USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0491) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00509 USER MOD Single : A 20 CYS SG : rot -111:sc= 0.9 USER MOD Single : A 25 HIS : no HE2:sc= -4.3! C(o=-4.3!,f=-9.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.027 -7.007 0.636 1.00 0.00 N ATOM 92 CA ILE A 6 -3.103 -7.661 -0.282 1.00 0.00 C ATOM 93 C ILE A 6 -1.727 -7.004 -0.235 1.00 0.00 C ATOM 94 O ILE A 6 -1.611 -5.780 -0.287 1.00 0.00 O ATOM 95 CB ILE A 6 -3.626 -7.626 -1.729 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.087 -8.080 -1.780 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.762 -8.498 -2.628 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.288 -9.515 -1.344 1.00 0.00 C ATOM 0 HA ILE A 6 -3.020 -8.699 0.040 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.572 -6.600 -2.092 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.684 -7.428 -1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.461 -7.962 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.146 -8.462 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.736 -8.131 -2.613 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.785 -9.527 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.346 -9.769 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.718 -10.177 -1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.945 -9.634 -0.316 1.00 0.00 H new ATOM 110 N LEU A 7 -0.688 -7.827 -0.138 1.00 0.00 N ATOM 111 CA LEU A 7 0.681 -7.327 -0.086 1.00 0.00 C ATOM 112 C LEU A 7 1.013 -6.514 -1.333 1.00 0.00 C ATOM 113 O LEU A 7 0.621 -6.876 -2.443 1.00 0.00 O ATOM 114 CB LEU A 7 1.664 -8.492 0.052 1.00 0.00 C ATOM 115 CG LEU A 7 1.474 -9.357 1.299 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.581 -10.397 1.398 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.437 -8.492 2.551 1.00 0.00 C ATOM 0 H LEU A 7 -0.768 -8.843 -0.094 1.00 0.00 H new ATOM 0 HA LEU A 7 0.771 -6.676 0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.576 -9.128 -0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.678 -8.093 0.057 1.00 0.00 H new ATOM 0 HG LEU A 7 0.520 -9.877 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.431 -11.004 2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.559 -11.037 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.547 -9.896 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.301 -9.126 3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.374 -7.943 2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.609 -7.787 2.482 1.00 0.00 H new ATOM 129 N LEU A 8 1.738 -5.416 -1.145 1.00 0.00 N ATOM 130 CA LEU A 8 2.121 -4.556 -2.259 1.00 0.00 C ATOM 131 C LEU A 8 3.295 -3.663 -1.875 1.00 0.00 C ATOM 132 O LEU A 8 3.164 -2.789 -1.020 1.00 0.00 O ATOM 133 CB LEU A 8 0.932 -3.700 -2.704 1.00 0.00 C ATOM 134 CG LEU A 8 0.766 -3.564 -4.221 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.575 -4.127 -4.667 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.901 -2.109 -4.647 1.00 0.00 C ATOM 0 H LEU A 8 2.071 -5.101 -0.234 1.00 0.00 H new ATOM 0 HA LEU A 8 2.429 -5.192 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.019 -4.129 -2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.039 -2.704 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 8 1.557 -4.138 -4.703 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.673 -4.021 -5.747 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.634 -5.182 -4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.380 -3.582 -4.174 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.780 -2.034 -5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.134 -1.513 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.886 -1.737 -4.365 1.00 0.00 H new ATOM 148 N GLU A 9 4.441 -3.895 -2.511 1.00 0.00 N ATOM 149 CA GLU A 9 5.644 -3.118 -2.236 1.00 0.00 C ATOM 150 C GLU A 9 5.856 -2.038 -3.291 1.00 0.00 C ATOM 151 O GLU A 9 5.825 -2.316 -4.491 1.00 0.00 O ATOM 152 CB GLU A 9 6.864 -4.040 -2.185 1.00 0.00 C ATOM 153 CG GLU A 9 7.124 -4.778 -3.488 1.00 0.00 C ATOM 154 CD GLU A 9 8.309 -4.219 -4.249 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.258 -3.733 -3.598 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.290 -4.266 -5.497 1.00 0.00 O ATOM 0 H GLU A 9 4.560 -4.617 -3.222 1.00 0.00 H new ATOM 0 HA GLU A 9 5.517 -2.631 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.744 -3.450 -1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.725 -4.768 -1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.299 -5.833 -3.275 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.235 -4.723 -4.116 1.00 0.00 H new ATOM 163 N CYS A 10 6.067 -0.806 -2.839 1.00 0.00 N ATOM 164 CA CYS A 10 6.279 0.314 -3.750 1.00 0.00 C ATOM 165 C CYS A 10 7.071 1.430 -3.073 1.00 0.00 C ATOM 166 O CYS A 10 7.220 1.445 -1.851 1.00 0.00 O ATOM 167 CB CYS A 10 4.936 0.859 -4.253 1.00 0.00 C ATOM 168 SG CYS A 10 3.473 0.046 -3.527 1.00 0.00 S ATOM 0 H CYS A 10 6.096 -0.558 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 10 6.855 -0.052 -4.600 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.887 1.926 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.897 0.750 -5.337 1.00 0.00 H new ATOM 173 N LYS A 11 7.574 2.364 -3.875 1.00 0.00 N ATOM 174 CA LYS A 11 8.347 3.485 -3.355 1.00 0.00 C ATOM 175 C LYS A 11 7.430 4.647 -2.985 1.00 0.00 C ATOM 176 O LYS A 11 7.298 4.996 -1.811 1.00 0.00 O ATOM 177 CB LYS A 11 9.379 3.945 -4.387 1.00 0.00 C ATOM 178 CG LYS A 11 10.689 3.176 -4.322 1.00 0.00 C ATOM 179 CD LYS A 11 11.881 4.082 -4.586 1.00 0.00 C ATOM 180 CE LYS A 11 12.328 4.007 -6.037 1.00 0.00 C ATOM 181 NZ LYS A 11 11.294 4.538 -6.966 1.00 0.00 N ATOM 0 H LYS A 11 7.459 2.366 -4.889 1.00 0.00 H new ATOM 0 HA LYS A 11 8.867 3.151 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.954 3.839 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.582 5.005 -4.238 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.792 2.714 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.675 2.369 -5.054 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.619 5.111 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.707 3.797 -3.935 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.252 4.572 -6.162 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.550 2.972 -6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.676 4.563 -7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.456 3.923 -6.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.026 5.500 -6.674 1.00 0.00 H new ATOM 195 N LYS A 12 6.793 5.236 -3.992 1.00 0.00 N ATOM 196 CA LYS A 12 5.882 6.353 -3.771 1.00 0.00 C ATOM 197 C LYS A 12 4.536 5.850 -3.264 1.00 0.00 C ATOM 198 O LYS A 12 3.934 4.957 -3.859 1.00 0.00 O ATOM 199 CB LYS A 12 5.690 7.148 -5.065 1.00 0.00 C ATOM 200 CG LYS A 12 4.767 8.346 -4.912 1.00 0.00 C ATOM 201 CD LYS A 12 5.039 9.398 -5.975 1.00 0.00 C ATOM 202 CE LYS A 12 4.727 8.875 -7.367 1.00 0.00 C ATOM 203 NZ LYS A 12 5.490 9.604 -8.419 1.00 0.00 N ATOM 0 H LYS A 12 6.891 4.958 -4.969 1.00 0.00 H new ATOM 0 HA LYS A 12 6.318 7.008 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.662 7.492 -5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.288 6.486 -5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.730 8.018 -4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.899 8.784 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.437 10.284 -5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.084 9.705 -5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.964 7.812 -7.417 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.659 8.972 -7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.249 9.217 -9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.245 10.614 -8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.510 9.490 -8.250 1.00 0.00 H new ATOM 217 N ASP A 13 4.072 6.418 -2.155 1.00 0.00 N ATOM 218 CA ASP A 13 2.801 6.013 -1.566 1.00 0.00 C ATOM 219 C ASP A 13 1.673 6.061 -2.590 1.00 0.00 C ATOM 220 O ASP A 13 0.764 5.231 -2.560 1.00 0.00 O ATOM 221 CB ASP A 13 2.457 6.888 -0.359 1.00 0.00 C ATOM 222 CG ASP A 13 3.593 6.966 0.642 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.738 7.234 0.220 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.338 6.761 1.847 1.00 0.00 O ATOM 0 H ASP A 13 4.556 7.158 -1.647 1.00 0.00 H new ATOM 0 HA ASP A 13 2.910 4.982 -1.230 