11.106 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.839 -9.317 -10.432 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.271 -7.671 -10.849 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.265 -7.881 -9.249 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.619 -9.428 -8.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.867 -7.643 -7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.544 -8.322 -8.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.170 -6.823 -8.602 1.00 0.00 H new ATOM 134 N ASP A 9 -6.662 -11.499 -13.097 1.00 0.00 N ATOM 135 CA ASP A 9 -7.214 -12.809 -12.767 1.00 0.00 C ATOM 136 C ASP A 9 -6.459 -13.424 -11.592 1.00 0.00 C ATOM 137 O ASP A 9 -5.231 -13.521 -11.613 1.00 0.00 O ATOM 138 CB ASP A 9 -7.125 -13.739 -13.978 1.00 0.00 C ATOM 139 CG ASP A 9 -7.419 -12.961 -15.256 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.387 -12.219 -15.265 1.00 0.00 O ATOM 141 OD2 ASP A 9 -6.670 -13.117 -16.207 1.00 0.00 O ATOM 0 H ASP A 9 -7.301 -10.719 -12.946 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.260 -12.682 -12.488 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.131 -14.183 -14.033 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.835 -14.559 -13.870 1.00 0.00 H new ATOM 146 N TYR A 10 -7.199 -13.835 -10.568 1.00 0.00 N ATOM 147 CA TYR A 10 -6.587 -14.435 -9.389 1.00 0.00 C ATOM 148 C TYR A 10 -5.447 -13.563 -8.875 1.00 0.00 C ATOM 149 O TYR A 10 -5.139 -12.523 -9.458 1.00 0.00 O ATOM 150 CB TYR A 10 -6.053 -15.827 -9.730 1.00 0.00 C ATOM 151 CG TYR A 10 -7.100 -16.587 -10.509 1.00 0.00 C ATOM 152 CD1 TYR A 10 -7.119 -16.517 -11.907 1.00 0.00 C ATOM 153 CD2 TYR A 10 -8.049 -17.362 -9.834 1.00 0.00 C ATOM 154 CE1 TYR A 10 -8.086 -17.223 -12.630 1.00 0.00 C ATOM 155 CE2 TYR A 10 -9.018 -18.068 -10.558 1.00 0.00 C ATOM 156 CZ TYR A 10 -9.037 -17.998 -11.956 1.00 0.00 C ATOM 157 OH TYR A 10 -9.989 -18.696 -12.668 1.00 0.00 O ATOM 0 H TYR A 10 -8.216 -13.764 -10.530 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.346 -14.517 -8.611 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.137 -15.744 -10.315 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.800 -16.366 -8.817 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.387 -15.918 -12.427 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.034 -17.416 -8.755 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.099 -17.170 -13.709 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.751 -18.667 -10.038 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.570 -19.183 -12.047 1.00 0.00 H new ATOM 167 N GLY A 11 -4.823 -13.993 -7.780 1.00 0.00 N ATOM 168 CA GLY A 11 -3.716 -13.243 -7.195 1.00 0.00 C ATOM 169 C GLY A 11 -4.127 -12.616 -5.866 1.00 0.00 C ATOM 170 O GLY A 11 -4.325 -13.318 -4.875 1.00 0.00 O ATOM 0 H GLY A 11 -5.064 -14.851 -7.284 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.864 -13.905 -7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.394 -12.464 -7.886 1.00 0.00 H new ATOM 174 N ARG A 12 -4.255 -11.290 -5.857 1.00 0.00 N ATOM 175 CA ARG A 12 -4.644 -10.570 -4.648 1.00 0.00 C ATOM 176 C ARG A 12 -6.005 -9.908 -4.838 1.00 0.00 C ATOM 177 O ARG A 12 -6.289 -9.343 -5.893 1.00 0.00 O ATOM 178 CB ARG A 12 -3.601 -9.503 -4.314 1.00 0.00 C ATOM 179 CG ARG A 12 -3.671 -9.176 -2.821 1.00 0.00 C ATOM 180 CD ARG A 12 -3.187 -7.743 -2.588 1.00 0.00 C ATOM 181 NE ARG A 12 -4.142 -6.792 -3.143 