USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 6 SER OG : rot 150:sc= 0.0318 USER MOD Single : A 10 SER OG : rot 180:sc= 0.889 USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= 1.12 (180deg=0.569) USER MOD Single : A 22 THR OG1 : rot 65:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 6.792 3.947 3.042 1.00 0.00 N ATOM 61 CA CYS A 4 5.378 3.888 2.811 1.00 0.00 C ATOM 62 C CYS A 4 4.651 4.923 3.650 1.00 0.00 C ATOM 63 O CYS A 4 3.703 5.555 3.177 1.00 0.00 O ATOM 64 CB CYS A 4 4.879 2.484 3.077 1.00 0.00 C ATOM 65 SG CYS A 4 5.759 1.235 2.081 1.00 0.00 S ATOM 0 HA CYS A 4 5.170 4.128 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.000 2.252 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.812 2.433 2.859 1.00 0.00 H new ATOM 70 N ASP A 5 5.098 5.078 4.905 1.00 0.00 N ATOM 71 CA ASP A 5 4.589 6.093 5.866 1.00 0.00 C ATOM 72 C ASP A 5 3.097 5.957 6.157 1.00 0.00 C ATOM 73 O ASP A 5 2.475 6.855 6.739 1.00 0.00 O ATOM 74 CB ASP A 5 4.910 7.530 5.399 1.00 0.00 C ATOM 75 CG ASP A 5 6.386 7.856 5.418 1.00 0.00 C ATOM 76 OD1 ASP A 5 6.979 8.113 4.349 1.00 0.00 O ATOM 77 OD2 ASP A 5 6.986 7.867 6.502 1.00 0.00 O ATOM 0 H ASP A 5 5.837 4.495 5.297 1.00 0.00 H new ATOM 0 HA ASP A 5 5.116 5.897 6.800 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.529 7.668 4.387 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.382 8.238 6.038 1.00 0.00 H new ATOM 82 N SER A 6 2.545 4.839 5.808 1.00 0.00 N ATOM 83 CA SER A 6 1.152 4.586 5.968 1.00 0.00 C ATOM 84 C SER A 6 1.017 3.125 6.389 1.00 0.00 C ATOM 85 O SER A 6 1.679 2.261 5.809 1.00 0.00 O ATOM 86 CB SER A 6 0.449 4.863 4.629 1.00 0.00 C ATOM 87 OG SER A 6 -0.968 4.903 4.745 1.00 0.00 O ATOM 0 H SER A 6 3.062 4.062 5.396 1.00 0.00 H new ATOM 0 HA SER A 6 0.692 5.225 6.722 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.803 5.813 4.229 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.728 4.091 3.912 1.00 0.00 H new ATOM 0 HG SER A 6 -1.334 5.514 4.072 1.00 0.00 H new ATOM 93 N PRO A 7 0.219 2.837 7.430 1.00 0.00 N ATOM 94 CA PRO A 7 0.097 1.486 7.993 1.00 0.00 C ATOM 95 C PRO A 7 -0.430 0.426 7.017 1.00 0.00 C ATOM 96 O PRO A 7 0.227 -0.602 6.797 1.00 0.00 O ATOM 97 CB PRO A 7 -0.861 1.651 9.185 1.00 0.00 C ATOM 98 CG PRO A 7 -1.542 2.960 8.977 1.00 0.00 C ATOM 99 CD PRO A 7 -0.608 3.811 8.161 1.00 0.00 C ATOM 0 HA PRO A 7 1.083 1.111 8.266 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.583 0.836 9.223 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.317 1.638 10.129 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.492 2.824 8.460 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.764 3.436 9.932 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.155 4.461 7.478 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.001 4.455 8.795 1.00 0.00 H new ATOM 107 N PHE A 8 -1.590 0.662 6.436 1.00 0.00 N ATOM 108 CA PHE A 8 -2.216 -0.335 5.563 1.00 0.00 C ATOM 109 C PHE A 8 -2.823 0.290 4.321 1.00 0.00 C ATOM 110 O PHE A 8 -2.775 1.502 4.131 1.00 0.00 O ATOM 111 CB PHE A 8 -3.308 -1.130 6.307 1.00 0.00 C ATOM 112 CG PHE A 8 -2.821 -1.966 7.452 1.00 0.00 C ATOM 113 CD1 PHE A 8 -2.185 -3.175 7.222 1.00 0.00 C ATOM 114 CD2 PHE A 8 -3.012 -1.552 8.755 1.00 0.00 C ATOM 115 CE1 PHE A 8 -1.746 -3.948 8.276 1.00 0.00 C ATOM 116 CE2 PHE A 8 -2.575 -2.318 9.808 1.00 0.00 C ATOM 117 CZ PHE A 8 -1.942 -3.515 9.571 1.00 0.00 C ATOM 0 H PHE A 8 -2.122 1.526 6.546 