USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 188 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 1 GLY N :NH3+ -123:sc= 0.113 (180deg=0) USER MOD Single : A 3 MET CE :methyl -125:sc= -0.0682 (180deg=-0.738) USER MOD Single : A 5 ASN : amide:sc= -0.853 K(o=-0.85,f=-3.8!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.075 -15.763 -3.689 1.00 0.00 N ATOM 2 CA GLY A 1 6.602 -15.007 -4.884 1.00 0.00 C ATOM 3 C GLY A 1 7.431 -13.739 -5.047 1.00 0.00 C ATOM 4 O GLY A 1 8.434 -13.549 -4.359 1.00 0.00 O ATOM 0 H1 GLY A 1 7.351 -16.724 -3.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.894 -15.276 -3.272 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.310 -15.816 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.688 -15.627 -5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.548 -14.753 -4.772 1.00 0.00 H new ATOM 10 N ALA A 2 7.009 -12.874 -5.963 1.00 0.00 N ATOM 11 CA ALA A 2 7.722 -11.626 -6.209 1.00 0.00 C ATOM 12 C ALA A 2 7.705 -10.743 -4.966 1.00 0.00 C ATOM 13 O ALA A 2 6.708 -10.691 -4.244 1.00 0.00 O ATOM 14 CB ALA A 2 7.075 -10.878 -7.376 1.00 0.00 C ATOM 0 H ALA A 2 6.182 -13.013 -6.544 1.00 0.00 H new ATOM 0 HA ALA A 2 8.756 -11.864 -6.457 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.613 -9.947 -7.554 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.115 -11.497 -8.272 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.035 -10.656 -7.134 1.00 0.00 H new ATOM 20 N MET A 3 8.814 -10.052 -4.721 1.00 0.00 N ATOM 21 CA MET A 3 8.918 -9.173 -3.561 1.00 0.00 C ATOM 22 C MET A 3 8.927 -7.711 -3.997 1.00 0.00 C ATOM 23 O MET A 3 9.715 -7.313 -4.855 1.00 0.00 O ATOM 24 CB MET A 3 10.198 -9.481 -2.782 1.00 0.00 C ATOM 25 CG MET A 3 10.282 -8.567 -1.558 1.00 0.00 C ATOM 26 SD MET A 3 11.785 -8.946 -0.625 1.00 0.00 S ATOM 27 CE MET A 3 11.218 -10.513 0.084 1.00 0.00 C ATOM 0 H MET A 3 9.649 -10.083 -5.306 1.00 0.00 H new ATOM 0 HA MET A 3 8.053 -9.346 -2.920 1.00 0.00 H new ATOM 0 HB2 MET A 3 10.204 -10.525 -2.470 1.00 0.00 H new ATOM 0 HB3 MET A 3 11.069 -9.333 -3.420 1.00 0.00 H new ATOM 0 HG2 MET A 3 10.289 -7.523 -1.870 1.00 0.00 H new ATOM 0 HG3 MET A 3 9.404 -8.705 -0.926 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.311 -10.476 1.169 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.175 -10.678 -0.185 1.00 0.00 H new ATOM 0 HE3 MET A 3 11.826 -11.330 -0.305 1.00 0.00 H new ATOM 37 N GLY A 4 8.044 -6.916 -3.398 1.00 0.00 N ATOM 38 CA GLY A 4 7.957 -5.498 -3.730 1.00 0.00 C ATOM 39 C GLY A 4 6.870 -4.818 -2.906 1.00 0.00 C ATOM 40 O GLY A 4 6.215 -5.454 -2.080 1.00 0.00 O ATOM 0 H GLY A 4 7.384 -7.227 -2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.917 -5.016 -3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.742 -5.380 -4.792 1.00 0.00 H new ATOM 44 N ASN A 5 6.677 -3.525 -3.139 1.00 0.00 N ATOM 45 CA ASN A 5 5.660 -2.771 -2.414 1.00 0.00 C ATOM 46 C ASN A 5 5.218 -1.547 -3.208 1.00 0.00 C ATOM 47 O ASN A 5 5.738 -1.273 -4.289 1.00 0.00 O ATOM 48 CB ASN A 5 6.201 -2.337 -1.047 1.00 0.00 C ATOM 49 CG ASN A 5 7.452 -1.475 -1.216 1.00 0.00 C ATOM 50 OD1 ASN A 5 7.715 -0.956 -2.301 1.00 0.00 O ATOM 51 ND2 ASN A 5 8.244 -1.295 -0.195 1.00 0.00 N ATOM 0 H ASN A 5 7.207 -2.980 -3.819 1.00 0.00 H new ATOM 0 HA ASN A 5 4.795 -3.419 -2.271 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.437 -1.777 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.436 -3.216 -0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.083 -0.723 -0.295 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.024 -1.726 0.703 1.00 0.00 H new ATOM 58 N VAL A 6 4.254 -0.814 -2.664 1.00 0.00 N ATOM 59 CA VAL A 6 3.744 0.380 -3.324 1.00 0.00 C ATOM 60 C VAL A 6 3.788 1.562 -2.362 1.00 0.00 C ATOM 61 O VAL A 6 3.508 1.421 -1.176 1.00 0.00 O ATOM 62 CB VAL A 6 2.306 0.148 -3.787 1.00 0.00 C ATOM 63 CG1 VAL A 6 1.807 1.382 -4.539 1.00 0.00 C ATOM 64 CG2 VAL A 6 2.251 -1.079 -4.702 1.00 0.00 C ATOM 0 H VAL A 6 3.811 -1.025 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 6 4.368 0.598 -4.191 1.00 0.00 H new ATOM 0 HB VAL A 6 1.668 -0.026 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.781 1.217 -4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.840 2.249 -3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.443 1.562 -5.406 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.225 -1.242 -5.031 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.888 -0.914 -5.571 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.601 -1.956 -4.157 1.00 0.00 H new ATOM 74 N ASN A 7 4.156 2.727 -2.861 1.00 0.00 N ATOM 75 CA ASN A 7 4.226 3.899 -1.999 1.00 0.00 C ATOM 76 C ASN A 7 3.218 4.951 -2.435 1.00 0.00 C ATOM 77 O ASN A 7 3.485 5.744 -3.338 1.00 0.00 O ATOM 78 CB ASN A 7 5.630 4.493 -2.024 1.00 0.00 C ATOM 79 CG ASN A 7 6.665 3.396 -1.801 1.00 0.00 C ATOM 80 OD1 ASN A 7 7.520 3.164 -2.656 1.00 0.00 O ATOM 81 ND2 ASN A 7 6.642 2.704 -0.693 1.00 0.00 N ATOM 0 H ASN A 7 4.407 2.890 -3.836 1.00 0.00 H new ATOM 0 HA ASN A 7 3.988 3.585 -0.983 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.809 4.984 -2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.725 5.256 -1.251 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.333 1.970 -0.535 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.933 2.897 0.014 1.00 0.00 H new ATOM 88 N CYS A 8 2.071 4.972 -1.767 1.00 0.00 N ATOM 89 CA CYS A 8 1.049 5.955 -2.079 1.00 0.00 C ATOM 90 C CYS A 8 1.456 7.281 -1.459 1.00 0.00 C ATOM 91 O CYS A 8 2.088 7.303 -0.404 1.00 0.00 O ATOM 92 CB CYS A 8 -0.319 5.513 -1.546 1.00 0.00 C ATOM 93 SG CYS A 8 -1.599 6.591 -2.240 1.00 0.00 S ATOM 0 H CYS A 8 1.830 4.327 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 8 0.960 6.058 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.512 4.476 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.333 5.564 -0.457 1.00 0.00 H new ATOM 98 N GLY A 9 1.127 8.380 -2.120 1.00 0.00 N ATOM 99 CA GLY A 9 1.520 9.686 -1.606 1.00 0.00 C ATOM 100 C GLY A 9 0.970 9.905 -0.203 1.00 0.00 C ATOM 101 O GLY A 9 1.658 10.440 0.666 1.00 0.00 O ATOM 0 H GLY A 9 0.601 8.398 -2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.607 9.763 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.154 10.468 -2.271 1.00 0.00 H new ATOM 105 N GLY A 10 -0.265 9.482 0.016 1.00 0.00 N ATOM 106 CA GLY A 10 -0.885 9.633 1.325 1.00 0.00 C ATOM 107 C GLY A 10 -0.258 8.698 2.359 1.00 0.00 C ATOM 108 O GLY A 10 -0.057 9.084 3.511 1.00 0.00 O ATOM 0 H GLY A 10 -0.854 9.036 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.783 10.666 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.953 9.427 1.248 1.00 0.00 H new ATOM 112 N VAL A 11 0.028 7.459 1.957 1.00 0.00 N ATOM 113 CA VAL A 11 0.607 6.486 2.886 1.00 0.00 C ATOM 114 C VAL A 11 1.463 5.434 2.190 1.00 0.00 C ATOM 115 O VAL A 11 1.275 5.136 