USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 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 15 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00258) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -168:sc= -0.687 (180deg=-1.12) USER MOD Single : A 1 GLY N :NH3+ -174:sc= 0.849 (180deg=0.668) USER MOD Single : A 4 SER OG : rot 180:sc= -0.413 USER MOD Single : A 5 LYS NZ :NH3+ 166:sc=-0.000112 (180deg=-0.135) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= -0.0969 (180deg=-0.0969) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0025) USER MOD Single : A 30 SER OG : rot -92:sc= 0.663 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.055 1.025 -2.062 1.00 0.00 N ATOM 2 CA GLY A 1 -27.645 0.218 -3.168 1.00 0.00 C ATOM 3 C GLY A 1 -26.866 -1.083 -3.319 1.00 0.00 C ATOM 4 O GLY A 1 -27.453 -2.158 -3.444 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.646 1.864 -1.891 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.012 0.449 -1.197 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.095 1.326 -2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.693 0.005 -2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.615 0.782 -4.100 1.00 0.00 H new ATOM 10 N LEU A 2 -25.541 -0.978 -3.308 1.00 0.00 N ATOM 11 CA LEU A 2 -24.689 -2.154 -3.444 1.00 0.00 C ATOM 12 C LEU A 2 -23.231 -1.786 -3.178 1.00 0.00 C ATOM 13 O LEU A 2 -22.501 -1.405 -4.093 1.00 0.00 O ATOM 14 CB LEU A 2 -24.828 -2.737 -4.856 1.00 0.00 C ATOM 15 CG LEU A 2 -24.490 -4.232 -4.841 1.00 0.00 C ATOM 16 CD1 LEU A 2 -24.575 -4.785 -6.265 1.00 0.00 C ATOM 17 CD2 LEU A 2 -23.071 -4.436 -4.302 1.00 0.00 C ATOM 0 H LEU A 2 -25.037 -0.097 -3.207 1.00 0.00 H new ATOM 0 HA LEU A 2 -25.002 -2.900 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -25.844 -2.589 -5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -24.163 -2.212 -5.542 1.00 0.00 H new ATOM 0 HG LEU A 2 -25.199 -4.756 -4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -24.335 -5.848 -6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.585 -4.644 -6.651 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -23.866 -4.258 -6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -22.835 -5.500 -4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -22.360 -3.912 -4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -23.007 -4.041 -3.288 1.00 0.00 H new ATOM 29 N TRP A 3 -22.815 -1.905 -1.922 1.00 0.00 N ATOM 30 CA TRP A 3 -21.441 -1.584 -1.549 1.00 0.00 C ATOM 31 C TRP A 3 -20.541 -2.803 -1.726 1.00 0.00 C ATOM 32 O TRP A 3 -20.250 -3.517 -0.766 1.00 0.00 O ATOM 33 CB TRP A 3 -21.391 -1.118 -0.092 1.00 0.00 C ATOM 34 CG TRP A 3 -22.256 0.089 0.074 1.00 0.00 C ATOM 35 CD1 TRP A 3 -21.821 1.370 0.037 1.00 0.00 C ATOM 36 CD2 TRP A 3 -23.694 0.152 0.302 1.00 0.00 C ATOM 37 NE1 TRP A 3 -22.900 2.215 0.229 1.00 0.00 N ATOM 38 CE2 TRP A 3 -24.076 1.512 0.397 1.00 0.00 C ATOM 39 CE3 TRP A 3 -24.695 -0.827 0.436 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -25.403 1.886 0.614 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -26.031 -0.455 0.656 1.00 0.00 C ATOM 42 CH2 TRP A 3 -26.384 0.900 0.745 1.00 0.00 C ATOM 0 H TRP A 3 -23.403 -2.219 -1.150 1.00 0.00 H new ATOM 0 HA TRP A 3 -21.084 -0.785 -2.198 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.731 -1.916 0.568 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -20.365 -0.885 0.192 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -20.799 1.682 -0.117 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -22.834 3.233 0.244 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -24.434 -1.873 0.