1.00 0.00 N ATOM 182 CZ ARG A 12 -5.302 -6.550 -2.541 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.140 -5.694 -3.057 1.00 0.00 N ATOM 184 NH2 ARG A 12 -5.602 -7.170 -1.433 1.00 0.00 N ATOM 0 H ARG A 12 -4.096 -10.695 -6.670 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.707 -11.284 -3.827 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.604 -9.859 -4.573 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.782 -8.604 -4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.694 -9.289 -2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.055 -9.875 -2.256 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.062 -7.563 -1.520 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.211 -7.601 -3.051 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.916 -6.303 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.905 -5.210 -3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.030 -5.509 -2.594 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.947 -7.840 -1.030 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.492 -6.985 -0.970 1.00 0.00 H new ATOM 198 N CYS A 13 -6.847 -9.987 -3.811 1.00 0.00 N ATOM 199 CA CYS A 13 -8.179 -9.396 -3.883 1.00 0.00 C ATOM 200 C CYS A 13 -8.575 -8.798 -2.539 1.00 0.00 C ATOM 201 O CYS A 13 -7.825 -8.884 -1.566 1.00 0.00 O ATOM 202 CB CYS A 13 -9.196 -10.467 -4.270 1.00 0.00 C ATOM 203 SG CYS A 13 -8.989 -11.901 -3.182 1.00 0.00 S ATOM 0 H CYS A 13 -6.633 -10.450 -2.928 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.165 -8.606 -4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.209 -10.073 -4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.056 -10.761 -5.310 1.00 0.00 H new ATOM 208 N LYS A 14 -9.760 -8.196 -2.487 1.00 0.00 N ATOM 209 CA LYS A 14 -10.240 -7.599 -1.245 1.00 0.00 C ATOM 210 C LYS A 14 -11.762 -7.486 -1.254 1.00 0.00 C ATOM 211 O LYS A 14 -12.340 -6.779 -2.079 1.00 0.00 O ATOM 212 CB LYS A 14 -9.617 -6.217 -1.053 1.00 0.00 C ATOM 213 CG LYS A 14 -10.156 -5.591 0.235 1.00 0.00 C ATOM 214 CD LYS A 14 -9.068 -4.729 0.875 1.00 0.00 C ATOM 215 CE LYS A 14 -8.582 -3.688 -0.134 1.00 0.00 C ATOM 216 NZ LYS A 14 -8.327 -2.398 0.566 1.00 0.00 N ATOM 0 H LYS A 14 -10.398 -8.109 -3.278 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.945 -8.244 -0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.531 -6.299 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.850 -5.579 -1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.035 -4.984 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.471 -6.372 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.458 -4.234 1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.236 -5.355 1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.671 -4.036 -0.621 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.328 -3.548 -0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.996 -1.690 -0.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.206 -2.065 1.