USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 THR OG1 : rot 180:sc= 0.00927 USER MOD Single : A 12 ASN : amide:sc= -1.82! C(o=-1.8!,f=-3.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -0.423 K(o=1.1,f=-9.2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 0.137 (180deg=-0.262) USER MOD Single : A 32 SER OG : rot -50:sc= 0.57 USER MOD Single : A 33 ASN : amide:sc= 0.0956 X(o=0.096,f=0) USER MOD Single : A 34 SER OG : rot -2:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.579 1.827 -1.258 1.00 0.00 N ATOM 86 CA CYS A 7 -9.442 1.535 -0.415 1.00 0.00 C ATOM 87 C CYS A 7 -8.557 0.498 -1.094 1.00 0.00 C ATOM 88 O CYS A 7 -9.016 -0.586 -1.461 1.00 0.00 O ATOM 89 CB CYS A 7 -9.878 1.060 0.974 1.00 0.00 C ATOM 90 SG CYS A 7 -10.799 -0.512 0.992 1.00 0.00 S ATOM 0 HA CYS A 7 -8.872 2.453 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.992 0.953 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.498 1.833 1.428 1.00 0.00 H new ATOM 95 N VAL A 8 -7.296 0.854 -1.286 1.00 0.00 N ATOM 96 CA VAL A 8 -6.352 -0.001 -1.990 1.00 0.00 C ATOM 97 C VAL A 8 -6.084 -1.276 -1.197 1.00 0.00 C ATOM 98 O VAL A 8 -5.888 -1.238 0.020 1.00 0.00 O ATOM 99 CB VAL A 8 -5.025 0.739 -2.271 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.007 -0.182 -2.933 1.00 0.00 C ATOM 101 CG2 VAL A 8 -5.276 1.961 -3.144 1.00 0.00 C ATOM 0 H VAL A 8 -6.900 1.736 -0.961 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.801 -0.269 -2.946 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.613 1.064 -1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.084 0.368 -3.118 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.800 -1.027 -2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.407 -0.547 -3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.332 2.473 -3.334 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.716 1.648 -4.091 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.960 2.639 -2.633 1.00 0.00 H new ATOM 111 N THR A 9 -6.115 -2.400 -1.891 1.00 0.00 N ATOM 112 CA THR A 9 -5.916 -3.695 -1.271 1.00 0.00 C ATOM 113 C THR A 9 -4.457 -4.138 -1.339 1.00 0.00 C ATOM 114 O THR A 9 -3.627 -3.504 -1.996 1.00 0.00 O ATOM 115 CB THR A 9 -6.802 -4.751 -1.943 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.620 -4.706 -3.365 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.263 -4.513 -1.607 1.00 0.00 C ATOM 0 H THR A 9 -6.278 -2.439 -2.897 1.00 0.00 H new ATOM 0 HA THR A 9 -6.194 -3.597 -0.222 1.00 0.00 H new ATOM 0 HB THR A 9 -6.513 -5.734 -1.571 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.187 -5.384 -3.789 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.876 -5.272 -2.093 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.402 -4.570 -0.527 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.561 -3.526 -1.959 1.00 0.00 H new ATOM 125 N ARG A 10 -4.154 -5.223 -0.639 1.00 0.00 N ATOM 126 CA ARG A 10 -2.810 -5.764 -0.589 1.00 0.00 C ATOM 127 C ARG A 10 -2.362 -6.231 -1.970 1.00 0.00 C ATOM 128 O ARG A 10 -3.087 -6.953 -2.655 1.00 0.00 O ATOM 129 CB ARG A 10 -2.762 -6.931 0.400 1.00 0.00 C ATOM 130 CG ARG A 10 -1.402 -7.601 0.491 1.00 0.00 C ATOM 131 CD ARG A 10 -1.433 -8.793 1.435 1.00 0.00 C ATOM 132 NE ARG A 10 -2.263 -9.877 0.915 1.00 0.00 N ATOM 133 CZ ARG A 10 -2.752 -10.868 1.660 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.513 -10.906 2.967 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.486 -11.818 1.096 1.00 0.00 N ATOM 0 H ARG A 10 -4.835 -5.750 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.130 -4.979 -0.257 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.046 -6.569 