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.417 -1.011 5.259 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.054 -0.429 6.681 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.812 -1.780 5.592 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.032 -3.515 6.208 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.511 -0.614 8.949 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.250 -4.889 8.088 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.729 -1.980 10.822 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.598 -4.117 10.399 1.00 0.00 H new ATOM 127 N CYS A 9 -3.399 -0.558 3.509 1.00 0.00 N ATOM 128 CA CYS A 9 -4.053 -0.209 2.278 1.00 0.00 C ATOM 129 C CYS A 9 -5.000 -1.375 1.949 1.00 0.00 C ATOM 130 O CYS A 9 -4.906 -2.441 2.589 1.00 0.00 O ATOM 131 CB CYS A 9 -2.987 -0.039 1.183 1.00 0.00 C ATOM 132 SG CYS A 9 -3.601 0.341 -0.497 1.00 0.00 S ATOM 0 H CYS A 9 -3.425 -1.560 3.699 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.611 0.724 2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.309 0.758 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.399 -0.956 1.133 1.00 0.00 H new ATOM 137 N SER A 10 -5.888 -1.203 1.007 1.00 0.00 N ATOM 138 CA SER A 10 -6.834 -2.242 0.643 1.00 0.00 C ATOM 139 C SER A 10 -7.382 -1.970 -0.740 1.00 0.00 C ATOM 140 O SER A 10 -7.047 -0.971 -1.327 1.00 0.00 O ATOM 141 CB SER A 10 -7.983 -2.269 1.655 1.00 0.00 C ATOM 142 OG SER A 10 -8.620 -1.004 1.732 1.00 0.00 O ATOM 0 H SER A 10 -5.982 -0.343 0.467 1.00 0.00 H new ATOM 0 HA SER A 10 -6.327 -3.207 0.646 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.709 -3.029 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.601 -2.549 2.637 1.00 0.00 H new ATOM 0 HG SER A 10 -9.351 -1.045 2.383 1.00 0.00 H new ATOM 148 N LEU A 11 -8.222 -2.874 -1.253 1.00 0.00 N ATOM 149 CA LEU A 11 -8.938 -2.652 -2.515 1.00 0.00 C ATOM 150 C LEU A 11 -9.784 -1.407 -2.411 1.00 0.00 C ATOM 151 O LEU A 11 -9.902 -0.634 -3.368 1.00 0.00 O ATOM 152 CB LEU A 11 -9.864 -3.825 -2.839 1.00 0.00 C ATOM 153 CG LEU A 11 -9.214 -5.136 -3.238 1.00 0.00 C ATOM 154 CD1 LEU A 11 -10.281 -6.210 -3.367 1.00 0.00 C ATOM 155 CD2 LEU A 11 -8.484 -4.974 -4.563 1.00 0.00 C ATOM 0 H LEU A 11 -8.424 -3.771 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.192 -2.550 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.490 -4.011 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.527 -3.518 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.495 -5.428 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.815 -7.153 -3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.791 -6.333 -2.411 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.003 -5.916 -4.128 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.021 -5.921 -4.841 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.193 -4.677 -5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.714 -4.209 -4.463 1.00 0.00 H new ATOM 167 N PHE A 12 -10.365 -1.228 -1.242 1.00 0.00 N ATOM 168 CA PHE A 12 -11.212 -0.106 -0.949 1.00 0.00 C ATOM 169 C PHE A 12 -10.375 1.146 -0.865 1.00 0.00 C ATOM 170 O PHE A 12 -10.600 2.120 -1.583 1.00 0.00 O ATOM 171 CB PHE A 12 -11.922 -0.313 0.401 1.00 0.00 C ATOM 172 CG PHE A 12 -12.871 -1.476 0.470 1.00 0.00 C ATOM 173 CD1 PHE A 12 -12.433 -2.740 0.852 1.00 0.00 C ATOM 174 CD2 PHE A 12 -14.211 -1.303 0.171 1.00 0.00 C ATOM 175 CE1 PHE A 12 -13.317 -3.798 0.927 1.00 0.00 C ATOM 176 