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -25.670 2.930 0.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -26.791 -1.216 0.757 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -27.413 1.180 0.915 1.00 0.00 H new ATOM 53 N SER A 4 -20.105 -3.036 -2.960 1.00 0.00 N ATOM 54 CA SER A 4 -19.238 -4.173 -3.251 1.00 0.00 C ATOM 55 C SER A 4 -17.861 -3.971 -2.627 1.00 0.00 C ATOM 56 O SER A 4 -17.252 -4.916 -2.126 1.00 0.00 O ATOM 57 CB SER A 4 -19.095 -4.346 -4.763 1.00 0.00 C ATOM 58 OG SER A 4 -18.510 -3.175 -5.317 1.00 0.00 O ATOM 0 H SER A 4 -20.335 -2.458 -3.768 1.00 0.00 H new ATOM 0 HA SER A 4 -19.689 -5.069 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 4 -18.476 -5.215 -4.984 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.071 -4.527 -5.214 1.00 0.00 H new ATOM 0 HG SER A 4 -18.415 -3.284 -6.286 1.00 0.00 H new ATOM 64 N LYS A 5 -17.377 -2.733 -2.661 1.00 0.00 N ATOM 65 CA LYS A 5 -16.071 -2.416 -2.095 1.00 0.00 C ATOM 66 C LYS A 5 -16.001 -0.940 -1.711 1.00 0.00 C ATOM 67 O LYS A 5 -16.571 -0.525 -0.702 1.00 0.00 O ATOM 68 CB LYS A 5 -14.970 -2.743 -3.109 1.00 0.00 C ATOM 69 CG LYS A 5 -15.444 -2.373 -4.516 1.00 0.00 C ATOM 70 CD LYS A 5 -14.252 -2.373 -5.476 1.00 0.00 C ATOM 71 CE LYS A 5 -14.682 -1.792 -6.825 1.00 0.00 C ATOM 72 NZ LYS A 5 -14.782 -0.309 -6.716 1.00 0.00 N ATOM 0 H LYS A 5 -17.866 -1.938 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 5 -15.924 -3.018 -1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.061 -2.194 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.723 -3.804 -3.064 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.197 -3.084 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.915 -1.390 -4.505 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.435 -1.784 -5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.878 -3.388 -5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.961 -2.063 -7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -15.643 -2.211 -7.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.839 0.106 -7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.635 -0.057 -6.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.942 0.061 -6.227 1.00 0.00 H new ATOM 86 N ILE A 6 -15.299 -0.153 -2.522 1.00 0.00 N ATOM 87 CA ILE A 6 -15.162 1.275 -2.257 1.00 0.00 C ATOM 88 C ILE A 6 -14.542 1.509 -0.883 1.00 0.00 C ATOM 89 O ILE A 6 -13.356 1.818 -0.772 1.00 0.00 O ATOM 90 CB ILE A 6 -16.532 1.954 -2.322 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.196 1.634 -3.664 1.00 0.00 C ATOM 92 CG2 ILE A 6 -16.358 3.468 -2.191 1.00 0.00 C ATOM 93 CD1 ILE A 6 -18.663 2.067 -3.625 1.00 0.00 C ATOM 0 H ILE A 6 -14.820 -0.477 -3.362 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.508 1.704 -3.016 1.00 0.00 H new ATOM 0 HB ILE A 6 -17.158 1.587 -1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.675 2.149 -4.471 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.127 0.566 -3.870 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -17.334 3.952 -2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -15.884 3.699 -1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.733 3.834 -3.005 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -19.135 1.839 -4.581 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -19.179 1.532 -2.828 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -18.721 3.139 -3.438 1.00 0.00 H new ATOM 105 N LYS A 7 -15.350 1.356 0.160 1.00 0.00 N ATOM 106 