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.504 -7.674 0.107 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.089 -7.928 -0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.662 -6.880 0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.418 -9.157 1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.814 -8.477 2.406 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.482 -9.875 -0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.953 -10.174 3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.890 -11.667 3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.675 -11.789 0.094 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.861 -12.577 1.664 1.00 0.00 H new ATOM 149 N GLY A 11 -1.175 -5.805 -2.372 1.00 0.00 N ATOM 150 CA GLY A 11 -0.637 -6.205 -3.659 1.00 0.00 C ATOM 151 C GLY A 11 -0.853 -5.153 -4.726 1.00 0.00 C ATOM 152 O GLY A 11 -0.176 -5.156 -5.756 1.00 0.00 O ATOM 0 H GLY A 11 -0.571 -5.187 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.430 -6.403 -3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.106 -7.138 -3.972 1.00 0.00 H new ATOM 156 N ASN A 12 -1.788 -4.246 -4.482 1.00 0.00 N ATOM 157 CA ASN A 12 -2.104 -3.202 -5.440 1.00 0.00 C ATOM 158 C ASN A 12 -1.191 -1.997 -5.232 1.00 0.00 C ATOM 159 O ASN A 12 -0.672 -1.772 -4.133 1.00 0.00 O ATOM 160 CB ASN A 12 -3.575 -2.803 -5.309 1.00 0.00 C ATOM 161 CG ASN A 12 -4.029 -1.826 -6.383 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.489 -1.803 -7.488 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.041 -1.032 -6.077 1.00 0.00 N ATOM 0 H ASN A 12 -2.341 -4.214 -3.626 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.937 -3.581 -6.448 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.194 -3.699 -5.357 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.738 -2.356 -4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.399 -0.372 -6.768 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.464 -1.079 -5.150 1.00 0.00 H new ATOM 170 N PHE A 13 -0.990 -1.250 -6.305 1.00 0.00 N ATOM 171 CA PHE A 13 -0.084 -0.112 -6.319 1.00 0.00 C ATOM 172 C PHE A 13 -0.637 1.051 -5.494 1.00 0.00 C ATOM 173 O PHE A 13 -1.821 1.375 -5.572 1.00 0.00 O ATOM 174 CB PHE A 13 0.146 0.327 -7.769 1.00 0.00 C ATOM 175 CG PHE A 13 1.169 1.413 -7.938 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.796 2.747 -7.896 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.500 1.099 -8.150 1.00 0.00 C ATOM 178 CE1 PHE A 13 1.734 3.747 -8.058 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.443 2.096 -8.314 1.00 0.00 C ATOM 180 CZ PHE A 13 3.059 3.422 -8.267 1.00 0.00 C ATOM 0 H PHE A 13 -1.454 -1.417 -7.198 1.00 0.00 H new ATOM 0 HA PHE A 13 0.862 -0.412 -5.869 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.456 -0.540 -8.353 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.801 0.670 -8.186 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.240 3.007 -7.735 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.805 0.064 -8.188 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.431 4.783 -8.021 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.479 1.839 -8.479 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.794 4.203 -8.394 1.00 0.00 H new ATOM 190 N CYS A 14 0.234 1.670 -4.710 1.00 0.00 N ATOM 191 CA CYS A 14 -0.132 2.841 -3.928 1.00 0.00 C ATOM 192 C CYS A 14 0.861 3.971 -4.177 1.00 0.00 C ATOM 193 O CYS A 14 2.071 3.741 -4.254 1.00 0.00 O ATOM 194 CB CYS A 14 -0.184 2.514 -2.427 1.00 0.00 C ATOM 195 SG CYS A 14 -0.619 3.951 -1.380 1.00 0.00 S ATOM 0 H CYS A 14 1.205 1.378 -4.599 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.126 