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 Set 1.1: A 12 LYS NZ :NH3+ 168:sc= -0.0299 (180deg=-0.196) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot -83:sc= 0.402 USER MOD Single : A 25 HIS : no HE2:sc= -3.73! C(o=-3.7!,f=-9.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.076 -7.210 0.654 1.00 0.00 N ATOM 92 CA ILE A 6 -3.089 -7.866 -0.195 1.00 0.00 C ATOM 93 C ILE A 6 -1.747 -7.142 -0.140 1.00 0.00 C ATOM 94 O ILE A 6 -1.687 -5.917 -0.245 1.00 0.00 O ATOM 95 CB ILE A 6 -3.562 -7.932 -1.659 1.00 0.00 C ATOM 96 CG1 ILE A 6 -4.991 -8.473 -1.733 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.619 -8.797 -2.482 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.586 -8.418 -3.123 1.00 0.00 C ATOM 0 HA ILE A 6 -2.969 -8.880 0.187 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.554 -6.924 -2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.999 -9.505 -1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.623 -7.902 -1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.967 -8.834 -3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.616 -8.372 -2.452 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.598 -9.806 -2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.600 -8.817 -3.101 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.611 -7.384 -3.468 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.977 -9.013 -3.803 1.00 0.00 H new ATOM 110 N LEU A 7 -0.675 -7.910 0.026 1.00 0.00 N ATOM 111 CA LEU A 7 0.667 -7.344 0.094 1.00 0.00 C ATOM 112 C LEU A 7 1.012 -6.602 -1.193 1.00 0.00 C ATOM 113 O LEU A 7 0.681 -7.055 -2.289 1.00 0.00 O ATOM 114 CB LEU A 7 1.694 -8.449 0.347 1.00 0.00 C ATOM 115 CG LEU A 7 1.500 -9.228 1.650 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.649 -10.200 1.867 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.374 -8.275 2.830 1.00 0.00 C ATOM 0 H LEU A 7 -0.710 -8.925 0.116 1.00 0.00 H new ATOM 0 HA LEU A 7 0.693 -6.633 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.662 -9.151 -0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.689 -8.005 0.352 1.00 0.00 H new ATOM 0 HG LEU A 7 0.576 -9.801 1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.494 -10.745 2.798 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.691 -10.905 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.587 -9.648 1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.237 -8.848 3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.279 -7.673 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.516 -7.620 2.679 1.00 0.00 H new ATOM 129 N LEU A 8 1.681 -5.461 -1.055 1.00 0.00 N ATOM 130 CA LEU A 8 2.068 -4.660 -2.211 1.00 0.00 C ATOM 131 C LEU A 8 3.225 -3.730 -1.860 1.00 0.00 C ATOM 132 O LEU A 8 3.077 -2.829 -1.037 1.00 0.00 O ATOM 133 CB LEU A 8 0.874 -3.848 -2.719 1.00 0.00 C ATOM 134 CG LEU A 8 0.612 -3.949 -4.223 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.417 -5.031 -4.514 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.148 -2.609 -4.774 1.00 0.00 C ATOM 0 H LEU A 8 1.966 -5.071 -0.156 1.00 0.00 H new ATOM 0 HA LEU A 8 2.396 -5.336 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.020 -4.175 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.032 -2.800 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 8 1.545 -4.220 -4.718 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.591 -5.088 -5.589 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.047 -5.991 -4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.352 -4.790 -4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.034 -2.699 -5.845 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.773 -2.309 -4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.918 -1.857 -4.599 1.00 0.00 H new ATOM 148 N GLU A 9 4.376 -3.957 -2.486 1.00 0.00 N ATOM 149 CA GLU A 9 5.561 -3.141 -2.232 1.00 0.00 C ATOM 150 C GLU A 9 5.748 -2.085 -3.316 1.00 0.00 C ATOM 151 O GLU A 9 5.687 -2.386 -4.508 1.00 0.00 O ATOM 152 CB GLU A 9 6.804 -4.028 -2.153 1.00 0.00 C ATOM 153 CG GLU A 9 7.035 -4.867 -3.401 1.00 0.00 C ATOM 154 CD GLU A 9 8.337 -4.531 -4.100 1.00 0.00 C ATOM 155 OE1 GLU A 9 8.771 -3.362 -4.018 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.925 -5.436 -4.729 1.00 0.00 O ATOM 0 H GLU A 9 4.514 -4.699 -3.173 1.00 0.00 H new ATOM 0 HA GLU A 9 5.419 -2.631 -1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.678 -3.400 -1.981 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.713 -4.690 -1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.035 -5.923 -3.129 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.207 -4.717 -4.093 1.00 0.00 H new ATOM 163 N CYS A 10 5.971 -0.844 -2.891 1.00 0.00 N ATOM 164 CA CYS A 10 6.161 0.261 -3.826 1.00 0.00 C ATOM 165 C CYS A 10 7.036 1.351 -3.211 1.00 0.00 C ATOM 166 O CYS A 10 7.228 1.395 -1.996 1.00 0.00 O ATOM 167 CB CYS A 10 4.806 0.850 -4.242 1.00 0.00 C ATOM 168 SG CYS A 10 3.366 0.060 -3.448 1.00 0.00 S ATOM 0 H CYS A 10 6.024 -0.579 -1.908 1.00 0.00 H new ATOM 0 HA CYS A 10 6.665 -0.129 -4.710 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.798 1.914 -4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.702 0.763 -5.324 1.00 0.00 H new ATOM 173 N LYS A 11 7.562 2.231 -4.059 1.00 0.00 N ATOM 174 CA LYS A 11 8.414 3.323 -3.599 1.00 0.00 C ATOM 175 C LYS A 11 7.572 4.499 -3.117 1.00 0.00 C ATOM 176 O LYS A 11 7.629 4.879 -1.947 1.00 0.00 O ATOM 177 CB LYS A 11 9.349 3.778 -4.721 1.00 0.00 C ATOM 178 CG LYS A 11 10.531 2.849 -4.942 1.00 0.00 C ATOM 179 CD LYS A 11 11.491 3.407 -5.980 1.00 0.00 C ATOM 180 CE LYS A 11 12.734 2.541 -6.112 1.00 0.00 C ATOM 181 NZ LYS A 11 13.793 3.205 -6.920 1.00 0.00 N ATOM 0 H LYS A 11 7.413 2.209 -5.068 1.00 0.00 H new ATOM 0 HA LYS A 11 9.012 2.958 -2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.780 3.855 -5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.720 4.777 -4.491 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.059 2.699 -4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.172 1.872 -5.265 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.988 3.472 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.780 4.421 -5.702 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.124 2.313 -5.120 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.467 1.591 -6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.622 2.581 -6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.430 3.400 -7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.067 4.099 -6.465 1.00 0.00 H new ATOM 195 N LYS A 12 6.786 5.070 -4.025 1.00 0.00 N ATOM 196 CA LYS A 12 5.927 6.201 -3.693 1.00 0.00 C ATOM 197 C LYS A 12 4.587 5.716 -3.156 1.00 0.00 C ATOM 198 O LYS A 12 4.009 4.761 -3.678 1.00 0.00 O ATOM 199 CB LYS A 12 5.706 7.080 -4.926 1.00 0.00 C ATOM 200 CG LYS A 12 4.889 8.330 -4.643 1.00 0.00 C ATOM 201 CD LYS A 12 5.765 9.570 -4.600 1.00 0.00 C ATOM 202 CE LYS A 12 4.933 10.840 -4.501 1.00 0.00 C ATOM 203 NZ LYS A 12 3.952 10.777 -3.384 1.00 0.00 N ATOM 0 H LYS A 12 6.727 4.767 -4.997 