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 -100:sc= 1.06 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 29 SER OG : rot 180:sc= 0.764 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.45 X(o=-1.4,f=-1.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -13.113 -5.625 -11.560 1.00 0.00 N ATOM 74 CA CYS A 5 -12.351 -6.434 -10.617 1.00 0.00 C ATOM 75 C CYS A 5 -10.856 -6.259 -10.854 1.00 0.00 C ATOM 76 O CYS A 5 -10.438 -5.426 -11.659 1.00 0.00 O ATOM 77 CB CYS A 5 -12.725 -7.910 -10.776 1.00 0.00 C ATOM 78 SG CYS A 5 -12.652 -8.367 -12.526 1.00 0.00 S ATOM 0 HA CYS A 5 -12.590 -6.106 -9.605 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.043 -8.533 -10.198 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.727 -8.086 -10.385 1.00 0.00 H new ATOM 83 N ILE A 6 -10.056 -7.059 -10.161 1.00 0.00 N ATOM 84 CA ILE A 6 -8.614 -7.002 -10.313 1.00 0.00 C ATOM 85 C ILE A 6 -8.237 -7.057 -11.778 1.00 0.00 C ATOM 86 O ILE A 6 -9.104 -7.108 -12.652 1.00 0.00 O ATOM 87 CB ILE A 6 -7.957 -8.163 -9.555 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.711 -9.484 -9.808 1.00 0.00 C ATOM 89 CG2 ILE A 6 -7.983 -7.862 -8.057 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.131 -10.199 -11.021 1.00 0.00 C ATOM 0 H ILE A 6 -10.384 -7.753 -9.490 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.256 -6.061 -9.896 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.931 -8.269 -9.909 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.639 -10.126 -8.930 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.770 -9.281 -9.969 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.517 -8.684 -7.513 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.435 -6.940 -7.861 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.015 -7.747 -7.727 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.673 -11.130 -11.188 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.227 -9.561 -11.900 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.078 -10.419 -10.845 1.00 0.00 H new ATOM 102 N ALA A 7 -6.939 -7.035 -12.031 1.00 0.00 N ATOM 103 CA ALA A 7 -6.428 -7.074 -13.389 1.00 0.00 C ATOM 104 C ALA A 7 -7.305 -7.963 -14.277 1.00 0.00 C ATOM 105 O ALA A 7 -8.265 -7.486 -14.880 1.00 0.00 O ATOM 106 CB ALA A 7 -4.994 -7.594 -13.362 1.00 0.00 C ATOM 0 H ALA A 7 -6.219 -6.990 -11.310 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.446 -6.068 -13.809 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.600 -7.627 -14.378 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.378 -6.930 -12.755 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.978 -8.596 -12.934 1.00 0.00 H new ATOM 112 N LYS A 8 -6.976 -9.250 -14.342 1.00 0.00 N ATOM 113 CA LYS A 8 -7.732 -10.194 -15.142 1.00 0.00 C ATOM 114 C LYS A 8 -7.195 -11.607 -14.944 1.00 0.00 C ATOM 115 O LYS A 8 -6.547 -12.165 -15.826 1.00 0.00 O ATOM 116 CB LYS A 8 -7.661 -9.810 -16.628 1.00 0.00 C ATOM 117 CG LYS A 8 -8.915 -10.298 -17.346 1.00 0.00 C ATOM 118 CD LYS A 8 -10.135 -9.515 -16.841 1.00 0.00 C ATOM 119 CE LYS A 8 -11.138 -10.437 -16.131 1.00 0.00 C ATOM 120 NZ LYS A 8 -12.089 -11.001 -17.131 1.00 0.00 N ATOM 0 H LYS A 8 -6.185 -9.660 -13.845 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.773 -10.165 -14.819 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.570 -8.729 -16.730 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.774 -10.249 -17.085 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.805 -10.165 -18.422 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.056 -11.364 -17.169 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.809 -8.733 -16.155 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.624 -9.020 -17.680 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.610 -11.243 -15.621 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.683 -9.881 -15.