3.157 -4.243 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.913 1.720 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.786 2.127 -2.114 1.00 0.00 H new ATOM 200 N ALA A 15 0.341 5.184 -4.330 1.00 0.00 N ATOM 201 CA ALA A 15 1.176 6.369 -4.475 1.00 0.00 C ATOM 202 C ALA A 15 1.838 6.695 -3.140 1.00 0.00 C ATOM 203 O ALA A 15 1.316 6.305 -2.094 1.00 0.00 O ATOM 204 CB ALA A 15 0.338 7.546 -4.960 1.00 0.00 C ATOM 0 H ALA A 15 -0.661 5.372 -4.357 1.00 0.00 H new ATOM 0 HA ALA A 15 1.952 6.174 -5.215 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.973 8.426 -5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.107 7.303 -5.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.452 7.752 -4.238 1.00 0.00 H new ATOM 210 N THR A 16 2.969 7.407 -3.181 1.00 0.00 N ATOM 211 CA THR A 16 3.742 7.724 -1.975 1.00 0.00 C ATOM 212 C THR A 16 2.848 8.103 -0.794 1.00 0.00 C ATOM 213 O THR A 16 2.005 9.003 -0.875 1.00 0.00 O ATOM 214 CB THR A 16 4.778 8.842 -2.221 1.00 0.00 C ATOM 215 OG1 THR A 16 5.345 9.268 -0.975 1.00 0.00 O ATOM 216 CG2 THR A 16 4.162 10.034 -2.939 1.00 0.00 C ATOM 0 H THR A 16 3.372 7.777 -4.042 1.00 0.00 H new ATOM 0 HA THR A 16 4.276 6.808 -1.722 1.00 0.00 H new ATOM 0 HB THR A 16 5.560 8.433 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.002 9.976 -1.140 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.923 10.799 -3.093 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.768 9.714 -3.904 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.353 10.444 -2.335 1.00 0.00 H new ATOM 224 N PRO A 17 3.041 7.393 0.324 1.00 0.00 N ATOM 225 CA PRO A 17 2.165 7.476 1.493 1.00 0.00 C ATOM 226 C PRO A 17 2.218 8.831 2.182 1.00 0.00 C ATOM 227 O PRO A 17 1.226 9.279 2.747 1.00 0.00 O ATOM 228 CB PRO A 17 2.705 6.386 2.430 1.00 0.00 C ATOM 229 CG PRO A 17 4.118 6.173 2.004 1.00 0.00 C ATOM 230 CD PRO A 17 4.156 6.453 0.524 1.00 0.00 C ATOM 0 HA PRO A 17 1.120 7.344 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.651 6.700 3.472 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.124 5.468 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.792 6.838 2.544 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.439 5.153 2.216 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.108 6.890 0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.023 5.543 -0.060 1.00 0.00 H new ATOM 238 N GLU A 18 3.360 9.493 2.094 1.00 0.00 N ATOM 239 CA GLU A 18 3.594 10.729 2.836 1.00 0.00 C ATOM 240 C GLU A 18 2.653 11.851 2.384 1.00 0.00 C ATOM 241 O GLU A 18 2.401 12.796 3.128 1.00 0.00 O ATOM 242 CB GLU A 18 5.052 11.167 2.666 1.00 0.00 C ATOM 243 CG GLU A 18 5.504 12.202 3.682 1.00 0.00 C ATOM 244 CD GLU A 18 5.549 11.650 5.091 1.00 0.00 C ATOM 245 OE1 GLU A 18 4.515 11.694 5.791 1.00 0.00 O ATOM 246 OE2 GLU A 18 6.622 11.165 5.510 1.00 0.00 O ATOM 0 H GLU A 18 4.145 9.196 1.514 1.00 0.00 H new ATOM 0 HA GLU A 18 3.390 10.531 3.888 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.696 10.291 2.743 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.185 11.574 1.663 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.493 12.569 3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.828 13.056 3.651 1.00 0.00 H new ATOM 253 N VAL A 19 2.115 11.732 1.175 1.00 0.00 N ATOM 254 CA VAL A 19 1.313 12.808 0.596 1.00 0.00 C ATOM 255 C VAL A 19 -0.175 12.685 0.946 1.00 0.00 C ATOM 256 O VAL A 19 -0.879 13.693 1.039 1.00 0.00 O ATOM 257 CB VAL A 19 1.478 12.862 -0.945 1.00 0.00 C ATOM 258 CG1 VAL A 19 0.667 14.003 -1.546 1.00 0.00 C ATOM 259 CG2 VAL A 19 2.947 13.008 -1.322 1.00 0.00 C ATOM 0 H VAL A 19 2.217 10.910 0.580 1.00 0.00 