CE2 PHE A 12 -15.096 -2.360 0.243 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.649 -3.609 0.623 1.00 0.00 C ATOM 0 H PHE A 12 -10.255 -1.874 -0.460 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.955 -0.013 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.163 -0.441 1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.473 0.596 0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.392 -2.895 1.092 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -14.569 -0.327 -0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.965 -4.775 1.224 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -16.138 -2.209 0.002 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.340 -4.437 0.682 1.00 0.00 H new ATOM 187 N ARG A 13 -9.394 1.099 -0.019 1.00 0.00 N ATOM 188 CA ARG A 13 -8.577 2.228 0.256 1.00 0.00 C ATOM 189 C ARG A 13 -7.191 2.050 -0.306 1.00 0.00 C ATOM 190 O ARG A 13 -6.298 1.532 0.355 1.00 0.00 O ATOM 191 CB ARG A 13 -8.565 2.494 1.749 1.00 0.00 C ATOM 192 CG ARG A 13 -9.922 2.839 2.308 1.00 0.00 C ATOM 193 CD ARG A 13 -10.451 4.107 1.683 1.00 0.00 C ATOM 194 NE ARG A 13 -11.781 4.431 2.150 1.00 0.00 N ATOM 195 CZ ARG A 13 -12.389 5.584 1.933 1.00 0.00 C ATOM 196 NH1 ARG A 13 -11.768 6.559 1.271 1.00 0.00 N ATOM 197 NH2 ARG A 13 -13.618 5.762 2.366 1.00 0.00 N ATOM 0 H ARG A 13 -9.139 0.262 0.505 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.996 3.104 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.182 1.613 2.264 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.875 3.312 1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.616 2.019 2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.855 2.961 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.776 4.932 1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.465 3.998 0.599 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.284 3.721 2.683 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.818 6.418 0.928 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.243 7.447 1.107 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.096 5.012 2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.093 6.650 2.202 1.00 0.00 H new ATOM 211 N ILE A 14 -7.044 2.472 -1.536 1.00 0.00 N ATOM 212 CA ILE A 14 -5.803 2.352 -2.290 1.00 0.00 C ATOM 213 C ILE A 14 -5.013 3.650 -2.271 1.00 0.00 C ATOM 214 O ILE A 14 -3.859 3.701 -2.689 1.00 0.00 O ATOM 215 CB ILE A 14 -6.076 1.938 -3.765 1.00 0.00 C ATOM 216 CG1 ILE A 14 -7.217 2.783 -4.365 1.00 0.00 C ATOM 217 CG2 ILE A 14 -6.365 0.457 -3.874 1.00 0.00 C ATOM 218 CD1 ILE A 14 -7.627 2.392 -5.768 1.00 0.00 C ATOM 0 H ILE A 14 -7.795 2.920 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 14 -5.214 1.574 -1.805 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.174 2.134 -4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.087 2.708 -3.713 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.912 3.829 -4.369 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.552 0.198 -4.916 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.508 -0.109 -3.508 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -7.243 0.213 -3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.435 3.041 -6.105 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.774 2.496 -6.439 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.968 1.357 -5.772 1.00 0.00 H new ATOM 230 N GLY A 15 -5.634 4.698 -1.772 1.00 0.00 N ATOM 231 CA GLY