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 -42:sc= -0.887 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00574 USER MOD Single : A 15 GLN : amide:sc= 0.265 X(o=0.26,f=-0.14) USER MOD Single : A 26 CYS SG : rot -17:sc= 2.16 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -14.971 -5.871 6.469 1.00 0.00 N ATOM 96 CA PRO A 8 -14.893 -4.418 6.644 1.00 0.00 C ATOM 97 C PRO A 8 -14.085 -3.752 5.539 1.00 0.00 C ATOM 98 O PRO A 8 -14.392 -2.638 5.112 1.00 0.00 O ATOM 99 CB PRO A 8 -14.186 -4.244 7.995 1.00 0.00 C ATOM 100 CG PRO A 8 -14.258 -5.577 8.657 1.00 0.00 C ATOM 101 CD PRO A 8 -14.277 -6.588 7.549 1.00 0.00 C ATOM 0 HA PRO A 8 -15.879 -3.955 6.607 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.151 -3.929 7.859 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.675 -3.479 8.598 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.402 -5.733 9.313 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.152 -5.658 9.275 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.270 -6.886 7.256 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.807 -7.496 7.838 1.00 0.00 H new ATOM 109 N CYS A 9 -13.068 -4.455 5.067 1.00 0.00 N ATOM 110 CA CYS A 9 -12.181 -3.932 4.045 1.00 0.00 C ATOM 111 C CYS A 9 -12.411 -4.659 2.727 1.00 0.00 C ATOM 112 O CYS A 9 -12.233 -5.873 2.643 1.00 0.00 O ATOM 113 CB CYS A 9 -10.725 -4.089 4.488 1.00 0.00 C ATOM 114 SG CYS A 9 -9.510 -3.438 3.317 1.00 0.00 S ATOM 0 H CYS A 9 -12.837 -5.398 5.380 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.394 -2.873 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.594 -3.586 5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.521 -5.147 4.653 1.00 0.00 H new ATOM 0 HG CYS A 9 -9.854 -3.767 2.107 1.00 0.00 H new ATOM 120 N PRO A 10 -12.840 -3.927 1.690 1.00 0.00 N ATOM 121 CA PRO A 10 -13.030 -4.490 0.350 1.00 0.00 C ATOM 122 C PRO A 10 -11.747 -5.114 -0.191 1.00 0.00 C ATOM 123 O PRO A 10 -10.644 -4.597 0.011 1.00 0.00 O ATOM 124 CB PRO A 10 -13.430 -3.276 -0.494 1.00 0.00 C ATOM 125 CG PRO A 10 -13.985 -2.303 0.484 1.00 0.00 C ATOM 126 CD PRO A 10 -13.189 -2.498 1.742 1.00 0.00 C ATOM 0 HA PRO A 10 -13.770 -5.291 0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.572 -2.861 -1.022 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.169 -3.545 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.893 -1.281 0.116 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.045 -2.484 0.659 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.301 -1.865 1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.772 -2.256 2.631 1.00 0.00 H new ATOM 134 N THR A 11 -11.916 -6.227 -0.894 1.00 0.00 N ATOM 135 CA THR A 11 -10.811 -7.002 -1.431 1.00 0.00 C ATOM 136 C THR A 11 -9.968 -6.169 -2.394 1.00 0.00 C ATOM 137 O THR A 11 -8.741 -6.261 -2.404 1.00 0.00 O ATOM 138 CB THR A 11 -11.354 -8.242 -2.161 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.327 -8.896 -1.334 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.240 -9.216 -2.500 1.00 0.00 C ATOM 0 H THR A 11 -12.833 -6.618 -1.108 1.00 0.00 H new ATOM 0 HA THR A 11 -10.176 -7.310 -0.600 1.00 0.00 H new ATOM 0 HB THR A 11 -11.814 -7.914 -3.093 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.675 -9.685 -1.800 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.657 -10.081 -3.015 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.512 -8.725 -3.146 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.750 -9.542 -1.583 1.00 0.00 H new ATOM 148 N ALA A 12 -10.636 -5.345 -3.189 1.00 0.00 N ATOM 149 CA ALA A 12 -9.951 -4.476 -4.133 1.00 0.00 C ATOM 150 C ALA A 12 -9.288 -3.307 -3.413 1.00 0.00 C ATOM 151 O