USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 190 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0373 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 42:sc= 0.653 USER MOD Single : A 30 HIS : no HD1:sc= -4.99! C(o=-5!,f=-5!) USER MOD Single : A 32 GLN : amide:sc= -1.6! C(o=-1.6!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -3.204 2.452 -7.266 1.00 0.00 N ATOM 54 CA CYS A 4 -1.916 2.013 -6.660 1.00 0.00 C ATOM 55 C CYS A 4 -1.613 2.839 -5.406 1.00 0.00 C ATOM 56 O CYS A 4 -1.930 4.010 -5.328 1.00 0.00 O ATOM 57 CB CYS A 4 -0.868 2.263 -7.748 1.00 0.00 C ATOM 58 SG CYS A 4 0.792 2.262 -7.023 1.00 0.00 S ATOM 0 HA CYS A 4 -1.934 0.969 -6.347 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.939 1.493 -8.516 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.060 3.218 -8.236 1.00 0.00 H new ATOM 63 N ALA A 5 -0.998 2.237 -4.426 1.00 0.00 N ATOM 64 CA ALA A 5 -0.670 2.982 -3.179 1.00 0.00 C ATOM 65 C ALA A 5 0.805 3.387 -3.182 1.00 0.00 C ATOM 66 O ALA A 5 1.418 3.534 -4.221 1.00 0.00 O ATOM 67 CB ALA A 5 -0.948 1.999 -2.042 1.00 0.00 C ATOM 0 H ALA A 5 -0.708 1.259 -4.435 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.255 3.896 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.729 2.476 -1.087 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.996 1.701 -2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.317 1.118 -2.160 1.00 0.00 H new ATOM 73 N ARG A 6 1.378 3.566 -2.026 1.00 0.00 N ATOM 74 CA ARG A 6 2.814 3.958 -1.953 1.00 0.00 C ATOM 75 C ARG A 6 3.426 3.425 -0.656 1.00 0.00 C ATOM 76 O ARG A 6 2.765 3.338 0.359 1.00 0.00 O ATOM 77 CB ARG A 6 2.812 5.487 -1.959 1.00 0.00 C ATOM 78 CG ARG A 6 2.283 5.995 -3.303 1.00 0.00 C ATOM 79 CD ARG A 6 2.308 7.525 -3.316 1.00 0.00 C ATOM 80 NE ARG A 6 0.875 7.931 -3.308 1.00 0.00 N ATOM 81 CZ ARG A 6 0.224 8.052 -4.433 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.721 7.553 -5.532 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.925 8.670 -4.458 1.00 0.00 N ATOM 0 H ARG A 6 0.913 3.458 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 6 3.401 3.554 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.190 5.863 -1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.821 5.863 -1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.893 5.604 -4.117 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.267 5.636 -3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.835 7.919 -2.447 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.821 7.904 -4.200 1.00 0.00 H new ATOM 0 HE ARG A 6 0.402 8.115 -2.423 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.618 7.068 -5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.212 7.648 -6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.314 9.058 -3.599 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.434 8.765 -5.337 1.00 0.00 H new ATOM 97 N VAL A 7 4.678 3.060 -0.674 1.00 0.00 N ATOM 98 CA VAL A 7 5.309 2.531 0.571 1.00 0.00 C ATOM 99 C VAL A 7 4.912 3.396 1.769 1.00 0.00 C ATOM 100 O VAL A 7 4.723 2.907 2.864 1.00 0.00 O ATOM 101 CB VAL A 7 6.822 2.590 0.337 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.266 1.345 -0.430 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.180 3.840 -0.471 1.00 0.00 C ATOM 0 H VAL A 7 5.289 3.104 -1.490 1.00 0.00 H new ATOM 0 HA VAL A 7 4.985 1.513 0.788 1.00 0.00 H new ATOM 0 HB VAL A 7 7.331 2.630 1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.342 1.385 -0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.022 0.454 0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.751 1.306 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.258 3.873 -0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.670 3.809 -1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.868 4.729 0.077 1.00 0.00 H new ATOM 113 N LYS A 8 4.781 4.677 1.568 1.00 0.00 N ATOM 114 CA LYS A 8 4.400 5.572 2.679 1.00 0.00 C ATOM 115 C LYS A 8 2.876 5.608 2.845 1.00 0.00 C ATOM 116 O LYS A 8 2.298 6.636 3.137 1.00 0.00 O ATOM 117 CB LYS A 8 4.934 6.948 2.281 1.00 0.00 C ATOM 118 CG LYS A 8 6.449 6.987 2.493 1.00 0.00 C ATOM 119 CD LYS A 8 7.129 7.527 1.234 1.00 0.00 C ATOM 120 CE LYS A 8 7.423 9.019 1.409 1.00 0.00 C ATOM 121 NZ LYS A 8 6.620 9.695 0.352 1.00 0.00 N ATOM 0 H LYS A 8 4.924 5.140 0.671 1.00 0.00 H new ATOM 0 HA LYS A 8 4.808 5.237 3.633 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.696 7.154 1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.452 7.723 2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.691 7.618 3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.821 5.988 2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.055 6.983 1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.487 7.372 0.367 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.138 9.364 2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.486 9.228 1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.769 10.723 0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.918 9.352 -0.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.612 9.483 0.493 1.00 0.00 H new ATOM 135 N GLU A 9 2.222 4.492 2.664 1.00 0.00 N ATOM 136 CA GLU A 9 0.738 4.459 2.813 1.00 0.00 C ATOM 137 C GLU A 9 0.324 3.249 3.636 1.00 0.00 C ATOM 138 O GLU A 9 0.933 2.201 3.583 1.00 0.00 O ATOM 139 CB GLU A 9 0.191 4.357 1.390 1.00 0.00 C ATOM 140 CG GLU A 9 -0.783 5.508 1.132 1.00 0.00 C ATOM 141 CD GLU A 9 -2.208 4.960 1.041 1.00 0.00 C ATOM 142 OE1 GLU A 9 -2.776 4.669 2.081 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.707 4.841 -0.065 1.00 0.00 O ATOM 0 H GLU A 9 2.652 3.600 2.419 1.00 0.00 H new ATOM 0 HA GLU A 9 0.356 5.341 3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.010 4.392 0.671 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.314 3.401 1.251 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.715 6.243 1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.520 6.021 0.207 1.00 0.00 H new ATOM 150 N ALA A 10 -0.706 3.404 4.408 1.00 0.00 N ATOM 151 CA ALA A 10 -1.180 2.291 5.262 1.00 0.00 C ATOM 152 C ALA A 10 -2.193 1.425 4.506 1.00 0.00 C ATOM 153 O ALA A 10 -3.376 1.704 4.495 1.00 0.00 O ATOM 154 CB ALA A 10 -1.837 3.002 6.438 1.00 0.00 C ATOM 0 H ALA A 10 -1.247 4.266 4.485 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.382 1.616 5.570 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.226 2.263 7.139 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.101 3.628 6.942 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.655 3.625 6.076 1.00 0.00 H new ATOM 160 N CYS A 11 -1.740 0.374 3.877 1.00 0.00 N ATOM 161 CA CYS A 11 -2.679 -0.509 3.127 1.00 0.00 C ATOM 162 C CYS A 11 -2.824 -1.855 3.852 1.00 0.00 C ATOM 163 O CYS A 11 -1.850 -2.463 4.248 1.00 0.00 O ATOM 164 CB CYS A 11 -2.051 -0.659 1.726 1.00 0.00 C ATOM 165 SG CYS A 11 -1.017 -2.149 1.612 1.00 0.00 S ATOM 0 H CYS A 11 -0.761 0.089 3.850 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.687 -0.101 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.840 -0.705 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.448 0.221 1.501 1.00 0.00 H new ATOM 170 N GLY A 12 -4.028 -2.324 4.033 1.00 0.00 N ATOM 171 CA GLY A 12 -4.215 -3.625 4.738 1.00 0.00 C ATOM 172 C GLY A 12 -5.288 -4.452 4.029 1.00 0.00 C ATOM 173 O GLY A 12 -4.981 -5.353 3.272 1.00 0.00 O ATOM 0 H GLY A 12 -4.886 -1.866 3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.274 -4.175 4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.505 -3.449 5.774 1.00 0.00 H new ATOM 177 N PRO A 13 -6.517 -4.115 4.302 1.00 0.00 N ATOM 178 CA PRO A 13 -7.664 -4.832 3.689 1.00 0.00 C ATOM 179 C PRO A 13 -7.743 -4.514 2.192 1.00 0.00 C ATOM 180 O PRO A 13 -6.752 -4.192 1.569 1.00 0.00 O ATOM 181 CB PRO A 13 -8.872 -4.278 4.447 1.00 0.00 C ATOM 182 CG PRO A 13 -8.432 -2.940 4.943 1.00 0.00 C ATOM 183 CD PRO A 13 -6.952 -3.040 5.199 1.00 0.00 C ATOM 0 HA PRO A 13 -7.593 -5.917 3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.742 -4.192 3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.155 -4.932 5.272 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.646 -2.165 4.207 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.965 -2.670 5.855 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.443 -2.102 4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.741 -3.278 6.242 1.00 0.00 H new ATOM 191 N TRP A 14 -8.906 -4.606 1.606 1.00 0.00 N ATOM 192 CA TRP A 14 -9.030 -4.307 0.151 1.00 0.00 C ATOM 193 C TRP A 14 -9.145 -2.796 -0.082 1.00 0.00 C ATOM 194 O TRP A 14 -9.923 -2.343 -0.899 1.00 0.00 O ATOM 195 CB TRP A 14 -10.311 -5.016 -0.288 1.00 0.00 C ATOM 196 CG TRP A 14 -11.499 -4.295 0.264 1.00 0.00 C ATOM 197 CD1 TRP A 14 -11.990 -4.449 1.515 1.00 0.00 C ATOM 198 CD2 TRP A 14 -12.353 -3.314 -0.393 1.00 0.00 C ATOM 199 NE1 TRP A 14 -13.092 -3.627 1.668 1.00 0.00 N ATOM 200 CE2 TRP A 14 -13.355 -2.907 0.519 1.00 0.00 C ATOM 201 CE3 TRP A 14 -12.356 -2.745 -1.678 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -14.325 -1.968 0.168 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -13.330 -1.799 -2.036 1.00 0.00 C ATOM 204 CH2 TRP A 14 -14.314 -1.412 -1.114 1.00 0.00 C ATOM 0 H TRP A 14 -9.773 -4.875 2.071 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.160 -4.644 -0.412 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -10.366 -5.048 -1.376 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.305 -6.048 0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -11.587 -5.107 2.271 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -13.643 -3.561 2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -11.604 -3.037 -2.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -15.079 -1.673 0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -13.322 -1.367 -3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -15.062 -0.685 -1.395 1.00 0.00 H new ATOM 215 N GLU A 15 -8.376 -2.011 0.625 1.00 0.00 N ATOM 216 CA GLU A 15 -8.439 -0.535 0.437 1.00 0.00 C ATOM 217 C GLU A 15 -7.424 -0.101 -0.625 1.00 0.00 C ATOM 218 O GLU A 15 -7.259 -0.752 -1.638 1.00 0.00 O ATOM 219 CB GLU A 15 -8.073 0.049 1.803 1.00 0.00 C ATOM 220 CG GLU A 15 -6.649 -0.367 2.171 1.00 0.00 C ATOM 221 CD GLU A 15 -6.150 0.496 3.332 1.00 0.00 C ATOM 222 OE1 GLU A 15 -5.660 1.581 3.069 1.00 0.00 O ATOM 223 OE2 GLU A 15 -6.269 0.056 4.464 1.00 0.00 O ATOM 0 H GLU A 15 -7.707 -2.330 1.325 