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= -0.153 K(o=-0.15,f=-0.81) USER MOD Single : A 26 CYS SG : rot -22:sc= 0.0108 USER MOD Single : A 27 CYS SG : rot -23:sc= 0.064 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -16.920 -5.628 4.948 1.00 0.00 N ATOM 96 CA PRO A 8 -16.201 -4.771 5.897 1.00 0.00 C ATOM 97 C PRO A 8 -14.694 -4.924 5.730 1.00 0.00 C ATOM 98 O PRO A 8 -13.916 -4.027 6.055 1.00 0.00 O ATOM 99 CB PRO A 8 -16.651 -5.286 7.267 1.00 0.00 C ATOM 100 CG PRO A 8 -17.950 -5.965 7.010 1.00 0.00 C ATOM 101 CD PRO A 8 -17.837 -6.557 5.632 1.00 0.00 C ATOM 0 HA PRO A 8 -16.414 -3.712 5.754 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.921 -5.976 7.690 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.766 -4.468 7.979 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -18.141 -6.739 7.754 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -18.778 -5.259 7.065 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.438 -7.571 5.660 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.805 -6.609 5.134 1.00 0.00 H new ATOM 109 N CYS A 9 -14.301 -6.084 5.223 1.00 0.00 N ATOM 110 CA CYS A 9 -12.928 -6.343 4.838 1.00 0.00 C ATOM 111 C CYS A 9 -12.765 -6.051 3.345 1.00 0.00 C ATOM 112 O CYS A 9 -13.190 -6.846 2.503 1.00 0.00 O ATOM 113 CB CYS A 9 -12.571 -7.801 5.136 1.00 0.00 C ATOM 114 SG CYS A 9 -12.914 -8.308 6.838 1.00 0.00 S ATOM 0 H CYS A 9 -14.930 -6.872 5.068 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.257 -5.699 5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.127 -8.447 4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.512 -7.955 4.928 1.00 0.00 H new ATOM 0 HG CYS A 9 -12.582 -9.555 6.994 1.00 0.00 H new ATOM 120 N PRO A 10 -12.187 -4.891 3.000 1.00 0.00 N ATOM 121 CA PRO A 10 -12.016 -4.472 1.608 1.00 0.00 C ATOM 122 C PRO A 10 -10.989 -5.324 0.877 1.00 0.00 C ATOM 123 O PRO A 10 -9.842 -5.431 1.309 1.00 0.00 O ATOM 124 CB PRO A 10 -11.518 -3.023 1.715 1.00 0.00 C ATOM 125 CG PRO A 10 -11.739 -2.628 3.133 1.00 0.00 C ATOM 126 CD PRO A 10 -11.653 -3.893 3.931 1.00 0.00 C ATOM 0 HA PRO A 10 -12.942 -4.574 1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.464 -2.950 1.447 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.065 -2.369 1.036 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.988 -1.909 3.459 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.712 -2.152 3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.628 -4.119 4.224 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.241 -3.836 4.847 1.00 0.00 H new ATOM 134 N THR A 11 -11.398 -5.928 -0.224 1.00 0.00 N ATOM 135 CA THR A 11 -10.503 -6.770 -0.996 1.00 0.00 C ATOM 136 C THR A 11 -9.944 -6.008 -2.192 1.00 0.00 C ATOM 137 O THR A 11 -8.758 -6.105 -2.506 1.00 0.00 O ATOM 138 CB THR A 11 -11.221 -8.044 -1.476 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.442 -7.700 -2.144 1.00 0.00 O ATOM 140 CG2 THR A 11 -11.525 -8.968 -0.305 1.00 0.00 C ATOM 0 H THR A 11 -12.342 -5.851 -0.603 1.00 0.00 H new ATOM 0 HA THR A 11 -9.678 -7.061 -0.346 1.00 0.00 H new ATOM 0 HB THR A 11 -10.561 -8.564 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.890 -8.517 -2.447 1.00 0.00 H new ATOM 0 HG21 THR A 11 -12.032 -9.861 -0.669 1.00 0.00 H new ATOM 0 HG22 THR A 11 -10.594 -9.253 0.185 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.167 -8.452 0.409 1.00 0.00 H new ATOM 148 N ALA A 12 -10.801 -5.226 -2.834 1.00 0.00 N ATOM 149 CA ALA A 12 -10.398 -4.429 -3.983 1.00 0.00 C ATOM 150 C ALA A 12 -9.554 -3.246 -3.535 1.00 0.00 C ATOM 151 O ALA A 12 -8.516 -2.948 -4.126 1.00 0.00 O ATOM 152 CB ALA A 12 -11.620 -3.951 -4.754 1.00 0.00 C ATOM 0 