1.00 0.00 H new ATOM 0 HA LYS A 12 6.421 6.790 -2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.674 7.373 -5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.203 6.493 -5.695 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.126 8.449 -5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.368 8.218 -3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.441 9.510 -3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.385 9.609 -5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.593 11.695 -4.356 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.404 11.001 -5.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.551 11.723 -3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.189 10.115 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.430 10.450 -2.520 1.00 0.00 H new ATOM 217 N ASP A 13 4.095 6.370 -2.109 1.00 0.00 N ATOM 218 CA ASP A 13 2.824 5.989 -1.509 1.00 0.00 C ATOM 219 C ASP A 13 1.695 6.066 -2.527 1.00 0.00 C ATOM 220 O ASP A 13 0.780 5.242 -2.516 1.00 0.00 O ATOM 221 CB ASP A 13 2.505 6.865 -0.296 1.00 0.00 C ATOM 222 CG ASP A 13 3.652 6.920 0.696 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.793 7.193 0.269 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.407 6.689 1.899 1.00 0.00 O ATOM 0 H ASP A 13 4.555 7.162 -1.661 1.00 0.00 H new ATOM 0 HA ASP A 13 2.914 4.956 -1.173 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.270 7.875 -0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.615 6.480 0.203 1.00 0.00 H new ATOM 229 N SER A 14 1.773 7.050 -3.412 1.00 0.00 N ATOM 230 CA SER A 14 0.767 7.229 -4.451 1.00 0.00 C ATOM 231 C SER A 14 0.607 5.948 -5.263 1.00 0.00 C ATOM 232 O SER A 14 -0.486 5.625 -5.728 1.00 0.00 O ATOM 233 CB SER A 14 1.148 8.388 -5.374 1.00 0.00 C ATOM 234 OG SER A 14 0.910 9.637 -4.749 1.00 0.00 O ATOM 0 H SER A 14 2.525 7.739 -3.432 1.00 0.00 H new ATOM 0 HA SER A 14 -0.183 7.463 -3.970 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.200 8.309 -5.647 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.574 8.325 -6.298 1.00 0.00 H new ATOM 0 HG SER A 14 1.163 10.361 -5.359 1.00 0.00 H new ATOM 239 N ASP A 15 1.713 5.226 -5.435 1.00 0.00 N ATOM 240 CA ASP A 15 1.712 3.982 -6.197 1.00 0.00 C ATOM 241 C ASP A 15 0.598 3.042 -5.743 1.00 0.00 C ATOM 242 O ASP A 15 0.032 2.303 -6.549 1.00 0.00 O ATOM 243 CB ASP A 15 3.066 3.282 -6.065 1.00 0.00 C ATOM 244 CG ASP A 15 3.485 2.588 -7.345 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.577 3.270 -8.387 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.721 1.361 -7.306 1.00 0.00 O ATOM 0 H ASP A 15 2.624 5.484 -5.055 1.00 0.00 H new ATOM 0 HA ASP A 15 1.532 4.236 -7.242 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.824 4.014 -5.787 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.017 2.551 -5.258 1.00 0.00 H new ATOM 251 N CYS A 16 0.298 3.060 -4.446 1.00 0.00 N ATOM 252 CA CYS A 16 -0.737 2.191 -3.891 1.00 0.00 C ATOM 253 C CYS A 16 -2.026 2.283 -4.696 1.00 0.00 C ATOM 254 O CYS A 16 -2.155 3.114 -5.597 1.00 0.00 O ATOM 255 CB CYS A 16 -1.004 2.532 -2.420 1.00 0.00 C ATOM 256 SG CYS A 16 -1.573 1.123 -1.406 1.00 0.00 S ATOM 0 H CYS A 16 0.755 3.664 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.372 1.166 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.090 2.933 -1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.753 3.322 -2.374 1.00 0.00 H new ATOM 261 N LEU A 17 -2.969 1.417 -4.368 1.00 0.00 N ATOM 262 CA LEU A 17 -4.254 1.381 -5.057 1.00 0.00 C