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.209 7.893 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.569 6.490 0.133 1.00 0.00 H new ATOM 229 N SER A 14 1.744 7.029 -3.493 1.00 0.00 N ATOM 230 CA SER A 14 0.736 7.185 -4.534 1.00 0.00 C ATOM 231 C SER A 14 0.556 5.890 -5.322 1.00 0.00 C ATOM 232 O SER A 14 -0.544 5.572 -5.774 1.00 0.00 O ATOM 233 CB SER A 14 1.125 8.321 -5.483 1.00 0.00 C ATOM 234 OG SER A 14 1.661 9.422 -4.769 1.00 0.00 O ATOM 0 H SER A 14 2.492 7.721 -3.526 1.00 0.00 H new ATOM 0 HA SER A 14 -0.211 7.429 -4.052 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.858 7.961 -6.205 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.250 8.642 -6.049 1.00 0.00 H new ATOM 0 HG SER A 14 1.903 10.133 -5.398 1.00 0.00 H new ATOM 239 N ASP A 15 1.650 5.151 -5.491 1.00 0.00 N ATOM 240 CA ASP A 15 1.625 3.895 -6.233 1.00 0.00 C ATOM 241 C ASP A 15 0.531 2.959 -5.724 1.00 0.00 C ATOM 242 O ASP A 15 -0.055 2.202 -6.497 1.00 0.00 O ATOM 243 CB ASP A 15 2.987 3.202 -6.145 1.00 0.00 C ATOM 244 CG ASP A 15 3.418 2.605 -7.470 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.630 1.837 -8.060 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.545 2.906 -7.917 1.00 0.00 O ATOM 0 H ASP A 15 2.567 5.402 -5.122 1.00 0.00 H new ATOM 0 HA ASP A 15 1.405 4.132 -7.274 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.736 3.920 -5.812 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.943 2.415 -5.392 1.00 0.00 H new ATOM 251 N CYS A 16 0.274 3.000 -4.420 1.00 0.00 N ATOM 252 CA CYS A 16 -0.737 2.136 -3.811 1.00 0.00 C ATOM 253 C CYS A 16 -2.039 2.164 -4.601 1.00 0.00 C ATOM 254 O CYS A 16 -2.199 2.945 -5.538 1.00 0.00 O ATOM 255 CB CYS A 16 -0.989 2.538 -2.354 1.00 0.00 C ATOM 256 SG CYS A 16 -1.486 1.157 -1.266 1.00 0.00 S ATOM 0 H CYS A 16 0.750 3.620 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.353 1.116 -3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.083 2.992 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.766 3.302 -2.330 1.00 0.00 H new ATOM 261 N LEU A 17 -2.961 1.294 -4.217 1.00 0.00 N ATOM 262 CA LEU A 17 -4.252 1.195 -4.889 1.00 0.00 C ATOM 263 C LEU A 17 -5.373 1.748 -4.017 1.00 0.00 C ATOM 264 O LEU A 17 -5.178 2.022 -2.834 1.00 0.00 O ATOM 265 CB LEU A 17 -4.548 -0.260 -5.255 1.00 0.00 C ATOM 266 CG LEU A 17 -4.665 -1.215 -4.065 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.758 -2.246 -4.310 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.333 -1.901 -3.801 1.00 0.00 C ATOM 0 H LEU A 17 -2.840 0.643 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.201 1.792 -5.799 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.478 -0.294 -5.822 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.759 -0.621 -5.915 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.935 -0.634 -3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.825 -2.916 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.712 -1.738 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.520 -2.823 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.434 -2.577 -2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.035 -2.468 -4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.575 -1.150 -3.579 1.00 0.00 H new ATOM 280 N ALA A 18 -6.553 1.906 -4.615 1.00 0.00 N ATOM 281 CA ALA A 18 -7.714 2.423 -3.900 1.00 0.00 C ATOM 282 C ALA A 18 -7.351 3.682 -3.103 1.00 0.00 C ATOM 283 O ALA A 18 -6.826 4.643 -3.667 1.00 0.00 O ATOM 284 CB ALA A 18 -8.296 1.339 -3.001 1.00 0.00 C ATOM 0 H ALA A 18 -6.728 1.682 -5.595 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.476 2.710 -4.625 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.163 1.733 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.599 0.486 -3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.543 1.021 -2.280 1.00 0.00 H new ATOM 290 N GLU A 19 -7.622 3.678 -1.799 1.00 0.00 N ATOM 291 CA GLU A 19 -7.308 4.824 -0.956 1.00 0.00 C ATOM 292 C GLU A 19 -6.343 4.424 0.156 1.00 0.00 C ATOM 293 O GLU A 19 -6.607 4.650 1.338 1.00 0.00 O ATOM 294 CB GLU A 19 -8.593 5.415 -0.365 1.00 0.00 C ATOM 295 CG GLU A 19 -8.997 6.738 -0.997 1.00 0.00 C ATOM 296 CD GLU A 19 -8.148 7.898 -0.515 