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 Set 1.1: A 29 SER OG : rot 180:sc= -0.209 USER MOD Set 1.2: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= -0.283 (180deg=-1.22!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.149 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= -2.88! (180deg=-3.02!) USER MOD Single : A 18 THR OG1 : rot 58:sc= 0.469 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -11.7! C(o=-12!,f=-2.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -13.387 -6.464 -13.186 1.00 0.00 N ATOM 74 CA CYS A 5 -12.908 -6.754 -11.839 1.00 0.00 C ATOM 75 C CYS A 5 -11.492 -6.217 -11.627 1.00 0.00 C ATOM 76 O CYS A 5 -11.308 -5.058 -11.257 1.00 0.00 O ATOM 77 CB CYS A 5 -12.955 -8.261 -11.582 1.00 0.00 C ATOM 78 SG CYS A 5 -12.834 -9.146 -13.156 1.00 0.00 S ATOM 0 HA CYS A 5 -13.563 -6.251 -11.127 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.137 -8.554 -10.924 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.883 -8.525 -11.074 1.00 0.00 H new ATOM 83 N ILE A 6 -10.499 -7.059 -11.881 1.00 0.00 N ATOM 84 CA ILE A 6 -9.107 -6.652 -11.733 1.00 0.00 C ATOM 85 C ILE A 6 -8.269 -7.269 -12.844 1.00 0.00 C ATOM 86 O ILE A 6 -7.058 -7.057 -12.918 1.00 0.00 O ATOM 87 CB ILE A 6 -8.561 -7.071 -10.359 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.887 -8.545 -10.076 1.00 0.00 C ATOM 89 CG2 ILE A 6 -9.210 -6.211 -9.272 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.100 -9.466 -11.015 1.00 0.00 C ATOM 0 H ILE A 6 -10.630 -8.023 -12.189 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.051 -5.566 -11.804 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.480 -6.935 -10.359 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.646 -8.783 -9.040 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.956 -8.717 -10.203 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.825 -6.506 -8.296 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.978 -5.161 -9.452 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.291 -6.352 -9.293 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.347 -10.505 -10.797 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.361 -9.241 -12.049 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.032 -9.308 -10.868 1.00 0.00 H new ATOM 102 N ALA A 7 -8.931 -8.034 -13.703 1.00 0.00 N ATOM 103 CA ALA A 7 -8.257 -8.688 -14.814 1.00 0.00 C ATOM 104 C ALA A 7 -7.554 -9.956 -14.347 1.00 0.00 C ATOM 105 O ALA A 7 -7.908 -11.059 -14.760 1.00 0.00 O ATOM 106 CB ALA A 7 -7.243 -7.735 -15.445 1.00 0.00 C ATOM 0 H ALA A 7 -9.933 -8.216 -13.651 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.006 -8.960 -15.558 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.743 -8.233 -16.276 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.758 -6.847 -15.811 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.504 -7.444 -14.699 1.00 0.00 H new ATOM 112 N LYS A 8 -6.562 -9.793 -13.482 1.00 0.00 N ATOM 113 CA LYS A 8 -5.824 -10.938 -12.967 1.00 0.00 C ATOM 114 C LYS A 8 -6.787 -11.960 -12.374 1.00 0.00 C ATOM 115 O LYS A 8 -8.002 -11.846 -12.533 1.00 0.00 O ATOM 116 CB LYS A 8 -4.831 -10.484 -11.898 1.00 0.00 C ATOM 117 CG LYS A 8 -4.282 -9.104 -12.265 1.00 0.00 C ATOM 118 CD LYS A 8 -3.015 -8.826 -11.456 1.00 0.00 C ATOM 119 CE LYS A 8 -2.930 -7.332 -11.137 1.00 0.00 C ATOM 120 NZ LYS A 8 -4.100 -6.936 -10.302 1.00 0.00 N ATOM 0 H LYS A 8 -6.252 -8.889 -13.125 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.277 -11.400 -13.789 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.320 -10.445 -10.925 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.015 -11.202 -11.816 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.062 -9.061 -13.332 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.030 -8.338 -12.063 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.026 -9.406 -10.533 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.136 -9.139 -12.019 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.002 -7.114 -10.609 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.915 -6.752 -12.