CA LYS A 7 -14.866 1.550 1.522 1.00 0.00 C ATOM 107 C LYS A 7 -13.526 0.848 1.716 1.00 0.00 C ATOM 108 O LYS A 7 -12.529 1.478 2.073 1.00 0.00 O ATOM 109 CB LYS A 7 -15.884 0.998 2.522 1.00 0.00 C ATOM 110 CG LYS A 7 -17.264 1.592 2.228 1.00 0.00 C ATOM 111 CD LYS A 7 -18.192 1.347 3.420 1.00 0.00 C ATOM 112 CE LYS A 7 -18.268 -0.152 3.713 1.00 0.00 C ATOM 113 NZ LYS A 7 -19.454 -0.430 4.572 1.00 0.00 N ATOM 0 H LYS A 7 -16.335 1.100 0.090 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.733 2.618 1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -15.923 -0.089 2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.580 1.244 3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.177 2.661 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.682 1.139 1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.823 1.881 4.296 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.187 1.736 3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.341 -0.712 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.358 -0.482 4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -19.507 -1.449 4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -19.366 0.094 5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -20.318 -0.129 4.078 1.00 0.00 H new ATOM 127 N ALA A 8 -13.511 -0.459 1.482 1.00 0.00 N ATOM 128 CA ALA A 8 -12.290 -1.240 1.635 1.00 0.00 C ATOM 129 C ALA A 8 -11.310 -0.928 0.514 1.00 0.00 C ATOM 130 O ALA A 8 -10.094 -0.994 0.695 1.00 0.00 O ATOM 131 CB ALA A 8 -12.621 -2.732 1.621 1.00 0.00 C ATOM 0 H ALA A 8 -14.326 -0.998 1.187 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.831 -0.977 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.704 -3.309 1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.300 -2.962 2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.096 -2.990 0.675 1.00 0.00 H new ATOM 137 N ALA A 9 -11.854 -0.590 -0.643 1.00 0.00 N ATOM 138 CA ALA A 9 -11.034 -0.267 -1.805 1.00 0.00 C ATOM 139 C ALA A 9 -9.865 0.631 -1.409 1.00 0.00 C ATOM 140 O ALA A 9 -8.829 0.646 -2.073 1.00 0.00 O ATOM 141 CB ALA A 9 -11.885 0.435 -2.867 1.00 0.00 C ATOM 0 H ALA A 9 -12.859 -0.531 -0.806 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.637 -1.197 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.265 0.673 -3.731 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.699 -0.222 -3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.298 1.355 -2.453 1.00 0.00 H new ATOM 147 N GLY A 10 -10.039 1.376 -0.322 1.00 0.00 N ATOM 148 CA GLY A 10 -8.990 2.271 0.151 1.00 0.00 C ATOM 149 C GLY A 10 -7.729 1.493 0.500 1.00 0.00 C ATOM 150 O GLY A 10 -6.697 1.642 -0.153 1.00 0.00 O ATOM 0 H GLY A 10 -10.888 1.378 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.765 3.011 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.340 2.817 1.027 1.00 0.00 H new ATOM 154 N LYS A 11 -7.818 0.655 1.529 1.00 0.00 N ATOM 155 CA LYS A 11 -6.672 -0.144 1.940 1.00 0.00 C ATOM 156 C LYS A 11 -6.031 -0.789 0.718 1.00 0.00 C ATOM 157 O LYS A 11 -4.816 -0.981 0.666 1.00 0.00 O ATOM 158 CB LYS A 11 -7.111 -1.227 2.926 1.00 0.00 C ATOM 159 CG LYS A 11 -7.752 -0.571 4.154 1.00 0.00 C ATOM 160 CD LYS A 11 -7.859 -1.593 5.293 1.00 0.00 C ATOM 161 CE LYS A 11 -6.574 -1.577 6.126 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.607 -2.694 7.112 1.00 0.00 N ATOM 0 H LYS A 11 -8.661 0.514 2.086 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.945 0.505 2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.821 -1.902 2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.253 -1.828 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.155 0.283 4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.742 -0.191 3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.716 -1.359 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.027 -2.590 4.885 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.705 -1.677 5.476 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.476 -0.623 6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.734 -2.683 7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.428 -2.579 7.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.681 -3.600 6.607 1.00 0.00 H new ATOM 176 N GLU A 12 -6.862 -1.111 -0.268 1.00 0.00 N ATOM 177 CA GLU A 12 -6.380 -1.722 -1.495 1.00 0.00 C ATOM 178 C GLU A 12 -5.831 -0.653 -2.433 1.00 0.00 C ATOM 179 O GLU A 12 -4.997 -0.935 -3.292 1.00 0.00 O ATOM 180 CB GLU A 12 -7.515 -2.479 -2.186 1.00 0.00 C ATOM 181 CG GLU A 12 -7.846 -3.743 -1.390 1.00 0.00 C ATOM 182 CD GLU A 12 -6.773 -4.801 -1.622 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.798 -5.423 -2.671 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.941 -4.975 -0.745 1.00 0.00 O ATOM 0 H GLU A 12 -7.870 -0.958 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.583 -2.422 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.397 -1.843 -2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.224 -2.743 -3.203 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.912 -3.507 -0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.820 -4.128 -1.692 1.00 0.00 H new ATOM 191 N ALA A 13 -6.304 0.578 -2.256 1.00 0.00 N ATOM 192 CA ALA A 13 -5.850 1.686 -3.089 1.00 0.00 C ATOM 193 C ALA A 13 -4.576 2.295 -2.510 1.00 0.00 C ATOM 194 O ALA A 13 -3.790 2.914 -3.226 1.00 0.00 O ATOM 195 CB ALA A 13 -6.938 2.757 -3.174 1.00 0.00 C ATOM 0 H ALA A 13 -6.995 0.831 -1.550 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.640 1.306 -4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.590 3.580 -3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.839 2.326 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.161 3.129 -2.174 1.00 0.00 H new ATOM 201 N ALA A 14 -4.381 2.112 -1.207 1.00 0.00 N ATOM 202 CA ALA A 14 -3.200 2.647 -0.535 1.00 0.00 C ATOM 203 C ALA A 14 -2.081 1.610 -0.511 1.00 0.00 C ATOM 204 O ALA A 14 -0.975 1.887 -0.046 1.00 0.00 O ATOM 205 CB ALA A 14 -3.554 3.050 0.898 1.00 0.00 C ATOM 0 H ALA A 14 -5.021 1.601 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.857 3.523 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.668 3.448 1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.333 3.812 0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.913 2.177 1.443 1.00 0.00 H new ATOM 211 N LYS A 15 -2.374 0.414 -1.011 1.00 0.00 N ATOM 212 CA LYS A 15 -1.382 -0.654 -1.037 1.00 0.00 C ATOM 213 C LYS A 15 -0.204 -0.268 -1.927 1.00 0.00 C ATOM 214 O LYS A 15 0.945 -0.576 -1.615 1.00 0.00 O ATOM 215 CB LYS A 15 -2.018 -1.955 -1.542 1.00 0.00 C ATOM 216 CG LYS A 15 -2.194 -1.897 -3.062 1.00 0.00 C ATOM 217 CD LYS A 15 -3.083 -3.058 -3.517 1.00 0.00 C ATOM 218 CE LYS A 15 -3.368 -2.931 -5.014 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.171 -3.373 -5.786 1.00 0.00 N ATOM 0 H LYS A 15 -3.282 0.161 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.015 -0.810 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.391 -2.805 -1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.984 -2.107 -1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.642 -0.946 