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.768 -11.625 -16.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.602 -10.226 -17.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.562 -11.546 -17.843 1.00 0.00 H new ATOM 134 N ASP A 9 -7.485 -12.175 -13.777 1.00 0.00 N ATOM 135 CA ASP A 9 -7.039 -13.536 -13.446 1.00 0.00 C ATOM 136 C ASP A 9 -7.114 -13.787 -11.932 1.00 0.00 C ATOM 137 O ASP A 9 -8.202 -13.907 -11.368 1.00 0.00 O ATOM 138 CB ASP A 9 -5.597 -13.767 -13.939 1.00 0.00 C ATOM 139 CG ASP A 9 -4.767 -12.502 -13.745 1.00 0.00 C ATOM 140 OD1 ASP A 9 -4.726 -12.013 -12.629 1.00 0.00 O ATOM 141 OD2 ASP A 9 -4.185 -12.042 -14.715 1.00 0.00 O ATOM 0 H ASP A 9 -8.026 -11.719 -13.042 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.706 -14.236 -13.949 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.146 -14.595 -13.392 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.605 -14.048 -14.992 1.00 0.00 H new ATOM 146 N TYR A 10 -5.953 -13.877 -11.287 1.00 0.00 N ATOM 147 CA TYR A 10 -5.892 -14.125 -9.848 1.00 0.00 C ATOM 148 C TYR A 10 -4.752 -13.327 -9.224 1.00 0.00 C ATOM 149 O TYR A 10 -4.246 -12.380 -9.828 1.00 0.00 O ATOM 150 CB TYR A 10 -5.663 -15.618 -9.584 1.00 0.00 C ATOM 151 CG TYR A 10 -6.811 -16.422 -10.149 1.00 0.00 C ATOM 152 CD1 TYR A 10 -6.905 -16.629 -11.529 1.00 0.00 C ATOM 153 CD2 TYR A 10 -7.775 -16.964 -9.294 1.00 0.00 C ATOM 154 CE1 TYR A 10 -7.961 -17.374 -12.056 1.00 0.00 C ATOM 155 CE2 TYR A 10 -8.835 -17.712 -9.822 1.00 0.00 C ATOM 156 CZ TYR A 10 -8.926 -17.917 -11.204 1.00 0.00 C ATOM 157 OH TYR A 10 -9.971 -18.653 -11.725 1.00 0.00 O ATOM 0 H TYR A 10 -5.043 -13.782 -11.737 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.837 -13.815 -9.402 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.725 -15.937 -10.039 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.575 -15.797 -8.513 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.159 -16.211 -12.188 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.703 -16.806 -8.228 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.032 -17.531 -13.122 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.582 -18.130 -9.163 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.773 -18.092 -11.774 1.00 0.00 H new ATOM 167 N GLY A 11 -4.347 -13.719 -8.016 1.00 0.00 N ATOM 168 CA GLY A 11 -3.258 -13.036 -7.321 1.00 0.00 C ATOM 169 C GLY A 11 -3.741 -12.429 -6.011 1.00 0.00 C ATOM 170 O GLY A 11 -4.216 -13.137 -5.125 1.00 0.00 O ATOM 0 H GLY A 11 -4.754 -14.500 -7.502 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.450 -13.740 -7.123 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.849 -12.253 -7.960 1.00 0.00 H new ATOM 174 N ARG A 12 -3.615 -11.111 -5.894 1.00 0.00 N ATOM 175 CA ARG A 12 -4.044 -10.421 -4.685 1.00 0.00 C ATOM 176 C ARG A 12 -5.501 -9.993 -4.802 1.00 0.00 C ATOM 177 O ARG A 12 -5.997 -9.744 -5.901 1.00 0.00 O ATOM 178 CB ARG A 12 -3.166 -9.193 -4.441 1.00 0.00 C ATOM 179 CG ARG A 12 -3.023 -8.399 -5.740 1.00 0.00 C ATOM 180 CD ARG A 12 -3.307 -6.920 -5.470 1.00 0.00 C ATOM 181 NE ARG A 12 -4.731 -6.717 -5.230 1.00 0.00 N ATOM 182 CZ ARG A 12 -5.271 -5.504 -5.293 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.548 -5.347 -5.078 1.00 0.00 N ATOM 184 NH2 ARG A 12 -4.522 -4.471 -5.568 1.00 0.00 N ATOM 0 H ARG A 12 -3.223 -10.505 -6.615 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.945 -11.108 -3.844 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.607 -8.566 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.184 -9.501 -4.081 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.017 -8.519 -6.143 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.715 -8.782 -6.490 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.733 -6.584 -4.606 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.985 -6.319 -6.320 