ALA A 12 -8.272 -2.786 -3.862 1.00 0.00 O ATOM 152 CB ALA A 12 -10.923 -3.965 -5.186 1.00 0.00 C ATOM 0 H ALA A 12 -11.652 -5.261 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.173 -5.058 -4.627 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.395 -3.316 -5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.350 -4.809 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.722 -3.403 -4.702 1.00 0.00 H new ATOM 158 N PHE A 13 -9.854 -2.926 -2.275 1.00 0.00 N ATOM 159 CA PHE A 13 -9.371 -1.773 -1.524 1.00 0.00 C ATOM 160 C PHE A 13 -7.972 -2.026 -0.974 1.00 0.00 C ATOM 161 O PHE A 13 -7.104 -1.153 -1.038 1.00 0.00 O ATOM 162 CB PHE A 13 -10.343 -1.440 -0.389 1.00 0.00 C ATOM 163 CG PHE A 13 -9.995 -0.197 0.374 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.587 -0.272 1.695 1.00 0.00 C ATOM 165 CD2 PHE A 13 -10.081 1.045 -0.227 1.00 0.00 C ATOM 166 CE1 PHE A 13 -9.271 0.871 2.401 1.00 0.00 C ATOM 167 CE2 PHE A 13 -9.765 2.192 0.474 1.00 0.00 C ATOM 168 CZ PHE A 13 -9.360 2.105 1.790 1.00 0.00 C ATOM 0 H PHE A 13 -10.651 -3.400 -1.850 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.315 -0.921 -2.201 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.345 -1.329 -0.804 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.376 -2.281 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.515 -1.235 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.399 1.119 -1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.954 0.800 3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.835 3.156 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.113 3.001 2.341 1.00 0.00 H new ATOM 178 N ARG A 14 -7.747 -3.225 -0.451 1.00 0.00 N ATOM 179 CA ARG A 14 -6.441 -3.573 0.095 1.00 0.00 C ATOM 180 C ARG A 14 -5.436 -3.821 -1.026 1.00 0.00 C ATOM 181 O ARG A 14 -4.226 -3.768 -0.811 1.00 0.00 O ATOM 182 CB ARG A 14 -6.533 -4.803 1.008 1.00 0.00 C ATOM 183 CG ARG A 14 -6.909 -6.089 0.286 1.00 0.00 C ATOM 184 CD ARG A 14 -6.877 -7.290 1.222 1.00 0.00 C ATOM 185 NE ARG A 14 -7.166 -8.541 0.522 1.00 0.00 N ATOM 186 CZ ARG A 14 -7.100 -9.747 1.089 1.00 0.00 C ATOM 187 NH1 ARG A 14 -6.744 -9.870 2.363 1.00 0.00 N ATOM 188 NH2 ARG A 14 -7.387 -10.827 0.376 1.00 0.00 N ATOM 0 H ARG A 14 -8.445 -3.967 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.095 -2.730 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.573 -4.946 1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.269 -4.609 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.906 -5.988 -0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.221 -6.255 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.896 -7.357 1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.604 -7.146 2.021 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.435 -8.488 -0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.520 -9.040 2.912 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.695 -10.794 2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.657 -10.735 -0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.337 -11.750 0.807 1.00 0.00 H new ATOM 202 N GLN A 15 -5.945 -4.079 -2.227 1.00 0.00 N ATOM 203 CA GLN A 15 -5.093 -4.322 -3.380 1.00 0.00 C ATOM 204 C GLN A 15 -4.668 -3.003 -4.014 1.00 0.00 C ATOM 205 O GLN A 15 -3.528 -2.855 -4.458 1.00 0.00 O ATOM 206 CB GLN A 15 -5.811 -5.202 -4.408 1.00 0.00 C ATOM 207 CG GLN A 15 -4.941 -5.585 -5.595 1.00 0.00 C ATOM 208 CD GLN A 15 -3.679 -6.321 -5.186 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.664 -7.547 -5.088 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.612 -5.577 -4.945 1.00 0.00 N ATOM 0 H GLN A 15 -6.945 -4.125 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.201 -4.849 -3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.160 -6.110 -3.916 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.694 -4.676 -4.770 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.518 -6.212 -6.275 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.669 -4.685 -6.