USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -4.3 K(o=-4.3,f=-7.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.181 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.15) USER MOD Single : A 14 GLN : amide:sc= -0.453 K(o=-0.45,f=-2.4) USER MOD Single : A 18 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.6!) USER MOD Single : A 19 GLN : amide:sc= -0.0627 X(o=-0.063,f=-0.063) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.758 12.520 -4.718 1.00 0.00 N ATOM 2 CA ARG A 1 0.731 11.511 -4.350 1.00 0.00 C ATOM 3 C ARG A 1 -0.666 11.973 -4.755 1.00 0.00 C ATOM 4 O ARG A 1 -1.326 12.705 -4.018 1.00 0.00 O ATOM 5 CB ARG A 1 0.788 11.281 -2.839 1.00 0.00 C ATOM 6 CG ARG A 1 0.901 9.815 -2.450 1.00 0.00 C ATOM 7 CD ARG A 1 2.329 9.438 -2.099 1.00 0.00 C ATOM 8 NE ARG A 1 2.599 8.025 -2.344 1.00 0.00 N ATOM 9 CZ ARG A 1 3.609 7.363 -1.790 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.433 7.984 -0.956 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.793 6.080 -2.067 1.00 0.00 N ATOM 0 H1 ARG A 1 2.698 12.179 -4.431 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.744 12.670 -5.747 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.552 13.417 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 1 0.940 10.582 -4.881 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.640 11.824 -2.429 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.108 11.702 -2.382 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.251 9.613 -1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.551 9.192 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.019 10.045 -2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.516 9.666 -1.050 1.00 0.00 H new ATOM 0 HE ARG A 1 1.978 7.518 -2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.291 8.971 -0.740 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.208 7.475 -0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.159 5.600 -2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.569 5.572 -1.641 1.00 0.00 H new ATOM 27 N PRO A 2 -1.133 11.547 -5.938 1.00 0.00 N ATOM 28 CA PRO A 2 -2.454 11.914 -6.442 1.00 0.00 C ATOM 29 C PRO A 2 -3.558 11.058 -5.833 1.00 0.00 C ATOM 30 O PRO A 2 -3.307 9.950 -5.360 1.00 0.00 O ATOM 31 CB PRO A 2 -2.331 11.641 -7.938 1.00 0.00 C ATOM 32 CG PRO A 2 -1.375 10.501 -8.026 1.00 0.00 C ATOM 33 CD PRO A 2 -0.409 10.670 -6.879 1.00 0.00 C ATOM 0 HA PRO A 2 -2.724 12.941 -6.198 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.296 11.386 -8.377 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.959 12.515 -8.473 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.899 9.548 -7.956 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.850 10.507 -8.981 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.159 9.713 -6.422 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.527 11.121 -7.207 1.00 0.00 H new ATOM 41 N GLU A 3 -4.781 11.576 -5.851 1.00 0.00 N ATOM 42 CA GLU A 3 -5.920 10.854 -5.303 1.00 0.00 C ATOM 43 C GLU A 3 -6.544 9.939 -6.354 1.00 0.00 C ATOM 44 O GLU A 3 -7.289 9.016 -6.022 1.00 0.00 O ATOM 45 CB GLU A 3 -6.971 11.834 -4.778 1.00 0.00 C ATOM 46 CG GLU A 3 -6.973 11.969 -3.266 1.00 0.00 C ATOM 47 CD GLU A 3 -7.542 13.294 -2.799 1.00 0.00 C ATOM 48 OE1 GLU A 3 -6.763 14.263 -2.674 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.765 13.363 -2.560 1.00 0.00 O ATOM 0 H GLU A 3 -5.008 12.492 -6.239 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.562 10.239 -4.477 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.796 12.814 -5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.957 11.507 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.555 11.155 -2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.954 