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.419 -0.197 0.099 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.151 1.136 1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.773 -0.303 2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.627 -1.420 2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.991 -0.252 1.310 1.00 0.00 H new ATOM 230 N TRP A 16 -6.738 0.986 -0.401 1.00 0.00 N ATOM 231 CA TRP A 16 -5.733 1.450 -1.400 1.00 0.00 C ATOM 232 C TRP A 16 -4.803 0.294 -1.784 1.00 0.00 C ATOM 233 O TRP A 16 -3.952 -0.102 -1.013 1.00 0.00 O ATOM 234 CB TRP A 16 -4.957 2.560 -0.690 1.00 0.00 C ATOM 235 CG TRP A 16 -5.922 3.574 -0.163 1.00 0.00 C ATOM 236 CD1 TRP A 16 -5.902 4.094 1.086 1.00 0.00 C ATOM 237 CD2 TRP A 16 -7.051 4.194 -0.845 1.00 0.00 C ATOM 238 NE1 TRP A 16 -6.945 4.994 1.213 1.00 0.00 N ATOM 239 CE2 TRP A 16 -7.682 5.090 0.048 1.00 0.00 C ATOM 240 CE3 TRP A 16 -7.582 4.065 -2.141 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -8.800 5.834 -0.330 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -8.707 4.813 -2.526 1.00 0.00 C ATOM 243 CH2 TRP A 16 -9.315 5.695 -1.622 1.00 0.00 C ATOM 0 H TRP A 16 -6.829 1.572 0.429 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.193 1.805 -2.323 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.367 2.143 0.126 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.258 3.031 -1.381 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.188 3.847 1.858 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.145 5.522 2.062 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.122 3.387 -2.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -9.264 6.512 0.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -9.106 4.708 -3.524 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.180 6.267 -1.923 1.00 0.00 H new ATOM 254 N PRO A 17 -5.007 -0.210 -2.971 1.00 0.00 N ATOM 255 CA PRO A 17 -4.184 -1.339 -3.475 1.00 0.00 C ATOM 256 C PRO A 17 -2.753 -0.876 -3.764 1.00 0.00 C ATOM 257 O PRO A 17 -2.528 0.056 -4.510 1.00 0.00 O ATOM 258 CB PRO A 17 -4.902 -1.758 -4.757 1.00 0.00 C ATOM 259 CG PRO A 17 -5.650 -0.540 -5.196 1.00 0.00 C ATOM 260 CD PRO A 17 -6.012 0.221 -3.948 1.00 0.00 C ATOM 0 HA PRO A 17 -4.091 -2.157 -2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.193 -2.082 -5.519 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.579 -2.593 -4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.038 0.072 -5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.545 -0.816 -5.754 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.975 1.298 -4.111 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.022 -0.016 -3.614 1.00 0.00 H new ATOM 268 N CYS A 18 -1.785 -1.520 -3.171 1.00 0.00 N ATOM 269 CA CYS A 18 -0.364 -1.122 -3.396 1.00 0.00 C ATOM 270 C CYS A 18 0.127 -1.614 -4.761 1.00 0.00 C ATOM 271 O CYS A 18 -0.181 -2.710 -5.186 1.00 0.00 O ATOM 272 CB CYS A 18 0.416 -1.803 -2.272 1.00 0.00 C ATOM 273 SG CYS A 18 1.802 -0.752 -1.775 1.00 0.00 S ATOM 0 H CYS A 18 -1.917 -2.308 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.237 -0.039 -3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.239 -1.986 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.783 -2.773 -2.606 1.00 0.00 H new ATOM 278 N CYS A 19 0.894 -0.810 -5.448 1.00 0.00 N ATOM 279 CA CYS A 19 1.413 -1.227 -6.783 1.00 0.00 C ATOM 280 C CYS A 19 2.001 -2.638 -6.707 1.00 0.00 C ATOM 281 O CYS A 19 2.179 -3.189 -5.639 1.00 0.00 O ATOM 282 CB CYS A 19 2.512 -0.217 -7.114 1.00 0.00 C ATOM 283 SG CYS A 19 1.856 1.045 -8.231 1.00 0.00 S ATOM 0 H CYS A 19 1.184 0.119 -5.142 1.00 0.00 H new ATOM 0 HA CYS A 19 0.628 -1.246 -7.539 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.881 0.248 -6.200 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.358 -0.724 -7.578 1.00 0.00 H new ATOM 288 N SER A 20 2.308 -3.224 -7.830 1.00 0.00 N ATOM 289 CA SER A 20 2.889 -4.596 -7.820 1.00 0.00 C ATOM 290 C SER A 20 4.355 -4.543 -7.380 1.00 0.00 C ATOM 291 O SER A 20 5.115 -3.705 -7.823 1.00 0.00 O ATOM 292 CB SER A 20 2.780 -5.085 -9.264 1.00 0.00 C ATOM 293 OG SER A 20 1.560 -4.620 -9.825 1.00 0.00 O ATOM 0 H SER A 20 2.182 -2.813 -8.755 1.00 0.00 H new ATOM 0 HA SER A 20 2.371 -5.259 -7.127 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.625 -4.721 -9.848 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.817 -6.174 -9.295 1.00 0.00 H new ATOM 0 HG SER A 20 1.487 -4.930 -10.752 1.00 0.00 H new ATOM 299 N GLY A 21 4.759 -5.429 -6.512 1.00 0.00 N ATOM 300 CA GLY A 21 6.175 -5.425 -6.046 1.00 0.00 C ATOM 301 C GLY A 21 6.240 -4.925 -4.602 1.00 0.00 C ATOM 302 O GLY A 21 7.285 -4.919 -3.984 1.00 0.00 O ATOM 0 H GLY A 21 4.170 -6.156 -6.105 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.593 -6.430 -6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.778 -4.785 -6.690 1.00 0.00 H new ATOM 306 N LEU A 22 5.130 -4.505 -4.059 1.00 0.00 N ATOM 307 CA LEU A 22 5.125 -4.008 -2.654 1.00 0.00 C ATOM 308 C LEU A 22 4.164 -4.847 -1.807 1.00 0.00 C ATOM 309 O LEU A 22 3.293 -5.519 -2.324 1.00 0.00 O ATOM 310 CB LEU A 22 4.633 -2.565 -2.751 1.00 0.00 C ATOM 311 CG LEU A 22 5.812 -1.647 -3.070 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.457 -0.750 -4.256 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.122 -0.776 -1.851 1.00 0.00 C ATOM 0 H LEU A 22 4.225 -4.485 -4.529 1.00 0.00 H new ATOM 0 HA LEU A 22 6.106 -4.074 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.872 -2.480 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.167 -2.264 -1.813 1.00 0.00 H new ATOM 0 HG LEU A 22 6.684 -2.251 -3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.299 -0.096 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.234 -1.368 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.585 -0.146 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.963 -0.120 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.248 -0.173 -1.603 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.376 -1.413 -1.004 1.00 0.00 H new ATOM 325 N LYS A 23 4.313 -4.815 -0.512 1.00 0.00 N ATOM 326 CA LYS A 23 3.404 -5.613 0.357 1.00 0.00 C ATOM 327 C LYS A 23 3.378 -5.031 1.772 1.00 0.00 C ATOM 328 O LYS A 23 4.356 -5.076 2.492 1.00 0.00 O ATOM 329 CB LYS A 23 4.004 -7.019 0.362 1.00 0.00 C ATOM 330 CG LYS A 23 3.282 -7.883 1.398 1.00 0.00 C ATOM 331 CD LYS A 23 2.000 -8.453 0.786 1.00 0.00 C ATOM 332 CE LYS A 23 0.938 -8.612 1.877 1.00 0.00 C ATOM 333 NZ LYS A 23 -0.365 -8.501 1.164 1.00 0.00 N ATOM 0 H LYS A 23 5.022 -4.273 -0.019 1.00 0.00 H new ATOM 0 HA LYS A 23 2.375 -5.609 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.913 -7.468 -0.627 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.068 -6.970 0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.932 -8.694 1.727 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.043 -7.288 2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.634 -7.791 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.205 -9.417 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.031 -9.574 2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.037 -7.840 2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.144 -8.600 1.