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.322 -7.519 -5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.132 -6.155 -4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.963 -4.416 -5.126 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.523 -4.595 -5.734 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.935 -3.540 -5.617 1.00 0.00 H new ATOM 198 N CYS A 13 -6.179 -9.909 -3.660 1.00 0.00 N ATOM 199 CA CYS A 13 -7.583 -9.509 -3.638 1.00 0.00 C ATOM 200 C CYS A 13 -7.772 -8.292 -2.745 1.00 0.00 C ATOM 201 O CYS A 13 -6.816 -7.783 -2.158 1.00 0.00 O ATOM 202 CB CYS A 13 -8.454 -10.656 -3.122 1.00 0.00 C ATOM 203 SG CYS A 13 -10.076 -10.583 -3.920 1.00 0.00 S ATOM 0 H CYS A 13 -5.782 -10.111 -2.743 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.883 -9.259 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.976 -11.613 -3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.565 -10.585 -2.040 1.00 0.00 H new ATOM 208 N LYS A 14 -9.011 -7.831 -2.644 1.00 0.00 N ATOM 209 CA LYS A 14 -9.317 -6.674 -1.817 1.00 0.00 C ATOM 210 C LYS A 14 -10.804 -6.642 -1.475 1.00 0.00 C ATOM 211 O LYS A 14 -11.615 -6.090 -2.218 1.00 0.00 O ATOM 212 CB LYS A 14 -8.919 -5.390 -2.550 1.00 0.00 C ATOM 213 CG LYS A 14 -8.536 -4.316 -1.528 1.00 0.00 C ATOM 214 CD LYS A 14 -8.178 -3.018 -2.255 1.00 0.00 C ATOM 215 CE LYS A 14 -6.658 -2.858 -2.308 1.00 0.00 C ATOM 216 NZ LYS A 14 -6.305 -1.809 -3.305 1.00 0.00 N ATOM 0 H LYS A 14 -9.815 -8.238 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.749 -6.746 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.081 -5.586 -3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.746 -5.040 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.364 -4.143 -0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.690 -4.655 -0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.587 -3.031 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.625 -2.167 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.276 -2.584 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.191 -3.805 -2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.271 -1.699 -3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.657 -2.089 -4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.739 -0.906 -3.027 1.00 0.00 H new ATOM 230 N TRP A 15 -11.153 -7.242 -0.343 1.00 0.00 N ATOM 231 CA TRP A 15 -12.543 -7.279 0.090 1.00 0.00 C ATOM 232 C TRP A 15 -13.156 -5.887 0.030 1.00 0.00 C ATOM 233 O TRP A 15 -13.841 -5.536 -0.932 1.00 0.00 O ATOM 234 CB TRP A 15 -12.626 -7.819 1.517 1.00 0.00 C ATOM 235 CG TRP A 15 -12.788 -9.306 1.483 1.00 0.00 C ATOM 236 CD1 TRP A 15 -12.243 -10.132 0.557 1.00 0.00 C ATOM 237 CD2 TRP A 15 -13.534 -10.157 2.400 1.00 0.00 C ATOM 238 NE1 TRP A 15 -12.609 -11.433 0.849 1.00 0.00 N ATOM 239 CE2 TRP A 15 -13.405 -11.500 1.975 1.00 0.00 C ATOM 240 CE3 TRP A 15 -14.302 -9.894 3.547 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -14.017 -12.547 2.665 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -14.921 -10.946 4.244 1.00 0.00 C ATOM 243 CH2 TRP A 15 -14.778 -12.269 3.804 1.00 0.00 C ATOM 0 H TRP A 15 -10.498 -7.706 0.287 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.100 -7.936 -0.579 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.725 -7.554 2.070 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.467 -7.363 2.041 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -11.624 -9.824 -0.273 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -12.325 -12.244 0.300 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -14.417 -8.878 3.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -13.904 -13.565 2.