1.016 1.00 0.00 O ATOM 116 CB VAL A 11 -0.507 5.721 3.596 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.000 6.496 4.813 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.672 5.518 2.626 1.00 0.00 C ATOM 0 H VAL A 11 -0.128 7.109 1.012 1.00 0.00 H new ATOM 0 HA VAL A 11 1.225 7.064 3.573 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.117 4.758 3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.794 5.934 5.305 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.174 6.644 5.509 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.385 7.465 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.471 4.972 3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.045 6.488 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.331 4.949 1.761 1.00 0.00 H new ATOM 128 N PRO A 12 2.337 4.792 2.923 1.00 0.00 N ATOM 129 CA PRO A 12 3.137 3.679 2.381 1.00 0.00 C ATOM 130 C PRO A 12 2.268 2.433 2.452 1.00 0.00 C ATOM 131 O PRO A 12 1.765 2.093 3.522 1.00 0.00 O ATOM 132 CB PRO A 12 4.324 3.596 3.336 1.00 0.00 C ATOM 133 CG PRO A 12 3.793 4.075 4.648 1.00 0.00 C ATOM 134 CD PRO A 12 2.654 5.048 4.336 1.00 0.00 C ATOM 0 HA PRO A 12 3.470 3.797 1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.701 2.576 3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.151 4.217 2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.434 3.239 5.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.575 4.568 5.225 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.791 4.869 4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.959 6.082 4.495 1.00 0.00 H new ATOM 142 N CYS A 13 2.041 1.788 1.324 1.00 0.00 N ATOM 143 CA CYS A 13 1.166 0.620 1.320 1.00 0.00 C ATOM 144 C CYS A 13 1.739 -0.526 0.486 1.00 0.00 C ATOM 145 O CYS A 13 1.996 -0.378 -0.703 1.00 0.00 O ATOM 146 CB CYS A 13 -0.203 1.040 0.774 1.00 0.00 C ATOM 147 SG CYS A 13 -1.388 -0.297 1.038 1.00 0.00 S ATOM 0 H CYS A 13 2.436 2.040 0.418 1.00 0.00 H new ATOM 0 HA CYS A 13 1.074 0.251 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.544 1.947 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.128 1.270 -0.289 1.00 0.00 H new ATOM 152 N LYS A 14 1.927 -1.681 1.110 1.00 0.00 N ATOM 153 CA LYS A 14 2.469 -2.826 0.389 1.00 0.00 C ATOM 154 C LYS A 14 1.560 -3.205 -0.776 1.00 0.00 C ATOM 155 O LYS A 14 2.036 -3.496 -1.872 1.00 0.00 O ATOM 156 CB LYS A 14 2.616 -4.019 1.335 1.00 0.00 C ATOM 157 CG LYS A 14 3.746 -3.744 2.330 1.00 0.00 C ATOM 158 CD LYS A 14 3.894 -4.934 3.281 1.00 0.00 C ATOM 159 CE LYS A 14 5.027 -4.658 4.271 1.00 0.00 C ATOM 160 NZ LYS A 14 5.166 -5.813 5.203 1.00 0.00 N ATOM 0 H LYS A 14 1.717 -1.850 2.094 1.00 0.00 H new ATOM 0 HA LYS A 14 3.449 -2.553 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.681 -4.191 1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.830 -4.924 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.681 -3.574 1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.533 -2.837 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.960 -5.102 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.104 -5.842 2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.962 -4.496 3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.820 -3.747 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.936 -5.625 5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.276 -5.948 5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.383 -6.673 4.660 1.00 0.00 H new ATOM 174 N PHE A 15 0.254 -3.181 -0.541 1.00 0.00 N ATOM 175 CA PHE A 15 -0.705 -3.509 -1.590 1.00 0.00 C ATOM 176 C PHE A 15 -2.130 -3.262 -1.113 1.00 0.00 C ATOM 177 O PHE A 15 -2.504 -3.664 -0.013 1.00 0.00 O ATOM 178 CB PHE A 15 -0.537 -4.964 -2.021 1.00 0.00 C ATOM 179 CG PHE A 15 -1.598 -5.319 -3.035 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.451 -4.917 -4.367 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.727 -6.049 -2.643 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.432 -5.247 -5.309 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.709 -6.378 -3.586 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.562 -5.974 -4.919 1.00 0.00 C ATOM 0 H PHE A 15 -0.163 -2.940 0.358 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.513 -2.863 -2.446 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.454 -5.115 -2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.613 -5.621 -1.155 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.581 -4.352 -4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.840 -6.358 -1.614 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.317 -4.940 -6.338 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.579 -6.943 -3.285 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.321 -6.224 -5.646 1.00 0.00 H new ATOM 194 N GLY A 16 -2.925 -2.597 -1.945 1.00 0.00 N ATOM 195 CA GLY A 16 -4.309 -2.302 -1.589 1.00 0.00 C ATOM 196 C GLY A 16 -4.814 -1.081 -2.348 1.00 0.00 C ATOM 197 O GLY A 16 -4.192 -0.637 -3.313 1.00 0.00 O ATOM 0 H GLY A 16 -2.639 -2.255 -2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.939 -3.162 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.384 -2.125 -0.516 1.00 0.00 H new ATOM 201 N CYS A 17 -5.944 -0.537 -1.903 1.00 0.00 N ATOM 202 CA CYS A 17 -6.521 0.635 -2.547 1.00 0.00 C ATOM 203 C CYS A 17 -6.146 1.888 -1.764 1.00 0.00 C ATOM 204 O CYS A 17 -6.336 1.944 -0.553 1.00 0.00 O ATOM 205 CB CYS A 17 -8.055 0.501 -2.595 1.00 0.00 C ATOM 206 SG CYS A 17 -8.510 -1.001 -3.496 1.00 0.00 S ATOM 0 H CYS A 17 -6.473 -0.887 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.133 0.712 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.458 0.465 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.491 1.374 -3.081 1.00 0.00 H new ATOM 211 N CYS A 18 -5.612 2.890 -2.452 1.00 0.00 N ATOM 212 CA CYS A 18 -5.221 4.120 -1.778 1.00 0.00 C ATOM 213 C CYS A 18 -6.250 5.222 -2.029 1.00 0.00 C ATOM 214 O CYS A 18 -6.351 5.761 -3.133 1.00 0.00 O ATOM 215 CB CYS A 18 -3.842 4.567 -2.269 1.00 0.00 C ATOM 216 SG CYS A 18 -3.304 6.012 -1.325 1.00 0.00 S ATOM 0 H CYS A 18 -5.442 2.877 -3.458 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.175 3.930 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.123 3.756 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.883 4.808 -3.331 1.00 0.00 H new ATOM 221 N ARG A 19 -7.004 5.555 -0.986 1.00 0.00 N ATOM 222 CA ARG A 19 -8.019 6.596 -1.080 1.00 0.00 C ATOM 223 C ARG A 19 -8.038 7.456 0.181 1.00 0.00 C ATOM 224 O ARG A 19 -7.708 6.985 1.269 1.00 0.00 O ATOM 225 CB ARG A 19 -9.389 5.970 -1.300 1.00 0.00 C ATOM 226 CG ARG A 19 -9.420 5.409 -2.712 1.00 0.00 C ATOM 227 CD ARG A 19 -10.761 4.744 -2.990 1.00 0.00 C ATOM 228 NE ARG A 19 -10.766 4.282 -4.367 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.806 3.640 -4.896 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.877 