USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=0 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 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.446 K(o=-0.45,f=-1.5!) USER MOD Single : A 21 ASN : amide:sc= -0.543 X(o=-0.54,f=-0.15) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0289 X(o=-0.029,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 1.767 3.809 -5.171 1.00 0.00 N ATOM 30 CA ASN A 3 0.537 4.479 -5.601 1.00 0.00 C ATOM 31 C ASN A 3 -0.488 4.579 -4.463 1.00 0.00 C ATOM 32 O ASN A 3 -1.356 5.428 -4.458 1.00 0.00 O ATOM 33 CB ASN A 3 -0.107 3.715 -6.775 1.00 0.00 C ATOM 34 CG ASN A 3 0.887 3.545 -7.928 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.234 4.496 -8.599 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.360 2.305 -8.092 1.00 0.00 N ATOM 0 HA ASN A 3 0.816 5.486 -5.911 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.446 2.737 -6.435 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.988 4.254 -7.125 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.054 2.115 -8.815 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.027 1.549 -7.494 1.00 0.00 H new ATOM 43 N ALA A 4 -0.370 3.625 -3.523 1.00 0.00 N ATOM 44 CA ALA A 4 -1.206 3.600 -2.329 1.00 0.00 C ATOM 45 C ALA A 4 -0.963 4.862 -1.482 1.00 0.00 C ATOM 46 O ALA A 4 -1.843 5.685 -1.279 1.00 0.00 O ATOM 47 CB ALA A 4 -0.894 2.321 -1.533 1.00 0.00 C ATOM 0 H ALA A 4 0.303 2.860 -3.576 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.259 3.594 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.513 2.290 -0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.105 1.448 -2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.158 2.318 -1.247 1.00 0.00 H new ATOM 53 N LEU A 5 0.309 4.932 -1.029 1.00 0.00 N ATOM 54 CA LEU A 5 0.705 6.013 -0.139 1.00 0.00 C ATOM 55 C LEU A 5 0.393 7.342 -0.814 1.00 0.00 C ATOM 56 O LEU A 5 -0.181 8.234 -0.218 1.00 0.00 O ATOM 57 CB LEU A 5 2.189 5.897 0.256 1.00 0.00 C ATOM 58 CG LEU A 5 2.583 6.764 1.477 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.813 6.179 2.179 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.848 8.238 1.129 1.00 0.00 C ATOM 0 H LEU A 5 1.048 4.269 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 5 0.139 5.950 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.416 4.854 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.805 6.185 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 5 1.721 6.744 2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.074 6.802 3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.590 5.168 2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.650 6.150 1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.118 8.782 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.665 8.301 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.949 8.677 0.696 1.00 0.00 H new ATOM 72 N LYS A 6 0.755 7.421 -2.104 1.00 0.00 N ATOM 73 CA LYS A 6 0.420 8.647 -2.822 1.00 0.00 C ATOM 74 C LYS A 6 -1.103 8.946 -2.801 1.00 0.00 C ATOM 75 O LYS A 6 -1.495 10.007 -2.374 1.00 0.00 O ATOM 76 CB LYS A 6 1.038 8.601 -4.224 1.00 0.00 C ATOM 77 CG LYS A 6 2.581 8.596 -4.190 1.00 0.00 C ATOM 78 CD LYS A 6 3.162 9.834 -3.470 1.00 0.00 C ATOM 79 CE LYS A 6 4.548 10.291 -3.963 1.00 0.00 C ATOM 80 NZ LYS A 6 5.690 9.674 -3.282 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.245 6.702 -2.636 1.00 0.00 H new ATOM 0 HA LYS A 6 0.859 9.501 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.686 7.710 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.693 9.461 -4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.927 7.692 -3.688 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.963 8.560 -5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.463 10.662 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.227 9.617 -2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.624 10.079 -5.029 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.618 11.373 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.575 10.045 -3.