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -15.510 -10.734 5.124 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -15.255 -13.073 4.345 1.00 0.00 H new ATOM 254 N GLY A 16 -12.903 -5.100 1.063 1.00 0.00 N ATOM 255 CA GLY A 16 -13.430 -3.743 1.126 1.00 0.00 C ATOM 256 C GLY A 16 -13.120 -2.980 -0.158 1.00 0.00 C ATOM 257 O GLY A 16 -13.699 -1.926 -0.419 1.00 0.00 O ATOM 0 H GLY A 16 -12.339 -5.374 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.508 -3.774 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.997 -3.220 1.979 1.00 0.00 H new ATOM 261 N GLY A 17 -12.204 -3.521 -0.956 1.00 0.00 N ATOM 262 CA GLY A 17 -11.824 -2.882 -2.213 1.00 0.00 C ATOM 263 C GLY A 17 -12.616 -3.460 -3.381 1.00 0.00 C ATOM 264 O GLY A 17 -13.831 -3.630 -3.297 1.00 0.00 O ATOM 0 H GLY A 17 -11.714 -4.393 -0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.999 -1.808 -2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.757 -3.021 -2.388 1.00 0.00 H new ATOM 268 N THR A 18 -11.918 -3.761 -4.475 1.00 0.00 N ATOM 269 CA THR A 18 -12.570 -4.317 -5.656 1.00 0.00 C ATOM 270 C THR A 18 -12.611 -5.846 -5.579 1.00 0.00 C ATOM 271 O THR A 18 -11.753 -6.460 -4.943 1.00 0.00 O ATOM 272 CB THR A 18 -11.815 -3.893 -6.918 1.00 0.00 C ATOM 273 OG1 THR A 18 -10.441 -3.707 -6.606 1.00 0.00 O ATOM 274 CG2 THR A 18 -12.401 -2.585 -7.452 1.00 0.00 C ATOM 0 H THR A 18 -10.911 -3.630 -4.567 1.00 0.00 H new ATOM 0 HA THR A 18 -13.591 -3.937 -5.695 1.00 0.00 H new ATOM 0 HB THR A 18 -11.914 -4.668 -7.678 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.956 -3.437 -7.414 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.862 -2.285 -8.351 1.00 0.00 H new ATOM 0 HG22 THR A 18 -13.454 -2.729 -7.692 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.305 -1.807 -6.694 1.00 0.00 H new ATOM 282 N PRO A 19 -13.578 -6.474 -6.211 1.00 0.00 N ATOM 283 CA PRO A 19 -13.703 -7.961 -6.202 1.00 0.00 C ATOM 284 C PRO A 19 -12.652 -8.638 -7.080 1.00 0.00 C ATOM 285 O PRO A 19 -11.843 -7.974 -7.734 1.00 0.00 O ATOM 286 CB PRO A 19 -15.106 -8.208 -6.760 1.00 0.00 C ATOM 287 CG PRO A 19 -15.397 -7.028 -7.620 1.00 0.00 C ATOM 288 CD PRO A 19 -14.655 -5.845 -7.001 1.00 0.00 C ATOM 0 HA PRO A 19 -13.550 -8.374 -5.205 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -15.144 -9.133 -7.335 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -15.838 -8.301 -5.958 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -15.064 -7.202 -8.643 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -16.469 -6.834 -7.663 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -14.253 -5.181 -7.766 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.313 -5.245 -6.372 1.00 0.00 H new ATOM 296 N CYS A 20 -12.679 -9.967 -7.095 1.00 0.00 N ATOM 297 CA CYS A 20 -11.734 -10.729 -7.899 1.00 0.00 C ATOM 298 C CYS A 20 -12.409 -11.246 -9.164 1.00 0.00 C ATOM 299 O CYS A 20 -13.465 -11.876 -9.104 1.00 0.00 O ATOM 300 CB CYS A 20 -11.181 -11.900 -7.095 1.00 0.00 C ATOM 301 SG CYS A 20 -9.443 -11.581 -6.712 1.00 0.00 S ATOM 0 H CYS A 20 -13.340 -10.534 -6.564 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.912 -10.071 -8.180 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.752 -12.029 -6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.278 -12.826 -7.662 1.00 0.00 H new ATOM 306 N CYS A 21 -11.796 -10.968 -10.306 1.00 0.00 N ATOM 307 CA CYS A 21 -12.346 -11.402 -11.582 1.00 0.00 C ATOM 308 C CYS A 21 -12.675 -12.893 -11.555 1.00 0.00 C ATOM 309 O CYS A 21 -13.740 -13.288 -11.079 1.00 0.00 O ATOM 310 CB CYS A 21 -11.350 -11.113 -12.706 1.00 0.00 C ATOM 311 SG CYS A 21 -10.900 -9.356 -12.705 1.00 0.00 S ATOM 0 H CYS A 21 -10.922 -10.447 -10.375 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.267 -10.848 -11.762 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.457 -11.725 -12.577 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.786 -11.384 -13.667 1.00 0.00 H new ATOM 316 N ARG A 22 -11.767 -13.718 -12.069 1.00 0.00 N ATOM 317 CA ARG A 22 -11.993 -15.156 -12.097 1.00 0.00 C ATOM 318 C ARG A 22 -11.604 -15.782 -10.762 1.00 