11.865 -2.894 1.00 0.00 H new ATOM 56 N CYS A 4 -6.247 10.206 -7.625 1.00 0.00 N ATOM 57 CA CYS A 4 -6.791 9.410 -8.717 1.00 0.00 C ATOM 58 C CYS A 4 -5.793 9.294 -9.867 1.00 0.00 C ATOM 59 O CYS A 4 -4.908 10.136 -10.026 1.00 0.00 O ATOM 60 CB CYS A 4 -8.097 10.039 -9.214 1.00 0.00 C ATOM 61 SG CYS A 4 -8.720 9.365 -10.790 1.00 0.00 S ATOM 0 H CYS A 4 -5.634 10.966 -7.920 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.990 8.406 -8.343 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.862 9.904 -8.450 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.946 11.112 -9.329 1.00 0.00 H new ATOM 66 N VAL A 5 -5.956 8.250 -10.675 1.00 0.00 N ATOM 67 CA VAL A 5 -5.089 8.019 -11.824 1.00 0.00 C ATOM 68 C VAL A 5 -5.917 7.878 -13.098 1.00 0.00 C ATOM 69 O VAL A 5 -5.932 8.772 -13.943 1.00 0.00 O ATOM 70 CB VAL A 5 -4.225 6.754 -11.636 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.361 6.504 -12.864 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.367 6.874 -10.387 1.00 0.00 C ATOM 0 H VAL A 5 -6.685 7.547 -10.553 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.428 8.881 -11.910 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.891 5.900 -11.512 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.760 5.608 -12.710 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.000 6.367 -13.737 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.703 7.358 -13.026 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.765 5.973 -10.271 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.711 7.740 -10.478 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.009 6.996 -9.515 1.00 0.00 H new ATOM 82 N LEU A 6 -6.611 6.750 -13.221 1.00 0.00 N ATOM 83 CA LEU A 6 -7.449 6.484 -14.378 1.00 0.00 C ATOM 84 C LEU A 6 -8.898 6.877 -14.097 1.00 0.00 C ATOM 85 O LEU A 6 -9.315 6.961 -12.945 1.00 0.00 O ATOM 86 CB LEU A 6 -7.367 5.002 -14.727 1.00 0.00 C ATOM 87 CG LEU A 6 -7.596 4.655 -16.172 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.647 5.452 -17.023 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.376 3.170 -16.368 1.00 0.00 C ATOM 0 H LEU A 6 -6.607 6.003 -12.526 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.093 7.079 -15.219 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.383 4.634 -14.436 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.099 4.465 -14.124 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.618 4.897 -16.464 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.806 5.207 -18.073 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.825 6.516 -16.868 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.621 5.212 -16.746 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.541 2.913 -17.414 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.354 2.913 -16.088 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.074 2.613 -15.743 1.00 0.00 H new ATOM 101 N ASN A 7 -9.664 7.110 -15.152 1.00 0.00 N ATOM 102 CA ASN A 7 -11.064 7.486 -15.001 1.00 0.00 C ATOM 103 C ASN A 7 -11.851 6.360 -14.329 1.00 0.00 C ATOM 104 O ASN A 7 -12.543 6.572 -13.330 1.00 0.00 O ATOM 105 CB ASN A 7 -11.672 7.808 -16.369 1.00 0.00 C ATOM 106 CG ASN A 7 -13.167 8.050 -16.303 1.00 0.00 C ATOM 107 OD1 ASN A 7 -13.925 7.202 -15.830 1.00 0.00 O ATOM 108 ND2 ASN A 7 -13.602 9.211 -16.779 1.00 0.00 N ATOM 0 H ASN A 7 -9.343 7.046 -16.118 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.119 8.373 -14.370 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.183 8.691 -16.780 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.471 6.984 -17.054 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -14.598 9.428 -16.761 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.940 