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.600 -2.537 1.297 1.00 0.00 H new ATOM 230 N TRP A 15 -12.407 -8.188 -0.328 1.00 0.00 N ATOM 231 CA TRP A 15 -13.864 -8.156 -0.240 1.00 0.00 C ATOM 232 C TRP A 15 -14.362 -6.715 -0.205 1.00 0.00 C ATOM 233 O TRP A 15 -13.769 -5.860 0.452 1.00 0.00 O ATOM 234 CB TRP A 15 -14.343 -8.892 1.013 1.00 0.00 C ATOM 235 CG TRP A 15 -13.163 -9.394 1.777 1.00 0.00 C ATOM 236 CD1 TRP A 15 -12.362 -10.412 1.388 1.00 0.00 C ATOM 237 CD2 TRP A 15 -12.639 -8.921 3.050 1.00 0.00 C ATOM 238 NE1 TRP A 15 -11.373 -10.588 2.337 1.00 0.00 N ATOM 239 CE2 TRP A 15 -11.502 -9.693 3.383 1.00 0.00 C ATOM 240 CE3 TRP A 15 -13.035 -7.904 3.937 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -10.783 -9.465 4.557 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -12.314 -7.672 5.119 1.00 0.00 C ATOM 243 CH2 TRP A 15 -11.189 -8.451 5.429 1.00 0.00 C ATOM 0 H TRP A 15 -11.951 -8.780 0.366 1.00 0.00 H new ATOM 0 HA TRP A 15 -14.268 -8.654 -1.121 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -14.936 -8.223 1.637 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.990 -9.724 0.734 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.476 -10.992 0.484 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -10.638 -11.292 2.274 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -13.899 -7.298 3.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.918 -10.068 4.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -12.627 -6.889 5.794 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.638 -8.267 6.340 1.00 0.00 H new ATOM 254 N GLY A 16 -15.454 -6.453 -0.916 1.00 0.00 N ATOM 255 CA GLY A 16 -16.018 -5.108 -0.957 1.00 0.00 C ATOM 256 C GLY A 16 -15.136 -4.174 -1.779 1.00 0.00 C ATOM 257 O GLY A 16 -15.636 -3.306 -2.496 1.00 0.00 O ATOM 0 H GLY A 16 -15.962 -7.146 -1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -17.019 -5.142 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -16.120 -4.721 0.057 1.00 0.00 H new ATOM 261 N GLY A 17 -13.822 -4.354 -1.671 1.00 0.00 N ATOM 262 CA GLY A 17 -12.879 -3.521 -2.411 1.00 0.00 C ATOM 263 C GLY A 17 -12.507 -4.172 -3.734 1.00 0.00 C ATOM 264 O GLY A 17 -13.341 -4.831 -4.353 1.00 0.00 O ATOM 0 H GLY A 17 -13.388 -5.065 -1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.319 -2.540 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.981 -3.361 -1.814 1.00 0.00 H new ATOM 268 N THR A 18 -11.248 -3.989 -4.153 1.00 0.00 N ATOM 269 CA THR A 18 -10.766 -4.554 -5.415 1.00 0.00 C ATOM 270 C THR A 18 -11.398 -5.930 -5.670 1.00 0.00 C ATOM 271 O THR A 18 -10.913 -6.943 -5.157 1.00 0.00 O ATOM 272 CB THR A 18 -9.240 -4.698 -5.353 1.00 0.00 C ATOM 273 OG1 THR A 18 -8.874 -5.394 -4.168 1.00 0.00 O ATOM 274 CG2 THR A 18 -8.593 -3.309 -5.353 1.00 0.00 C ATOM 0 H THR A 18 -10.549 -3.455 -3.637 1.00 0.00 H new ATOM 0 HA THR A 18 -11.047 -3.886 -6.229 1.00 0.00 H new ATOM 0 HB THR A 18 -8.895 -5.258 -6.222 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.420 -6.204 -4.082 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.509 -3.413 -5.309 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.870 -2.779 -6.264 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.939 -2.746 -4.486 1.00 0.00 H new ATOM 282 N PRO A 19 -12.479 -5.997 -6.437 1.00 0.00 N ATOM 283 CA PRO A 19 -13.167 -7.294 -6.731 1.00 0.00 C ATOM 284 C PRO A 19 -12.260 -8.266 -7.474 1.00 0.00 C ATOM 285 O PRO A 19 -11.308 -7.853 -8.136 1.00 0.00 O ATOM 286 CB PRO A 19 -14.366 -6.903 -7.607 1.00 0.00 C ATOM 287 CG PRO A 19 -14.551 -5.437 -7.412 1.00 0.00 C ATOM 288 CD PRO A 19 -13.169 -4.870 -7.107 1.00 0.00 C ATOM 0 HA PRO A 19 -13.459 -7.807 -5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -14.178 -7.137 -8.655 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -15.260 -7.452 -7.313 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.972 -4.976 -8.305 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -15.243 -5.238 -6.594 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -12.650 -4.564 -8.015 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -13.227 -3.993 -6.462 1.00 0.00 H new ATOM 296 N CYS A 20 -12.569 -9.555 -7.367 1.00 0.00 N ATOM 297 CA CYS A 20 -11.780 -10.583 -8.040 1.00 0.00 C ATOM 298 C CYS A 20 -12.594 -11.233 -9.153 1.00 0.00 C ATOM 299 O CYS A 20 -13.458 -12.070 -8.895 1.00 0.00 O ATOM 300 CB CYS A 20 -11.341 -11.652 -7.037 1.00 0.00 C ATOM 301 SG CYS A 20 -9.678 -12.224 -7.463 1.00 0.00 S ATOM 0 H CYS A 20 -13.355 -9.912 -6.824 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.898 -10.111 -8.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.350 -11.244 -6.026 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -12.040 -12.488 -7.050 1.00 0.00 H new ATOM 306 N CYS A 21 -12.314 -10.841 -10.392 1.00 0.00 N ATOM 307 CA CYS A 21 -13.034 -11.398 -11.534 1.00 0.00 C ATOM 308 C CYS A 21 -13.039 -12.923 -11.472 1.00 0.00 C ATOM 309 O CYS A 21 -14.071 -13.538 -11.199 1.00 0.00 O ATOM 310 CB CYS A 21 -12.383 -10.945 -12.841 1.00 0.00 C ATOM 311 SG CYS A 21 -13.337 -9.583 -13.553 1.00 0.00 S ATOM 0 H CYS A 21 -11.603 -10.149 -10.630 1.00 0.00 H new ATOM 0 HA CYS A 21 -14.062 -11.037 -11.498 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.357 -10.627 -12.657 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.337 -11.777 -13.544 1.00 0.00 H new ATOM 316 N ARG A 22 -11.881 -13.528 -11.723 1.00 0.00 N ATOM 317 CA ARG A 22 -11.766 -14.982 -11.687 1.00 0.00 C ATOM 318 C ARG A 22 -11.060 -15.425 -10.409 1.00 0.00 C ATOM 319 O ARG A 22 -9.852 -15.233 -10.264 1.00 0.00 O ATOM 320 CB ARG A 22 -10.977 -15.476 -12.905 1.00 0.00 C ATOM 321 CG ARG A 22 -11.616 -14.946 -14.193 1.00 0.00 C ATOM 322 CD ARG A 22 -13.058 -15.449 -14.306 1.00 0.00 C ATOM 323 NE ARG A 22 -13.980 -14.494 -13.701 1.00 0.00 N ATOM 324 CZ ARG A 22 -14.291 -13.354 -14.312 1.00 0.00 C ATOM 325 NH1 ARG A 22 -15.127 -12.521 -13.755 1.00 0.00 N ATOM 326 NH2 ARG A 22 -13.759 -13.068 -15.469 1.00 0.00 N ATOM 0 H ARG A 22 -11.016 -13.038 -11.952 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.768 -15.410 -11.708 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.942 -15.141 -12.838 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.959 -16.566 -12.920 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.601 -13.856 -14.195 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.039 -15.274 -15.057 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.316 -15.599 -15.354 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.152 -16.417 -13.813 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.394 -14.704 -12.793 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.542 -12.744 -12.850 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.365 -11.647 -14.224 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.105 -13.719 -15.904 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.997 -12.194 -15.938 1.00 0.00 H new ATOM 340 N GLY A 23 -11.818 -16.010 -9.486 1.00 0.00 N ATOM 341 CA GLY A 23 -11.249 -16.469 -8.223 1.00 0.00 C ATOM 342 C GLY A 23 -12.119 -16.039 -7.053 1.00 0.00 C ATOM 343 O GLY A 23 -11.805 -15.078 -6.350 1.00 0.00 O ATOM 0 H GLY A 23 -12.819 -16.176 -9.587 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.156 -17.555 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.244 -16.065 -8.103 1.00 0.00 H new ATOM 347 N ARG A 24 -13.217 -16.753 -6.851 1.00 0.00 N ATOM 348 CA ARG A 24 -14.128 -16.440 -5.775 1.00 0.00 C ATOM 349 C ARG A 24 -13.597 -16.980 -4.451 1.00 0.00 C ATOM 350 O ARG A 24 -14.265 -16.898 -3.421 1.00 0.00 O ATOM 351 CB ARG A 24 -15.488 -17.056 -6.088 1.00 0.00 C ATOM 352 CG ARG A 24 -16.567 -16.313 -5.313 1.00 0.00 C ATOM 353 CD ARG A 24 -17.072 -15.126 -6.136 1.00 0.00 C ATOM 354 NE ARG A 24 -17.525 -14.055 -5.256 1.00 0.00 N ATOM 355 CZ ARG A 24 -17.842 -12.857 -5.739 1.00 0.00 C ATOM 356 NH1 ARG A 24 -18.242 -11.912 -4.933 1.00 0.00 N ATOM 357 NH2 ARG A 24 -17.753 -12.628 -7.020 1.00 0.00 N ATOM 0 H ARG A 24 -13.493 -17.552 -7.422 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.225 -15.358 -5.684 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.688 -16.999 -7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.492 -18.112 -5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.393 -16.987 -5.085 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.168 -15.964 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.276 -14.760 -6.785 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.890 -15.445 -6.783 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.600 -14.227 -4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.312 -12.092 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.485 -10.994 -5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.441 -13.367 -7.650 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.996 -11.710 -7.392 1.00 0.00 H new ATOM 371 N GLY A 25 -12.385 -17.524 -4.480 1.00 0.00 N ATOM 372 CA GLY A 25 -11.777 -18.061 -3.271 1.00 0.00 C ATOM 373 C GLY A 25 -10.841 -17.037 -2.644 1.00 0.00 C ATOM 374 O GLY A 25 -9.627 -17.229 -2.609 1.00 0.00 O ATOM 0 H GLY A 25 -11.810 -17.604 -5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.554 -18.337 -2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.224 -18.970 -3.508 1.00 0.00 H new ATOM 378 N CYS A 26 -11.413 -15.944 -2.151 1.00 0.00 N ATOM 379 CA CYS A 26 -10.621 -14.892 -1.527 1.00 0.00 C ATOM 380 C CYS A 26 -10.619 -15.048 -0.016 1.00 0.00 C ATOM 381 O CYS A 26 -11.587 -14.697 0.659 1.00 0.00 O ATOM 382 CB CYS A 26 -11.192 -13.522 -1.896 1.00 0.00 C ATOM 383 SG CYS A 26 -10.617 -13.041 -3.542 1.00 0.00 S ATOM 0 H CYS A 26 -12.417 -15.764 -2.171 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.597 -14.972 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.281 -13.555 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.882 -12.779 -1.161 1.00 0.00 H new ATOM 388 N ILE A 27 -9.516 -15.565 0.503 1.00 0.00 N ATOM 389 CA ILE A 27 -9.374 -15.759 1.941 1.00 0.00 C ATOM 390 C ILE A 27 -8.365 -14.768 2.497 1.00 0.00 C ATOM 391 O ILE A 27 -7.513 -14.266 1.768 1.00 0.00 O ATOM 392 CB ILE A 27 -8.897 -17.176 2.238 1.00 0.00 C ATOM 393 CG1 ILE A 27 -8.690 -17.345 3.741 1.00 0.00 C ATOM 394 CG2 ILE A 27 -7.577 -17.405 1.516 1.00 0.00 C ATOM 395 CD1 ILE A 27 -8.920 -18.808 4.116 1.00 0.00 C ATOM 0 H ILE A 27 -8.708 -15.857 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 27 -10.345 -15.600 2.411 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.641 -17.897 1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.681 -17.040 4.018 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.379 -16.703 4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.222 -18.415 