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.650 9.896 -2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.656 8.643 -3.412 1.00 0.00 H new ATOM 94 N LYS A 7 -1.898 7.936 -3.213 1.00 0.00 N ATOM 95 CA LYS A 7 -3.358 8.083 -3.303 1.00 0.00 C ATOM 96 C LYS A 7 -3.975 8.705 -2.034 1.00 0.00 C ATOM 97 O LYS A 7 -4.548 9.774 -2.063 1.00 0.00 O ATOM 98 CB LYS A 7 -4.004 6.712 -3.592 1.00 0.00 C ATOM 99 CG LYS A 7 -4.132 6.420 -5.093 1.00 0.00 C ATOM 100 CD LYS A 7 -4.802 5.069 -5.390 1.00 0.00 C ATOM 101 CE LYS A 7 -3.828 3.897 -5.520 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.527 2.652 -5.843 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.552 7.016 -3.486 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.563 8.771 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.408 5.929 -3.124 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.993 6.677 -3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.709 7.216 -5.564 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.141 6.434 -5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.514 4.848 -4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.373 5.156 -6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.095 4.116 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.277 3.775 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.837 1.878 -5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.209 2.431 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.032 2.762 -6.745 1.00 0.00 H new ATOM 116 N VAL A 8 -3.805 7.944 -0.929 1.00 0.00 N ATOM 117 CA VAL A 8 -4.338 8.386 0.359 1.00 0.00 C ATOM 118 C VAL A 8 -3.880 9.819 0.651 1.00 0.00 C ATOM 119 O VAL A 8 -4.662 10.664 1.037 1.00 0.00 O ATOM 120 CB VAL A 8 -3.949 7.402 1.497 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.439 7.162 1.653 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.524 7.835 2.853 1.00 0.00 C ATOM 0 H VAL A 8 -3.317 7.049 -0.911 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.427 8.387 0.309 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.394 6.458 1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.264 6.463 2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.039 6.746 0.728 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.941 8.107 1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.227 7.119 3.619 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.142 8.822 3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.612 7.872 2.792 1.00 0.00 H new ATOM 132 N PHE A 9 -2.557 9.988 0.424 1.00 0.00 N ATOM 133 CA PHE A 9 -1.930 11.264 0.753 1.00 0.00 C ATOM 134 C PHE A 9 -2.662 12.404 0.044 1.00 0.00 C ATOM 135 O PHE A 9 -3.189 13.297 0.676 1.00 0.00 O ATOM 136 CB PHE A 9 -0.427 11.257 0.414 1.00 0.00 C ATOM 137 CG PHE A 9 0.255 12.551 0.782 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.345 12.950 2.113 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.799 13.373 -0.202 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.985 14.135 2.457 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.439 14.557 0.137 1.00 0.00 C ATOM 142 CZ PHE A 9 1.542 14.934 1.469 1.00 0.00 C ATOM 0 H PHE A 9 -1.935 9.282 0.031 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.009 11.422 1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.057 10.433 0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.299 11.074 -0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.087 12.332 2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.722 13.086 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.049 14.434 3.493 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.857 15.185 -0.636 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.054 15.847 1.735 1.00 0.00 H new ATOM 152 N GLN A 10 -2.689 12.318 -1.289 1.00 0.00 N ATOM 153 CA GLN A 10 -3.387 13.292 -2.105 1.00 0.00 C ATOM 154 C GLN A 10 -4.887 13.311 -1.771 1.00 0.00 C ATOM 155 O GLN A 10 -5.514 14.333 -1.905 1.00 0.00 O ATOM 156 CB GLN A 10 -3.104 13.058 -3.608 1.00 0.00 C ATOM 157 CG GLN A 10 -3.618 11.714 -4.160 1.00 0.00 C ATOM 158 CD GLN A 10 -3.370 11.540 -5.666 1.00 0.00 C ATOM 159 OE1 GLN A 10 -2.442 10.887 -6.147 1.00 0.00 O ATOM 160 NE2 GLN A 10 -4.313 12.181 -6.338 1.00 0.00 N ATOM 0 H GLN A 10 -2.231 11.577 -1.820 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.005 14.286 -1.871 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.559 13.867 -4.179 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.028 13.116 -3.774 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.133 10.899 -3.623 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.687 11.634 -3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.038 12.694 -5.836 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.315 12.162 -7.358 1.00 0.00 H new ATOM 169 N GLY A 11 -5.427 12.169 -1.328 1.00 0.00 N ATOM 170 CA GLY A 11 -6.850 12.065 -1.036 1.00 0.00 C ATOM 171 C GLY A 11 -7.266 13.010 0.092 1.00 0.00 C ATOM 172 O GLY A 11 -7.876 14.047 -0.119 1.00 0.00 O ATOM 0 H GLY A 11 -4.898 11.312 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.424 12.295 