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.881 7.972 0.702 1.00 0.00 O ATOM 298 OE2 GLU A 19 -7.749 8.731 -1.356 1.00 0.00 O ATOM 0 H GLU A 19 -8.056 2.897 -1.308 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.825 5.584 -1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.405 4.698 -0.490 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.458 5.559 0.707 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.915 6.659 -2.081 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.044 6.940 -0.770 1.00 0.00 H new ATOM 305 N CYS A 20 -5.218 3.830 -0.231 1.00 0.00 N ATOM 306 CA CYS A 20 -4.212 3.404 0.728 1.00 0.00 C ATOM 307 C CYS A 20 -2.854 3.974 0.346 1.00 0.00 C ATOM 308 O CYS A 20 -2.748 4.757 -0.596 1.00 0.00 O ATOM 309 CB CYS A 20 -4.149 1.877 0.791 1.00 0.00 C ATOM 310 SG CYS A 20 -5.445 1.125 1.828 1.00 0.00 S ATOM 0 H CYS A 20 -4.983 3.634 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.486 3.779 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.230 1.478 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.173 1.579 1.174 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.904 0.606 2.890 1.00 0.00 H new ATOM 315 N VAL A 21 -1.818 3.589 1.078 1.00 0.00 N ATOM 316 CA VAL A 21 -0.481 4.083 0.794 1.00 0.00 C ATOM 317 C VAL A 21 0.522 2.945 0.633 1.00 0.00 C ATOM 318 O VAL A 21 0.300 1.825 1.093 1.00 0.00 O ATOM 319 CB VAL A 21 0.013 5.045 1.895 1.00 0.00 C ATOM 320 CG1 VAL A 21 -0.972 6.188 2.082 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.230 4.302 3.207 1.00 0.00 C ATOM 0 H VAL A 21 -1.877 2.943 1.865 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.549 4.626 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 21 0.970 5.462 1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.609 6.857 2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.071 6.740 1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.944 5.787 2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.578 5.001 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.709 3.852 3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.976 3.521 3.064 1.00 0.00 H new ATOM 331 N CYS A 22 1.627 3.263 -0.023 1.00 0.00 N ATOM 332 CA CYS A 22 2.702 2.304 -0.266 1.00 0.00 C ATOM 333 C CYS A 22 3.819 2.508 0.752 1.00 0.00 C ATOM 334 O CYS A 22 4.208 3.640 1.042 1.00 0.00 O ATOM 335 CB CYS A 22 3.249 2.469 -1.692 1.00 0.00 C ATOM 336 SG CYS A 22 2.287 1.591 -2.964 1.00 0.00 S ATOM 0 H CYS A 22 1.807 4.192 -0.403 1.00 0.00 H new ATOM 0 HA CYS A 22 2.305 1.294 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.274 3.530 -1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.278 2.111 -1.718 1.00 0.00 H new ATOM 341 N LEU A 23 4.321 1.410 1.306 1.00 0.00 N ATOM 342 CA LEU A 23 5.380 1.478 2.307 1.00 0.00 C ATOM 343 C LEU A 23 6.747 1.194 1.695 1.00 0.00 C ATOM 344 O LEU A 23 6.878 0.364 0.795 1.00 0.00 O ATOM 345 CB LEU A 23 5.098 0.488 3.439 1.00 0.00 C ATOM 346 CG LEU A 23 3.723 0.632 4.094 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.238 -0.709 4.626 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.771 1.667 5.209 1.00 0.00 C ATOM 0 H LEU A 23 4.013 0.464 1.080 1.00 0.00 H new ATOM 0 HA LEU A 23 5.396 2.492 2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.194 -0.525 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.864 0.608 4.206 1.00 0.00 H new ATOM 0 HG LEU A 23 3.016 0.973 3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.259 -0.584 5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.164 -1.421 3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.944 -1.083 5.368 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.785 1.757 5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.492 1.355 5.964 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.070 2.631 4.798 1.00 0.00 H new ATOM 360 N GLU A 24 7.760 1.899 2.193 1.00 0.00 N ATOM 361 CA GLU A 24 9.126 1.742 1.704 1.00 0.00 C ATOM 362 C GLU A 24 9.595 0.294 1.808 1.00 0.00 C ATOM 363 O GLU A 24 10.134 -0.260 0.850 1.00 0.00 O ATOM 364 CB GLU A 24 10.075 2.652 2.486 1.00 0.00 C ATOM 365 CG GLU A 24 10.039 2.420 3.989 1.00 0.00 C ATOM 366 CD GLU A 24 10.647 3.569 4.770 1.00 0.00 C ATOM 367 OE1 GLU A 24 9.980 4.619 4.896 