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.223 -1.954 -3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.591 -4.008 -3.310 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.018 -3.054 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.232 -3.538 -5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.613 -1.898 -5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.370 -3.303 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.361 -2.765 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.947 -4.359 -5.544 1.00 0.00 H new ATOM 233 N ALA A 16 -0.495 0.420 -3.027 1.00 0.00 N ATOM 234 CA ALA A 16 0.555 0.851 -3.941 1.00 0.00 C ATOM 235 C ALA A 16 1.608 1.620 -3.168 1.00 0.00 C ATOM 236 O ALA A 16 2.773 1.228 -3.109 1.00 0.00 O ATOM 237 CB ALA A 16 -0.036 1.752 -5.023 1.00 0.00 C ATOM 0 H ALA A 16 -1.439 0.688 -3.304 1.00 0.00 H new ATOM 0 HA ALA A 16 1.006 -0.024 -4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.754 2.071 -5.703 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.794 1.202 -5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.490 2.627 -4.559 1.00 0.00 H new ATOM 243 N ALA A 17 1.171 2.710 -2.561 1.00 0.00 N ATOM 244 CA ALA A 17 2.063 3.543 -1.766 1.00 0.00 C ATOM 245 C ALA A 17 2.816 2.683 -0.768 1.00 0.00 C ATOM 246 O ALA A 17 4.046 2.681 -0.724 1.00 0.00 O ATOM 247 CB ALA A 17 1.251 4.591 -1.009 1.00 0.00 C ATOM 0 H ALA A 17 0.207 3.040 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 17 2.772 4.037 -2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.922 5.212 -0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.711 5.217 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.539 4.094 -0.350 1.00 0.00 H new ATOM 253 N ALA A 18 2.049 1.959 0.029 1.00 0.00 N ATOM 254 CA ALA A 18 2.603 1.072 1.051 1.00 0.00 C ATOM 255 C ALA A 18 3.969 0.529 0.631 1.00 0.00 C ATOM 256 O ALA A 18 4.952 0.681 1.356 1.00 0.00 O ATOM 257 CB ALA A 18 1.642 -0.093 1.299 1.00 0.00 C ATOM 0 H ALA A 18 1.030 1.965 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 18 2.731 1.648 1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.058 -0.752 2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.681 0.294 1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.501 -0.652 0.374 1.00 0.00 H new ATOM 263 N LYS A 19 4.026 -0.099 -0.541 1.00 0.00 N ATOM 264 CA LYS A 19 5.282 -0.648 -1.032 1.00 0.00 C ATOM 265 C LYS A 19 6.180 0.472 -1.537 1.00 0.00 C ATOM 266 O LYS A 19 7.208 0.780 -0.935 1.00 0.00 O ATOM 267 CB LYS A 19 5.033 -1.646 -2.175 1.00 0.00 C ATOM 268 CG LYS A 19 3.772 -2.484 -1.902 1.00 0.00 C ATOM 269 CD LYS A 19 2.802 -2.336 -3.077 1.00 0.00 C ATOM 270 CE LYS A 19 1.594 -3.250 -2.863 1.00 0.00 C ATOM 271 NZ LYS A 19 0.765 -3.278 -4.101 1.00 0.00 N ATOM 0 H LYS A 19 3.227 -0.238 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 19 5.768 -1.167 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.921 -1.108 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.896 -2.303 -2.285 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.040 -3.532 -1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.296 -2.155 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.476 -1.300 -3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.304 -2.592 -4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.927 -4.257 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.999 -2.893 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.150 -3.727 -3.