3.400 -4.184 1.00 0.00 N ATOM 231 NH2 ARG A 19 -11.755 3.243 -6.141 1.00 0.00 N ATOM 0 H ARG A 19 -6.931 5.119 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.774 7.235 -1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.570 5.180 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.175 6.713 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.248 6.209 -3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.615 4.686 -2.840 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.918 3.908 -2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.576 5.449 -2.823 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.946 4.455 -4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.922 3.706 -3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.667 2.907 -4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.922 3.426 -6.701 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.548 2.751 -6.552 1.00 0.00 H new ATOM 245 N GLU A 20 -8.432 8.718 0.030 1.00 0.00 N ATOM 246 CA GLU A 20 -8.495 9.627 1.170 1.00 0.00 C ATOM 247 C GLU A 20 -7.185 9.605 1.952 1.00 0.00 C ATOM 248 O GLU A 20 -7.186 9.619 3.182 1.00 0.00 O ATOM 249 CB GLU A 20 -9.648 9.229 2.094 1.00 0.00 C ATOM 250 CG GLU A 20 -10.962 9.262 1.314 1.00 0.00 C ATOM 251 CD GLU A 20 -11.286 10.693 0.898 1.00 0.00 C ATOM 252 OE1 GLU A 20 -10.737 11.603 1.500 1.00 0.00 O ATOM 253 OE2 GLU A 20 -12.082 10.861 -0.011 1.00 0.00 O ATOM 0 H GLU A 20 -8.710 9.131 -0.861 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.662 10.636 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.477 8.231 2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.700 9.911 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.887 8.626 0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.769 8.861 1.928 1.00 0.00 H new ATOM 260 N ASP A 21 -6.073 9.570 1.228 1.00 0.00 N ATOM 261 CA ASP A 21 -4.759 9.545 1.859 1.00 0.00 C ATOM 262 C ASP A 21 -4.651 8.381 2.841 1.00 0.00 C ATOM 263 O ASP A 21 -3.978 8.481 3.865 1.00 0.00 O ATOM 264 CB ASP A 21 -4.510 10.861 2.598 1.00 0.00 C ATOM 265 CG ASP A 21 -4.345 11.999 1.599 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.148 11.714 0.429 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.413 13.144 2.019 1.00 0.00 O ATOM 0 H ASP A 21 -6.054 9.558 0.208 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.008 9.416 1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.342 11.073 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.616 10.777 3.216 1.00 0.00 H new ATOM 272 N ARG A 22 -5.316 7.277 2.515 1.00 0.00 N ATOM 273 CA ARG A 22 -5.287 6.091 3.368 1.00 0.00 C ATOM 274 C ARG A 22 -5.367 4.830 2.514 1.00 0.00 C ATOM 275 O ARG A 22 -6.176 4.752 1.590 1.00 0.00 O ATOM 276 CB ARG A 22 -6.463 6.120 4.348 1.00 0.00 C ATOM 277 CG ARG A 22 -6.386 4.905 5.274 1.00 0.00 C ATOM 278 CD ARG A 22 -7.482 5.001 6.337 1.00 0.00 C ATOM 279 NE ARG A 22 -7.213 6.118 7.235 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.069 6.467 8.200 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.189 5.807 8.375 1.00 0.00 N ATOM 282 NH2 ARG A 22 -7.790 7.477 8.975 1.00 0.00 N ATOM 0 H ARG A 22 -5.879 7.178 1.671 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.352 6.087 3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.439 7.039 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.406 6.115 3.801 