9.885 -17.162 1.00 0.00 H new ATOM 115 N SER A 8 -11.737 5.162 -14.890 1.00 0.00 N ATOM 116 CA SER A 8 -12.437 3.993 -14.367 1.00 0.00 C ATOM 117 C SER A 8 -11.952 3.605 -12.970 1.00 0.00 C ATOM 118 O SER A 8 -12.555 2.751 -12.321 1.00 0.00 O ATOM 119 CB SER A 8 -12.263 2.810 -15.320 1.00 0.00 C ATOM 120 OG SER A 8 -11.555 3.193 -16.486 1.00 0.00 O ATOM 0 H SER A 8 -11.163 4.973 -15.712 1.00 0.00 H new ATOM 0 HA SER A 8 -13.492 4.255 -14.288 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.728 2.007 -14.813 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.241 2.416 -15.598 1.00 0.00 H new ATOM 0 HG SER A 8 -11.456 2.418 -17.078 1.00 0.00 H new ATOM 126 N ASP A 9 -10.867 4.220 -12.502 1.00 0.00 N ATOM 127 CA ASP A 9 -10.340 3.901 -11.183 1.00 0.00 C ATOM 128 C ASP A 9 -11.345 4.251 -10.090 1.00 0.00 C ATOM 129 O ASP A 9 -11.342 3.643 -9.020 1.00 0.00 O ATOM 130 CB ASP A 9 -9.024 4.634 -10.930 1.00 0.00 C ATOM 131 CG ASP A 9 -7.849 3.968 -11.618 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.957 2.768 -11.946 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.822 4.645 -11.829 1.00 0.00 O ATOM 0 H ASP A 9 -10.344 4.932 -13.011 1.00 0.00 H new ATOM 0 HA ASP A 9 -10.156 2.827 -11.155 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.111 5.662 -11.280 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.836 4.678 -9.857 1.00 0.00 H new ATOM 138 N CYS A 10 -12.201 5.235 -10.355 1.00 0.00 N ATOM 139 CA CYS A 10 -13.195 5.647 -9.377 1.00 0.00 C ATOM 140 C CYS A 10 -14.555 5.026 -9.692 1.00 0.00 C ATOM 141 O CYS A 10 -14.698 4.280 -10.660 1.00 0.00 O ATOM 142 CB CYS A 10 -13.314 7.170 -9.347 1.00 0.00 C ATOM 143 SG CYS A 10 -11.791 8.069 -9.789 1.00 0.00 S ATOM 0 H CYS A 10 -12.224 5.756 -11.232 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.871 5.297 -8.397 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.108 7.471 -10.031 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -13.622 7.476 -8.347 1.00 0.00 H new ATOM 148 N PRO A 11 -15.572 5.324 -8.868 1.00 0.00 N ATOM 149 CA PRO A 11 -16.918 4.801 -9.040 1.00 0.00 C ATOM 150 C PRO A 11 -17.810 5.743 -9.843 1.00 0.00 C ATOM 151 O PRO A 11 -17.350 6.762 -10.356 1.00 0.00 O ATOM 152 CB PRO A 11 -17.401 4.710 -7.598 1.00 0.00 C ATOM 153 CG PRO A 11 -16.742 5.866 -6.909 1.00 0.00 C ATOM 154 CD PRO A 11 -15.491 6.193 -7.685 1.00 0.00 C ATOM 0 HA PRO A 11 -16.942 3.861 -9.592 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.487 4.779 -7.538 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.116 3.761 -7.143 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.410 6.726 -6.876 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.499 5.612 -5.877 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -15.458 7.246 -7.964 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.594 5.990 -7.101 1.00 0.00 H new ATOM 162 N SER A 12 -19.090 5.399 -9.941 1.00 0.00 N ATOM 163 CA SER A 12 -20.055 6.216 -10.674 1.00 0.00 C ATOM 164 C SER A 12 -19.489 6.681 -12.014 1.00 0.00 C ATOM 165 O SER A 12 -19.865 7.736 -12.524 1.00 0.00 O ATOM 166 CB SER A 12 -20.463 7.428 -9.833 1.00 0.00 C ATOM 167 OG SER A 12 -21.865 7.459 -9.629 1.00 0.00 O ATOM 0 H SER A 12 -19.486 4.558 -9.521 1.00 0.00 H new ATOM 0 HA SER A 12 -20.932 5.600 -10.873 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.953 7.395 -8.870 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.145 8.344 -10.331 1.00 0.00 H new ATOM 0 HG SER A 12 -22.100 8.242 -9.088 1.00 0.00 H new ATOM 173 N ASN A 13 -18.585 5.888 -12.579 1.00 0.00 N ATOM 174 CA ASN A 13 -17.973 6.224 -13.859 1.00 0.00 C ATOM 175 C ASN A 13 -17.389 7.633 -13.826 1.00 0.00 C ATOM 176 O ASN A 13 -17.277 8.294 -14.859 1.00 