USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0018 K(o=-0.0018,f=-0.86) USER MOD Single : A 26 CYS SG : rot -150:sc= -4.07! USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -16.327 -3.864 5.851 1.00 0.00 N ATOM 96 CA PRO A 8 -15.448 -4.578 6.784 1.00 0.00 C ATOM 97 C PRO A 8 -14.360 -5.373 6.070 1.00 0.00 C ATOM 98 O PRO A 8 -13.232 -5.475 6.553 1.00 0.00 O ATOM 99 CB PRO A 8 -16.391 -5.530 7.530 1.00 0.00 C ATOM 100 CG PRO A 8 -17.755 -4.977 7.311 1.00 0.00 C ATOM 101 CD PRO A 8 -17.722 -4.315 5.965 1.00 0.00 C ATOM 0 HA PRO A 8 -14.919 -3.885 7.437 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.311 -6.546 7.144 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.149 -5.572 8.592 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -18.505 -5.767 7.339 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -18.016 -4.262 8.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.988 -5.009 5.168 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.422 -3.481 5.908 1.00 0.00 H new ATOM 109 N CYS A 9 -14.694 -5.927 4.913 1.00 0.00 N ATOM 110 CA CYS A 9 -13.753 -6.756 4.177 1.00 0.00 C ATOM 111 C CYS A 9 -13.552 -6.232 2.754 1.00 0.00 C ATOM 112 O CYS A 9 -14.115 -6.765 1.797 1.00 0.00 O ATOM 113 CB CYS A 9 -14.250 -8.202 4.143 1.00 0.00 C ATOM 114 SG CYS A 9 -14.647 -8.884 5.772 1.00 0.00 S ATOM 0 H CYS A 9 -15.605 -5.818 4.467 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.791 -6.718 4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -15.137 -8.255 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -13.488 -8.826 3.675 1.00 0.00 H new ATOM 0 HG CYS A 9 -15.060 -10.109 5.640 1.00 0.00 H new ATOM 120 N PRO A 10 -12.738 -5.177 2.600 1.00 0.00 N ATOM 121 CA PRO A 10 -12.410 -4.604 1.296 1.00 0.00 C ATOM 122 C PRO A 10 -11.413 -5.473 0.541 1.00 0.00 C ATOM 123 O PRO A 10 -10.299 -5.703 1.015 1.00 0.00 O ATOM 124 CB PRO A 10 -11.769 -3.250 1.639 1.00 0.00 C ATOM 125 CG PRO A 10 -11.946 -3.071 3.111 1.00 0.00 C ATOM 126 CD PRO A 10 -12.078 -4.448 3.683 1.00 0.00 C ATOM 0 HA PRO A 10 -13.287 -4.520 0.655 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.713 -3.239 1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.248 -2.441 1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.094 -2.548 3.545 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.831 -2.472 3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.108 -4.879 3.931 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.672 -4.453 4.597 1.00 0.00 H new ATOM 134 N THR A 11 -11.800 -5.956 -0.627 1.00 0.00 N ATOM 135 CA THR A 11 -10.934 -6.840 -1.387 1.00 0.00 C ATOM 136 C THR A 11 -10.032 -6.048 -2.332 1.00 0.00 C ATOM 137 O THR A 11 -8.831 -6.296 -2.407 1.00 0.00 O ATOM 138 CB THR A 11 -11.764 -7.856 -2.191 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.750 -8.455 -1.335 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.874 -8.942 -2.780 1.00 0.00 C ATOM 0 H THR A 11 -12.698 -5.754 -1.066 1.00 0.00 H new ATOM 0 HA THR A 11 -10.306 -7.377 -0.676 1.00 0.00 H new ATOM 0 HB THR A 11 -12.254 -7.330 -3.010 1.00 0.00 H new ATOM 0 HG1 THR A 11 -13.280 -9.101 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.485 -9.647 -3.343 1.00 0.00 H new ATOM 0 HG22 THR A 11 -10.138 -8.489 -3.444 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.361 -9.469 -1.975 1.00 0.00 H new ATOM 148 N ALA A 12 -10.605 -5.054 -2.995 1.00 0.00 N ATOM 149 CA ALA A 12 -9.867 -4.263 -3.972 1.00 0.00 C ATOM 150 C ALA A 12 -9.233 -3.036 -3.328 1.00 0.00 C ATOM 151 O ALA A 12 -8.231 -2.507 -3.814 1.00 0.00 O ATOM 152 CB ALA A 12 -10.785 -3.848 -5.109 1.00 0.00 C ATOM 0 H ALA A 12 -11.579 -4.775 -2.875 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.064 -4.883 -4.370 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.223 -3.258 -5.833 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.184 -4.737 -5.597 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.607 -3.251 -4.714 1.00 0.00 H new ATOM 158 N PHE A 13 -9.819 -2.586 -2.228 1.00 0.00 N ATOM 159 CA PHE A 13 -9.322 -1.418 -1.517 1.00 0.00 C ATOM 160 C PHE A 13 -7.999 -1.726 -0.824 1.00 0.00 C ATOM 161 O PHE A 13 -7.168 -0.841 -0.631 1.00 0.00 O ATOM 162 CB PHE A 13 -10.363 -0.934 -0.506 1.00 0.00 C ATOM 163 CG PHE A 13 -9.922 0.242 0.319 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.540 0.071 1.640 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.887 1.514 -0.226 1.00 0.00 C ATOM 166 CE1 PHE A 13 -9.130 1.146 2.400 1.00 0.00 C ATOM 167 CE2 PHE A 13 -9.480 2.594 0.529 1.00 0.00 C ATOM 168 CZ PHE A 13 -9.100 2.411 1.845 1.00 0.00 C ATOM 0 H PHE A 13 -10.643 -3.015 -1.807 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.143 -0.623 -2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.275 -0.667 -1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.615 -1.758 0.162 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.564 -0.915 2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.182 1.662 -1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.833 0.999 3.428 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.458 3.582 0.092 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.780 3.255 2.438 1.00 0.00 H new ATOM 178 N ARG A 14 -7.798 -2.986 -0.468 1.00 0.00 N ATOM 179 CA ARG A 14 -6.567 -3.396 0.193 1.00 0.00 C ATOM 180 C ARG A 14 -5.496 -3.759 -0.829 1.00 0.00 C ATOM 181 O ARG A 14 -4.330 -3.931 -0.483 1.00 0.00 O ATOM 182 CB ARG A 14 -6.822 -4.577 1.135 1.00 0.00 C ATOM 183 CG ARG A 14 -7.681 -4.219 2.339 1.00 0.00 C ATOM 184 CD ARG A 14 -7.858 -5.401 3.283 1.00 0.00 C ATOM 185 NE ARG A 14 -8.684 -5.051 4.438 1.00 0.00 N ATOM 186 CZ ARG A 14 -9.356 -5.938 5.171 1.00 0.00 C ATOM 187 NH1 ARG A 14 -9.300 -7.232 4.876 1.00 0.00 N ATOM 188 NH2 ARG A 14 -10.093 -5.532 6.197 1.00 0.00 N ATOM 0 H ARG A 14 -8.468 -3.739 -0.624 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.209 -2.553 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.308 -5.378 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.866 -4.966 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.223 -3.390 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.658 -3.877 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.317 -6.231 2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.881 -5.744 3.624 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.750 -4.067 4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.741 -7.551 4.085 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.816 -7.907 5.441 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.146 -4.539 6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.607 -6.213 6.757 1.00 0.00 H new ATOM 202 N GLN A 15 -5.892 -3.871 -2.089 1.00 0.00 N ATOM 203 CA GLN A 15 -4.954 -4.215 -3.145 1.00 0.00 C ATOM 204 C GLN A 15 -4.534 -2.974 -3.924 1.00 0.00 C ATOM 205 O GLN A 15 -3.357 -2.611 -3.949 1.00 0.00 O ATOM 206 CB GLN A 15 -5.571 -5.253 -4.084 1.00 0.00 C ATOM 207 CG GLN A 15 -5.821 -6.596 -3.418 1.00 0.00 C ATOM 208 CD GLN A 15 -6.577 -7.561 -4.309 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.387 -7.155 -5.138 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.317 -8.845 -4.140 1.00 0.00 N ATOM 0 H GLN A 15 -6.852 -3.729 -2.403 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.063 -4.644 -2.686 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.514 -4.867 -4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.910 -5.397 -4.939 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.866 -7.040 -3.137 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.384 -6.441 -2.498 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.636 -9.140 -3.440 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.797 -9.542 -4.710 1.00 0.00 H new ATOM 219 N ILE A 16 -5.496 -2.320 -4.559 1.00 0.00 N ATOM 220 CA ILE A 16 -5.212 -1.105 -5.305 1.00 0.00 C ATOM 221 C ILE A 16 -5.622 0.131 -4.515 1.00 0.00 C ATOM 222 O ILE A 16 -4.909 1.133 -4.486 1.00 0.00 O ATOM 223 CB ILE A 16 -5.908 -1.096 -6.683 1.00 0.00 C ATOM 224 CG1 ILE A 16 -5.410 -2.273 -7.529 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.661 0.227 -7.402 1.00 0.00 C ATOM 226 CD1 ILE A 16 -5.928 -2.267 -8.953 1.00 0.00 C ATOM 0 H ILE A 16 -6.474 -2.609 -4.572 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.135 -1.083 -5.469 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.982 -1.203 -6.533 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.320 -2.258 -7.549 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -5.707 -3.205 -7.048 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.160 0.213 -8.371 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.057 1.047 -6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.590 0.368 -7.547 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.532 -3.130 -9.488 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.017 -2.314 -8.944 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.608 -1.353 -9.453 1.00 0.00 H new ATOM 238 N GLY A 17 -6.769 0.043 -3.861 1.00 0.00 N ATOM 239 CA GLY A 17 -7.274 1.169 -3.104 1.00 0.00 C ATOM 240 C GLY A 17 -8.500 1.777 -3.746 1.00 0.00 C ATOM 241 O GLY A 17 -8.582 2.995 -3.908 1.00 0.00 O ATOM 0 H GLY A 17 -7.360 -0.788 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.517 0.846 -2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.496 1.927 -3.018 1.00 0.00 H new ATOM 301 N PHE A 22 -6.765 -5.767 -9.756 1.00 0.00 N ATOM 302 CA PHE A 22 -5.384 -6.089 -10.079 1.00 0.00 C ATOM 303 C PHE A 22 -4.798 -5.028 -10.996 1.00 0.00 C ATOM 304 O PHE A 22 -5.516 -4.417 -11.789 1.00 0.00 O ATOM 305 CB PHE A 22 -5.291 -7.476 -10.729 1.00 0.00 C ATOM 306 CG PHE A 22 -5.944 -7.577 -12.082 1.00 0.00 C ATOM 307 CD1 PHE A 22 -7.325 -7.601 -12.205 1.00 0.00 C ATOM 308 CD2 PHE A 22 -5.172 -7.651 -13.230 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.920 -7.697 -13.446 1.00 0.00 C ATOM 310 CE2 PHE A 22 -5.764 -7.748 -14.473 1.00 0.00 C ATOM 311 CZ PHE A 22 -7.140 -7.771 -14.582 1.00 0.00 C ATOM 0 HA PHE A 22 -4.806 -6.107 -9.155 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.240 -7.748 -10.826 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.750 -8.207 -10.063 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.941 -7.544 -11.320 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.095 -7.633 -13.151 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.997 -7.714 -13.528 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.151 -7.806 -15.360 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.605 -7.847 -15.554 1.00 0.00 H new ATOM 321 N ARG A 23 -3.498 -4.808 -10.885 1.00 0.00 N ATOM 322 CA ARG A 23 -2.837 -3.789 -11.682 1.00 0.00 C ATOM 323 C ARG A 23 -2.129 -4.424 -12.871 1.00 0.00 C ATOM 324 O ARG A 23 -1.198 -5.215 -12.705 1.00 0.00 O ATOM 325 CB ARG A 23 -1.824 -3.008 -10.842 1.00 0.00 C ATOM 326 CG ARG A 23 -2.365 -2.517 -9.507 1.00 0.00 C ATOM 327 CD ARG A 23 -1.403 -1.548 -8.833 1.00 0.00 C ATOM 328 NE ARG A 23 -1.745 -1.312 -7.429 1.00 0.00 N ATOM 329 CZ ARG A 23 -1.920 -0.106 -6.891 1.00 0.00 C ATOM 330 NH1 ARG A 23 -1.886 0.981 -7.654 1.00 0.00 N ATOM 331 NH2 ARG A 23 -2.147 0.012 -5.589 1.00 0.00 N ATOM 0 H ARG A 23 -2.882 -5.320 -10.253 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.600 -3.099 -12.041 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.956 -3.642 -10.658 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.476 -2.150 -11.418 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.326 -2.027 -9.662 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.543 -3.369 -8.851 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.389 -1.943 -8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.410 -0.600 -9.371 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.857 -2.125 -6.823 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.725 0.895 -8.658 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.021 1.902 -7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.187 -0.820 -5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.281 0.935 -5.176 1.00 0.00 H new ATOM 345 N VAL A 24 -2.577 -4.065 -14.064 1.00 0.00 N ATOM 346 CA VAL A 24 -1.998 -4.579 -15.300 1.00 0.00 C ATOM 347 C VAL A 24 -0.553 -4.117 -15.442 1.00 0.00 C ATOM 348 O VAL A 24 0.314 -4.863 -15.900 1.00 0.00 O ATOM 349 CB VAL A 24 -2.804 -4.106 -16.530 1.00 0.00 C ATOM 350 CG1 VAL A 24 -2.213 -4.660 -17.817 1.00 0.00 C ATOM 351 CG2 VAL A 24 -4.266 -4.503 -16.399 1.00 0.00 C ATOM 0 H VAL A 24 -3.348 -3.413 -14.205 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.031 -5.667 -15.253 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.744 -3.018 -16.572 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.800 -4.311 -18.667 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.184 -4.317 -17.922 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.231 -5.749 -17.786 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.816 -4.160 -17.276 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.343 -5.588 -16.323 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.688 -4.046 -15.504 1.00 0.00 H new ATOM 361 N ARG A 25 -0.303 -2.888 -15.015 1.00 0.00 N ATOM 362 CA ARG A 25 1.021 -2.289 -15.103 1.00 0.00 C ATOM 363 C ARG A 25 2.028 -3.053 -14.248 1.00 0.00 C ATOM 364 O ARG A 25 3.196 -3.186 -14.614 1.00 0.00 O ATOM 365 CB ARG A 25 0.955 -0.827 -14.656 1.00 0.00 C ATOM 366 CG ARG A 25 0.015 0.025 -15.496 1.00 0.00 C ATOM 367 CD ARG A 25 0.587 0.303 -16.875 1.00 0.00 C ATOM 368 NE ARG A 25 1.766 1.166 -16.822 1.00 0.00 N ATOM 369 CZ ARG A 25 2.357 1.676 -17.901 1.00 0.00 C ATOM 370 NH1 ARG A 25 1.883 1.404 -19.111 1.00 0.00 N ATOM 371 NH2 ARG A 25 3.415 2.467 -17.771 1.00 0.00 N ATOM 0 H ARG A 25 -1.009 -2.280 -14.599 1.00 0.00 H new ATOM 0 HA ARG A 25 1.353 -2.338 -16.140 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.634 -0.788 -13.615 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.956 -0.398 -14.698 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.944 -0.483 -15.596 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.175 0.968 -14.984 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.851 -0.640 -17.354 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.177 0.772 -17.495 1.00 0.00 H new ATOM 0 HE ARG A 25 2.158 1.390 -15.907 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.065 0.804 -19.215 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.337 1.795 -19.936 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.777 2.686 -16.843 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.866 2.856 -18.599 1.00 0.00 H new ATOM 385 N CYS A 26 1.568 -3.579 -13.121 1.00 0.00 N ATOM 386 CA CYS A 26 2.452 -4.283 -12.200 1.00 0.00 C ATOM 387 C CYS A 26 2.802 -5.672 -12.711 1.00 0.00 C ATOM 388 O CYS A 26 3.771 -6.280 -12.262 1.00 0.00 O ATOM 389 CB CYS A 26 1.826 -4.366 -10.810 1.00 0.00 C ATOM 390 SG CYS A 26 1.497 -2.756 -10.068 1.00 0.00 S ATOM 0 H CYS A 26 0.594 -3.533 -12.823 1.00 0.00 H new ATOM 0 HA CYS A 26 3.378 -3.712 -12.133 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.892 -4.925 -10.874 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.490 -4.930 -10.155 1.00 0.00 H new ATOM 0 HG CYS A 26 1.584 -2.849 -8.774 1.00 0.00 H new ATOM 396 N CYS A 27 2.025 -6.162 -13.661 1.00 0.00 N ATOM 397 CA CYS A 27 2.311 -7.446 -14.273 1.00 0.00 C ATOM 398 C CYS A 27 3.489 -7.303 -15.232 1.00 0.00 C ATOM 399 O CYS A 27 4.199 -8.270 -15.519 1.00 0.00 O ATOM 400 CB CYS A 27 1.075 -7.975 -15.009 1.00 0.00 C ATOM 401 SG CYS A 27 1.212 -9.692 -15.557 1.00 0.00 S ATOM 0 H CYS A 27 1.195 -5.692 -14.023 1.00 0.00 H new ATOM 0 HA CYS A 27 2.573 -8.163 -13.495 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.209 -7.884 -14.353 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.885 -7.343 -15.877 1.00 0.00 H new ATOM 0 HG CYS A 27 0.117 -10.042 -16.165 1.00 0.00 H new ATOM 407 N ARG A 28 3.700 -6.080 -15.713 1.00 0.00 N ATOM 408 CA ARG A 28 4.776 -5.803 -16.650 1.00 0.00 C ATOM 409 C ARG A 28 5.979 -5.166 -15.949 1.00 0.00 C ATOM 410 O ARG A 28 7.088 -5.693 -16.008 1.00 0.00 O ATOM 411 CB ARG A 28 4.277 -4.886 -17.776 1.00 0.00 C ATOM 412 CG ARG A 28 5.321 -4.586 -18.843 1.00 0.00 C ATOM 413 CD ARG A 28 5.701 -5.829 -19.636 1.00 0.00 C ATOM 414 NE ARG A 28 6.774 -5.557 -20.592 1.00 0.00 N ATOM 415 CZ ARG A 28 7.217 -6.430 -21.497 1.00 0.00 C ATOM 416 NH1 ARG A 28 6.650 -7.624 -21.610 1.00 0.00 N ATOM 417 NH2 ARG A 28 8.227 -6.102 -22.292 1.00 0.00 N ATOM 0 H ARG A 28 3.137 -5.266 -15.466 1.00 0.00 H new ATOM 0 HA ARG A 28 5.099 -6.753 -17.076 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.411 -5.349 -18.250 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.938 -3.946 -17.341 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.936 -3.826 -19.523 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.212 -4.170 -18.372 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.016 -6.615 -18.950 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.826 -6.202 -20.168 1.00 0.00 H new ATOM 0 HE ARG A 28 7.213 -4.637 -20.564 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.871 -7.878 -21.003 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.993 -8.288 -22.304 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.663 -5.184 -22.210 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.568 -6.768 -22.985 1.00 0.00 H new ATOM 431 N ILE A 29 5.757 -4.036 -15.284 1.00 0.00 N ATOM 432 CA ILE A 29 6.858 -3.273 -14.696 1.00 0.00 C ATOM 433 C ILE A 29 6.796 -3.228 -13.168 1.00 0.00 C ATOM 434 O ILE A 29 7.821 -3.405 -12.505 1.00 0.00 O ATOM 435 CB ILE A 29 6.909 -1.829 -15.255 1.00 0.00 C ATOM 436 CG1 ILE A 29 5.533 -1.157 -15.152 1.00 0.00 C ATOM 437 CG2 ILE A 29 7.400 -1.836 -16.698 1.00 0.00 C ATOM 438 CD1 ILE A 29 5.499 0.255 -15.696 1.00 0.00 C ATOM 0 H ILE A 29 4.833 -3.629 -15.138 1.00 0.00 H new ATOM 0 HA ILE A 29 7.769 -3.800 -14.979 1.00 0.00 H new ATOM 0 HB ILE A 29 7.612 -1.252 -14.655 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.803 -1.761 -15.691 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.224 -1.141 -14.107 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.430 -0.814 -17.077 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.400 -2.269 -16.740 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.722 -2.430 -17.310 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.494 0.662 -15.588 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.203 0.875 -15.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.775 0.245 -16.750 1.00 0.00 H new