A 15 -4.996 5.999 -1.718 1.00 0.00 C ATOM 232 C GLY A 15 -4.126 6.180 -0.493 1.00 0.00 C ATOM 233 O GLY A 15 -3.619 7.278 -0.222 1.00 0.00 O ATOM 0 H GLY A 15 -6.582 4.675 -1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.388 6.137 -2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.762 6.774 -1.731 1.00 0.00 H new ATOM 237 N LEU A 16 -3.947 5.115 0.251 1.00 0.00 N ATOM 238 CA LEU A 16 -3.139 5.162 1.448 1.00 0.00 C ATOM 239 C LEU A 16 -1.675 5.081 1.130 1.00 0.00 C ATOM 240 O LEU A 16 -0.859 5.668 1.834 1.00 0.00 O ATOM 241 CB LEU A 16 -3.544 4.108 2.477 1.00 0.00 C ATOM 242 CG LEU A 16 -4.789 4.409 3.337 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.579 5.659 4.169 1.00 0.00 C ATOM 244 CD2 LEU A 16 -6.014 4.575 2.486 1.00 0.00 C ATOM 0 H LEU A 16 -4.352 4.201 0.048 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.328 6.133 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.715 3.169 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.700 3.948 3.148 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.938 3.557 4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.470 5.852 4.767 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.723 5.518 4.828 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.394 6.508 3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.873 4.786 3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.865 5.402 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.194 3.658 1.925 1.00 0.00 H new ATOM 256 N CYS A 17 -1.336 4.366 0.089 1.00 0.00 N ATOM 257 CA CYS A 17 0.028 4.300 -0.342 1.00 0.00 C ATOM 258 C CYS A 17 0.107 4.497 -1.816 1.00 0.00 C ATOM 259 O CYS A 17 -0.371 3.671 -2.601 1.00 0.00 O ATOM 260 CB CYS A 17 0.719 3.003 0.064 1.00 0.00 C ATOM 261 SG CYS A 17 0.724 2.713 1.867 1.00 0.00 S ATOM 0 H CYS A 17 -1.990 3.822 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 17 0.562 5.105 0.164 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.223 2.167 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.748 3.021 -0.296 1.00 0.00 H new ATOM 266 N GLY A 18 0.624 5.618 -2.175 1.00 0.00 N ATOM 267 CA GLY A 18 0.869 5.934 -3.530 1.00 0.00 C ATOM 268 C GLY A 18 2.097 6.760 -3.594 1.00 0.00 C ATOM 269 O GLY A 18 2.530 7.265 -2.548 1.00 0.00 O ATOM 0 H GLY A 18 0.892 6.353 -1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.991 5.024 -4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.023 6.476 -3.954 1.00 0.00 H new ATOM 273 N ASP A 19 2.726 6.818 -4.763 1.00 0.00 N ATOM 274 CA ASP A 19 3.909 7.642 -5.065 1.00 0.00 C ATOM 275 C ASP A 19 5.190 7.053 -4.503 1.00 0.00 C ATOM 276 O ASP A 19 6.254 7.104 -5.127 1.00 0.00 O ATOM 277 CB ASP A 19 3.680 9.076 -4.605 1.00 0.00 C ATOM 278 CG ASP A 19 4.870 10.002 -4.795 1.00 0.00 C ATOM 279 OD1 ASP A 19 5.142 10.418 -5.938 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.522 10.371 -3.786 1.00 0.00 O ATOM 0 H ASP A 19 2.418 6.271 -5.567 1.00 0.00 H new ATOM 0 HA ASP A 19 4.044 7.650 -6.147 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.828 9.486 -5.148 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.410 9.066 -3.549 1.00 0.00 H new ATOM 285 N LYS A 20 5.052 6.452 -3.371 1.00 0.00 N ATOM 286 CA LYS A 20 6.147 5.910 -2.613 1.00 0.00 C ATOM 287 C LYS A 20 6.089 4.391 -2.536 1.00 0.00 C ATOM 288 O LYS A 20 7.064 3.713 -2.852 1.00 0.00 O ATOM 289 CB LYS A 20 6.132 6.538 -1.244 1.00 0.00 C ATOM 290 CG LYS A 20 6.197 8.037 -1.344 