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.606 -2.306 -4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.259 -3.821 -4.838 1.00 0.00 H new ATOM 285 N ALA A 20 5.777 1.077 -2.651 1.00 0.00 N ATOM 286 CA ALA A 20 6.546 2.169 -3.243 1.00 0.00 C ATOM 287 C ALA A 20 7.108 3.085 -2.160 1.00 0.00 C ATOM 288 O ALA A 20 8.098 3.784 -2.376 1.00 0.00 O ATOM 289 CB ALA A 20 5.656 2.980 -4.187 1.00 0.00 C ATOM 0 H ALA A 20 4.928 0.832 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 20 7.377 1.739 -3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.236 3.793 -4.625 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.282 2.333 -4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.816 3.393 -3.629 1.00 0.00 H new ATOM 295 N ALA A 21 6.470 3.073 -0.993 1.00 0.00 N ATOM 296 CA ALA A 21 6.912 3.904 0.122 1.00 0.00 C ATOM 297 C ALA A 21 7.936 3.158 0.972 1.00 0.00 C ATOM 298 O ALA A 21 9.098 3.555 1.055 1.00 0.00 O ATOM 299 CB ALA A 21 5.714 4.287 0.991 1.00 0.00 C ATOM 0 H ALA A 21 5.650 2.500 -0.796 1.00 0.00 H new ATOM 0 HA ALA A 21 7.375 4.805 -0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.051 4.907 1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.993 4.843 0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.243 3.384 1.380 1.00 0.00 H new ATOM 305 N GLY A 22 7.492 2.077 1.603 1.00 0.00 N ATOM 306 CA GLY A 22 8.373 1.279 2.448 1.00 0.00 C ATOM 307 C GLY A 22 9.599 0.812 1.672 1.00 0.00 C ATOM 308 O GLY A 22 10.718 0.844 2.183 1.00 0.00 O ATOM 0 H GLY A 22 6.533 1.734 1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.686 1.867 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.830 0.415 2.832 1.00 0.00 H new ATOM 312 N LYS A 23 9.381 0.378 0.435 1.00 0.00 N ATOM 313 CA LYS A 23 10.475 -0.095 -0.407 1.00 0.00 C ATOM 314 C LYS A 23 11.703 0.797 -0.238 1.00 0.00 C ATOM 315 O LYS A 23 12.715 0.377 0.325 1.00 0.00 O ATOM 316 CB LYS A 23 10.036 -0.102 -1.876 1.00 0.00 C ATOM 317 CG LYS A 23 10.850 -1.135 -2.660 1.00 0.00 C ATOM 318 CD LYS A 23 12.341 -0.805 -2.550 1.00 0.00 C ATOM 319 CE LYS A 23 13.109 -1.521 -3.666 1.00 0.00 C ATOM 320 NZ LYS A 23 14.556 -1.583 -3.310 1.00 0.00 N ATOM 0 H LYS A 23 8.462 0.344 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 23 10.735 -1.109 -0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.973 -0.335 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.174 0.888 -2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.659 -2.135 -2.271 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.544 -1.136 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.492 0.272 -2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.721 -1.114 -1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.714 -2.527 -3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.978 -0.992 -4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.079 -2.069 -4.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.927 -0.618 -3.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 14.672 -2.105 -2.418 1.00 0.00 H new ATOM 334 N ALA A 24 11.606 2.026 -0.730 1.00 0.00 N ATOM 335 CA ALA A 24 12.715 2.969 -0.632 1.00 0.00 C ATOM 336 C ALA A 24 13.115 3.179 0.826 1.00 0.00 C ATOM 337 O ALA A 24 14.258 3.529 1.120 1.00 0.00 O ATOM 338 CB ALA A 24 12.317 4.309 -1.251 1.00 0.00 C ATOM 0 H ALA A 24 10.777 2.392 -1.198 1.00 0.00 H new ATOM 0 HA ALA A 24 13.566 2.556 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.150 5.007 -1.174 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.062 4.163 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.455 4.713 -0.721 1.00 0.00 H new ATOM 