ATOM 263 C LEU A 17 -5.390 1.753 -4.114 1.00 0.00 C ATOM 264 O LEU A 17 -5.189 1.884 -2.907 1.00 0.00 O ATOM 265 CB LEU A 17 -4.500 -0.011 -5.643 1.00 0.00 C ATOM 266 CG LEU A 17 -4.606 -1.137 -4.614 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.050 -1.321 -4.170 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.051 -2.434 -5.182 1.00 0.00 C ATOM 0 H LEU A 17 -2.871 0.725 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.225 2.112 -5.865 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.420 0.015 -6.227 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.690 -0.246 -6.334 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.012 -0.863 -3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.106 -2.127 -3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.413 -0.397 -3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.667 -1.572 -5.033 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.135 -3.224 -4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.617 -2.713 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.003 -2.296 -5.448 1.00 0.00 H new ATOM 280 N ALA A 18 -6.584 1.925 -4.673 1.00 0.00 N ATOM 281 CA ALA A 18 -7.751 2.284 -3.879 1.00 0.00 C ATOM 282 C ALA A 18 -7.464 3.522 -3.022 1.00 0.00 C ATOM 283 O ALA A 18 -7.063 4.562 -3.549 1.00 0.00 O ATOM 284 CB ALA A 18 -8.183 1.099 -3.024 1.00 0.00 C ATOM 0 H ALA A 18 -6.767 1.821 -5.671 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.573 2.536 -4.549 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.056 1.376 -2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.433 0.257 -3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.369 0.816 -2.357 1.00 0.00 H new ATOM 290 N GLU A 19 -7.662 3.417 -1.709 1.00 0.00 N ATOM 291 CA GLU A 19 -7.413 4.538 -0.814 1.00 0.00 C ATOM 292 C GLU A 19 -6.425 4.144 0.284 1.00 0.00 C ATOM 293 O GLU A 19 -6.727 4.248 1.473 1.00 0.00 O ATOM 294 CB GLU A 19 -8.729 5.027 -0.200 1.00 0.00 C ATOM 295 CG GLU A 19 -9.209 6.351 -0.772 1.00 0.00 C ATOM 296 CD GLU A 19 -8.927 7.522 0.148 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.906 7.481 0.866 1.00 0.00 O ATOM 298 OE2 GLU A 19 -9.727 8.481 0.150 1.00 0.00 O ATOM 0 H GLU A 19 -7.992 2.570 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.973 5.351 -1.392 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.498 4.271 -0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.602 5.130 0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.724 6.524 -1.733 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.281 6.293 -0.962 1.00 0.00 H new ATOM 305 N CYS A 20 -5.242 3.693 -0.123 1.00 0.00 N ATOM 306 CA CYS A 20 -4.214 3.291 0.825 1.00 0.00 C ATOM 307 C CYS A 20 -2.874 3.889 0.426 1.00 0.00 C ATOM 308 O CYS A 20 -2.785 4.630 -0.553 1.00 0.00 O ATOM 309 CB CYS A 20 -4.115 1.766 0.891 1.00 0.00 C ATOM 310 SG CYS A 20 -5.072 1.019 2.250 1.00 0.00 S ATOM 0 H CYS A 20 -4.974 3.598 -1.103 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.486 3.663 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.460 1.349 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.068 1.485 1.000 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.376 1.064 3.347 1.00 0.00 H new ATOM 315 N VAL A 21 -1.834 3.572 1.182 1.00 0.00 N ATOM 316 CA VAL A 21 -0.509 4.093 0.887 1.00 0.00 C ATOM 317 C VAL A 21 0.515 2.975 0.732 1.00 0.00 C ATOM 318 O VAL A 21 0.322 1.859 1.214 1.00 0.00 O ATOM 319 CB VAL A 21 -0.031 5.079 1.973 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.035 