H new ATOM 0 HA VAL A 19 1.686 13.734 1.034 1.00 0.00 H new ATOM 0 HB VAL A 19 1.101 11.924 -1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.803 14.016 -2.627 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.389 13.861 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.006 14.950 -1.127 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.042 13.044 -2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.343 13.928 -0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.508 12.157 -0.937 1.00 0.00 H new ATOM 269 N HIS A 20 -0.662 11.467 1.154 1.00 0.00 N ATOM 270 CA HIS A 20 -2.093 11.276 1.414 1.00 0.00 C ATOM 271 C HIS A 20 -2.347 10.485 2.699 1.00 0.00 C ATOM 272 O HIS A 20 -3.334 10.719 3.392 1.00 0.00 O ATOM 273 CB HIS A 20 -2.766 10.573 0.217 1.00 0.00 C ATOM 274 CG HIS A 20 -2.123 9.270 -0.172 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.625 8.039 0.189 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.993 9.016 -0.877 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.830 7.087 -0.268 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.836 7.654 -0.917 1.00 0.00 N ATOM 0 H HIS A 20 -0.106 10.612 1.149 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.531 12.265 1.547 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.813 10.391 0.458 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.749 11.245 -0.641 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.478 7.886 0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.338 9.750 -1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.972 6.025 -0.132 1.00 0.00 H new ATOM 287 N GLY A 21 -1.423 9.585 3.012 1.00 0.00 N ATOM 288 CA GLY A 21 -1.502 8.706 4.182 1.00 0.00 C ATOM 289 C GLY A 21 -2.699 7.755 4.204 1.00 0.00 C ATOM 290 O GLY A 21 -2.568 6.604 4.617 1.00 0.00 O ATOM 0 H GLY A 21 -0.582 9.440 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.588 8.115 4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.533 9.324 5.079 1.00 0.00 H new ATOM 294 N ASP A 22 -3.843 8.212 3.733 1.00 0.00 N ATOM 295 CA ASP A 22 -5.033 7.377 3.638 1.00 0.00 C ATOM 296 C ASP A 22 -5.229 6.902 2.210 1.00 0.00 C ATOM 297 O ASP A 22 -5.061 7.689 1.280 1.00 0.00 O ATOM 298 CB ASP A 22 -6.274 8.139 4.109 1.00 0.00 C ATOM 299 CG ASP A 22 -7.517 7.271 4.117 1.00 0.00 C ATOM 300 OD1 ASP A 22 -7.707 6.505 5.085 1.00 0.00 O ATOM 301 OD2 ASP A 22 -8.313 7.350 3.157 1.00 0.00 O ATOM 0 H ASP A 22 -3.978 9.169 3.405 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.892 6.512 4.286 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.099 8.528 5.112 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.438 8.998 3.458 1.00 0.00 H new ATOM 306 N TRP A 23 -5.566 5.625 2.048 1.00 0.00 N ATOM 307 CA TRP A 23 -5.864 5.040 0.738 1.00 0.00 C ATOM 308 C TRP A 23 -6.144 3.552 0.872 1.00 0.00 C ATOM 309 O TRP A 23 -7.198 3.070 0.477 1.00 0.00 O ATOM 310 CB TRP A 23 -4.710 5.253 -0.249 1.00 0.00 C ATOM 311 CG TRP A 23 -5.081 6.098 -1.434 1.00 0.00 C ATOM 312 CD1 TRP A 23 -6.061 7.046 -1.490 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.469 6.077 -2.728 1.00 0.00 C ATOM 314 NE1 TRP A 23 -6.098 7.612 -2.739 1.00 0.00 N ATOM 315 CE2 TRP A 23 -5.131 7.034 -3.519 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.426 5.340 -3.295 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.784 7.272 -4.847 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.082 5.577 -4.612 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.759 6.536 -5.375 1.00 0.00 C ATOM 0 H TRP A 23 -5.641 4.964 2.821 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.749 5.545 0.350 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.877 5.722 0.275 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.360 4.283 -0.601 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.712 7.312 -0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.741 8.345 -3.039 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.898 4.598 -2.