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.428 -7.573 0.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.434 -9.252 0.448 1.00 0.00 H new ATOM 347 N CYS A 24 2.262 -4.489 2.180 1.00 0.00 N ATOM 348 CA CYS A 24 2.171 -3.909 3.551 1.00 0.00 C ATOM 349 C CYS A 24 2.522 -4.976 4.589 1.00 0.00 C ATOM 350 O CYS A 24 1.731 -5.849 4.887 1.00 0.00 O ATOM 351 CB CYS A 24 0.713 -3.474 3.705 1.00 0.00 C ATOM 352 SG CYS A 24 0.476 -1.849 2.941 1.00 0.00 S ATOM 0 H CYS A 24 1.410 -4.423 1.623 1.00 0.00 H new ATOM 0 HA CYS A 24 2.859 -3.076 3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.054 -4.206 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.445 -3.433 4.761 1.00 0.00 H new ATOM 357 N ASP A 25 3.701 -4.918 5.143 1.00 0.00 N ATOM 358 CA ASP A 25 4.093 -5.933 6.161 1.00 0.00 C ATOM 359 C ASP A 25 3.600 -5.509 7.545 1.00 0.00 C ATOM 360 O ASP A 25 4.338 -5.522 8.510 1.00 0.00 O ATOM 361 CB ASP A 25 5.621 -5.970 6.118 1.00 0.00 C ATOM 362 CG ASP A 25 6.089 -7.419 5.973 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.611 -8.253 6.725 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.916 -7.672 5.112 1.00 0.00 O ATOM 0 H ASP A 25 4.409 -4.213 4.936 1.00 0.00 H new ATOM 0 HA ASP A 25 3.659 -6.912 5.958 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.987 -5.373 5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.032 -5.532 7.028 1.00 0.00 H new ATOM 369 N GLY A 26 2.355 -5.132 7.649 1.00 0.00 N ATOM 370 CA GLY A 26 1.811 -4.705 8.968 1.00 0.00 C ATOM 371 C GLY A 26 0.878 -3.510 8.770 1.00 0.00 C ATOM 372 O GLY A 26 -0.239 -3.496 9.248 1.00 0.00 O ATOM 0 H GLY A 26 1.690 -5.101 6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.271 -5.529 9.435 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.626 -4.437 9.640 1.00 0.00 H new ATOM 376 N SER A 27 1.327 -2.507 8.068 1.00 0.00 N ATOM 377 CA SER A 27 0.466 -1.311 7.838 1.00 0.00 C ATOM 378 C SER A 27 0.970 -0.517 6.632 1.00 0.00 C ATOM 379 O SER A 27 0.259 -0.310 5.670 1.00 0.00 O ATOM 380 CB SER A 27 0.590 -0.484 9.118 1.00 0.00 C ATOM 381 OG SER A 27 -0.512 -0.769 9.969 1.00 0.00 O ATOM 0 H SER A 27 2.253 -2.463 7.643 1.00 0.00 H new ATOM 0 HA SER A 27 -0.568 -1.581 7.626 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.526 -0.716 9.626 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.613 0.579 8.877 1.00 0.00 H new ATOM 0 HG SER A 27 -0.692 -1.732 9.960 1.00 0.00 H new ATOM 387 N GLU A 28 2.192 -0.073 6.679 1.00 0.00 N ATOM 388 CA GLU A 28 2.752 0.710 5.538 1.00 0.00 C ATOM 389 C GLU A 28 3.186 -0.232 4.411 1.00 0.00 C ATOM 390 O GLU A 28 3.568 -1.360 4.645 1.00 0.00 O ATOM 391 CB GLU A 28 3.960 1.442 6.121 1.00 0.00 C ATOM 392 CG GLU A 28 3.521 2.263 7.333 1.00 0.00 C ATOM 393 CD GLU A 28 4.753 2.707 8.124 1.00 0.00 C ATOM 394 OE1 GLU A 28 5.790 2.896 7.511 1.00 0.00 O ATOM 395 OE2 GLU A 28 4.638 2.849 9.330 1.00 0.00 O ATOM 0 H GLU A 28 2.832 -0.217 7.460 1.00 0.00 H new ATOM 0 HA GLU A 28 2.023 1.399 5.110 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.727 0.725 6.413 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.402 2.094 5.368 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.951 3.134 7.008 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.863 