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.666 -4.563 -5.038 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.735 -6.018 -4.667 1.00 0.00 H new ATOM 219 N ILE A 16 -5.590 -2.045 -4.055 1.00 0.00 N ATOM 220 CA ILE A 16 -5.281 -0.714 -4.558 1.00 0.00 C ATOM 221 C ILE A 16 -4.374 0.007 -3.567 1.00 0.00 C ATOM 222 O ILE A 16 -3.515 0.806 -3.957 1.00 0.00 O ATOM 223 CB ILE A 16 -6.563 0.116 -4.812 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.424 -0.542 -5.900 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.214 1.547 -5.208 1.00 0.00 C ATOM 226 CD1 ILE A 16 -6.710 -0.720 -7.225 1.00 0.00 C ATOM 0 H ILE A 16 -6.554 -2.167 -3.746 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.769 -0.823 -5.514 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.135 0.146 -3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.758 -1.517 -5.545 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.317 0.063 -6.058 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.131 2.110 -5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.645 2.018 -4.407 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.617 1.537 -6.120 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.384 -1.191 -7.941 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.400 0.253 -7.605 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.832 -1.351 -7.084 1.00 0.00 H new ATOM 238 N GLY A 17 -4.565 -0.295 -2.285 1.00 0.00 N ATOM 239 CA GLY A 17 -3.665 0.188 -1.259 1.00 0.00 C ATOM 240 C GLY A 17 -2.303 -0.456 -1.387 1.00 0.00 C ATOM 241 O GLY A 17 -2.007 -1.451 -0.725 1.00 0.00 O ATOM 0 H GLY A 17 -5.334 -0.870 -1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.568 1.271 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.081 -0.026 -0.275 1.00 0.00 H new ATOM 301 N PHE A 22 5.944 0.951 -3.174 1.00 0.00 N ATOM 302 CA PHE A 22 7.245 0.485 -3.630 1.00 0.00 C ATOM 303 C PHE A 22 7.864 1.496 -4.585 1.00 0.00 C ATOM 304 O PHE A 22 7.182 2.401 -5.067 1.00 0.00 O ATOM 305 CB PHE A 22 7.116 -0.889 -4.302 1.00 0.00 C ATOM 306 CG PHE A 22 6.061 -0.956 -5.371 1.00 0.00 C ATOM 307 CD1 PHE A 22 4.746 -1.255 -5.047 1.00 0.00 C ATOM 308 CD2 PHE A 22 6.382 -0.721 -6.698 1.00 0.00 C ATOM 309 CE1 PHE A 22 3.774 -1.316 -6.024 1.00 0.00 C ATOM 310 CE2 PHE A 22 5.414 -0.782 -7.680 1.00 0.00 C ATOM 311 CZ PHE A 22 4.108 -1.079 -7.343 1.00 0.00 C ATOM 0 HA PHE A 22 7.902 0.382 -2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.077 -1.159 -4.739 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.892 -1.634 -3.539 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.480 -1.442 -4.017 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.401 -0.487 -6.967 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.753 -1.549 -5.758 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.678 -0.598 -8.711 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.349 -1.126 -8.110 1.00 0.00 H new ATOM 321 N ARG A 23 9.153 1.357 -4.841 1.00 0.00 N ATOM 322 CA ARG A 23 9.852 2.273 -5.724 1.00 0.00 C ATOM 323 C ARG A 23 10.022 1.659 -7.108 1.00 0.00 C ATOM 324 O ARG A 23 10.920 0.850 -7.338 1.00 0.00 O ATOM 325 CB ARG A 23 11.210 2.653 -5.122 1.00 0.00 C ATOM 326 CG ARG A 23 12.033 3.599 -5.982 1.00 0.00 C ATOM 327 CD ARG A 23 13.276 4.078 -5.248 1.00 0.00 C ATOM 328 NE ARG A 