344 N ALA A 25 12.168 2.964 1.734 1.00 0.00 N ATOM 345 CA ALA A 25 12.437 3.137 3.157 1.00 0.00 C ATOM 346 C ALA A 25 13.349 2.026 3.672 1.00 0.00 C ATOM 347 O ALA A 25 14.280 2.278 4.436 1.00 0.00 O ATOM 348 CB ALA A 25 11.122 3.127 3.943 1.00 0.00 C ATOM 0 H ALA A 25 11.216 2.672 1.513 1.00 0.00 H new ATOM 0 HA ALA A 25 12.937 4.095 3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.332 3.257 5.005 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.485 3.941 3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.612 2.176 3.787 1.00 0.00 H new ATOM 354 N LEU A 26 13.073 0.797 3.250 1.00 0.00 N ATOM 355 CA LEU A 26 13.873 -0.344 3.677 1.00 0.00 C ATOM 356 C LEU A 26 15.190 -0.394 2.909 1.00 0.00 C ATOM 357 O LEU A 26 16.259 -0.547 3.502 1.00 0.00 O ATOM 358 CB LEU A 26 13.095 -1.643 3.446 1.00 0.00 C ATOM 359 CG LEU A 26 13.806 -2.809 4.149 1.00 0.00 C ATOM 360 CD1 LEU A 26 12.985 -3.267 5.359 1.00 0.00 C ATOM 361 CD2 LEU A 26 13.963 -3.982 3.176 1.00 0.00 C ATOM 0 H LEU A 26 12.307 0.566 2.617 1.00 0.00 H new ATOM 0 HA LEU A 26 14.090 -0.234 4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.079 -1.542 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.016 -1.845 2.378 1.00 0.00 H new ATOM 0 HG LEU A 26 14.789 -2.474 4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.495 -4.094 5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.875 -2.439 6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.000 -3.595 5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.468 -4.807 3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.979 -4.310 2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.554 -3.665 2.316 1.00 0.00 H new ATOM 373 N ASN A 27 15.107 -0.266 1.589 1.00 0.00 N ATOM 374 CA ASN A 27 16.301 -0.301 0.751 1.00 0.00 C ATOM 375 C ASN A 27 17.355 0.667 1.279 1.00 0.00 C ATOM 376 O ASN A 27 18.555 0.433 1.133 1.00 0.00 O ATOM 377 CB ASN A 27 15.939 0.071 -0.688 1.00 0.00 C ATOM 378 CG ASN A 27 17.093 -0.280 -1.622 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.398 -1.457 -1.818 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.755 0.675 -2.215 1.00 0.00 N ATOM 0 H ASN A 27 14.233 -0.138 1.079 1.00 0.00 H new ATOM 0 HA ASN A 27 16.709 -1.312 0.774 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.038 -0.460 -0.994 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.719 1.137 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.527 0.447 -2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.501 1.649 -2.052 1.00 0.00 H new ATOM 387 N ALA A 28 16.901 1.756 1.892 1.00 0.00 N ATOM 388 CA ALA A 28 17.816 2.752 2.437 1.00 0.00 C ATOM 389 C ALA A 28 18.771 2.113 3.441 1.00 0.00 C ATOM 390 O ALA A 28 19.989 2.256 3.331 1.00 0.00 O ATOM 391 CB ALA A 28 17.026 3.869 3.122 1.00 0.00 C ATOM 0 H ALA A 28 15.912 1.970 2.023 1.00 0.00 H new ATOM 0 HA ALA A 28 18.398 3.169 1.615 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.717 4.608 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.367 4.346 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.430 3.449 3.932 1.00 0.00 H new ATOM 397 N VAL A 29 18.209 1.410 4.419 1.00 0.00 N ATOM 398 CA VAL A 29 19.020 0.755 5.438 1.00 0.00 C ATOM 399 C VAL A 29 20.231 0.075 4.807 1.00 0.00 C ATOM 400 O VAL A 29 21.357 0.229 5.279 1.00 0.00 O ATOM 401 CB VAL A 29 18.182 -0.284 6.186 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.985 -0.835 7.366 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.901 0.373 6.707 1.00 0.00 C ATOM 0 H VAL A 29 17.203 1.280 4.527 1.00 0.00 H