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.810 -6.204 -9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.853 -6.562 -10.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.455 -7.766 -9.785 1.00 0.00 H new ATOM 134 N ASP A 9 -6.233 -12.957 -11.692 1.00 0.00 N ATOM 135 CA ASP A 9 -7.049 -13.999 -11.077 1.00 0.00 C ATOM 136 C ASP A 9 -6.711 -14.144 -9.599 1.00 0.00 C ATOM 137 O ASP A 9 -6.228 -13.206 -8.966 1.00 0.00 O ATOM 138 CB ASP A 9 -6.813 -15.331 -11.790 1.00 0.00 C ATOM 139 CG ASP A 9 -5.419 -15.855 -11.463 1.00 0.00 C ATOM 140 OD1 ASP A 9 -4.622 -15.083 -10.953 1.00 0.00 O ATOM 141 OD2 ASP A 9 -5.169 -17.020 -11.725 1.00 0.00 O ATOM 0 H ASP A 9 -5.229 -13.066 -11.551 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.098 -13.716 -11.170 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.565 -16.057 -11.482 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.919 -15.201 -12.867 1.00 0.00 H new ATOM 146 N TYR A 10 -6.971 -15.328 -9.055 1.00 0.00 N ATOM 147 CA TYR A 10 -6.693 -15.586 -7.649 1.00 0.00 C ATOM 148 C TYR A 10 -5.316 -15.053 -7.271 1.00 0.00 C ATOM 149 O TYR A 10 -4.438 -14.914 -8.122 1.00 0.00 O ATOM 150 CB TYR A 10 -6.759 -17.087 -7.363 1.00 0.00 C ATOM 151 CG TYR A 10 -8.010 -17.662 -7.980 1.00 0.00 C ATOM 152 CD1 TYR A 10 -8.036 -17.966 -9.344 1.00 0.00 C ATOM 153 CD2 TYR A 10 -9.143 -17.888 -7.189 1.00 0.00 C ATOM 154 CE1 TYR A 10 -9.194 -18.498 -9.921 1.00 0.00 C ATOM 155 CE2 TYR A 10 -10.303 -18.419 -7.766 1.00 0.00 C ATOM 156 CZ TYR A 10 -10.328 -18.723 -9.132 1.00 0.00 C ATOM 157 OH TYR A 10 -11.471 -19.247 -9.701 1.00 0.00 O ATOM 0 H TYR A 10 -7.371 -16.118 -9.562 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.447 -15.074 -7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.878 -17.585 -7.769 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.757 -17.264 -6.287 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.162 -17.790 -9.953 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.122 -17.653 -6.135 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.213 -18.735 -10.975 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.178 -18.594 -7.157 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.164 -19.341 -9.015 1.00 0.00 H new ATOM 167 N GLY A 11 -5.137 -14.759 -5.990 1.00 0.00 N ATOM 168 CA GLY A 11 -3.861 -14.242 -5.508 1.00 0.00 C ATOM 169 C GLY A 11 -4.067 -13.222 -4.392 1.00 0.00 C ATOM 170 O GLY A 11 -4.346 -13.587 -3.251 1.00 0.00 O ATOM 0 H GLY A 11 -5.852 -14.868 -5.271 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.246 -15.065 -5.144 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.318 -13.779 -6.332 1.00 0.00 H new ATOM 174 N ARG A 12 -3.922 -11.942 -4.733 1.00 0.00 N ATOM 175 CA ARG A 12 -4.088 -10.870 -3.753 1.00 0.00 C ATOM 176 C ARG A 12 -5.154 -9.881 -4.206 1.00 0.00 C ATOM 177 O ARG A 12 -5.172 -9.460 -5.362 1.00 0.00 O ATOM 178 CB ARG A 12 -2.762 -10.130 -3.561 1.00 0.00 C ATOM 179 CG ARG A 12 -2.963 -8.974 -2.577 1.00 0.00 C ATOM 180 CD ARG A 12 -3.032 -7.646 -3.337 1.00 0.00 C ATOM 181 NE ARG A 12 -3.629 -6.615 -2.496 1.00 0.00 N ATOM 182 CZ ARG A 12 -4.111 -5.493 -3.021 1.00 0.00 C ATOM 183 NH1 ARG A 12 -4.644 -4.587 -2.247 1.00 0.00 N ATOM 184 NH2 ARG A 12 -4.051 -5.295 -4.310 1.00 0.00 N ATOM 0 H ARG A 12 -3.691 -11.624 -5.674 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.401 -11.317 -2.810 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.002 -10.815 -3.185 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.403 -9.750 -4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.880 -9.125 -2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.143 -8.950 -1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.031 -7.341 -3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.620 -7.769 -4.247 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.678 -6.757 -1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.690 -4.740 -1.240 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.014 -3.726 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.634 -6.002 -4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.421 -4.434 -4.711 1.00 0.00 H new ATOM 198 N CYS A 13 -6.037 -9.504 -3.286 1.00 0.00 N ATOM 199 CA CYS A 13 -7.094 -8.551 -3.609 1.00 0.00 C ATOM 200 C CYS A 13 -7.454 -7.713 -2.388 1.00 0.00 C ATOM 201 O CYS A 13 -6.884 -7.889 -1.313 1.00 0.00 O ATOM 202 CB CYS A 13 -8.334 -9.290 -4.107 1.00 0.00 C ATOM 203 SG CYS A 13 -9.615 -9.255 -2.829 1.00 0.00 S ATOM 0 H CYS A 13 -6.043 -9.839 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.729 -7.889 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.705 -8.825 -5.021 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.081 -10.321 -4.354 1.00 0.00 H new ATOM 208 N LYS A 14 -8.407 -6.803 -2.560 1.00 0.00 N ATOM 209 CA LYS A 14 -8.837 -5.947 -1.461 1.00 0.00 C ATOM 210 C LYS A 14 -10.338 -5.691 -1.539 1.00 0.00 C ATOM 211 O LYS A 14 -10.811 -4.990 -2.434 1.00 0.00 O ATOM 212 CB LYS A 14 -8.087 -4.615 -1.506 1.00 0.00 C ATOM 213 CG LYS A 14 -7.408 -4.371 -0.158 1.00 0.00 C ATOM 214 CD LYS A 14 -6.656 -3.041 -0.196 1.00 0.00 C ATOM 215 CE LYS A 14 -5.638 -2.998 0.946 1.00 0.00 C ATOM 216 NZ LYS A 14 -4.552 -3.984 0.680 1.00 0.00 N ATOM 0 H LYS A 14 -8.893 -6.640 -3.442 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.613 -6.455 -0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.344 -4.630 -2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.778 -3.803 -1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.152 -4.357 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.718 -5.184 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.149 -2.925 -1.154 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.357 -2.212 -0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.220 -1.996 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.127 -3.226 1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.985 -4.117 1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.970 -4.893 0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.942 -3.631 -0.084 1.00 0.00 H new ATOM 230 N TRP A 15 -11.079 -6.264 -0.595 1.00 0.00 N ATOM 231 CA TRP A 15 -12.525 -6.089 -0.571 1.00 0.00 C ATOM 232 C TRP A 15 -12.887 -4.623 -0.726 1.00 0.00 C ATOM 233 O TRP A 15 -12.217 -3.743 -0.184 1.00 0.00 O ATOM 234 CB TRP A 15 -13.107 -6.613 0.740 1.00 0.00 C ATOM 235 CG TRP A 15 -13.696 -7.964 0.510 1.00 0.00 C ATOM 236 CD1 TRP A 15 -13.121 -9.122 0.883 1.00 0.00 C ATOM 237 CD2 TRP A 15 -14.953 -8.319 -0.138 1.00 0.00 C ATOM 238 NE1 TRP A 15 -13.940 -10.172 0.514 1.00 0.00 N ATOM 239 CE2 TRP A 15 -15.083 -9.727 -0.120 1.00 0.00 C ATOM 240 CE3 TRP A 15 -15.982 -7.566 -0.730 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -16.194 -10.367 -0.671 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -17.103 -8.206 -1.287 1.00 0.00 C ATOM 243 CH2 TRP A 15 -17.208 -9.604 -1.257 1.00 0.00 C ATOM 0 H TRP A 15 -10.706 -6.847 0.155 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.945 -6.654 -1.403 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.329 -6.667 1.501 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.870 -5.929 1.112 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.172 -9.216 1.389 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.727 -11.154 0.688 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -15.911 -6.489 -0.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -16.270 -11.444 -0.