6.209 2.143 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.200 4.361 3.296 1.00 0.00 C ATOM 0 H VAL A 21 -1.881 2.962 1.998 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.592 4.626 -0.060 1.00 0.00 H new ATOM 0 HB VAL A 21 0.919 5.506 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.683 6.896 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.143 6.745 1.200 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.000 5.797 2.438 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.536 5.078 4.045 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.731 3.900 3.627 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.960 3.591 3.164 1.00 0.00 H new ATOM 331 N CYS A 22 1.605 3.300 0.055 1.00 0.00 N ATOM 332 CA CYS A 22 2.691 2.354 -0.185 1.00 0.00 C ATOM 333 C CYS A 22 3.822 2.590 0.810 1.00 0.00 C ATOM 334 O CYS A 22 4.219 3.729 1.054 1.00 0.00 O ATOM 335 CB CYS A 22 3.214 2.494 -1.623 1.00 0.00 C ATOM 336 SG CYS A 22 2.211 1.621 -2.867 1.00 0.00 S ATOM 0 H CYS A 22 1.765 4.225 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 22 2.308 1.342 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.255 3.552 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.236 2.116 -1.665 1.00 0.00 H new ATOM 341 N LEU A 23 4.326 1.509 1.394 1.00 0.00 N ATOM 342 CA LEU A 23 5.398 1.602 2.378 1.00 0.00 C ATOM 343 C LEU A 23 6.753 1.285 1.752 1.00 0.00 C ATOM 344 O LEU A 23 6.862 0.424 0.879 1.00 0.00 O ATOM 345 CB LEU A 23 5.121 0.651 3.542 1.00 0.00 C ATOM 346 CG LEU A 23 3.680 0.666 4.058 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.300 -0.692 4.632 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.501 1.758 5.102 1.00 0.00 C ATOM 0 H LEU A 23 4.010 0.558 1.203 1.00 0.00 H new ATOM 0 HA LEU A 23 5.431 2.626 2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.369 -0.364 3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.789 0.904 4.365 1.00 0.00 H new ATOM 0 HG LEU A 23 3.017 0.878 3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.272 -0.660 4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.388 -1.453 3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.967 -0.937 5.458 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.471 1.755 5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.175 1.575 5.939 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.728 2.727 4.658 1.00 0.00 H new ATOM 360 N GLU A 24 7.782 1.997 2.207 1.00 0.00 N ATOM 361 CA GLU A 24 9.137 1.810 1.701 1.00 0.00 C ATOM 362 C GLU A 24 9.579 0.353 1.809 1.00 0.00 C ATOM 363 O GLU A 24 10.112 -0.214 0.855 1.00 0.00 O ATOM 364 CB GLU A 24 10.115 2.705 2.464 1.00 0.00 C ATOM 365 CG GLU A 24 10.076 2.501 3.970 1.00 0.00 C ATOM 366 CD GLU A 24 10.752 3.625 4.728 1.00 0.00 C ATOM 367 OE1 GLU A 24 11.982 3.786 4.581 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.052 4.345 5.470 1.00 0.00 O ATOM 0 H GLU A 24 7.700 2.712 2.929 1.00 0.00 H new ATOM 0 HA GLU A 24 9.137 2.087 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.126 2.513 2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.890 3.748 2.241 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.039 2.421 4.295 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.562 1.557 4.218 1.00 0.00 H new ATOM 375 N HIS A 25 9.357 -0.250 2.975 1.00 0.00 N ATOM 376 CA HIS A 25 9.741 -1.645 3.193 1.00 0.00 C ATOM 377 C HIS A 25 9.135 -2.542 2.121 1.00 0.00 C ATOM 378 O HIS A 25 9.684 -3.593 1.793 1.00 0.00 O ATOM 379 CB HIS A 25 9.329 -2.137 4.591 1.00 