H ALA A 12 -11.783 -5.127 -2.577 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.797 -5.053 -4.645 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.301 -3.357 -5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.190 -4.812 -5.103 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.246 -3.341 -4.102 1.00 0.00 H new ATOM 158 N PHE A 13 -9.994 -2.591 -2.467 1.00 0.00 N ATOM 159 CA PHE A 13 -9.287 -1.438 -1.928 1.00 0.00 C ATOM 160 C PHE A 13 -7.937 -1.857 -1.352 1.00 0.00 C ATOM 161 O PHE A 13 -6.964 -1.104 -1.403 1.00 0.00 O ATOM 162 CB PHE A 13 -10.136 -0.750 -0.858 1.00 0.00 C ATOM 163 CG PHE A 13 -9.547 0.533 -0.350 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.521 1.659 -1.154 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.026 0.613 0.931 1.00 0.00 C ATOM 166 CE1 PHE A 13 -8.985 2.843 -0.690 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.489 1.794 1.400 1.00 0.00 C ATOM 168 CZ PHE A 13 -8.468 2.912 0.588 1.00 0.00 C ATOM 0 H PHE A 13 -10.841 -2.841 -1.956 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.108 -0.731 -2.738 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.126 -0.548 -1.267 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.272 -1.434 -0.020 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.924 1.611 -2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.040 -0.258 1.569 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.970 3.715 -1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.086 1.845 2.401 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.048 3.838 0.953 1.00 0.00 H new ATOM 178 N ARG A 14 -7.878 -3.074 -0.826 1.00 0.00 N ATOM 179 CA ARG A 14 -6.637 -3.614 -0.285 1.00 0.00 C ATOM 180 C ARG A 14 -5.641 -3.877 -1.411 1.00 0.00 C ATOM 181 O ARG A 14 -4.433 -3.765 -1.227 1.00 0.00 O ATOM 182 CB ARG A 14 -6.912 -4.902 0.498 1.00 0.00 C ATOM 183 CG ARG A 14 -5.660 -5.560 1.056 1.00 0.00 C ATOM 184 CD ARG A 14 -5.990 -6.787 1.895 1.00 0.00 C ATOM 185 NE ARG A 14 -6.717 -7.805 1.134 1.00 0.00 N ATOM 186 CZ ARG A 14 -7.321 -8.854 1.694 1.00 0.00 C ATOM 187 NH1 ARG A 14 -7.282 -9.017 3.009 1.00 0.00 N ATOM 188 NH2 ARG A 14 -7.961 -9.742 0.942 1.00 0.00 N ATOM 0 H ARG A 14 -8.676 -3.706 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.206 -2.881 0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.591 -4.678 1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.424 -5.610 -0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.004 -5.848 0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.112 -4.841 1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.067 -7.218 2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.587 -6.485 2.756 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.764 -7.706 0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.790 -8.340 3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.744 -9.819 3.437 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.993 -9.624 -0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.421 -10.542 1.377 1.00 0.00 H new ATOM 202 N GLN A 15 -6.166 -4.212 -2.580 1.00 0.00 N ATOM 203 CA GLN A 15 -5.340 -4.442 -3.754 1.00 0.00 C ATOM 204 C GLN A 15 -4.844 -3.109 -4.313 1.00 0.00 C ATOM 205 O GLN A 15 -3.771 -3.027 -4.913 1.00 0.00 O ATOM 206 CB GLN A 15 -6.139 -5.213 -4.810 1.00 0.00 C ATOM 207 CG GLN A 15 -5.337 -5.598 -6.040 1.00 0.00 C ATOM 208 CD GLN A 15 -4.115 -6.434 -5.712 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.093 -7.177 -4.730 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.091 -6.324 -6.540 1.00 0.00 N ATOM 0 H GLN A 15 -7.166 -4.331 -2.740 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.473 -5.040 -3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.542 -6.118 -4.355 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.990 -4.606 -5.120 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.977 -6.153 -6.725 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.023 -4.693 -6.560 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.149 -5.697 -7.342 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.243 -6.866 -6.377 1.00 0.00 H new ATOM 219 N ILE A 16 -5.634 -2.063 -4.097 1.00 0.00 N ATOM 220 CA ILE A 16 -5.261 -0.717 -4.514 1.00 0.00 C ATOM 221 C ILE A 16 -4.143 -0.181 -3.622 1.00 0.00 C ATOM 222 O ILE A 16 -3.152 0.367 -4.108 1.00 0.00 O ATOM 223 CB ILE A 16 -6.473 0.249 -4.465 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.577 -0.207 -5.434 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.043 1.676 -4.784 1.00 0.00 C ATOM 226 CD1 ILE A 16 -7.155 -0.226 -6.889 1.00 0.00 C ATOM 0 H ILE A 16 -6.541 -2.122 -3.633 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.912 -0.775 -5.545 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.875 0.229 -3.452 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.905 -1.207 -5.149 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.437 0.454 -5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.910 2.335 -4.743 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.303 2.005 -4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.608 1.710 -5.783 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.990 -0.559 -7.506 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.855 0.777 -7.194 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.316 -0.910 -7.015 1.00 0.00 H new ATOM 238 N GLY A 17 -4.303 -0.363 -2.316 1.00 0.00 N ATOM 239 CA GLY A 17 -3.301 0.099 -1.376 1.00 0.00 C ATOM 240 C GLY A 17 -2.099 -0.821 -1.325 1.00 0.00 C ATOM 241 O GLY A 17 -1.010 -0.450 -1.768 1.00 0.00 O ATOM 0 H GLY A 17 -5.109 -0.822 -1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.978 1.102 -1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.743 0.172 -0.382 1.00 0.00 H new ATOM 301 N PHE A 22 -2.135 3.255 5.385 1.00 0.00 N ATOM 302 CA PHE A 22 -2.627 4.595 5.636 1.00 0.00 C ATOM 303 C PHE A 22 -3.267 5.142 4.370 1.00 0.00 C ATOM 304 O PHE A 22 -3.333 4.445 3.354 1.00 0.00 O ATOM 305 CB PHE A 22 -1.469 5.493 6.084 1.00 0.00 C ATOM 306 CG PHE A 22 -0.288 5.464 5.155 1.00 0.00 C ATOM 307 CD1 PHE A 22 0.721 4.530 5.324 1.00 0.00 C ATOM 308 CD2 PHE A 22 -0.191 6.366 4.109 1.00 0.00 C ATOM 309 CE1 PHE A 22 1.803 4.499 4.470 1.00 0.00 C ATOM 310 CE2 PHE A 22 0.890 6.339 3.253 1.00 0.00 C ATOM 311 CZ PHE A 22 1.888 5.403 3.432 1.00 0.00 C ATOM 0 HA PHE A 22 -3.375 4.571 6.428 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.828 6.519 6.169 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.146 5.185 7.078 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.659 3.818 6.134 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.971 7.099 3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.584 3.767 4.614 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.955 7.050 2.