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -17.887 -7.618 -1.740 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -18.071 -10.091 -1.686 1.00 0.00 H new ATOM 254 N GLY A 16 -13.953 -4.371 -1.469 1.00 0.00 N ATOM 255 CA GLY A 16 -14.409 -3.005 -1.698 1.00 0.00 C ATOM 256 C GLY A 16 -13.416 -2.231 -2.565 1.00 0.00 C ATOM 257 O GLY A 16 -13.813 -1.408 -3.389 1.00 0.00 O ATOM 0 H GLY A 16 -14.518 -5.089 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -15.385 -3.021 -2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.536 -2.496 -0.743 1.00 0.00 H new ATOM 261 N GLY A 17 -12.125 -2.494 -2.372 1.00 0.00 N ATOM 262 CA GLY A 17 -11.096 -1.810 -3.141 1.00 0.00 C ATOM 263 C GLY A 17 -10.885 -2.474 -4.497 1.00 0.00 C ATOM 264 O GLY A 17 -11.549 -2.131 -5.476 1.00 0.00 O ATOM 0 H GLY A 17 -11.772 -3.170 -1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.379 -0.767 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.160 -1.812 -2.583 1.00 0.00 H new ATOM 268 N THR A 18 -9.953 -3.424 -4.544 1.00 0.00 N ATOM 269 CA THR A 18 -9.652 -4.136 -5.783 1.00 0.00 C ATOM 270 C THR A 18 -10.502 -5.415 -5.897 1.00 0.00 C ATOM 271 O THR A 18 -10.289 -6.351 -5.126 1.00 0.00 O ATOM 272 CB THR A 18 -8.170 -4.520 -5.807 1.00 0.00 C ATOM 273 OG1 THR A 18 -7.956 -5.629 -4.948 1.00 0.00 O ATOM 274 CG2 THR A 18 -7.320 -3.338 -5.334 1.00 0.00 C ATOM 0 H THR A 18 -9.396 -3.717 -3.742 1.00 0.00 H new ATOM 0 HA THR A 18 -9.884 -3.480 -6.622 1.00 0.00 H new ATOM 0 HB THR A 18 -7.883 -4.784 -6.825 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.521 -6.377 -5.233 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.266 -3.617 -5.353 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.482 -2.486 -5.994 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.606 -3.068 -4.317 1.00 0.00 H new ATOM 282 N PRO A 19 -11.448 -5.495 -6.821 1.00 0.00 N ATOM 283 CA PRO A 19 -12.298 -6.718 -6.989 1.00 0.00 C ATOM 284 C PRO A 19 -11.471 -7.995 -7.132 1.00 0.00 C ATOM 285 O PRO A 19 -10.324 -8.066 -6.692 1.00 0.00 O ATOM 286 CB PRO A 19 -13.085 -6.458 -8.276 1.00 0.00 C ATOM 287 CG PRO A 19 -13.088 -4.979 -8.458 1.00 0.00 C ATOM 288 CD PRO A 19 -11.822 -4.447 -7.792 1.00 0.00 C ATOM 0 HA PRO A 19 -12.930 -6.878 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.619 -6.956 -9.127 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.101 -6.844 -8.198 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -13.105 -4.720 -9.517 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.976 -4.536 -8.007 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -11.029 -4.281 -8.522 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.005 -3.493 -7.297 1.00 0.00 H new ATOM 296 N CYS A 20 -12.068 -9.005 -7.753 1.00 0.00 N ATOM 297 CA CYS A 20 -11.388 -10.278 -7.951 1.00 0.00 C ATOM 298 C CYS A 20 -12.131 -11.120 -8.985 1.00 0.00 C ATOM 299 O CYS A 20 -13.063 -11.857 -8.655 1.00 0.00 O ATOM 300 CB CYS A 20 -11.303 -11.025 -6.614 1.00 0.00 C ATOM 301 SG CYS A 20 -9.652 -11.737 -6.409 1.00 0.00 S ATOM 0 H CYS A 20 -13.017 -8.968 -8.126 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.380 -10.093 -8.322 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.519 -10.342 -5.792 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -12.055 -11.813 -6.580 1.00 0.00 H new ATOM 306 N CYS A 21 -11.718 -10.997 -10.241 1.00 0.00 N ATOM 307 CA CYS A 21 -12.356 -11.748 -11.317 1.00 0.00 C ATOM 308 C CYS A 21 -12.648 -13.179 -10.875 1.00 0.00 C ATOM 309 O CYS A 21 -13.787 -13.516 -10.553 1.00 0.00 O ATOM 310 CB CYS A 21 -11.450 -11.775 -12.549 1.00 0.00 C ATOM 311 SG CYS A 21 -11.049 -10.083 -13.055 1.00 0.00 S ATOM 0 H CYS A 21 -10.953 -10.392 -10.538 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.295 -11.254 -11.565 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.535 -12.324 -12.327 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.946 -12.300 -13.365 1.00 0.00 H new ATOM 316 N ARG A 22 -11.615 -14.016 -10.862 1.00 0.00 