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.305 8.011 -5.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.277 5.013 -5.060 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.466 6.698 -6.402 1.00 0.00 H new ATOM 330 N CYS A 24 -5.191 2.829 1.432 1.00 0.00 N ATOM 331 CA CYS A 24 -5.285 1.382 1.538 1.00 0.00 C ATOM 332 C CYS A 24 -6.174 0.947 2.695 1.00 0.00 C ATOM 333 O CYS A 24 -6.265 1.623 3.720 1.00 0.00 O ATOM 334 CB CYS A 24 -3.892 0.781 1.667 1.00 0.00 C ATOM 335 SG CYS A 24 -2.897 0.971 0.155 1.00 0.00 S ATOM 0 H CYS A 24 -4.336 3.223 1.824 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.752 1.010 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.373 1.255 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.980 -0.278 1.908 1.00 0.00 H new ATOM 340 N CYS A 25 -6.828 -0.193 2.510 1.00 0.00 N ATOM 341 CA CYS A 25 -7.754 -0.731 3.500 1.00 0.00 C ATOM 342 C CYS A 25 -7.006 -1.410 4.639 1.00 0.00 C ATOM 343 O CYS A 25 -5.852 -1.817 4.485 1.00 0.00 O ATOM 344 CB CYS A 25 -8.715 -1.735 2.850 1.00 0.00 C ATOM 345 SG CYS A 25 -10.467 -1.221 2.864 1.00 0.00 S ATOM 0 H CYS A 25 -6.733 -0.769 1.674 1.00 0.00 H new ATOM 0 HA CYS A 25 -8.325 0.105 3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.406 -1.899 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.625 -2.691 3.366 1.00 0.00 H new ATOM 350 N GLY A 26 -7.676 -1.522 5.776 1.00 0.00 N ATOM 351 CA GLY A 26 -7.116 -2.203 6.923 1.00 0.00 C ATOM 352 C GLY A 26 -5.852 -1.553 7.450 1.00 0.00 C ATOM 353 O GLY A 26 -5.730 -0.325 7.474 1.00 0.00 O ATOM 0 H GLY A 26 -8.613 -1.146 5.925 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.860 -2.231 7.719 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.899 -3.236 6.653 1.00 0.00 H new ATOM 357 N SER A 27 -4.903 -2.381 7.856 1.00 0.00 N ATOM 358 CA SER A 27 -3.661 -1.904 8.443 1.00 0.00 C ATOM 359 C SER A 27 -2.550 -1.876 7.400 1.00 0.00 C ATOM 360 O SER A 27 -1.364 -1.824 7.736 1.00 0.00 O ATOM 361 CB SER A 27 -3.266 -2.808 9.611 1.00 0.00 C ATOM 362 OG SER A 27 -4.363 -3.008 10.489 1.00 0.00 O ATOM 0 H SER A 27 -4.971 -3.397 7.789 1.00 0.00 H new ATOM 0 HA SER A 27 -3.811 -0.888 8.808 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.919 -3.769 9.231 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.435 -2.362 10.157 1.00 0.00 H new ATOM 0 HG SER A 27 -4.089 -3.590 11.228 1.00 0.00 H new ATOM 368 N LEU A 28 -2.949 -1.906 6.131 1.00 0.00 N ATOM 369 CA LEU A 28 -2.007 -1.907 5.020 1.00 0.00 C ATOM 370 C LEU A 28 -1.168 -0.639 4.999 1.00 0.00 C ATOM 371 O LEU A 28 -1.631 0.442 5.376 1.00 0.00 O ATOM 372 CB LEU A 28 -2.748 -2.040 3.692 1.00 0.00 C ATOM 373 CG LEU A 28 -2.889 -3.461 3.132 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.328 -4.456 4.194 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.881 -3.457 1.986 1.00 0.00 C ATOM 0 H LEU A 28 -3.928 -1.930 5.847 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.344 -2.761 5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.746 -1.620 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.233 -1.429 2.950 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.908 -3.777 2.777 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.414 -5.448 3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.591 -4.480 4.997 