0.00 C ATOM 319 O ARG A 22 -11.284 -16.967 -10.695 1.00 0.00 O ATOM 320 CB ARG A 22 -11.170 -15.791 -13.222 1.00 0.00 C ATOM 321 CG ARG A 22 -11.289 -14.940 -14.492 1.00 0.00 C ATOM 322 CD ARG A 22 -11.580 -15.842 -15.692 1.00 0.00 C ATOM 323 NE ARG A 22 -11.709 -15.041 -16.904 1.00 0.00 N ATOM 324 CZ ARG A 22 -11.777 -15.612 -18.102 1.00 0.00 C ATOM 325 NH1 ARG A 22 -11.895 -14.874 -19.171 1.00 0.00 N ATOM 326 NH2 ARG A 22 -11.724 -16.912 -18.209 1.00 0.00 N ATOM 0 H ARG A 22 -10.877 -13.418 -12.467 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.053 -15.338 -12.276 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.125 -15.870 -12.922 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.523 -16.804 -13.417 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.086 -14.205 -14.376 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.365 -14.385 -14.657 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.778 -16.570 -15.812 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.498 -16.404 -15.520 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.748 -14.024 -16.831 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.935 -13.858 -19.088 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.947 -15.313 -20.090 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.630 -17.489 -17.373 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.776 -17.351 -19.128 1.00 0.00 H new ATOM 340 N GLY A 23 -11.638 -14.977 -9.705 1.00 0.00 N ATOM 341 CA GLY A 23 -11.287 -15.454 -8.377 1.00 0.00 C ATOM 342 C GLY A 23 -12.405 -15.161 -7.390 1.00 0.00 C ATOM 343 O GLY A 23 -13.155 -14.198 -7.551 1.00 0.00 O ATOM 0 H GLY A 23 -11.905 -13.993 -9.744 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.095 -16.526 -8.409 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.366 -14.975 -8.044 1.00 0.00 H new ATOM 347 N ARG A 24 -12.510 -16.000 -6.373 1.00 0.00 N ATOM 348 CA ARG A 24 -13.542 -15.832 -5.362 1.00 0.00 C ATOM 349 C ARG A 24 -13.024 -16.248 -3.988 1.00 0.00 C ATOM 350 O ARG A 24 -13.633 -15.937 -2.964 1.00 0.00 O ATOM 351 CB ARG A 24 -14.765 -16.669 -5.736 1.00 0.00 C ATOM 352 CG ARG A 24 -14.332 -18.110 -6.022 1.00 0.00 C ATOM 353 CD ARG A 24 -14.187 -18.311 -7.531 1.00 0.00 C ATOM 354 NE ARG A 24 -15.458 -18.058 -8.199 1.00 0.00 N ATOM 355 CZ ARG A 24 -15.505 -17.707 -9.480 1.00 0.00 C ATOM 356 NH1 ARG A 24 -16.655 -17.481 -10.053 1.00 0.00 N ATOM 357 NH2 ARG A 24 -14.399 -17.592 -10.166 1.00 0.00 N ATOM 0 H ARG A 24 -11.896 -16.801 -6.225 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.822 -14.779 -5.318 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.493 -16.651 -4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.255 -16.245 -6.613 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.386 -18.322 -5.524 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.067 -18.808 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.423 -17.640 -7.922 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.855 -19.328 -7.739 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.327 -18.152 -7.674 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.518 -17.574 -9.518 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.691 -17.212 -11.036 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.500 -17.772 -9.718 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.434 -17.323 -11.149 1.00 0.00 H new ATOM 371 N GLY A 25 -11.893 -16.946 -3.971 1.00 0.00 N ATOM 372 CA GLY A 25 -11.302 -17.390 -2.715 1.00 0.00 C ATOM 373 C GLY A 25 -10.468 -16.276 -2.093 1.00 0.00 C ATOM 374 O GLY A 25 -9.328 -16.498 -1.683 1.00 0.00 O ATOM 0 H GLY A 25 -11.371 -17.214 -4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.088 -17.693 -2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.677 -18.266 -2.890 1.00 0.00 H new ATOM 378 N CYS A 26 -11.040 -15.078 -2.032 1.00 