N ATOM 317 CA ARG A 22 -11.778 -15.407 -10.458 1.00 0.00 C ATOM 318 C ARG A 22 -11.448 -15.575 -8.979 1.00 0.00 C ATOM 319 O ARG A 22 -10.311 -15.363 -8.558 1.00 0.00 O ATOM 320 CB ARG A 22 -10.862 -16.304 -11.292 1.00 0.00 C ATOM 321 CG ARG A 22 -10.960 -15.904 -12.765 1.00 0.00 C ATOM 322 CD ARG A 22 -10.082 -16.833 -13.604 1.00 0.00 C ATOM 323 NE ARG A 22 -10.462 -16.752 -15.009 1.00 0.00 N ATOM 324 CZ ARG A 22 -10.243 -15.651 -15.720 1.00 0.00 C ATOM 325 NH1 ARG A 22 -10.598 -15.603 -16.974 1.00 0.00 N ATOM 326 NH2 ARG A 22 -9.674 -14.618 -15.162 1.00 0.00 N ATOM 0 H ARG A 22 -10.664 -13.758 -11.124 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.816 -15.695 -10.623 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.832 -16.212 -10.947 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.147 -17.349 -11.168 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.995 -15.963 -13.101 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.641 -14.870 -12.894 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.034 -16.558 -13.487 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.184 -17.859 -13.251 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.904 -17.556 -15.455 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.044 -16.411 -17.409 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.430 -14.758 -17.520 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.398 -14.656 -14.181 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.505 -13.772 -15.707 1.00 0.00 H new ATOM 340 N GLY A 23 -12.451 -15.952 -8.194 1.00 0.00 N ATOM 341 CA GLY A 23 -12.256 -16.142 -6.762 1.00 0.00 C ATOM 342 C GLY A 23 -12.765 -14.935 -5.981 1.00 0.00 C ATOM 343 O GLY A 23 -12.003 -14.021 -5.666 1.00 0.00 O ATOM 0 H GLY A 23 -13.400 -16.131 -8.522 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -12.780 -17.040 -6.435 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.198 -16.297 -6.552 1.00 0.00 H new ATOM 347 N ARG A 24 -14.057 -14.937 -5.676 1.00 0.00 N ATOM 348 CA ARG A 24 -14.658 -13.835 -4.935 1.00 0.00 C ATOM 349 C ARG A 24 -14.381 -13.973 -3.440 1.00 0.00 C ATOM 350 O ARG A 24 -14.814 -13.140 -2.643 1.00 0.00 O ATOM 351 CB ARG A 24 -16.169 -13.808 -5.172 1.00 0.00 C ATOM 352 CG ARG A 24 -16.779 -15.142 -4.732 1.00 0.00 C ATOM 353 CD ARG A 24 -18.251 -15.196 -5.144 1.00 0.00 C ATOM 354 NE ARG A 24 -18.975 -14.052 -4.594 1.00 0.00 N ATOM 355 CZ ARG A 24 -19.125 -12.924 -5.287 1.00 0.00 C ATOM 356 NH1 ARG A 24 -19.783 -11.925 -4.765 1.00 0.00 N ATOM 357 NH2 ARG A 24 -18.612 -12.810 -6.482 1.00 0.00 N ATOM 0 H ARG A 24 -14.705 -15.684 -5.928 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.215 -12.904 -5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.621 -12.988 -4.614 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.379 -13.630 -6.227 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.234 -15.970 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.689 -15.255 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -18.331 -15.197 -6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -18.701 -16.124 -4.790 1.00 0.00 H new ATOM 0 HE ARG A 24 -19.375 -14.119 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -20.180 -12.009 -3.829 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.900 -11.060 -5.293 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.093 -13.587 -6.890 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.730 -11.944 -7.007 1.00 0.00 H new ATOM 371 N GLY A 25 -13.657 -15.023 -3.064 1.00 0.00 N ATOM 372 CA GLY A 25 -13.335 -15.244 -1.661 1.00 0.00 C ATOM 373 C GLY A 25 -12.046 -14.526 -1.284 1.00 0.00 C ATOM 374 O GLY A 25 -10.955 -15.026 -1.535 1.00 0.00 O ATOM 0 H GLY A 25 -13.287 -15.726 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.152 -14.887 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.231 -16.312 -1.471 1.00 