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.504 3.987 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.406 4.859 5.750 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.452 5.134 5.859 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.531 4.072 6.905 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.348 6.647 7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.415 5.017 7.771 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.834 6.084 9.115 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.922 7.996 8.843 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.440 7.748 9.713 1.00 0.00 H new ATOM 296 N CYS A 23 -4.532 3.843 2.819 1.00 0.00 N ATOM 297 CA CYS A 23 -4.540 2.604 2.050 1.00 0.00 C ATOM 298 C CYS A 23 -5.330 1.512 2.767 1.00 0.00 C ATOM 299 O CYS A 23 -5.014 1.143 3.900 1.00 0.00 O ATOM 300 CB CYS A 23 -3.113 2.112 1.798 1.00 0.00 C ATOM 301 SG CYS A 23 -3.198 0.577 0.833 1.00 0.00 S ATOM 0 H CYS A 23 -3.852 3.874 3.579 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.022 2.818 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.541 2.867 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.599 1.938 2.744 1.00 0.00 H new ATOM 306 N ARG A 24 -6.354 0.996 2.090 1.00 0.00 N ATOM 307 CA ARG A 24 -7.189 -0.061 2.655 1.00 0.00 C ATOM 308 C ARG A 24 -6.983 -1.368 1.900 1.00 0.00 C ATOM 309 O ARG A 24 -6.967 -1.388 0.669 1.00 0.00 O ATOM 310 CB ARG A 24 -8.665 0.323 2.563 1.00 0.00 C ATOM 311 CG ARG A 24 -9.500 -0.701 3.323 1.00 0.00 C ATOM 312 CD ARG A 24 -10.981 -0.424 3.081 1.00 0.00 C ATOM 313 NE ARG A 24 -11.788 -1.249 3.966 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.121 -1.217 3.937 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.752 -0.438 3.096 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.803 -1.974 4.756 1.00 0.00 N ATOM 0 H ARG A 24 -6.625 1.292 1.152 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.902 -0.191 3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.821 1.318 2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.978 0.362 1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.248 -1.709 2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.278 -0.649 4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.196 0.630 3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.234 -0.634 2.042 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.321 -1.870 4.627 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.224 0.153 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.772 -0.422 3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.315 -2.584 5.412 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.823 -1.954 4.739 1.00 0.00 H new ATOM 330 N GLU A 25 -6.841 -2.460 2.641 1.00 0.00 N ATOM 331 CA GLU A 25 -6.658 -3.764 2.017 1.00 0.00 C ATOM 332 C GLU A 25 -7.771 -4.712 2.453 1.00 0.00 C ATOM 333 O GLU A 25 -7.550 -5.603 3.269 1.00 0.00 O ATOM 334 CB GLU A 25 -5.299 -4.350 2.411 1.00 0.00 C ATOM 335 CG GLU A 25 -5.068 -5.662 1.660 1.00 0.00 C ATOM 336 CD GLU A 25 -3.695 -6.227 2.009 1.00 0.00 C ATOM 337 OE1 GLU A 25 -3.008 -5.610 2.806 1.00 0.00 O ATOM 338 OE2 GLU A 25 -3.351 -7.269 1.475 1.00 0.00 O ATOM 0 H GLU A 25 -6.849 -2.470 3.661 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.694 -3.642 0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.505 -3.641 2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.265 -4.524 3.486 