0.00 N ATOM 379 CA CYS A 26 -10.338 -13.937 -1.462 1.00 0.00 C ATOM 380 C CYS A 26 -10.343 -14.009 0.057 1.00 0.00 C ATOM 381 O CYS A 26 -11.365 -13.753 0.696 1.00 0.00 O ATOM 382 CB CYS A 26 -11.001 -12.636 -1.911 1.00 0.00 C ATOM 383 SG CYS A 26 -10.815 -12.450 -3.700 1.00 0.00 S ATOM 0 H CYS A 26 -11.981 -14.874 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.307 -13.960 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.058 -12.643 -1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.547 -11.788 -1.397 1.00 0.00 H new ATOM 388 N ILE A 27 -9.193 -14.350 0.623 1.00 0.00 N ATOM 389 CA ILE A 27 -9.061 -14.448 2.072 1.00 0.00 C ATOM 390 C ILE A 27 -8.011 -13.467 2.574 1.00 0.00 C ATOM 391 O ILE A 27 -7.020 -13.201 1.896 1.00 0.00 O ATOM 392 CB ILE A 27 -8.670 -15.865 2.468 1.00 0.00 C ATOM 393 CG1 ILE A 27 -8.637 -15.978 3.995 1.00 0.00 C ATOM 394 CG2 ILE A 27 -7.292 -16.177 1.906 1.00 0.00 C ATOM 395 CD1 ILE A 27 -8.583 -17.452 4.397 1.00 0.00 C ATOM 0 H ILE A 27 -8.341 -14.563 0.104 1.00 0.00 H new ATOM 0 HA ILE A 27 -10.021 -14.202 2.525 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.398 -16.572 2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.769 -15.450 4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.520 -15.505 4.424 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.006 -17.191 2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.315 -16.093 0.819 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -6.566 -15.471 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.559 -17.532 5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.465 -17.966 4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.686 -17.910 3.980 1.00 0.00 H new ATOM 407 N CYS A 28 -8.244 -12.931 3.764 1.00 0.00 N ATOM 408 CA CYS A 28 -7.323 -11.968 4.360 1.00 0.00 C ATOM 409 C CYS A 28 -7.013 -12.340 5.805 1.00 0.00 C ATOM 410 O CYS A 28 -7.496 -13.351 6.315 1.00 0.00 O ATOM 411 CB CYS A 28 -7.933 -10.563 4.320 1.00 0.00 C ATOM 412 SG CYS A 28 -8.796 -10.309 2.747 1.00 0.00 S ATOM 0 H CYS A 28 -9.061 -13.145 4.336 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.398 -11.983 3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.627 -10.435 5.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.150 -9.814 4.440 1.00 0.00 H new ATOM 417 N SER A 29 -6.204 -11.514 6.459 1.00 0.00 N ATOM 418 CA SER A 29 -5.836 -11.763 7.848 1.00 0.00 C ATOM 419 C SER A 29 -6.906 -11.227 8.792 1.00 0.00 C ATOM 420 O SER A 29 -7.807 -10.499 8.375 1.00 0.00 O ATOM 421 CB SER A 29 -4.501 -11.092 8.164 1.00 0.00 C ATOM 422 OG SER A 29 -4.707 -10.059 9.119 1.00 0.00 O ATOM 0 H SER A 29 -5.793 -10.673 6.054 1.00 0.00 H new ATOM 0 HA SER A 29 -5.746 -12.840 7.989 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.795 -11.826 8.552 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.064 -10.680 7.254 1.00 0.00 H new ATOM 0 HG SER A 29 -3.851 -9.628 9.324 1.00 0.00 H new ATOM 428 N ILE A 30 -6.801 -11.595 10.064 1.00 0.00 N ATOM 429 CA ILE A 30 -7.767 -11.148 11.058 1.00 0.00 C ATOM 430 C ILE A 30 -7.964 -9.637 10.973 1.00 0.00 C ATOM 431 O ILE A 30 -9.011 -9.117 11.353 1.00 0.00 O ATOM 432 CB ILE A 30 -7.287 -11.541 12.457 1.00 0.00 C ATOM 433 CG1 ILE A 30 -8.330 -11.146 13.511 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.970 -10.834 12.759 1.00 0.00 C ATOM 435 CD1 ILE A 30 -9.637 -11.900 13.256 1.00 0.00 C ATOM 0 H ILE A 30 -6.063 -12.197 10.428 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.725 -11.629 10.859 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.144 -12.621 12.489 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.956 -11.375 14.509 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.507 -10.071 13.476 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.627 -11.113 13.755 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.222 -11.128 