0.00 O ATOM 177 CB ASN A 13 -19.004 6.111 -14.984 1.00 0.00 C ATOM 178 CG ASN A 13 -18.360 5.989 -16.351 1.00 0.00 C ATOM 179 OD1 ASN A 13 -17.812 4.944 -16.701 1.00 0.00 O ATOM 180 ND2 ASN A 13 -18.424 7.061 -17.134 1.00 0.00 N ATOM 0 H ASN A 13 -18.261 5.011 -12.172 1.00 0.00 H new ATOM 0 HA ASN A 13 -17.163 5.519 -14.046 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -19.638 5.242 -14.806 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -19.652 6.987 -14.968 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -18.009 7.038 -18.065 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -18.888 7.907 -16.803 1.00 0.00 H new ATOM 187 N GLN A 14 -17.019 8.088 -12.633 1.00 0.00 N ATOM 188 CA GLN A 14 -16.448 9.419 -12.466 1.00 0.00 C ATOM 189 C GLN A 14 -15.241 9.611 -13.379 1.00 0.00 C ATOM 190 O GLN A 14 -14.877 8.711 -14.137 1.00 0.00 O ATOM 191 CB GLN A 14 -16.044 9.644 -11.007 1.00 0.00 C ATOM 192 CG GLN A 14 -17.229 9.788 -10.066 1.00 0.00 C ATOM 193 CD GLN A 14 -16.813 9.905 -8.614 1.00 0.00 C ATOM 194 OE1 GLN A 14 -15.667 10.234 -8.308 1.00 0.00 O ATOM 195 NE2 GLN A 14 -17.746 9.635 -7.708 1.00 0.00 N ATOM 0 H GLN A 14 -17.105 7.554 -11.768 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.207 10.151 -12.741 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -15.427 8.809 -10.676 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.428 10.541 -10.943 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.805 10.670 -10.347 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.887 8.927 -10.183 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -18.684 9.366 -8.006 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -17.525 9.697 -6.714 1.00 0.00 H new ATOM 204 N ALA A 15 -14.628 10.786 -13.306 1.00 0.00 N ATOM 205 CA ALA A 15 -13.465 11.090 -14.131 1.00 0.00 C ATOM 206 C ALA A 15 -12.255 11.439 -13.276 1.00 0.00 C ATOM 207 O ALA A 15 -12.388 11.779 -12.100 1.00 0.00 O ATOM 208 CB ALA A 15 -13.777 12.229 -15.086 1.00 0.00 C ATOM 0 H ALA A 15 -14.916 11.543 -12.685 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.224 10.198 -14.709 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.899 12.444 -15.695 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.607 11.944 -15.733 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.050 13.117 -14.516 1.00 0.00 H new ATOM 214 N CYS A 16 -11.076 11.357 -13.878 1.00 0.00 N ATOM 215 CA CYS A 16 -9.837 11.667 -13.178 1.00 0.00 C ATOM 216 C CYS A 16 -9.362 13.078 -13.510 1.00 0.00 C ATOM 217 O CYS A 16 -8.523 13.272 -14.390 1.00 0.00 O ATOM 218 CB CYS A 16 -8.754 10.651 -13.539 1.00 0.00 C ATOM 219 SG CYS A 16 -7.586 10.308 -12.186 1.00 0.00 S ATOM 0 H CYS A 16 -10.952 11.078 -14.851 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.031 11.613 -12.107 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.230 9.718 -13.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.198 11.018 -14.402 1.00 0.00 H new ATOM 224 N VAL A 17 -9.905 14.058 -12.796 1.00 0.00 N ATOM 225 CA VAL A 17 -9.542 15.453 -13.007 1.00 0.00 C ATOM 226 C VAL A 17 -8.813 16.007 -11.785 1.00 0.00 C ATOM 227 O VAL A 17 -9.163 15.693 -10.648 1.00 0.00 O ATOM 228 CB VAL A 17 -10.785 16.308 -13.312 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.871 16.006 -12.305 1.00 0.00 C ATOM 230 CG2 VAL A 17 -10.450 17.794 -13.331 1.00 0.00 C ATOM 0 H VAL A 17 -10.600 13.910 -12.064 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.875 15.498 -13.868 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.146 16.051 -14.308 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.749 16.613 -12.524 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -12.136 14.950 -12.362 