0.00 C ATOM 380 CG HIS A 25 8.182 -1.392 5.206 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.335 -0.201 5.882 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.861 -1.685 5.259 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.159 0.206 6.326 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.247 -0.676 5.962 1.00 0.00 N ATOM 0 H HIS A 25 8.917 0.200 3.778 1.00 0.00 H new ATOM 0 HA HIS A 25 10.828 -1.697 3.127 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.066 -3.193 4.526 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.190 -2.063 5.255 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.219 0.290 6.018 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.379 -2.551 4.829 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.975 1.108 6.891 1.00 0.00 H new ATOM 393 N GLY A 26 8.007 -2.111 1.567 1.00 0.00 N ATOM 394 CA GLY A 26 7.356 -2.877 0.527 1.00 0.00 C ATOM 395 C GLY A 26 6.015 -3.441 0.954 1.00 0.00 C ATOM 396 O GLY A 26 5.862 -4.655 1.084 1.00 0.00 O ATOM 0 H GLY A 26 7.534 -1.244 1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.215 -2.243 -0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.008 -3.696 0.225 1.00 0.00 H new ATOM 400 N TYR A 27 5.040 -2.560 1.164 1.00 0.00 N ATOM 401 CA TYR A 27 3.703 -2.982 1.571 1.00 0.00 C ATOM 402 C TYR A 27 2.698 -1.843 1.417 1.00 0.00 C ATOM 403 O TYR A 27 3.026 -0.680 1.646 1.00 0.00 O ATOM 404 CB TYR A 27 3.714 -3.467 3.022 1.00 0.00 C ATOM 405 CG TYR A 27 4.231 -4.877 3.193 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.786 -5.907 2.375 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.169 -5.178 4.173 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.258 -7.197 2.530 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.646 -6.464 4.335 1.00 0.00 C ATOM 410 CZ TYR A 27 5.189 -7.470 3.509 1.00 0.00 C ATOM 411 OH TYR A 27 5.661 -8.752 3.667 1.00 0.00 O ATOM 0 H TYR A 27 5.151 -1.551 1.059 1.00 0.00 H new ATOM 0 HA TYR A 27 3.400 -3.803 0.921 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.329 -2.791 3.616 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.701 -3.411 3.421 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.059 -5.697 1.605 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.531 -4.392 4.819 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.899 -7.987 1.887 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.373 -6.681 5.104 1.00 0.00 H new ATOM 0 HH TYR A 27 6.312 -8.773 4.400 1.00 0.00 H new ATOM 421 N CYS A 28 1.474 -2.188 1.032 1.00 0.00 N ATOM 422 CA CYS A 28 0.418 -1.194 0.852 1.00 0.00 C ATOM 423 C CYS A 28 -0.494 -1.154 2.074 1.00 0.00 C ATOM 424 O CYS A 28 -1.277 -2.074 2.307 1.00 0.00 O ATOM 425 CB CYS A 28 -0.411 -1.512 -0.398 1.00 0.00 C ATOM 426 SG CYS A 28 -0.193 -0.327 -1.766 1.00 0.00 S ATOM 0 H CYS A 28 1.187 -3.147 0.838 1.00 0.00 H new ATOM 0 HA CYS A 28 0.889 -0.219 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.146 -2.509 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.465 -1.541 -0.123 1.00 0.00 H new ATOM 431 N GLY A 29 -0.384 -0.083 2.853 1.00 0.00 N ATOM 432 CA GLY A 29 -1.203 0.054 4.043 1.00 0.00 C ATOM 433 C GLY A 29 -1.632 1.487 4.289 1.00 0.00 C ATOM 434 O GLY A 29 -0.925 2.200 5.029 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.678 1.895 3.740 1.00 0.00 O ATOM 0 H GLY A 29 0.257 0.692 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.088 -0.575 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.647 -0.309 4.907 1.00 0.00 H new