0.00 H new ATOM 378 N CYS A 26 -12.183 -13.348 -0.685 1.00 0.00 N ATOM 379 CA CYS A 26 -11.021 -12.564 -0.278 1.00 0.00 C ATOM 380 C CYS A 26 -11.053 -12.312 1.218 1.00 0.00 C ATOM 381 O CYS A 26 -11.866 -11.534 1.717 1.00 0.00 O ATOM 382 CB CYS A 26 -11.005 -11.231 -1.028 1.00 0.00 C ATOM 383 SG CYS A 26 -9.411 -11.013 -1.856 1.00 0.00 S ATOM 0 H CYS A 26 -13.082 -12.916 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 26 -10.118 -13.124 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.812 -11.205 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.179 -10.410 -0.333 1.00 0.00 H new ATOM 388 N ILE A 27 -10.151 -12.978 1.920 1.00 0.00 N ATOM 389 CA ILE A 27 -10.052 -12.841 3.365 1.00 0.00 C ATOM 390 C ILE A 27 -8.724 -12.199 3.731 1.00 0.00 C ATOM 391 O ILE A 27 -7.759 -12.276 2.974 1.00 0.00 O ATOM 392 CB ILE A 27 -10.150 -14.209 4.034 1.00 0.00 C ATOM 393 CG1 ILE A 27 -9.953 -14.051 5.545 1.00 0.00 C ATOM 394 CG2 ILE A 27 -9.059 -15.112 3.469 1.00 0.00 C ATOM 395 CD1 ILE A 27 -10.531 -15.268 6.268 1.00 0.00 C ATOM 0 H ILE A 27 -9.474 -13.622 1.511 1.00 0.00 H new ATOM 0 HA ILE A 27 -10.872 -12.213 3.712 1.00 0.00 H new ATOM 0 HB ILE A 27 -11.129 -14.648 3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.892 -13.949 5.775 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.444 -13.142 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.119 -16.093 3.940 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.195 -15.217 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.082 -14.672 3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.390 -15.154 7.343 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.596 -15.350 6.049 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.020 -16.169 5.929 1.00 0.00 H new ATOM 407 N CYS A 28 -8.690 -11.573 4.894 1.00 0.00 N ATOM 408 CA CYS A 28 -7.480 -10.910 5.368 1.00 0.00 C ATOM 409 C CYS A 28 -7.184 -11.288 6.815 1.00 0.00 C ATOM 410 O CYS A 28 -7.944 -12.025 7.446 1.00 0.00 O ATOM 411 CB CYS A 28 -7.642 -9.392 5.264 1.00 0.00 C ATOM 412 SG CYS A 28 -8.515 -8.976 3.733 1.00 0.00 S ATOM 0 H CYS A 28 -9.484 -11.508 5.530 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.648 -11.235 4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.196 -9.016 6.124 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.664 -8.910 5.279 1.00 0.00 H new ATOM 417 N SER A 29 -6.073 -10.778 7.333 1.00 0.00 N ATOM 418 CA SER A 29 -5.677 -11.064 8.707 1.00 0.00 C ATOM 419 C SER A 29 -6.238 -10.010 9.657 1.00 0.00 C ATOM 420 O SER A 29 -6.592 -8.909 9.236 1.00 0.00 O ATOM 421 CB SER A 29 -4.152 -11.093 8.810 1.00 0.00 C ATOM 422 OG SER A 29 -3.773 -11.039 10.179 1.00 0.00 O ATOM 0 H SER A 29 -5.433 -10.167 6.825 1.00 0.00 H new ATOM 0 HA SER A 29 -6.079 -12.037 8.990 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.762 -12.000 8.348 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.723 -10.250 8.268 1.00 0.00 H new ATOM 0 HG SER A 29 -2.796 -11.059 10.249 1.00 0.00 H new ATOM 428 N ILE A 30 -6.320 -10.355 10.939 1.00 0.00 N ATOM 429 CA ILE A 30 -6.841 -9.436 11.939 1.00 0.00 C ATOM 430 C ILE A 30 -6.334 -8.019 11.684 1.00 0.00 C ATOM 431 O ILE A 30 -6.963 -7.042 12.090 1.00 0.00 O ATOM 432 CB ILE A 30 -6.423 -9.919 13.339 1.00 0.00 C ATOM 433 CG1 ILE A 30 -6.855 -8.904 14.405 1.00 0.00 C ATOM 434 CG2 ILE A 30 -4.903 -10.103 13.400 1.00 0.00 C ATOM 435 CD1 ILE A 30 -8.363 -8.673 14.311 1.00 0.00 C ATOM 0 H ILE A 30 -6.033 -11.262 11.306 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.929 -9.416 11.876 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.912 -10.873 13.534 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.594 -9.271 15.398 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.323 -7.963 14.263 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.618 -10.445 14.395 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.596 -10.842 12.660 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.413 -9.153 13.188 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -8.669 -7.952 15.069 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.611 -8.287 13.322 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.886 -9.615 14.475 1.00 0.00 H new ATOM 447 N MET A 31 -5.193 -7.916 11.012 1.00 0.00 N ATOM 448 CA MET A 31 -4.607 -6.614 10.709 1.00 0.00 C ATOM 449 C MET A 31 -5.281 -5.988 9.493 1.00 0.00 C ATOM 450 O MET A 31 -5.568 -4.791 9.478 1.00 0.00 O ATOM 451 CB MET A 31 -3.109 -6.772 10.441 1.00 0.00 C ATOM 452 CG MET A 31 -2.540 -7.858 11.358 1.00 0.00 C ATOM 453 SD MET A 31 -0.733 -7.853 11.251 1.00 0.00 S ATOM 454 CE MET A 31 -0.530 -9.600 10.819 1.00 0.00 C ATOM 0 H MET A 31 -4.657 -8.713 10.668 1.00 0.00 H new ATOM 0 HA MET A 31 -4.759 -5.959 11.567 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.941 -7.037 9.397 1.00 0.00 H new ATOM 0 HB3 MET A 31 -2.595 -5.827 10.616 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.854 -7.682 12.387 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.929 -8.834 11.068 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.530 -9.825 10.701 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.947 -10.222 11.611 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.051 -9.806 9.884 1.00 0.00 H new ATOM 464 N GLY A 32 -5.529 -6.804 8.478 1.00 0.00 N ATOM 465 CA GLY A 32 -6.170 -6.319 7.261 1.00 0.00 C ATOM 466 C GLY A 32 -5.137 -5.776 6.280 1.00 0.00 C ATOM 467 O GLY A 32 -5.144 -4.589 5.951 1.00 0.00 O ATOM 0 H GLY A 32 -5.299 -7.798 8.471 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.731 -7.128 6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.887 -5.537 7.510 1.00 0.00 H new ATOM 471 N THR A 33 -4.251 -6.651 5.815 1.00 0.00 N ATOM 472 CA THR A 33 -3.215 -6.247 4.871 1.00 0.00 C ATOM 473 C THR A 33 -2.830 -7.415 3.970 1.00 0.00 C ATOM 474 O THR A 33 -2.457 -7.223 2.813 1.00 0.00 O ATOM 475 CB THR A 33 -1.979 -5.754 5.629 1.00 0.00 C ATOM 476 OG1 THR A 33 -0.923 -5.522 4.707 1.00 0.00 O ATOM 477 CG2 THR A 33 -1.544 -6.807 6.650 1.00 0.00 C ATOM 0 H THR A 33 -4.229 -7.637 6.074 1.00 0.00 H new ATOM 0 HA THR A 33 -3.607 -5.439 4.253 1.00 0.00 H new ATOM 0 HB THR A 33 -2.220 -4.828 6.150 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.131 -5.205 5.190 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.664 -6.452 7.187 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.354 -6.984 7.358 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.303 -7.736 6.134 1.00 0.00 H new ATOM 485 N ASN A 34 -2.922 -8.626 4.510 1.00 0.00 N ATOM 486 CA ASN A 34 -2.581 -9.820 3.746 1.00 0.00 C ATOM 487 C ASN A 34 -3.806 -10.347 3.005 1.00 0.00 C ATOM 488 O ASN A 34 -3.953 -11.553 2.807 1.00 0.00 O ATOM 489 CB ASN A 34 -2.043 -10.902 4.686 1.00 0.00 C ATOM 490 CG ASN A 34 -3.200 -11.659 5.332 1.00 0.00 C ATOM 491 OD1 ASN A 34 -3.060 -12.833 5.674 1.00 0.00 O ATOM 492 ND2 ASN A 34 -4.340 -11.055 5.521 1.00 0.00 N ATOM 0 H ASN A 34 -3.227 -8.806 5.466 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.814 -9.559 3.016 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.410 -11.595 4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -1.420 -10.448 5.457 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.117 -11.555 5.953 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.455 -10.082 5.237 1.00 0.00 H new ATOM 499 N CYS A 35 -4.685 -9.434 2.600 1.00 0.00 N ATOM 500 CA CYS A 35 -5.896 -9.819 1.888 1.00 0.00 C ATOM 501 C CYS A 35 -5.561 -10.725 0.707 1.00 0.00 C ATOM 502 O CYS A 35 -5.057 -10.264 -0.318 1.00 0.00 O ATOM 503 CB CYS A 35 -6.632 -8.574 1.393 1.00 0.00 C ATOM 504 SG CYS A 35 -7.291 -7.658 2.810 1.00 0.00 S ATOM 0 H CYS A 35 -4.581 -8.431 2.752 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.540 -10.367 