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.091 11.039 -0.758 1.00 0.00 H new ATOM 176 N ILE A 12 -6.911 12.626 1.329 1.00 0.00 N ATOM 177 CA ILE A 12 -7.333 13.472 2.441 1.00 0.00 C ATOM 178 C ILE A 12 -6.775 14.896 2.274 1.00 0.00 C ATOM 179 O ILE A 12 -7.412 15.863 2.662 1.00 0.00 O ATOM 180 CB ILE A 12 -6.988 12.873 3.825 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.531 13.088 4.292 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.407 11.401 3.914 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.488 12.349 3.452 1.00 0.00 C ATOM 0 H ILE A 12 -6.371 11.795 1.570 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.421 13.523 2.411 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.581 13.449 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.308 14.155 4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.442 12.764 5.329 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.151 11.009 4.898 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.483 11.319 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.885 10.827 3.148 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.492 12.553 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.682 11.277 3.492 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.546 12.690 2.418 1.00 0.00 H new ATOM 195 N HIS A 13 -5.552 14.953 1.690 1.00 0.00 N ATOM 196 CA HIS A 13 -4.888 16.248 1.520 1.00 0.00 C ATOM 197 C HIS A 13 -5.753 17.175 0.656 1.00 0.00 C ATOM 198 O HIS A 13 -6.237 18.211 1.090 1.00 0.00 O ATOM 199 CB HIS A 13 -3.496 16.010 0.905 1.00 0.00 C ATOM 200 CG HIS A 13 -2.698 17.273 0.658 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.652 17.640 1.443 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.833 18.202 -0.367 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.175 18.771 0.889 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.868 19.136 -0.194 1.00 0.00 N ATOM 0 H HIS A 13 -5.031 14.147 1.345 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.759 16.742 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.926 15.358 1.567 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.615 15.479 -0.040 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.571 18.183 -1.155 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.329 19.320 1.276 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.702 19.957 -0.776 1.00 0.00 H new ATOM 212 N GLU A 14 -5.901 16.727 -0.596 1.00 0.00 N ATOM 213 CA GLU A 14 -6.646 17.511 -1.558 1.00 0.00 C ATOM 214 C GLU A 14 -8.088 17.728 -1.076 1.00 0.00 C ATOM 215 O GLU A 14 -8.634 18.806 -1.196 1.00 0.00 O ATOM 216 CB GLU A 14 -6.628 16.804 -2.906 1.00 0.00 C ATOM 217 CG GLU A 14 -6.931 17.772 -4.058 1.00 0.00 C ATOM 218 CD GLU A 14 -7.512 17.041 -5.268 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.025 15.939 -5.091 1.00 0.00 O ATOM 220 OE2 GLU A 14 -7.452 17.592 -6.360 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.522 15.849 -0.950 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.179 18.490 -1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.652 16.345 -3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.362 15.999 -2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.634 18.533 -3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.017 18.290 -4.349 1.00 0.00 H new ATOM 227 N ALA A 15 -8.663 16.681 -0.457 1.00 0.00 N ATOM 228 CA ALA A 15 -10.010 16.836 0.081 1.00 0.00 C ATOM 229 C ALA A 15 -10.095 18.030 1.053 1.00 0.00 C ATOM 230 O ALA A 15 -10.824 18.985 0.824 1.00 0.00 O ATOM 231 CB ALA A 15 -10.472 15.542 0.759 1.00 0.00 C ATOM 0 H ALA A 15 -8.235 15.765 -0.325 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.681 17.045 -0.752 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.479 15.678 1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.474 14.731 0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.792 15.296 1.575 1.00 0.00 H new ATOM 237 N ILE A 16 -9.318 17.937 2.150 1.00 0.00 N ATOM 238 CA ILE A 16 -9.331 19.033 3.121 1.00 0.00 C ATOM 239 C ILE A 16 -8.894 20.375 2.496 1.00 0.00 C ATOM 240 O ILE A 16 -9.199 21.436 3.016 1.00 0.00 O ATOM 241 CB ILE A 16 -8.470 18.728 4.368 1.00 0.00 C ATOM 242 CG1 ILE A 16 -6.963 18.714 4.035 1.00 0.00 C ATOM 243 CG2 ILE A 16 -8.954 17.441 5.058 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.026 18.434 5.204 1.00 0.00 C ATOM 0 H ILE A 16 -8.704 17.154 2.375 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.369 19.126 3.440 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.601 19.538 5.085 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.788 