1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.723 -17.280 0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -6.840 -16.684 1.869 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.774 -18.936 5.189 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.938 -19.096 3.852 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.213 -19.438 3.576 1.00 0.00 H new ATOM 407 N CYS A 28 -8.470 -14.498 3.788 1.00 0.00 N ATOM 408 CA CYS A 28 -7.566 -13.563 4.448 1.00 0.00 C ATOM 409 C CYS A 28 -7.030 -14.158 5.749 1.00 0.00 C ATOM 410 O CYS A 28 -7.430 -15.249 6.154 1.00 0.00 O ATOM 411 CB CYS A 28 -8.309 -12.262 4.756 1.00 0.00 C ATOM 412 SG CYS A 28 -7.418 -10.862 4.031 1.00 0.00 S ATOM 0 H CYS A 28 -9.172 -14.912 4.402 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.727 -13.363 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.322 -12.307 4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.398 -12.130 5.834 1.00 0.00 H new ATOM 417 N SER A 29 -6.127 -13.428 6.399 1.00 0.00 N ATOM 418 CA SER A 29 -5.545 -13.888 7.658 1.00 0.00 C ATOM 419 C SER A 29 -6.402 -13.443 8.842 1.00 0.00 C ATOM 420 O SER A 29 -7.284 -12.595 8.695 1.00 0.00 O ATOM 421 CB SER A 29 -4.131 -13.328 7.817 1.00 0.00 C ATOM 422 OG SER A 29 -3.334 -14.259 8.536 1.00 0.00 O ATOM 0 H SER A 29 -5.784 -12.522 6.078 1.00 0.00 H new ATOM 0 HA SER A 29 -5.506 -14.977 7.639 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.692 -13.136 6.838 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.162 -12.375 8.345 1.00 0.00 H new ATOM 0 HG SER A 29 -2.427 -13.903 8.638 1.00 0.00 H new ATOM 428 N ILE A 30 -6.139 -14.018 10.012 1.00 0.00 N ATOM 429 CA ILE A 30 -6.891 -13.675 11.209 1.00 0.00 C ATOM 430 C ILE A 30 -7.006 -12.160 11.356 1.00 0.00 C ATOM 431 O ILE A 30 -7.958 -11.653 11.948 1.00 0.00 O ATOM 432 CB ILE A 30 -6.202 -14.278 12.442 1.00 0.00 C ATOM 433 CG1 ILE A 30 -6.921 -13.840 13.725 1.00 0.00 C ATOM 434 CG2 ILE A 30 -4.748 -13.817 12.496 1.00 0.00 C ATOM 435 CD1 ILE A 30 -8.396 -14.232 13.643 1.00 0.00 C ATOM 0 H ILE A 30 -5.413 -14.721 10.154 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.897 -14.086 11.123 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.241 -15.365 12.366 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.457 -14.309 14.593 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.827 -12.762 13.857 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.262 -14.247 13.372 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.229 -14.145 11.596 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.713 -12.729 12.559 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -8.906 -13.921 14.554 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.855 -13.742 12.784 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.480 -15.313 13.532 1.00 0.00 H new ATOM 447 N MET A 31 -6.031 -11.443 10.813 1.00 0.00 N ATOM 448 CA MET A 31 -6.033 -9.989 10.892 1.00 0.00 C ATOM 449 C MET A 31 -6.774 -9.389 9.704 1.00 0.00 C ATOM 450 O MET A 31 -7.599 -8.490 9.863 1.00 0.00 O ATOM 451 CB MET A 31 -4.598 -9.469 10.922 1.00 0.00 C ATOM 452 CG MET A 31 -3.749 -10.386 11.804 1.00 0.00 C ATOM 453 SD MET A 31 -2.520 -9.401 12.696 1.00 0.00 S ATOM 454 CE MET A 31 -2.349 -10.491 14.130 1.00 0.00 C ATOM 0 H MET A 31 -5.234 -11.841 10.316 1.00 0.00 H new ATOM 0 HA MET A 31 -6.544 -9.692 11.808 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.189 -9.436 9.912 1.00 