1.670 7.968 1.00 0.00 H new ATOM 402 N CYS A 29 3.132 0.224 3.188 1.00 0.00 N ATOM 403 CA CYS A 29 3.545 -0.648 2.051 1.00 0.00 C ATOM 404 C CYS A 29 5.060 -0.868 2.083 1.00 0.00 C ATOM 405 O CYS A 29 5.835 0.063 1.991 1.00 0.00 O ATOM 406 CB CYS A 29 3.136 0.121 0.794 1.00 0.00 C ATOM 407 SG CYS A 29 1.536 -0.490 0.209 1.00 0.00 S ATOM 0 H CYS A 29 2.821 1.160 2.928 1.00 0.00 H new ATOM 0 HA CYS A 29 3.081 -1.633 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.073 1.187 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.891 -0.002 0.017 1.00 0.00 H new ATOM 412 N HIS A 30 5.489 -2.092 2.218 1.00 0.00 N ATOM 413 CA HIS A 30 6.953 -2.367 2.261 1.00 0.00 C ATOM 414 C HIS A 30 7.462 -2.747 0.868 1.00 0.00 C ATOM 415 O HIS A 30 6.683 -2.990 -0.032 1.00 0.00 O ATOM 416 CB HIS A 30 7.105 -3.544 3.228 1.00 0.00 C ATOM 417 CG HIS A 30 6.904 -3.062 4.638 1.00 0.00 C ATOM 418 ND1 HIS A 30 7.446 -3.722 5.729 1.00 0.00 N ATOM 419 CD2 HIS A 30 6.222 -1.986 5.152 1.00 0.00 C ATOM 420 CE1 HIS A 30 7.086 -3.043 6.834 1.00 0.00 C ATOM 421 NE2 HIS A 30 6.339 -1.977 6.538 1.00 0.00 N ATOM 0 H HIS A 30 4.890 -2.913 2.300 1.00 0.00 H new ATOM 0 HA HIS A 30 7.528 -1.498 2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.378 -4.320 2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 30 8.094 -3.990 3.122 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.678 -1.258 4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.367 -3.326 7.838 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.940 -1.301 7.189 1.00 0.00 H new ATOM 429 N PRO A 31 8.761 -2.786 0.742 1.00 0.00 N ATOM 430 CA PRO A 31 9.396 -3.144 -0.545 1.00 0.00 C ATOM 431 C PRO A 31 9.429 -4.667 -0.717 1.00 0.00 C ATOM 432 O PRO A 31 10.431 -5.236 -1.103 1.00 0.00 O ATOM 433 CB PRO A 31 10.809 -2.588 -0.410 1.00 0.00 C ATOM 434 CG PRO A 31 11.078 -2.535 1.064 1.00 0.00 C ATOM 435 CD PRO A 31 9.750 -2.492 1.782 1.00 0.00 C ATOM 0 HA PRO A 31 8.865 -2.748 -1.411 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.532 -3.226 -0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.886 -1.598 -0.859 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.652 -3.407 1.378 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.673 -1.656 1.311 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.710 -3.226 2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.574 -1.515 2.233 1.00 0.00 H new ATOM 443 N GLN A 32 8.343 -5.330 -0.427 1.00 0.00 N ATOM 444 CA GLN A 32 8.312 -6.815 -0.568 1.00 0.00 C ATOM 445 C GLN A 32 9.439 -7.447 0.253 1.00 0.00 C ATOM 446 O GLN A 32 9.232 -7.665 1.436 1.00 0.00 O ATOM 447 CB GLN A 32 8.524 -7.079 -2.058 1.00 0.00 C ATOM 448 CG GLN A 32 8.101 -8.513 -2.385 1.00 0.00 C ATOM 449 CD GLN A 32 6.582 -8.635 -2.267 1.00 0.00 C ATOM 450 OE1 GLN A 32 6.041 -8.611 -1.179 1.00 0.00 O ATOM 451 NE2 GLN A 32 5.863 -8.765 -3.348 1.00 0.00 N ATOM 452 OXT GLN A 32 10.487 -7.703 -0.314 1.00 0.00 O ATOM 0 H GLN A 32 7.475 -4.908 -0.098 1.00 0.00 H new ATOM 0 HA GLN A 32 7.376 -7.243 -0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.942 -6.373 -2.650 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.571 -6.928 -2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.421 -8.777 -3.393 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.587 -9.211 -1.703 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.315 -8.785 -4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.849 -8.846 -3.279 1.00 0.00 H new