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.954 -7.941 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.442 -8.860 0.723 1.00 0.00 H new ATOM 509 N GLU A 36 -5.841 -12.017 0.863 1.00 0.00 N ATOM 510 CA GLU A 36 -5.559 -12.987 -0.190 1.00 0.00 C ATOM 511 C GLU A 36 -6.843 -13.465 -0.862 1.00 0.00 C ATOM 512 O GLU A 36 -7.813 -13.821 -0.190 1.00 0.00 O ATOM 513 CB GLU A 36 -4.821 -14.190 0.399 1.00 0.00 C ATOM 514 CG GLU A 36 -3.318 -13.909 0.420 1.00 0.00 C ATOM 515 CD GLU A 36 -2.629 -14.842 1.410 1.00 0.00 C ATOM 516 OE1 GLU A 36 -3.127 -14.973 2.516 1.00 0.00 O ATOM 517 OE2 GLU A 36 -1.614 -15.413 1.046 1.00 0.00 O ATOM 0 H GLU A 36 -6.261 -12.414 1.704 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.938 -12.497 -0.940 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.178 -14.390 1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.026 -15.081 -0.194 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.899 -14.049 -0.577 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.137 -12.871 0.699 1.00 0.00 H new ATOM 524 N CYS A 37 -6.836 -13.477 -2.194 1.00 0.00 N ATOM 525 CA CYS A 37 -7.999 -13.927 -2.950 1.00 0.00 C ATOM 526 C CYS A 37 -7.950 -15.437 -3.159 1.00 0.00 C ATOM 527 O CYS A 37 -6.934 -15.981 -3.596 1.00 0.00 O ATOM 528 CB CYS A 37 -8.049 -13.230 -4.308 1.00 0.00 C ATOM 529 SG CYS A 37 -9.668 -12.448 -4.518 1.00 0.00 S ATOM 0 H CYS A 37 -6.044 -13.183 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.893 -13.674 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.259 -12.482 -4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.874 -13.951 -5.107 1.00 0.00 H new ATOM 534 N LYS A 38 -9.054 -16.105 -2.846 1.00 0.00 N ATOM 535 CA LYS A 38 -9.135 -17.552 -3.002 1.00 0.00 C ATOM 536 C LYS A 38 -10.535 -17.963 -3.467 1.00 0.00 C ATOM 537 O LYS A 38 -11.492 -17.192 -3.346 1.00 0.00 O ATOM 538 CB LYS A 38 -8.814 -18.247 -1.673 1.00 0.00 C ATOM 539 CG LYS A 38 -8.642 -17.205 -0.566 1.00 0.00 C ATOM 540 CD LYS A 38 -8.505 -17.913 0.785 1.00 0.00 C ATOM 541 CE LYS A 38 -9.878 -18.002 1.454 1.00 0.00 C ATOM 542 NZ LYS A 38 -9.781 -18.840 2.683 1.00 0.00 N ATOM 0 H LYS A 38 -9.902 -15.670 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.407 -17.856 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.615 -18.938 -1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.903 -18.838 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.760 -16.595 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.498 -16.531 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.091 -18.912 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.811 -17.368 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.235 -17.004 1.709 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.603 -18.433 0.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.715 -18.900 3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.458 -19.795 2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.102 -18.410 3.343 1.00 0.00 H new ATOM 556 N PRO A 39 -10.668 -19.158 -3.988 1.00 0.00 N ATOM 557 CA PRO A 39 -11.978 -19.684 -4.474 1.00 0.00 C ATOM 558 C PRO A 39 -12.934 -20.001 -3.324 1.00 0.00 C ATOM 559 O PRO A 39 -12.705 -19.595 -2.185 1.00 0.00 O ATOM 560 CB PRO A 39 -11.601 -20.958 -5.234 1.00 0.00 C ATOM 561 CG PRO A 39 -10.303 -21.401 -4.644 1.00 0.00 C ATOM 562 CD PRO A 39 -9.584 -20.137 -4.173 1.00 0.00 C ATOM 0 HA PRO A 39 -12.506 -18.956 -5.090 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.367 -21.725 -5.120 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.501 -20.764 -6.302 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -10.469 -22.085 -3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -9.704 -21.935 -5.382 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -9.040 -20.310 -3.245 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -8.857 -19.793 -4.909 1.00 0.00 H new