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.512 16.237 -11.302 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.351 18.367 -13.549 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.058 18.091 -12.358 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.701 17.988 -14.099 1.00 0.00 H new ATOM 240 N ASN A 18 -7.793 16.821 -12.029 1.00 0.00 N ATOM 241 CA ASN A 18 -7.010 17.407 -10.948 1.00 0.00 C ATOM 242 C ASN A 18 -6.405 16.315 -10.072 1.00 0.00 C ATOM 243 O ASN A 18 -6.468 16.382 -8.844 1.00 0.00 O ATOM 244 CB ASN A 18 -7.879 18.336 -10.099 1.00 0.00 C ATOM 245 CG ASN A 18 -7.059 19.174 -9.137 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.926 18.826 -8.804 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.629 20.284 -8.684 1.00 0.00 N ATOM 0 H ASN A 18 -7.489 17.090 -12.965 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.202 17.989 -11.390 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.450 18.994 -10.754 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.599 17.742 -9.536 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.126 20.887 -8.033 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.570 20.534 -8.987 1.00 0.00 H new ATOM 254 N GLN A 19 -5.816 15.313 -10.717 1.00 0.00 N ATOM 255 CA GLN A 19 -5.191 14.203 -10.013 1.00 0.00 C ATOM 256 C GLN A 19 -6.099 13.668 -8.908 1.00 0.00 C ATOM 257 O GLN A 19 -5.627 13.254 -7.848 1.00 0.00 O ATOM 258 CB GLN A 19 -3.855 14.648 -9.431 1.00 0.00 C ATOM 259 CG GLN A 19 -2.925 15.280 -10.455 1.00 0.00 C ATOM 260 CD GLN A 19 -2.871 14.502 -11.755 1.00 0.00 C ATOM 261 OE1 GLN A 19 -3.268 15.002 -12.809 1.00 0.00 O ATOM 262 NE2 GLN A 19 -2.379 13.270 -11.687 1.00 0.00 N ATOM 0 H GLN A 19 -5.759 15.249 -11.733 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.022 13.396 -10.726 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.038 15.363 -8.629 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.358 13.787 -8.984 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.255 16.299 -10.659 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.921 15.348 -10.035 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.062 12.896 -10.793 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.318 12.698 -12.529 1.00 0.00 H new ATOM 271 N LYS A 20 -7.401 13.678 -9.166 1.00 0.00 N ATOM 272 CA LYS A 20 -8.376 13.193 -8.198 1.00 0.00 C ATOM 273 C LYS A 20 -9.702 12.873 -8.880 1.00 0.00 C ATOM 274 O LYS A 20 -9.978 13.355 -9.978 1.00 0.00 O ATOM 275 CB LYS A 20 -8.594 14.228 -7.095 1.00 0.00 C ATOM 276 CG LYS A 20 -9.610 13.796 -6.050 1.00 0.00 C ATOM 277 CD LYS A 20 -9.758 14.833 -4.947 1.00 0.00 C ATOM 278 CE LYS A 20 -10.516 16.058 -5.430 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.938 16.042 -4.987 1.00 0.00 N ATOM 0 H LYS A 20 -7.806 14.017 -10.039 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.984 12.279 -7.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.642 14.429 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.924 15.164 -7.546 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.576 13.632 -6.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.304 12.844 -5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.282 14.391 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.771 15.131 -4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.029 16.958 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.475 16.104 -6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.420 16.894 -5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.410 15.197 -5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.978 16.024 -3.948 1.00 0.00 H new ATOM 293 N CYS A 21 -10.518 12.053 -8.226 1.00 0.00 N ATOM 294 CA CYS A 21 -11.809 11.667 -8.771 1.00 0.00 C ATOM 295 C CYS A 21 -12.804 12.821 -8.701 1.00 0.00 C ATOM 296 O CYS A 21 -12.899 13.513 -7.687 1.00 0.00 O ATOM 297 CB CYS A 21 -12.355 10.459 -8.011 1.00 0.00 C ATOM 298 SG CYS A 21 -11.271 8.997 -8.060 1.00 0.00 S ATOM 0 H CYS A 21 -10.305 11.644 -7.316 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.670 11.403 -9.