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.844 -6.382 1.921 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.139 -5.493 0.585 1.00 0.00 H new ATOM 345 N ILE A 26 -8.959 -4.505 1.882 1.00 0.00 N ATOM 346 CA ILE A 26 -10.128 -5.332 2.186 1.00 0.00 C ATOM 347 C ILE A 26 -11.384 -4.730 1.557 1.00 0.00 C ATOM 348 O ILE A 26 -11.566 -3.514 1.554 1.00 0.00 O ATOM 349 CB ILE A 26 -10.342 -5.453 3.699 1.00 0.00 C ATOM 350 CG1 ILE A 26 -11.695 -6.116 3.964 1.00 0.00 C ATOM 351 CG2 ILE A 26 -10.323 -4.064 4.338 1.00 0.00 C ATOM 352 CD1 ILE A 26 -11.779 -6.534 5.434 1.00 0.00 C ATOM 0 H ILE A 26 -9.137 -3.766 1.202 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.944 -6.323 1.772 1.00 0.00 H new ATOM 0 HB ILE A 26 -9.544 -6.057 4.131 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -12.504 -5.425 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -11.818 -6.987 3.320 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.476 -4.156 5.413 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.361 -3.589 4.147 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.119 -3.455 3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.743 -7.006 5.623 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.979 -7.239 5.658 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.675 -5.654 6.069 1.00 0.00 H new ATOM 364 N ASP A 27 -12.249 -5.593 1.039 1.00 0.00 N ATOM 365 CA ASP A 27 -13.495 -5.146 0.421 1.00 0.00 C ATOM 366 C ASP A 27 -13.242 -4.086 -0.648 1.00 0.00 C ATOM 367 O ASP A 27 -14.001 -3.124 -0.772 1.00 0.00 O ATOM 368 CB ASP A 27 -14.428 -4.574 1.492 1.00 0.00 C ATOM 369 CG ASP A 27 -15.850 -4.482 0.949 1.00 0.00 C ATOM 370 OD1 ASP A 27 -16.115 -5.096 -0.071 1.00 0.00 O ATOM 371 OD2 ASP A 27 -16.655 -3.799 1.563 1.00 0.00 O ATOM 0 H ASP A 27 -12.113 -6.604 1.033 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.959 -6.009 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -14.409 -5.207 2.379 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.082 -3.587 1.798 1.00 0.00 H new ATOM 376 N CYS A 28 -12.183 -4.269 -1.429 1.00 0.00 N ATOM 377 CA CYS A 28 -11.860 -3.323 -2.492 1.00 0.00 C ATOM 378 C CYS A 28 -11.335 -4.057 -3.722 1.00 0.00 C ATOM 379 O CYS A 28 -10.445 -4.903 -3.619 1.00 0.00 O ATOM 380 CB CYS A 28 -10.813 -2.316 -2.017 1.00 0.00 C ATOM 381 SG CYS A 28 -10.521 -1.097 -3.325 1.00 0.00 S ATOM 0 H CYS A 28 -11.539 -5.056 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 28 -12.774 -2.791 -2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.155 -1.818 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.884 -2.829 -1.768 1.00 0.00 H new ATOM 386 N ASP A 29 -11.894 -3.731 -4.882 1.00 0.00 N ATOM 387 CA ASP A 29 -11.476 -4.365 -6.129 1.00 0.00 C ATOM 388 C ASP A 29 -12.070 -3.634 -7.328 1.00 0.00 C ATOM 389 O ASP A 29 -11.957 -2.420 -7.374 1.00 0.00 O ATOM 390 CB ASP A 29 -11.919 -5.830 -6.144 1.00 0.00 C ATOM 391 CG ASP A 29 -13.435 -5.924 -6.012 1.00 0.00 C ATOM 392 OD1 ASP A 29 -14.070 -4.885 -5.940 1.00 0.00 O ATOM 393 OD2 ASP A 29 -13.937 -7.035 -5.983 1.00 0.00 O ATOM 394 OXT ASP A 29 -12.626 -4.299 -8.188 1.00 0.00 O ATOM 0 H ASP A 29 -12.633 -3.036 -4.986 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.389 -4.316 -6.194 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.597 -6.305 -7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -11.441 -6.370 -5.327 1.00 0.00 H new TER 399 ASP A 29