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.734 5.378 2.761 1.00 0.00 H new ATOM 321 N ARG A 23 -3.735 6.376 4.423 1.00 0.00 N ATOM 322 CA ARG A 23 -4.308 7.013 3.253 1.00 0.00 C ATOM 323 C ARG A 23 -3.188 7.525 2.358 1.00 0.00 C ATOM 324 O ARG A 23 -2.420 8.408 2.748 1.00 0.00 O ATOM 325 CB ARG A 23 -5.228 8.165 3.667 1.00 0.00 C ATOM 326 CG ARG A 23 -6.168 8.632 2.564 1.00 0.00 C ATOM 327 CD ARG A 23 -7.149 7.535 2.176 1.00 0.00 C ATOM 328 NE ARG A 23 -8.137 7.991 1.200 1.00 0.00 N ATOM 329 CZ ARG A 23 -9.315 7.400 1.008 1.00 0.00 C ATOM 330 NH1 ARG A 23 -9.640 6.313 1.701 1.00 0.00 N ATOM 331 NH2 ARG A 23 -10.166 7.893 0.117 1.00 0.00 N ATOM 0 H ARG A 23 -3.729 6.955 5.262 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.903 6.284 2.704 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.820 7.853 4.527 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.616 9.007 3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.717 9.512 2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.588 8.931 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.599 6.689 1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.662 7.178 3.069 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.911 8.809 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.986 5.928 2.383 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.543 5.864 1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.918 8.724 -0.420 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.068 7.441 -0.031 1.00 0.00 H new ATOM 345 N VAL A 24 -3.100 6.957 1.164 1.00 0.00 N ATOM 346 CA VAL A 24 -2.018 7.266 0.232 1.00 0.00 C ATOM 347 C VAL A 24 -2.021 8.746 -0.140 1.00 0.00 C ATOM 348 O VAL A 24 -0.967 9.341 -0.360 1.00 0.00 O ATOM 349 CB VAL A 24 -2.117 6.408 -1.052 1.00 0.00 C ATOM 350 CG1 VAL A 24 -0.965 6.706 -2.001 1.00 0.00 C ATOM 351 CG2 VAL A 24 -2.150 4.926 -0.704 1.00 0.00 C ATOM 0 H VAL A 24 -3.770 6.273 0.813 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.082 7.029 0.738 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.047 6.668 -1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.061 6.089 -2.894 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.989 7.759 -2.283 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.019 6.484 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.220 4.339 -1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.239 4.657 -0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.015 4.719 -0.074 1.00 0.00 H new ATOM 361 N ARG A 25 -3.210 9.335 -0.179 1.00 0.00 N ATOM 362 CA ARG A 25 -3.366 10.749 -0.498 1.00 0.00 C ATOM 363 C ARG A 25 -2.557 11.621 0.462 1.00 0.00 C ATOM 364 O ARG A 25 -1.916 12.585 0.046 1.00 0.00 O ATOM 365 CB ARG A 25 -4.843 11.140 -0.434 1.00 0.00 C ATOM 366 CG ARG A 25 -5.121 12.566 -0.872 1.00 0.00 C ATOM 367 CD ARG A 25 -6.578 12.937 -0.658 1.00 0.00 C ATOM 368 NE ARG A 25 -6.880 14.287 -1.132 1.00 0.00 N ATOM 369 CZ ARG A 25 -7.645 15.153 -0.473 1.00 0.00 C ATOM 370 NH1 ARG A 25 -8.157 14.833 0.710 1.00 0.00 N ATOM 371 NH2 ARG A 25 -7.896 16.346 -0.997 1.00 0.00 N ATOM 0 H ARG A 25 -4.088 8.850 0.008 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.991 10.912 -1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.417 10.459 -1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.200 11.008 0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.484 13.251 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.866 12.681 -1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.214 12.221 -1.178 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.818 12.864 0.403 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.480 14.583 -2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.964 13.918 1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.743 15.502 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.503 16.598 -1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.482 17.011 -0.493 1.00 0.00 H new ATOM 385 N CYS A 26 -2.570 11.253 1.738 1.00 0.00 N ATOM 386 CA CYS A 26 -1.872 12.010 2.775 1.00 0.00 C ATOM 387 C CYS A 26 -0.364 11.997 2.540 1.00 0.00 C ATOM 388 O CYS A 26 0.344 12.938 2.901 1.00 0.00 O ATOM 389 CB CYS A 26 -2.190 11.427 4.158 1.00 0.00 C ATOM 390 SG CYS A 26 -1.444 12.322 5.540 1.00 0.00 S ATOM 0 H CYS A 26 -3.060 10.428 2.083 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.217 13.043 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.272 11.413 4.292 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.852 10.391 4.188 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.422 13.004 5.115 1.00 0.00 H new ATOM 396 N CYS A 27 0.121 10.931 1.922 1.00 0.00 N ATOM 397 CA CYS A 27 1.547 10.767 1.689 1.00 0.00 C ATOM 398 C CYS A 27 1.948 11.311 0.321 1.00 0.00 C ATOM 399 O CYS A 27 3.103 11.672 0.100 1.00 0.00 O ATOM 400 CB CYS A 27 1.922 9.287 1.801 1.00 0.00 C ATOM 401 SG CYS A 27 3.682 8.937 1.596 1.00 0.00 S ATOM 0 H CYS A 27 -0.454 10.165 1.572 1.00 0.00 H new ATOM 0 HA CYS A 27 2.087 11.335 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.603 8.918 2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.364 8.727 1.050 1.00 0.00 H new ATOM 0 HG CYS A 27 4.239 9.895 0.916 1.00 0.00 H new ATOM 407 N ARG A 28 0.991 11.376 -0.592 1.00 0.00 N ATOM 408 CA ARG A 28 1.271 11.803 -1.954 1.00 0.00 C ATOM 409 C ARG A 28 1.010 13.293 -2.138 1.00 0.00 C ATOM 410 O ARG A 28 1.886 14.037 -2.581 1.00 0.00 O ATOM 411 CB ARG A 28 0.424 10.997 -2.946 1.00 0.00 C ATOM 412 CG ARG A 28 0.662 11.364 -4.402 1.00 0.00 C ATOM 413 CD ARG A 28 2.108 11.132 -4.810 1.00 0.00 C ATOM 414 NE ARG A 28 2.347 11.492 -6.206 1.00 0.00 N ATOM 415 CZ ARG A 28 3.322 10.975 -6.953 1.00 0.00 C ATOM 416 NH1 ARG A 28 4.161 10.085 -6.433 1.00 0.00 N ATOM 417 NH2 ARG A 28 3.460 11.351 -8.216 1.00 0.00 N ATOM 0 H ARG A 28 0.015 11.139 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 28 2.328 11.620 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.635 9.936 -2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.630 11.145 -2.712 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.005 10.772 -5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.402 12.411 -4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.765 11.718 -4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.364 10.084 -4.657 1.00 0.00 H new ATOM 0 HE ARG A 28 1.730 12.181 -6.635 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.059 9.796 -5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.906 9.691 -7.007 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.820 12.036 -8.617 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.206 10.955 -8.787 1.00 0.00 H new ATOM 431 N ILE A 29 -0.192 13.727 -1.787 1.00 0.00 N ATOM 432 CA ILE A 29 -0.602 15.104 -2.020 1.00 0.00 C ATOM 433 C ILE A 29 -0.041 16.020 -0.941 1.00 0.00 C ATOM 434 O ILE A 29 -0.711 16.341 0.045 1.00 0.00 O ATOM 435 CB ILE A 29 -2.143 15.242 -2.079 1.00 0.00 C ATOM 436 CG1 ILE A 29 -2.723 14.296 -3.140 1.00 0.00 C ATOM 437 CG2 ILE A 29 -2.547 16.685 -2.377 1.00 0.00 C ATOM 438 CD1 ILE A 29 -2.208 14.553 -4.543 1.00 0.00 C ATOM 0 H ILE A 29 -0.900 13.145 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.200 15.402 -2.988 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.548 14.967 -1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.491 13.268 -2.861 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.809 14.389 -3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.634 16.758 -2.414 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.166 17.339 -1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.130 16.989 -3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.665 13.844 -5.234 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.464 15.569 -4.844 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.125 14.431 -4.561 1.00 0.00 H new