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.519 10.741 -6.971 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.327 10.191 -8.426 1.00 0.00 H new ATOM 303 N ARG A 22 -13.543 13.018 -9.786 1.00 0.00 N ATOM 304 CA ARG A 22 -14.536 14.083 -9.854 1.00 0.00 C ATOM 305 C ARG A 22 -15.442 13.895 -11.064 1.00 0.00 C ATOM 306 O ARG A 22 -14.996 13.447 -12.122 1.00 0.00 O ATOM 307 CB ARG A 22 -13.848 15.449 -9.920 1.00 0.00 C ATOM 308 CG ARG A 22 -14.217 16.373 -8.770 1.00 0.00 C ATOM 309 CD ARG A 22 -14.101 17.835 -9.168 1.00 0.00 C ATOM 310 NE ARG A 22 -14.146 18.723 -8.010 1.00 0.00 N ATOM 311 CZ ARG A 22 -14.204 20.046 -8.101 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.232 20.632 -9.291 1.00 0.00 N ATOM 313 NH2 ARG A 22 -14.238 20.788 -7.002 1.00 0.00 N ATOM 0 H ARG A 22 -13.473 12.453 -10.632 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.147 14.039 -8.952 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.768 15.303 -9.925 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.109 15.933 -10.861 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.237 16.163 -8.447 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.565 16.174 -7.919 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.167 17.991 -9.708 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.911 18.090 -9.852 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.132 18.304 -7.080 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.209 20.066 -10.139 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.277 21.649 -9.358 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.220 20.342 -6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.283 21.804 -7.074 1.00 0.00 H new ATOM 327 N ASP A 23 -16.717 14.235 -10.904 1.00 0.00 N ATOM 328 CA ASP A 23 -17.685 14.099 -11.983 1.00 0.00 C ATOM 329 C ASP A 23 -17.171 14.760 -13.262 1.00 0.00 C ATOM 330 O ASP A 23 -16.644 15.872 -13.224 1.00 0.00 O ATOM 331 CB ASP A 23 -19.021 14.717 -11.570 1.00 0.00 C ATOM 332 CG ASP A 23 -18.851 16.001 -10.781 1.00 0.00 C ATOM 333 OD1 ASP A 23 -18.714 15.923 -9.541 1.00 0.00 O ATOM 334 OD2 ASP A 23 -18.854 17.084 -11.402 1.00 0.00 O ATOM 0 H ASP A 23 -17.103 14.607 -10.036 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.830 13.037 -12.182 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.615 14.919 -12.462 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.580 13.998 -10.971 1.00 0.00 H new ATOM 339 N PRO A 24 -17.316 14.083 -14.415 1.00 0.00 N ATOM 340 CA PRO A 24 -16.861 14.616 -15.704 1.00 0.00 C ATOM 341 C PRO A 24 -17.455 15.986 -16.006 1.00 0.00 C ATOM 342 O PRO A 24 -18.696 16.114 -15.964 1.00 0.00 O ATOM 343 CB PRO A 24 -17.358 13.584 -16.719 1.00 0.00 C ATOM 344 CG PRO A 24 -17.519 12.326 -15.937 1.00 0.00 C ATOM 345 CD PRO A 24 -17.933 12.752 -14.557 1.00 0.00 C ATOM 346 OXT PRO A 24 -16.673 16.921 -16.282 1.00 0.00 O ATOM 0 HA PRO A 24 -15.781 14.762 -15.722 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.302 13.894 -17.168 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.645 13.455 -17.533 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.271 11.679 -16.388 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.587 11.761 -15.909 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.018 12.799 -14.459 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.573 12.058 -13.797 1.00 0.00 H new