17.962 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.697 19.679 3.604 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.336 17.243 5.934 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.992 17.562 5.367 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.877 16.605 4.363 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.994 18.448 4.854 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.161 19.198 5.969 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.253 17.455 5.626 1.00 0.00 H new ATOM 256 N LYS A 17 -8.104 20.294 1.414 1.00 0.00 N ATOM 257 CA LYS A 17 -7.640 21.508 0.761 1.00 0.00 C ATOM 258 C LYS A 17 -8.740 22.131 -0.106 1.00 0.00 C ATOM 259 O LYS A 17 -8.861 23.342 -0.119 1.00 0.00 O ATOM 260 CB LYS A 17 -6.358 21.236 -0.044 1.00 0.00 C ATOM 261 CG LYS A 17 -5.080 21.103 0.810 1.00 0.00 C ATOM 262 CD LYS A 17 -4.657 22.430 1.465 1.00 0.00 C ATOM 263 CE LYS A 17 -5.130 22.567 2.919 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.680 23.911 3.141 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.785 19.423 0.989 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.395 22.238 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.493 20.319 -0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.217 22.044 -0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.244 20.356 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.267 20.737 0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.571 22.512 1.434 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.056 23.259 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.887 21.814 3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.298 22.388 3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.998 23.997 4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.946 24.622 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.486 24.066 2.502 1.00 0.00 H new ATOM 278 N LEU A 18 -9.517 21.290 -0.803 1.00 0.00 N ATOM 279 CA LEU A 18 -10.587 21.812 -1.642 1.00 0.00 C ATOM 280 C LEU A 18 -11.653 22.434 -0.745 1.00 0.00 C ATOM 281 O LEU A 18 -12.016 23.590 -0.886 1.00 0.00 O ATOM 282 CB LEU A 18 -11.206 20.687 -2.494 1.00 0.00 C ATOM 283 CG LEU A 18 -10.332 20.203 -3.666 1.00 0.00 C ATOM 284 CD1 LEU A 18 -11.022 19.045 -4.399 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.991 21.328 -4.657 1.00 0.00 C ATOM 0 H LEU A 18 -9.424 20.274 -0.800 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.182 22.565 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.421 19.837 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.160 21.035 -2.891 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.391 19.858 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.394 18.712 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.179 18.218 -3.706 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.984 19.381 -4.787 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.374 20.929 -5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.911 21.737 -5.074 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.446 22.117 -4.138 1.00 0.00 H new ATOM 297 N ILE A 19 -12.114 21.597 0.212 1.00 0.00 N ATOM 298 CA ILE A 19 -13.149 22.122 1.099 1.00 0.00 C ATOM 299 C ILE A 19 -12.674 23.425 1.750 1.00 0.00 C ATOM 300 O ILE A 19 -13.361 24.426 1.695 1.00 0.00 O ATOM 301 CB ILE A 19 -13.640 21.089 2.138 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.856 21.612 2.924 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.531 20.645 3.095 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.515 20.545 3.804 1.00 0.00 C ATOM 0 H ILE A 19 -11.811 20.637 0.376 1.00 0.00 H new ATOM 0 HA ILE A 19 -14.024 22.343 0.487 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.949 20.211 1.571 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.543 22.447 3.551 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.594 22.000 2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -12.931 19.920 3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.721 20.188 2.526 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.151 21.510 3.638 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.365 20.981 4.330 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.859 19.720 3.180 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -14.791 20.174 4.530 1.00 0.00 H new ATOM 316 N ASN A 20 -11.471 23.389 2.342 1.00 0.00 N ATOM 317 CA ASN A 20 -10.972 24.568 3.045 1.00 0.00 C ATOM 318 C ASN A 20 -10.809 25.756 2.099 1.00 0.00 C ATOM 319 O ASN A 20 -11.095 26.875 2.467 1.00 0.00 O ATOM 320 