0.00 H new ATOM 0 HB3 MET A 31 -4.576 -8.450 11.309 1.00 0.00 H new ATOM 0 HG2 MET A 31 -4.385 -10.919 12.511 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.252 -11.139 11.192 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.624 -10.067 14.825 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.313 -10.591 14.628 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.007 -11.473 13.802 1.00 0.00 H new ATOM 464 N GLY A 32 -6.475 -9.893 8.512 1.00 0.00 N ATOM 465 CA GLY A 32 -7.120 -9.399 7.302 1.00 0.00 C ATOM 466 C GLY A 32 -6.257 -8.343 6.619 1.00 0.00 C ATOM 467 O GLY A 32 -6.610 -7.164 6.592 1.00 0.00 O ATOM 0 H GLY A 32 -5.795 -10.638 8.358 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.299 -10.227 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.093 -8.975 7.551 1.00 0.00 H new ATOM 471 N THR A 33 -5.124 -8.771 6.069 1.00 0.00 N ATOM 472 CA THR A 33 -4.222 -7.847 5.390 1.00 0.00 C ATOM 473 C THR A 33 -3.532 -8.532 4.216 1.00 0.00 C ATOM 474 O THR A 33 -2.909 -7.874 3.383 1.00 0.00 O ATOM 475 CB THR A 33 -3.166 -7.330 6.370 1.00 0.00 C ATOM 476 OG1 THR A 33 -2.187 -6.585 5.659 1.00 0.00 O ATOM 477 CG2 THR A 33 -2.498 -8.511 7.074 1.00 0.00 C ATOM 0 H THR A 33 -4.811 -9.742 6.080 1.00 0.00 H new ATOM 0 HA THR A 33 -4.811 -7.011 5.013 1.00 0.00 H new ATOM 0 HB THR A 33 -3.642 -6.690 7.113 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.283 -6.752 4.698 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.746 -8.141 7.771 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.249 -9.082 7.620 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.021 -9.153 6.334 1.00 0.00 H new ATOM 485 N ASN A 34 -3.651 -9.855 4.157 1.00 0.00 N ATOM 486 CA ASN A 34 -3.039 -10.628 3.082 1.00 0.00 C ATOM 487 C ASN A 34 -4.109 -11.350 2.272 1.00 0.00 C ATOM 488 O ASN A 34 -3.933 -12.506 1.885 1.00 0.00 O ATOM 489 CB ASN A 34 -2.062 -11.650 3.665 1.00 0.00 C ATOM 490 CG ASN A 34 -1.029 -12.040 2.614 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.317 -12.846 1.728 1.00 0.00 O ATOM 492 ND2 ASN A 34 0.164 -11.515 2.659 1.00 0.00 N ATOM 0 H ASN A 34 -4.164 -10.413 4.839 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.500 -9.944 2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.564 -11.232 4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.604 -12.534 4.000 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.861 -11.772 1.960 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.400 -10.848 3.393 1.00 0.00 H new ATOM 499 N CYS A 35 -5.219 -10.664 2.019 1.00 0.00 N ATOM 500 CA CYS A 35 -6.310 -11.255 1.256 1.00 0.00 C ATOM 501 C CYS A 35 -5.818 -11.739 -0.103 1.00 0.00 C ATOM 502 O CYS A 35 -5.564 -10.939 -1.003 1.00 0.00 O ATOM 503 CB CYS A 35 -7.433 -10.234 1.062 1.00 0.00 C ATOM 504 SG CYS A 35 -8.571 -10.299 2.470 1.00 0.00 S ATOM 0 H CYS A 35 -5.385 -9.706 2.329 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.692 -12.109 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.014 -9.232 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.971 -10.443 0.138 1.00 0.00 H new ATOM 509 N GLU A 36 -5.691 -13.055 -0.240 1.00 0.00 N ATOM 510 CA GLU A 36 -5.229 -13.642 -1.491 1.00 0.00 C ATOM 511 C GLU A 36 -6.396 -14.247 -2.265 1.00 0.00 C ATOM 512 O GLU A 36 -7.236 -14.947 -1.695 1.00 0.00 O ATOM 513 CB GLU A 36 -4.187 -14.725 -1.205 1.00 0.00 C ATOM 514 CG GLU A 36 -2.817 -14.076 -1.000 1.00 0.00 C ATOM 