23 14.114 2.971 -4.793 1.00 0.00 N ATOM 329 CZ ARG A 23 14.982 3.063 -3.787 1.00 0.00 C ATOM 330 NH1 ARG A 23 15.106 4.202 -3.113 1.00 0.00 N ATOM 331 NH2 ARG A 23 15.719 2.015 -3.450 1.00 0.00 N ATOM 0 H ARG A 23 9.737 0.618 -4.449 1.00 0.00 H new ATOM 0 HA ARG A 23 9.257 3.180 -5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.046 3.115 -4.149 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.785 1.743 -4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.325 3.095 -6.903 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.424 4.457 -6.267 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.857 4.724 -5.906 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.979 4.682 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 23 14.029 2.075 -5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.535 5.009 -3.366 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.772 4.269 -2.343 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.622 1.138 -3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.384 2.086 -2.680 1.00 0.00 H new ATOM 345 N VAL A 24 9.151 2.050 -8.029 1.00 0.00 N ATOM 346 CA VAL A 24 9.194 1.535 -9.393 1.00 0.00 C ATOM 347 C VAL A 24 10.426 2.062 -10.134 1.00 0.00 C ATOM 348 O VAL A 24 10.860 1.489 -11.134 1.00 0.00 O ATOM 349 CB VAL A 24 7.908 1.900 -10.174 1.00 0.00 C ATOM 350 CG1 VAL A 24 7.786 3.404 -10.370 1.00 0.00 C ATOM 351 CG2 VAL A 24 7.863 1.179 -11.513 1.00 0.00 C ATOM 0 H VAL A 24 8.404 2.723 -7.857 1.00 0.00 H new ATOM 0 HA VAL A 24 9.259 0.449 -9.331 1.00 0.00 H new ATOM 0 HB VAL A 24 7.057 1.571 -9.578 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.873 3.626 -10.922 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.752 3.896 -9.398 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.646 3.769 -10.931 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.950 1.452 -12.043 1.00 0.00 H new ATOM 0 HG22 VAL A 24 8.729 1.466 -12.110 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.878 0.102 -11.347 1.00 0.00 H new ATOM 361 N ARG A 25 11.002 3.138 -9.614 1.00 0.00 N ATOM 362 CA ARG A 25 12.171 3.753 -10.225 1.00 0.00 C ATOM 363 C ARG A 25 13.344 2.775 -10.271 1.00 0.00 C ATOM 364 O ARG A 25 13.979 2.610 -11.310 1.00 0.00 O ATOM 365 CB ARG A 25 12.555 5.024 -9.464 1.00 0.00 C ATOM 366 CG ARG A 25 13.687 5.808 -10.108 1.00 0.00 C ATOM 367 CD ARG A 25 13.851 7.172 -9.452 1.00 0.00 C ATOM 368 NE ARG A 25 12.630 7.973 -9.559 1.00 0.00 N ATOM 369 CZ ARG A 25 12.197 8.807 -8.614 1.00 0.00 C ATOM 370 NH1 ARG A 25 12.893 8.979 -7.496 1.00 0.00 N ATOM 371 NH2 ARG A 25 11.067 9.477 -8.792 1.00 0.00 N ATOM 0 H ARG A 25 10.676 3.604 -8.767 1.00 0.00 H new ATOM 0 HA ARG A 25 11.922 4.022 -11.252 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.679 5.668 -9.386 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.844 4.754 -8.448 1.00 0.00 H new ATOM 0 HG2 ARG A 25 14.617 5.246 -10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 25 13.487 5.934 -11.172 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.110 7.042 -8.401 1.00 0.00 H new ATOM 0 HD3 ARG A 25 14.678 7.705 -9.921 1.00 0.00 H new ATOM 0 HE ARG A 25 12.076 7.887 -10.411 1.00 0.00 H new ATOM 0 HH11 ARG A 25 13.766 8.471 -7.356 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.554 9.619 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.531 9.354 -9.651 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.734 10.116 -8.070 1.00 0.00 H new ATOM 385 N CYS A 26 13.608 2.100 -9.158 1.00 0.00 N ATOM 386 CA CYS A 26 14.704 1.138 -9.108 1.00 0.00 C ATOM 387 C CYS A 26 14.271 -0.197 -9.708 1.00 0.00 C ATOM 388 O CYS A 26 15.101 -1.044 -10.034 1.00 