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.294 -4.154 4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.981 -4.467 1.588 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.850 -3.111 2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.526 -2.791 1.200 1.00 0.00 H new ATOM 387 N LYS A 29 0.066 -0.787 4.554 1.00 0.00 N ATOM 388 CA LYS A 29 0.995 0.326 4.467 1.00 0.00 C ATOM 389 C LYS A 29 1.549 0.434 3.053 1.00 0.00 C ATOM 390 O LYS A 29 1.973 -0.569 2.475 1.00 0.00 O ATOM 391 CB LYS A 29 2.137 0.123 5.463 1.00 0.00 C ATOM 392 CG LYS A 29 1.656 -0.136 6.878 1.00 0.00 C ATOM 393 CD LYS A 29 2.809 -0.444 7.814 1.00 0.00 C ATOM 394 CE LYS A 29 2.306 -0.848 9.188 1.00 0.00 C ATOM 395 NZ LYS A 29 1.442 -2.057 9.131 1.00 0.00 N ATOM 0 H LYS A 29 0.452 -1.679 4.244 1.00 0.00 H new ATOM 0 HA LYS A 29 0.469 1.250 4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.751 -0.716 5.136 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.775 1.006 5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.113 0.736 7.243 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.955 -0.971 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.416 -1.246 7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.453 0.431 7.902 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.156 -1.040 9.843 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.746 -0.022 9.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.383 -2.487 10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.489 -1.788 8.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.849 -2.743 8.464 1.00 0.00 H new ATOM 409 N CYS A 30 1.525 1.636 2.487 1.00 0.00 N ATOM 410 CA CYS A 30 2.085 1.854 1.161 1.00 0.00 C ATOM 411 C CYS A 30 3.606 1.837 1.228 1.00 0.00 C ATOM 412 O CYS A 30 4.245 2.851 1.518 1.00 0.00 O ATOM 413 CB CYS A 30 1.601 3.181 0.568 1.00 0.00 C ATOM 414 SG CYS A 30 -0.211 3.370 0.526 1.00 0.00 S ATOM 0 H CYS A 30 1.127 2.468 2.923 1.00 0.00 H new ATOM 0 HA CYS A 30 1.744 1.048 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.026 4.001 1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.987 3.274 -0.447 1.00 0.00 H new ATOM 419 N VAL A 31 4.178 0.673 0.975 1.00 0.00 N ATOM 420 CA VAL A 31 5.616 0.499 1.007 1.00 0.00 C ATOM 421 C VAL A 31 6.099 -0.044 -0.332 1.00 0.00 C ATOM 422 O VAL A 31 5.521 -0.988 -0.874 1.00 0.00 O ATOM 423 CB VAL A 31 6.052 -0.435 2.165 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.445 -1.824 2.022 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.569 -0.516 2.251 1.00 0.00 C ATOM 0 H VAL A 31 3.659 -0.174 0.743 1.00 0.00 H new ATOM 0 HA VAL A 31 6.073 1.472 1.186 1.00 0.00 H new ATOM 0 HB VAL A 31 5.677 -0.005 3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.772 -2.451 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.358 -1.749 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.770 -2.268 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.852 -1.177 3.070 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.966 -0.908 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.977 0.479 2.430 1.00 0.00 H new ATOM 435 N SER A 32 7.131 0.584 -0.882 1.00 0.00 N ATOM 436 CA SER A 32 7.646 0.220 -2.195 1.00 0.00 C ATOM 437 C SER A 32 6.545 0.382 -3.242 1.00 0.00 C ATOM 438 O SER A 32 6.472 -0.365 -4.221 1.00 0.00 O ATOM 439 CB SER A 32 8.175 -1.216 -2.155 1.00 0.00 C ATOM 440 OG SER A 32 8.770 -1.602 -3.382 1.00 0.00 O ATOM 0 H SER A 32 7.630 1.353 -0.435 1.00 0.00 H new ATOM 0 HA SER A 32 8.470 0.879 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.907 -1.309 -1.353 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.356 -1.896 -1.920 1.00 0.00 H new ATOM 0 HG SER A 32 8.162 -1.392 -4.121 1.00 0.00 H new ATOM 446 N ASN A 33 5.684 1.369 -2.996 1.00 0.00 N ATOM 447 CA ASN A 33 4.548 1.675 -3.859 1.00 0.00 C ATOM 448 C ASN A 33 3.546 0.525 -3.905 1.00 0.00 C ATOM 449 O ASN A 33 2.745 0.421 -4.831 1.00 0.00 O ATOM 450 CB ASN A 33 5.011 2.040 -5.270 1.00 0.00 C ATOM 451 CG ASN A 33 5.671 3.405 -5.328 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.895 3.521 -5.261 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.863 4.451 -5.416 1.00 0.00 N ATOM 0 H ASN A 33 5.758 1.983 -2.185 1.00 0.00 H new ATOM 0 HA ASN A 33 4.042 2.539 -3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.712 1.285 -5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.156 2.024 -5.945 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.250 5.395 -5.430 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.854 4.313 -5.470 1.00 0.00 H new ATOM 460 N SER A 34 3.583 -0.327 -2.891 1.00 0.00 N ATOM 461 CA SER A 34 2.658 -1.444 -2.796 1.00 0.00 C ATOM 462 C SER A 34 2.145 -1.576 -1.368 1.00 0.00 C ATOM 463 O SER A 34 2.892 -1.367 -0.415 1.00 0.00 O ATOM 464 CB SER A 34 3.349 -2.735 -3.236 1.00 0.00 C ATOM 465 OG SER A 34 4.527 -2.971 -2.476 1.00 0.00 O ATOM 0 H SER A 34 4.247 -0.264 -2.120 1.00 0.00 H new ATOM 0 HA SER A 34 1.810 -1.261 -3.456 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.664 -3.575 -3.121 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.602 -2.673 -4.294 1.00 0.00 H new ATOM 0 HG SER A 34 4.662 -2.234 -1.844 1.00 0.00 H new ATOM 471 N CYS A 35 0.876 -1.903 -1.214 1.00 0.00 N ATOM 472 CA CYS A 35 0.312 -2.070 0.112 1.00 0.00 C ATOM 473 C CYS A 35 0.302 -3.520 0.543 1.00 0.00 C ATOM 474 O CYS A 35 0.042 -4.422 -0.255 1.00 0.00 O ATOM 475 CB CYS A 35 -1.086 -1.479 0.194 1.00 0.00 C ATOM 476 SG CYS A 35 -1.070 0.275 0.671 1.00 0.00 S ATOM 0 H CYS A 35 0.222 -2.057 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 35 0.956 -1.525 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.580 -1.586 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.675 -2.044 0.917 1.00 0.00 H new ATOM 481 N ARG A 36 0.607 -3.724 1.814 1.00 0.00 N ATOM 482 CA ARG A 36 0.642 -5.038 2.420 1.00 0.00 C ATOM 483 C ARG A 36 0.772 -4.879 3.926 1.00 0.00 C ATOM 484 O ARG A 36 0.549 -3.749 4.412 1.00 0.00 O ATOM 485 CB ARG A 36 1.815 -5.858 1.876 1.00 0.00 C ATOM 486 CG ARG A 36 3.174 -5.226 2.135 1.00 0.00 C ATOM 487 CD ARG A 36 4.308 -6.106 1.626 1.00 0.00 C ATOM 488 NE ARG A 36 4.318 -7.425 2.264 1.00 0.00 N ATOM 489 CZ ARG A 36 5.394 -8.205 2.344 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.554 -7.794 1.845 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.315 -9.393 2.931 1.00 0.00 N ATOM 492 OXT ARG A 36 1.104 -5.869 4.613 1.00 0.00 O ATOM 0 H ARG A 36 0.840 -2.969 2.459 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.279 -5.569 2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.794 -6.850 2.327 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.686 -5.993 0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.222 -4.252 1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.298 -5.054 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.214 -6.228 0.547 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.261 -5.609 1.809 1.00 0.00 H new ATOM 0 HE ARG A 36 3.448 -7.766 2.672 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.622 -6.879 1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.377 -8.393 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.428 -9.711 3.322 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.141 -9.988 2.991 1.00 0.00 H new