CB ASN A 20 -9.624 24.314 3.736 1.00 0.00 C ATOM 321 CG ASN A 20 -9.823 23.571 5.061 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.814 23.734 5.753 1.00 0.00 O ATOM 323 ND2 ASN A 20 -8.793 22.803 5.419 1.00 0.00 N ATOM 0 H ASN A 20 -10.847 22.582 2.347 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.721 24.795 3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.978 23.730 3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.119 25.263 3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.808 22.314 6.314 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.990 22.705 4.798 1.00 0.00 H new ATOM 330 N ASN A 21 -10.315 25.473 0.888 1.00 0.00 N ATOM 331 CA ASN A 21 -10.100 26.573 -0.053 1.00 0.00 C ATOM 332 C ASN A 21 -11.431 27.037 -0.671 1.00 0.00 C ATOM 333 O ASN A 21 -11.510 28.101 -1.249 1.00 0.00 O ATOM 334 CB ASN A 21 -9.131 26.150 -1.171 1.00 0.00 C ATOM 335 CG ASN A 21 -8.856 27.329 -2.119 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.994 28.150 -1.857 1.00 0.00 O ATOM 337 ND2 ASN A 21 -9.660 27.428 -3.182 1.00 0.00 N ATOM 0 H ASN A 21 -10.068 24.543 0.550 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.663 27.403 0.502 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.195 25.799 -0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.554 25.316 -1.731 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.568 28.219 -3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.366 26.713 -3.356 1.00 0.00 H new ATOM 344 N HIS A 22 -12.459 26.193 -0.570 1.00 0.00 N ATOM 345 CA HIS A 22 -13.748 26.537 -1.158 1.00 0.00 C ATOM 346 C HIS A 22 -14.551 27.393 -0.170 1.00 0.00 C ATOM 347 O HIS A 22 -15.233 28.325 -0.541 1.00 0.00 O ATOM 348 CB HIS A 22 -14.480 25.230 -1.506 1.00 0.00 C ATOM 349 CG HIS A 22 -15.901 25.495 -1.973 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.989 24.887 -1.432 1.00 0.00 N ATOM 351 CD2 HIS A 22 -16.335 26.353 -2.983 1.00 0.00 C ATOM 352 CE1 HIS A 22 -18.040 25.377 -2.109 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.688 26.259 -3.055 1.00 0.00 N ATOM 0 H HIS A 22 -12.425 25.289 -0.098 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.620 27.122 -2.069 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.932 24.702 -2.286 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.499 24.578 -0.632 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.707 26.980 -3.598 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -19.062 25.090 -1.912 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -18.307 26.756 -3.695 1.00 0.00 H new ATOM 361 N VAL A 23 -14.450 26.978 1.103 1.00 0.00 N ATOM 362 CA VAL A 23 -15.194 27.686 2.138 1.00 0.00 C ATOM 363 C VAL A 23 -14.411 28.904 2.665 1.00 0.00 C ATOM 364 O VAL A 23 -14.903 29.612 3.530 1.00 0.00 O ATOM 365 CB VAL A 23 -15.487 26.739 3.323 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.230 25.468 2.888 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.216 26.392 4.119 1.00 0.00 C ATOM 0 H VAL A 23 -13.886 26.191 1.424 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.125 28.032 1.689 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.151 27.289 3.989 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.411 24.837 3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.182 25.741 2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.625 24.923 2.164 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.473 25.724 4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.499 25.900 3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.776 27.306 4.518 1.00 0.00 H new ATOM 377 N GLN A 24 -13.152 29.022 2.205 1.00 0.00 N ATOM 378 CA GLN A 24 -12.329 30.163 2.569 1.00 0.00 C ATOM 379 C GLN A 24 -12.680 31.339 1.651 1.00 0.00 C ATOM 380 CB GLN A 24 -10.830 29.832 2.406 1.00 0.00 C ATOM 381 CG GLN A 24 -9.950 31.089 2.532 1.00 0.00 C ATOM 382 CD GLN A 24 -8.454 30.809 2.628 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.840 30.092 1.851 1.00 0.00 O ATOM 384 NE2 GLN A 24 -7.861 31.398 3.659 1.00 0.00 N ATOM 0 H GLN A 24 -12.698 28.346 1.590 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.521 30.417 3.612 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.534 29.104 3.161 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.664 29.368 1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.132 31.732 1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.260 31.646 3.416 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.402 31.990 4.289 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.864 31.258 3.822 1.00 0.00 H new