0.00 O ATOM 389 CB CYS A 26 15.195 0.943 -7.671 1.00 0.00 C ATOM 390 SG CYS A 26 13.908 0.435 -6.510 1.00 0.00 S ATOM 0 H CYS A 26 13.086 2.199 -8.288 1.00 0.00 H new ATOM 0 HA CYS A 26 15.530 1.534 -9.699 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.987 0.194 -7.668 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.637 1.876 -7.320 1.00 0.00 H new ATOM 0 HG CYS A 26 12.739 0.665 -7.030 1.00 0.00 H new ATOM 396 N CYS A 27 12.964 -0.368 -9.867 1.00 0.00 N ATOM 397 CA CYS A 27 12.415 -1.577 -10.467 1.00 0.00 C ATOM 398 C CYS A 27 12.627 -1.545 -11.979 1.00 0.00 C ATOM 399 O CYS A 27 12.706 -2.586 -12.635 1.00 0.00 O ATOM 400 CB CYS A 27 10.923 -1.704 -10.131 1.00 0.00 C ATOM 401 SG CYS A 27 10.197 -3.309 -10.538 1.00 0.00 S ATOM 0 H CYS A 27 12.263 0.318 -9.588 1.00 0.00 H new ATOM 0 HA CYS A 27 12.932 -2.446 -10.060 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.786 -1.517 -9.066 1.00 0.00 H new ATOM 0 HB3 CYS A 27 10.376 -0.926 -10.664 1.00 0.00 H new ATOM 0 HG CYS A 27 8.938 -3.311 -10.213 1.00 0.00 H new ATOM 407 N ARG A 28 12.725 -0.337 -12.524 1.00 0.00 N ATOM 408 CA ARG A 28 13.003 -0.154 -13.941 1.00 0.00 C ATOM 409 C ARG A 28 14.503 -0.273 -14.200 1.00 0.00 C ATOM 410 O ARG A 28 14.939 -0.568 -15.314 1.00 0.00 O ATOM 411 CB ARG A 28 12.484 1.212 -14.411 1.00 0.00 C ATOM 412 CG ARG A 28 12.705 1.485 -15.891 1.00 0.00 C ATOM 413 CD ARG A 28 12.137 2.836 -16.300 1.00 0.00 C ATOM 414 NE ARG A 28 10.690 2.898 -16.102 1.00 0.00 N ATOM 415 CZ ARG A 28 9.971 4.016 -16.171 1.00 0.00 C ATOM 416 NH1 ARG A 28 10.561 5.180 -16.410 1.00 0.00 N ATOM 417 NH2 ARG A 28 8.658 3.968 -15.989 1.00 0.00 N ATOM 0 H ARG A 28 12.615 0.532 -12.002 1.00 0.00 H new ATOM 0 HA ARG A 28 12.489 -0.932 -14.505 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.417 1.277 -14.196 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.974 1.994 -13.831 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.772 1.456 -16.112 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.236 0.698 -16.481 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.618 3.623 -15.719 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.369 3.026 -17.348 1.00 0.00 H new ATOM 0 HE ARG A 28 10.199 2.028 -15.898 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.572 5.222 -16.542 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.004 6.033 -16.462 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.202 3.076 -15.797 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.104 4.823 -16.041 1.00 0.00 H new ATOM 431 N ILE A 29 15.285 -0.056 -13.154 1.00 0.00 N ATOM 432 CA ILE A 29 16.733 -0.140 -13.248 1.00 0.00 C ATOM 433 C ILE A 29 17.179 -1.594 -13.361 1.00 0.00 C ATOM 434 O ILE A 29 16.859 -2.426 -12.508 1.00 0.00 O ATOM 435 CB ILE A 29 17.421 0.526 -12.031 1.00 0.00 C ATOM 436 CG1 ILE A 29 17.108 2.030 -11.992 1.00 0.00 C ATOM 437 CG2 ILE A 29 18.928 0.292 -12.057 1.00 0.00 C ATOM 438 CD1 ILE A 29 17.585 2.788 -13.214 1.00 0.00 C ATOM 0 H ILE A 29 14.938 0.181 -12.225 1.00 0.00 H new ATOM 0 HA ILE A 29 17.033 0.399 -14.147 1.00 0.00 H new ATOM 0 HB ILE A 29 17.025 0.066 -11.126 1.00 0.00 H new ATOM 0 HG12 ILE A 29 16.031 2.165 -11.891 1.00 0.00 H new ATOM 0 HG13 ILE A 29 17.568 2.464 -11.105 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.385 0.771 -11.191 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.130 -0.779 -12.029 1.00 0.00 H new ATOM 0 HG23 ILE A 29 19.346 0.717 -12.969 1.00 0.00 H new ATOM 0 HD11 ILE A 29 17.327 3.842 -13.112 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.666 2.686 -13.306 1.00 0.00 H new ATOM 0 HD13 ILE A 29 17.105 2.382 -14.104 1.00 0.00 H new