1.00 0.00 O ATOM 368 OE2 GLU A 24 11.787 3.420 5.257 1.00 0.00 O ATOM 0 H GLU A 24 7.659 2.588 2.939 1.00 0.00 H new ATOM 0 HA GLU A 24 9.136 2.026 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.092 2.497 2.127 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.820 3.692 2.281 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.006 2.276 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.576 1.501 4.224 1.00 0.00 H new ATOM 375 N HIS A 25 9.389 -0.317 2.973 1.00 0.00 N ATOM 376 CA HIS A 25 9.800 -1.704 3.181 1.00 0.00 C ATOM 377 C HIS A 25 9.203 -2.607 2.109 1.00 0.00 C ATOM 378 O HIS A 25 9.755 -3.660 1.791 1.00 0.00 O ATOM 379 CB HIS A 25 9.404 -2.209 4.576 1.00 0.00 C ATOM 380 CG HIS A 25 8.188 -1.553 5.157 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.241 -0.382 5.882 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.884 -1.919 5.133 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.024 -0.056 6.279 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.182 -0.973 5.839 1.00 0.00 N ATOM 0 H HIS A 25 8.945 0.121 3.780 1.00 0.00 H new ATOM 0 HA HIS A 25 10.887 -1.736 3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.230 -3.284 4.523 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.243 -2.055 5.255 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.088 0.150 6.081 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.473 -2.792 4.649 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.762 0.813 6.864 1.00 0.00 H new ATOM 393 N GLY A 26 8.081 -2.177 1.542 1.00 0.00 N ATOM 394 CA GLY A 26 7.439 -2.946 0.499 1.00 0.00 C ATOM 395 C GLY A 26 6.106 -3.531 0.924 1.00 0.00 C ATOM 396 O GLY A 26 5.959 -4.749 1.009 1.00 0.00 O ATOM 0 H GLY A 26 7.606 -1.308 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.288 -2.309 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.102 -3.755 0.192 1.00 0.00 H new ATOM 400 N TYR A 27 5.133 -2.661 1.178 1.00 0.00 N ATOM 401 CA TYR A 27 3.801 -3.099 1.588 1.00 0.00 C ATOM 402 C TYR A 27 2.801 -1.948 1.524 1.00 0.00 C ATOM 403 O TYR A 27 3.135 -0.806 1.838 1.00 0.00 O ATOM 404 CB TYR A 27 3.838 -3.671 3.007 1.00 0.00 C ATOM 405 CG TYR A 27 4.326 -5.100 3.084 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.867 -6.062 2.194 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.249 -5.485 4.050 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.315 -7.368 2.263 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.700 -6.789 4.125 1.00 0.00 C ATOM 410 CZ TYR A 27 5.231 -7.726 3.230 1.00 0.00 C ATOM 411 OH TYR A 27 5.678 -9.026 3.301 1.00 0.00 O ATOM 0 H TYR A 27 5.241 -1.649 1.107 1.00 0.00 H new ATOM 0 HA TYR A 27 3.480 -3.878 0.896 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.483 -3.044 3.623 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.837 -3.617 3.435 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.149 -5.786 1.436 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.619 -4.753 4.753 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.949 -8.105 1.563 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.417 -7.072 4.882 1.00 0.00 H new ATOM 0 HH TYR A 27 6.320 -9.111 4.036 1.00 0.00 H new ATOM 421 N CYS A 28 1.573 -2.258 1.119 1.00 0.00 N ATOM 422 CA CYS A 28 0.521 -1.249 1.019 1.00 0.00 C ATOM 423 C CYS A 28 -0.387 -1.294 2.245 1.00 0.00 C ATOM 424 O CYS A 28 -1.028 -2.308 2.519 1.00 0.00 O ATOM 425 CB CYS A 28 -0.316 -1.470 -0.247 1.00 0.00 C ATOM 426 SG CYS A 28 -0.034 -0.235 -1.557 1.00 0.00 S ATOM 0 H CYS A 28 1.281 -3.199 0.855 1.00 0.00 H new ATOM 0 HA CYS A 28 0.998 -0.270 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.097 -2.461 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.372 -1.461 0.023 1.00 0.00 H new ATOM 431 N GLY A 29 -0.436 -0.186 2.978 1.00 0.00 N ATOM 432 CA GLY A 29 -1.267 -0.119 4.165 1.00 0.00 C ATOM 433 C GLY A 29 -2.552 0.648 3.932 1.00 0.00 C ATOM 434 O GLY A 29 -3.637 0.074 4.161 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.475 1.825 3.519 1.00 0.00 O ATOM 0 H GLY A 29 0.085 0.666 2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.506 -1.130 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.706 0.355 4.971 1.00 0.00 H new