515 CD GLU A 36 -1.868 -15.055 -0.318 1.00 0.00 C ATOM 516 OE1 GLU A 36 -2.302 -16.154 -0.013 1.00 0.00 O ATOM 517 OE2 GLU A 36 -0.722 -14.692 -0.112 1.00 0.00 O ATOM 0 H GLU A 36 -5.900 -13.731 0.495 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.779 -12.854 -2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.469 -15.290 -0.317 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.146 -15.432 -2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.405 -13.768 -1.961 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.920 -13.176 -0.394 1.00 0.00 H new ATOM 524 N CYS A 37 -6.436 -13.975 -3.566 1.00 0.00 N ATOM 525 CA CYS A 37 -7.498 -14.504 -4.414 1.00 0.00 C ATOM 526 C CYS A 37 -7.146 -15.910 -4.883 1.00 0.00 C ATOM 527 O CYS A 37 -6.404 -16.080 -5.853 1.00 0.00 O ATOM 528 CB CYS A 37 -7.701 -13.601 -5.630 1.00 0.00 C ATOM 529 SG CYS A 37 -9.383 -13.822 -6.264 1.00 0.00 S ATOM 0 H CYS A 37 -5.751 -13.396 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.419 -14.538 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.537 -12.559 -5.355 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.973 -13.845 -6.404 1.00 0.00 H new ATOM 534 N LYS A 38 -7.670 -16.916 -4.189 1.00 0.00 N ATOM 535 CA LYS A 38 -7.384 -18.298 -4.552 1.00 0.00 C ATOM 536 C LYS A 38 -8.512 -18.885 -5.409 1.00 0.00 C ATOM 537 O LYS A 38 -9.678 -18.510 -5.247 1.00 0.00 O ATOM 538 CB LYS A 38 -7.218 -19.143 -3.289 1.00 0.00 C ATOM 539 CG LYS A 38 -5.883 -18.811 -2.620 1.00 0.00 C ATOM 540 CD LYS A 38 -5.843 -19.422 -1.218 1.00 0.00 C ATOM 541 CE LYS A 38 -6.153 -20.917 -1.297 1.00 0.00 C ATOM 542 NZ LYS A 38 -5.665 -21.589 -0.061 1.00 0.00 N ATOM 0 H LYS A 38 -8.286 -16.803 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.461 -18.312 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.040 -18.949 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.256 -20.203 -3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -5.059 -19.198 -3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.754 -17.730 -2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.861 -19.268 -0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.567 -18.924 -0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.226 -21.072 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.675 -21.353 -2.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.875 -22.606 -0.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.638 -21.452 0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.141 -21.179 0.768 1.00 0.00 H new ATOM 556 N PRO A 39 -8.203 -19.797 -6.308 1.00 0.00 N ATOM 557 CA PRO A 39 -9.223 -20.436 -7.180 1.00 0.00 C ATOM 558 C PRO A 39 -10.522 -20.737 -6.433 1.00 0.00 C ATOM 559 O PRO A 39 -11.565 -20.152 -6.724 1.00 0.00 O ATOM 560 CB PRO A 39 -8.550 -21.730 -7.639 1.00 0.00 C ATOM 561 CG PRO A 39 -7.079 -21.474 -7.575 1.00 0.00 C ATOM 562 CD PRO A 39 -6.851 -20.317 -6.595 1.00 0.00 C ATOM 0 HA PRO A 39 -9.517 -19.785 -8.003 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.829 -22.564 -6.996 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -8.857 -21.992 -8.652 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.549 -22.367 -7.243 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.691 -21.222 -8.562 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.357 -20.660 -5.686 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.215 -19.547 -7.032 1.00 0.00 H new