12.022 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -6.118 -9.755 12.715 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -10.374 -11.616 14.007 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -10.014 -11.649 12.265 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -9.455 -12.973 13.314 1.00 0.00 H new ATOM 447 N MET A 31 -6.947 -8.941 10.472 1.00 0.00 N ATOM 448 CA MET A 31 -7.017 -7.490 10.343 1.00 0.00 C ATOM 449 C MET A 31 -7.660 -7.103 9.017 1.00 0.00 C ATOM 450 O MET A 31 -8.552 -6.256 8.973 1.00 0.00 O ATOM 451 CB MET A 31 -5.611 -6.891 10.428 1.00 0.00 C ATOM 452 CG MET A 31 -4.852 -7.530 11.593 1.00 0.00 C ATOM 453 SD MET A 31 -3.703 -6.323 12.300 1.00 0.00 S ATOM 454 CE MET A 31 -4.056 -6.667 14.041 1.00 0.00 C ATOM 0 H MET A 31 -6.072 -9.355 10.151 1.00 0.00 H new ATOM 0 HA MET A 31 -7.627 -7.098 11.157 1.00 0.00 H new ATOM 0 HB2 MET A 31 -5.075 -7.061 9.494 1.00 0.00 H new ATOM 0 HB3 MET A 31 -5.672 -5.812 10.568 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.553 -7.870 12.355 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.306 -8.408 11.247 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.444 -6.021 14.671 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.110 -6.478 14.243 1.00 0.00 H new ATOM 0 HE3 MET A 31 -3.826 -7.710 14.260 1.00 0.00 H new ATOM 464 N GLY A 32 -7.203 -7.730 7.941 1.00 0.00 N ATOM 465 CA GLY A 32 -7.742 -7.444 6.617 1.00 0.00 C ATOM 466 C GLY A 32 -6.784 -6.572 5.812 1.00 0.00 C ATOM 467 O GLY A 32 -7.152 -5.491 5.354 1.00 0.00 O ATOM 0 H GLY A 32 -6.466 -8.435 7.957 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.923 -8.378 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.704 -6.940 6.713 1.00 0.00 H new ATOM 471 N THR A 33 -5.555 -7.051 5.643 1.00 0.00 N ATOM 472 CA THR A 33 -4.552 -6.305 4.890 1.00 0.00 C ATOM 473 C THR A 33 -3.791 -7.232 3.950 1.00 0.00 C ATOM 474 O THR A 33 -3.250 -6.793 2.934 1.00 0.00 O ATOM 475 CB THR A 33 -3.569 -5.631 5.851 1.00 0.00 C ATOM 476 OG1 THR A 33 -2.500 -5.060 5.111 1.00 0.00 O ATOM 477 CG2 THR A 33 -3.016 -6.667 6.831 1.00 0.00 C ATOM 0 H THR A 33 -5.231 -7.944 6.014 1.00 0.00 H new ATOM 0 HA THR A 33 -5.061 -5.543 4.299 1.00 0.00 H new ATOM 0 HB THR A 33 -4.086 -4.848 6.407 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.871 -4.627 5.726 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.317 -6.185 7.514 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.837 -7.104 7.400 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.500 -7.452 6.278 1.00 0.00 H new ATOM 485 N ASN A 34 -3.754 -8.514 4.293 1.00 0.00 N ATOM 486 CA ASN A 34 -3.060 -9.494 3.468 1.00 0.00 C ATOM 487 C ASN A 34 -4.058 -10.283 2.628 1.00 0.00 C ATOM 488 O ASN A 34 -4.041 -11.514 2.623 1.00 0.00 O ATOM 489 CB ASN A 34 -2.265 -10.455 4.354 1.00 0.00 C ATOM 490 CG ASN A 34 -1.412 -11.375 3.487 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.867 -12.444 3.079 1.00 0.00 O ATOM 492 ND2 ASN A 34 -0.195 -11.020 3.178 1.00 0.00 N ATOM 0 H ASN A 34 -4.193 -8.897 5.130 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.377 -8.965 2.804 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.629 -9.892 5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.946 -11.046 4.967 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.382 -11.629 2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.179 -10.134 3.517 1.00 0.00 H new ATOM 499 N CYS A 35 -4.931 -9.568 1.927 1.00 0.00 N ATOM 500 CA CYS A 35 -5.935 -10.220 1.095 1.00 0.00 C ATOM 501 C CYS A 35 -5.284 -10.909 -0.100 1.00 0.00 C ATOM 502 O CYS A 35 -4.589 -10.273 -0.892 1.00 0.00 O ATOM 503 CB CYS A 35 -6.959 -9.196 0.604 1.00 0.00 C ATOM 504 SG CYS A 35 -7.965 -8.625 1.999 1.00 0.00 S ATOM 0 H CYS A 35 -4.964 -8.549 1.918 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.440 -10.973 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.450 -8.351 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.597 -9.642 -0.159 1.00 0.00 H new ATOM 509 N GLU A 36 -5.518 -12.216 -0.221 1.00 0.00 N ATOM 510 CA GLU A 36 -4.951 -12.992 -1.320 1.00 0.00 C ATOM 511 C GLU A 36 -6.050 -13.624 -2.170 1.00 0.00 C ATOM 512 O GLU A 36 -6.937 -14.303 -1.652 1.00 0.00 O ATOM 513 CB GLU A 36 -4.040 -14.088 -0.766 1.00 0.00 C ATOM 514 CG GLU A 36 -2.616 -13.546 -0.630 1.00 0.00 C ATOM 515 CD GLU A 36 -1.769 -14.502 0.204 1.00 0.00 C ATOM 516 OE1 GLU A 36 -2.091 -14.687 1.366 1.00 0.00 O ATOM 517 OE2 GLU A 36 -0.811 -15.032 -0.332 1.00 0.00 O ATOM 0 H GLU A 36 -6.093 -12.756 0.426 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.373 -12.316 -1.950 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.407 -14.425 0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.050 -14.953 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.171 -13.420 -1.617 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.636 -12.562 -0.161 1.00 0.00 H new ATOM 524 N CYS A 37 -5.979 -13.401 -3.479 1.00 0.00 N ATOM 525 CA CYS A 37 -6.968 -13.958 -4.396 1.00 0.00 C ATOM 526 C CYS A 37 -6.588 -15.381 -4.785 1.00 0.00 C ATOM 527 O CYS A 37 -5.769 -15.589 -5.684 1.00 0.00 O ATOM 528 CB CYS A 37 -7.060 -13.102 -5.661 1.00 0.00 C ATOM 529 SG CYS A 37 -8.638 -13.418 -6.487 1.00 0.00 S ATOM 0 H CYS A 37 -5.252 -12.842 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.934 -13.966 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.976 -12.046 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.233 -13.335 -6.332 1.00 0.00 H new ATOM 534 N LYS A 38 -7.188 -16.353 -4.102 1.00 0.00 N ATOM 535 CA LYS A 38 -6.905 -17.758 -4.378 1.00 0.00 C ATOM 536 C LYS A 38 -8.095 -18.424 -5.084 1.00 0.00 C ATOM 537 O LYS A 38 -9.248 -18.073 -4.824 1.00 0.00 O ATOM 538 CB LYS A 38 -6.619 -18.488 -3.061 1.00 0.00 C ATOM 539 CG LYS A 38 -5.441 -17.815 -2.347 1.00 0.00 C ATOM 540 CD LYS A 38 -4.655 -18.856 -1.541 1.00 0.00 C ATOM 541 CE LYS A 38 -5.552 -19.451 -0.453 1.00 0.00 C ATOM 542 NZ LYS A 38 -4.777 -20.451 0.335 1.00 0.00 N ATOM 0 H LYS A 38 -7.868 -16.195 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.035 -17.817 -5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.503 -18.469 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -6.389 -19.535 -3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.787 -17.338 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.806 -17.030 -1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.295 -19.645 -2.201 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.777 -18.393 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.920 -18.662 0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.424 -19.924 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.385 -20.857 1.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.446 -21.209 -0.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.958 -19.986 0.776 1.00 0.00 H new ATOM 556 N PRO A 39 -7.848 -19.378 -5.960 1.00 0.00 N ATOM 557 CA PRO A 39 -8.937 -20.093 -6.693 1.00 0.00 C ATOM 558 C PRO A 39 -9.746 -21.004 -5.773 1.00 0.00 C ATOM 559 O PRO A 39 -9.627 -20.933 -4.551 1.00 0.00 O ATOM 560 CB PRO A 39 -8.194 -20.917 -7.747 1.00 0.00 C ATOM 561 CG PRO A 39 -6.821 -21.111 -7.201 1.00 0.00 C ATOM 562 CD PRO A 39 -6.516 -19.878 -6.353 1.00 0.00 C ATOM 0 HA PRO A 39 -9.660 -19.399 -7.120 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.688 -21.874 -7.918 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -8.166 -20.397 -8.705 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.767 -22.019 -6.600 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.094 -21.218 -8.006 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.912 -20.132 -5.482 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.960 -19.131 -6.920 1.00 0.00 H new