1.00 0.00 C ATOM 291 CD LYS A 20 6.144 8.712 -0.008 1.00 0.00 C ATOM 292 CE LYS A 20 6.223 10.226 -0.169 1.00 0.00 C ATOM 293 NZ LYS A 20 5.208 10.752 -1.113 1.00 0.00 N ATOM 0 H LYS A 20 4.145 6.315 -2.925 1.00 0.00 H new ATOM 0 HA LYS A 20 7.086 6.147 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.227 6.243 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.977 6.171 -0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.117 8.323 -1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.369 8.392 -1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.221 8.443 0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.968 8.363 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.089 10.699 0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.218 10.499 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.932 11.713 -0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.608 10.779 -2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.372 10.134 -1.104 1.00 0.00 H new ATOM 307 N CYS A 21 4.954 3.847 -2.160 1.00 0.00 N ATOM 308 CA CYS A 21 4.820 2.419 -2.100 1.00 0.00 C ATOM 309 C CYS A 21 3.562 2.036 -2.765 1.00 0.00 C ATOM 310 O CYS A 21 2.581 2.771 -2.687 1.00 0.00 O ATOM 311 CB CYS A 21 4.749 1.914 -0.673 1.00 0.00 C ATOM 312 SG CYS A 21 6.207 2.219 0.353 1.00 0.00 S ATOM 0 H CYS A 21 4.120 4.371 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 21 5.694 1.984 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.887 2.373 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.566 0.840 -0.698 1.00 0.00 H new ATOM 317 N THR A 22 3.575 0.929 -3.406 1.00 0.00 N ATOM 318 CA THR A 22 2.400 0.414 -3.992 1.00 0.00 C ATOM 319 C THR A 22 1.861 -0.656 -3.040 1.00 0.00 C ATOM 320 O THR A 22 2.641 -1.381 -2.405 1.00 0.00 O ATOM 321 CB THR A 22 2.697 -0.166 -5.398 1.00 0.00 C ATOM 322 OG1 THR A 22 3.339 0.852 -6.196 1.00 0.00 O ATOM 323 CG2 THR A 22 1.424 -0.624 -6.103 1.00 0.00 C ATOM 0 H THR A 22 4.406 0.352 -3.539 1.00 0.00 H new ATOM 0 HA THR A 22 1.656 1.198 -4.136 1.00 0.00 H new ATOM 0 HB THR A 22 3.345 -1.034 -5.278 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.213 1.068 -5.809 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.676 -1.024 -7.085 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.938 -1.398 -5.510 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.747 0.223 -6.219 1.00 0.00 H new ATOM 331 N CYS A 23 0.580 -0.702 -2.867 1.00 0.00 N ATOM 332 CA CYS A 23 -0.013 -1.659 -1.980 1.00 0.00 C ATOM 333 C CYS A 23 -0.726 -2.759 -2.732 1.00 0.00 C ATOM 334 O CYS A 23 -1.542 -2.495 -3.621 1.00 0.00 O ATOM 335 CB CYS A 23 -0.910 -0.962 -0.961 1.00 0.00 C ATOM 336 SG CYS A 23 -1.926 0.397 -1.637 1.00 0.00 S ATOM 0 H CYS A 23 -0.084 -0.083 -3.332 1.00 0.00 H new ATOM 0 HA CYS A 23 0.786 -2.150 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.572 -1.703 -0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.286 -0.566 -0.159 1.00 0.00 H new ATOM 341 N VAL A 24 -0.388 -3.988 -2.397 1.00 0.00 N ATOM 342 CA VAL A 24 -0.948 -5.153 -3.053 1.00 0.00 C ATOM 343 C VAL A 24 -1.961 -5.816 -2.121 1.00 0.00 C ATOM 344 O VAL A 24 -1.576 -6.389 -1.107 1.00 0.00 O ATOM 345 CB VAL A 24 0.164 -6.183 -3.415 1.00 0.00 C ATOM 346 CG1 VAL A 24 -0.412 -7.380 -4.163 1.00 0.00 C ATOM 347 CG2 VAL A 24 1.271 -5.522 -4.225 1.00 0.00 C ATOM 0 H VAL A 24 0.284 -4.208 -1.661 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.433 -4.830 -3.974 1.00 0.00 H new ATOM 0 HB VAL A 24 0.594 -6.549 -2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.389 -8.080 -4.401 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.154 -7.877 -3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.883 -7.040 -5.085 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.036 -6.260 -4.466 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.855 -5.117 -5.147 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.716 -4.715 -3.642 1.00 0.00 H new ATOM 357 N PRO A 25 -3.259 -5.685 -2.403 1.00 0.00 N ATOM 358 CA PRO A 25 -4.314 -6.308 -1.598 1.00 0.00 C ATOM 359 C PRO A 25 -4.309 -7.830 -1.728 1.00 0.00 C ATOM 360 O PRO A 25 -4.321 -8.372 -2.845 1.00 0.00 O ATOM 361 CB PRO A 25 -5.606 -5.727 -2.194 1.00 0.00 C ATOM 362 CG PRO A 25 -5.166 -4.552 -2.992 1.00 0.00 C ATOM 363 CD PRO A 25 -3.819 -4.909 -3.511 1.00 0.00 C ATOM 0 HA PRO A 25 -4.191 -6.107 -0.534 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.117 -6.460 -2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.305 -5.433 -1.411 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.860 -4.349 -3.808 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -5.125 -3.653 -2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.878 -5.493 -4.429 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.221 -4.026 -3.733 1.00 0.00 H new ATOM 371 N LEU A 26 -4.292 -8.516 -0.602 1.00 0.00 N ATOM 372 CA LEU A 26 -4.280 -9.953 -0.599 1.00 0.00 C ATOM 373 C LEU A 26 -5.333 -10.542 0.371 1.00 0.00 C ATOM 374 O LEU A 26 -5.090 -10.671 1.576 1.00 0.00 O ATOM 375 CB LEU A 26 -2.858 -10.550 -0.314 1.00 0.00 C ATOM 376 CG LEU A 26 -2.193 -10.311 1.066 1.00 0.00 C ATOM 377 CD1 LEU A 26 -0.965 -11.186 1.204 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.795 -8.861 1.263 1.00 0.00 C ATOM 0 H LEU A 26 -4.286 -8.091 0.325 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.554 -10.253 -1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.920 -11.628 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.182 -10.160 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.928 -10.567 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.502 -11.013 2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.254 -12.234 1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.254 -10.942 0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.333 -8.740 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.085 -8.570 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.681 -8.229 1.199 1.00 0.00 H new ATOM 390 N PRO A 27 -6.570 -10.786 -0.097 1.00 0.00 N ATOM 391 CA PRO A 27 -7.058 -10.364 -1.410 1.00 0.00 C ATOM 392 C PRO A 27 -7.761 -9.004 -1.315 1.00 0.00 C ATOM 393 O PRO A 27 -7.988 -8.337 -2.316 1.00 0.00 O ATOM 394 CB PRO A 27 -8.093 -11.459 -1.766 1.00 0.00 C ATOM 395 CG PRO A 27 -8.166 -12.367 -0.568 1.00 0.00 C ATOM 396 CD PRO A 27 -7.570 -11.609 0.576 1.00 0.00 C ATOM 0 HA PRO A 27 -6.260 -10.254 -2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -9.067 -11.020 -1.982 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.787 -12.010 -2.655 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -9.198 -12.645 -0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -7.618 -13.292 -0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.313 -11.005 1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.122 -12.272 1.316 1.00 0.00 H new ATOM 404 N ILE A 28 -8.063 -8.587 -0.087 1.00 0.00 N ATOM 405 CA ILE A 28 -8.808 -7.364 0.159 1.00 0.00 C ATOM 406 C ILE A 28 -7.887 -6.286 0.704 1.00 0.00 C ATOM 407 O ILE A 28 -7.774 -5.211 0.135 1.00 0.00 O ATOM 408 CB ILE A 28 -9.957 -7.599 1.178 1.00 0.00 C ATOM 409 CG1 ILE A 28 -10.858 -8.762 0.734 1.00 0.00 C ATOM 410 CG2 ILE A 28 -10.782 -6.329 1.378 1.00 0.00 C ATOM 411 CD1 ILE A 28 -11.517 -8.577 -0.619 1.00 0.00 C ATOM 0 H ILE A 28 -7.797 -9.089 0.760 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.235 -7.045 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.503 -7.864 2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.263 -9.675 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -11.635 -8.907 1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.579 -6.522 2.096 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.139 -5.533 1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.217 -6.024 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -12.132 -9.448 -0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -12.143 -7.685 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.750 -8.465 -1.385 1.00 0.00 H new ATOM 423 N PHE A 29 -7.244 -6.578 1.801 1.00 0.00 N ATOM 424 CA PHE A 29 -6.322 -5.660 2.426 1.00 0.00 C ATOM 425 C PHE A 29 -4.932 -5.995 2.005 1.00 0.00 C ATOM 426 O PHE A 29 -4.619 -7.165 1.787 1.00 0.00 O ATOM 427 CB PHE A 29 -6.434 -5.701 3.953 1.00 0.00 C ATOM 428 CG PHE A 29 -7.711 -5.124 4.474 1.00 0.00 C ATOM 429 CD1 PHE A 29 -8.836 -5.910 4.639 1.00 0.00 C ATOM 430 CD2 PHE A 29 -7.786 -3.780 4.789 1.00 0.00 C ATOM 431 CE1 PHE A 29 -10.009 -5.366 5.107 1.00 0.00 C ATOM 432 CE2 PHE A 29 -8.956 -3.231 5.256 1.00 0.00 C ATOM 433 CZ PHE A 29 -10.069 -4.023 5.416 1.00 0.00 C ATOM 0 H PHE A 29 -7.344 -7.466 2.293 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.573 -4.649 2.105 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.349 -6.735 4.288 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.595 -5.156 4.385 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.793 -6.962 4.398 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.915 -3.154 4.667 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.882 -5.989 5.232 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -9.001 -2.179 5.497 1.00 0.00 H new ATOM 0 HZ PHE A 29 -10.989 -3.594 5.783 1.00 0.00 H new ATOM 443 N GLY A 30 -4.107 -5.010 1.885 1.00 0.00 N ATOM 444 CA GLY A 30 -2.781 -5.242 1.447 1.00 0.00 C ATOM 445 C GLY A 30 -1.796 -4.391 2.153 1.00 0.00 C ATOM 446 O GLY A 30 -2.157 -3.387 2.776 1.00 0.00 O ATOM 0 H GLY A 30 -4.332 -4.036 2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.528 -6.291 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.717 -5.054 0.375 1.00 0.00 H new ATOM 450 N LEU A 31 -0.569 -4.787 2.070 1.00 0.00 N ATOM 451 CA LEU A 31 0.505 -4.066 2.660 1.00 0.00 C ATOM 452 C LEU A 31 1.106 -3.169 1.613 1.00 0.00 C ATOM 453 O LEU A 31 0.957 -3.409 0.396 1.00 0.00 O ATOM 454 CB LEU A 31 1.574 -5.028 3.192 1.00 0.00 C ATOM 455 CG LEU A 31 1.121 -6.036 4.252 1.00 0.00 C ATOM 456 CD1 LEU A 31 2.267 -6.961 4.615 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.604 -5.321 5.494 1.00 0.00 C ATOM 0 H LEU A 31 -0.282 -5.635 1.582 1.00 0.00 H new ATOM 0 HA LEU A 31 0.131 -3.477 3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.984 -5.582 2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.388 -4.436 3.610 1.00 0.00 H new ATOM 0 HG LEU A 31 0.306 -6.629 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.934 -7.674 5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.595 -7.500 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.096 -6.375 5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.288 -6.058 6.233 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.397 -4.703 5.914 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.243 -4.691 5.225 1.00 0.00 H new ATOM 469 N CYS A 32 1.738 -2.154 2.051 1.00 0.00 N ATOM 470 CA CYS A 32 2.387 -1.241 1.190 1.00 0.00 C ATOM 471 C CYS A 32 3.823 -1.666 1.046 1.00 0.00 C ATOM 472 O CYS A 32 4.536 -1.796 2.034 1.00 0.00 O ATOM 473 CB CYS A 32 2.294 0.151 1.776 1.00 0.00 C ATOM 474 SG CYS A 32 0.586 0.711 2.053 1.00 0.00 S ATOM 0 H CYS A 32 1.823 -1.926 3.041 1.00 0.00 H new ATOM 0 HA CYS A 32 1.914 -1.231 0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.833 0.174 2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.793 0.852 1.107 1.00 0.00 H new ATOM 479 N VAL A 33 4.239 -1.918 -0.156 1.00 0.00 N ATOM 480 CA VAL A 33 5.584 -2.346 -0.389 1.00 0.00 C ATOM 481 C VAL A 33 6.313 -1.348 -1.286 1.00 0.00 C ATOM 482 O VAL A 33 5.780 -0.935 -2.336 1.00 0.00 O ATOM 483 CB VAL A 33 5.644 -3.806 -0.968 1.00 0.00 C ATOM 484 CG1 VAL A 33 4.831 -3.954 -2.248 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.082 -4.251 -1.193 1.00 0.00 C ATOM 0 H VAL A 33 3.664 -1.834 -0.995 1.00 0.00 H new ATOM 0 HA VAL A 33 6.098 -2.375 0.572 1.00 0.00 H new ATOM 0 HB VAL A 33 5.193 -4.458 -0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.904 -4.980 -2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.787 -3.714 -2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.219 -3.274 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.091 -5.265 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.565 -3.577 -1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.622 -4.231 -0.246 1.00 0.00 H new ATOM 495 N PRO A 34 7.481 -0.861 -0.846 1.00 0.00 N ATOM 496 CA PRO A 34 8.301 0.028 -1.648 1.00 0.00 C ATOM 497 C PRO A 34 8.810 -0.694 -2.892 1.00 0.00 C ATOM 498 O PRO A 34 9.542 -1.690 -2.804 1.00 0.00 O ATOM 499 CB PRO A 34 9.455 0.422 -0.725 1.00 0.00 C ATOM 500 CG PRO A 34 9.482 -0.617 0.336 1.00 0.00 C ATOM 501 CD PRO A 34 8.079 -1.113 0.483 1.00 0.00 C ATOM 0 HA PRO A 34 7.751 0.898 -2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.400 0.454 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.298 1.414 -0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.154 -1.431 0.064 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.847 -0.202 1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.053 -2.172 0.740 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.546 -0.580 1.270 1.00 0.00 H new ATOM 509 N ASP A 35 8.381 -0.198 -4.036 1.00 0.00 N ATOM 510 CA ASP A 35 8.686 -0.771 -5.355 1.00 0.00 C ATOM 511 C ASP A 35 10.172 -0.899 -5.609 1.00 0.00 C ATOM 512 O ASP A 35 10.621 -1.861 -6.240 1.00 0.00 O ATOM 513 CB ASP A 35 8.033 0.052 -6.468 1.00 0.00 C ATOM 514 CG ASP A 35 6.525 0.048 -6.396 1.00 0.00 C ATOM 515 OD1 ASP A 35 5.951 0.795 -5.576 1.00 0.00 O ATOM 516 OD2 ASP A 35 5.880 -0.685 -7.166 1.00 0.00 O ATOM 0 H ASP A 35 7.795 0.635 -4.087 1.00 0.00 H new ATOM 0 HA ASP A 35 8.270 -1.778 -5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.391 1.080 -6.411 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.346 -0.341 -7.435 1.00 0.00 H new