new ATOM 0 HA VAL A 29 19.368 1.514 6.139 1.00 0.00 H new ATOM 0 HB VAL A 29 17.925 -1.098 5.508 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.388 -1.575 7.899 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.898 -1.302 6.998 1.00 0.00 H new ATOM 0 HG13 VAL A 29 19.242 -0.021 8.043 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.304 -0.367 7.240 1.00 0.00 H new ATOM 0 HG22 VAL A 29 17.159 1.187 7.384 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.327 0.767 5.868 1.00 0.00 H new ATOM 413 N SER A 30 19.991 -0.676 3.738 1.00 0.00 N ATOM 414 CA SER A 30 21.070 -1.374 3.049 1.00 0.00 C ATOM 415 C SER A 30 22.133 -0.387 2.577 1.00 0.00 C ATOM 416 O SER A 30 23.328 -0.605 2.772 1.00 0.00 O ATOM 417 CB SER A 30 20.514 -2.141 1.849 1.00 0.00 C ATOM 418 OG SER A 30 20.247 -1.228 0.792 1.00 0.00 O ATOM 0 H SER A 30 19.066 -0.817 3.332 1.00 0.00 H new ATOM 0 HA SER A 30 21.527 -2.075 3.747 1.00 0.00 H new ATOM 0 HB2 SER A 30 21.229 -2.895 1.522 1.00 0.00 H new ATOM 0 HB3 SER A 30 19.602 -2.667 2.130 1.00 0.00 H new ATOM 0 HG SER A 30 19.320 -0.917 0.855 1.00 0.00 H new ATOM 424 N GLU A 31 21.688 0.701 1.954 1.00 0.00 N ATOM 425 CA GLU A 31 22.610 1.716 1.458 1.00 0.00 C ATOM 426 C GLU A 31 23.437 2.295 2.601 1.00 0.00 C ATOM 427 O GLU A 31 24.649 2.473 2.474 1.00 0.00 O ATOM 428 CB GLU A 31 21.828 2.838 0.771 1.00 0.00 C ATOM 429 CG GLU A 31 22.806 3.862 0.188 1.00 0.00 C ATOM 430 CD GLU A 31 22.090 4.750 -0.823 1.00 0.00 C ATOM 431 OE1 GLU A 31 21.879 4.296 -1.936 1.00 0.00 O ATOM 432 OE2 GLU A 31 21.762 5.871 -0.470 1.00 0.00 O ATOM 0 H GLU A 31 20.703 0.901 1.782 1.00 0.00 H new ATOM 0 HA GLU A 31 23.284 1.249 0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 31 21.201 2.427 -0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 31 21.162 3.322 1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 31 23.226 4.472 0.988 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.639 3.349 -0.292 1.00 0.00 H new ATOM 439 N ALA A 32 22.777 2.587 3.716 1.00 0.00 N ATOM 440 CA ALA A 32 23.462 3.146 4.875 1.00 0.00 C ATOM 441 C ALA A 32 24.732 2.356 5.180 1.00 0.00 C ATOM 442 O ALA A 32 25.838 2.792 4.862 1.00 0.00 O ATOM 443 CB ALA A 32 22.537 3.116 6.093 1.00 0.00 C ATOM 0 H ALA A 32 21.775 2.447 3.842 1.00 0.00 H new ATOM 0 HA ALA A 32 23.734 4.177 4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 32 23.056 3.535 6.955 1.00 0.00 H new ATOM 0 HB2 ALA A 32 21.643 3.705 5.886 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.251 2.086 6.308 1.00 0.00 H new ATOM 449 N VAL A 33 24.564 1.190 5.797 1.00 0.00 N ATOM 450 CA VAL A 33 25.704 0.346 6.138 1.00 0.00 C ATOM 451 C VAL A 33 26.305 -0.276 4.883 1.00 0.00 C ATOM 452 O VAL A 33 27.516 -0.485 4.806 1.00 0.00 O ATOM 453 CB VAL A 33 25.264 -0.761 7.098 1.00 0.00 C ATOM 454 CG1 VAL A 33 26.495 -1.494 7.633 1.00 0.00 C ATOM 455 CG2 VAL A 33 24.493 -0.143 8.267 1.00 0.00 C ATOM 0 H VAL A 33 23.657 0.811 6.069 1.00 0.00 H new ATOM 0 HA VAL A 33 26.460 0.966 6.620 1.00 0.00 H new ATOM 0 HB VAL A 33 24.623 -1.466 6.569 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.180 -2.282 8.317 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.047 -1.933 6.802 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.137 -0.789 8.162 1.00 0.00 H new ATOM 0 HG21 VAL A 33 24.179 -0.930 8.952 1.00 0.00 H new ATOM 0 HG22 VAL A 33 25.136 0.562 8.795 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.615 0.380 7.888 1.00 0.00 H new HETATM 465 N NH2 A 34 25.525 -0.586 3.884 1.00 0.00 N TER 468 NH2 A 34