USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 337 hydrogens (10 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 NoAdj-H: B 202 TPO H2 : B 202 TPO N : B 201 SER C :(H bumps) USER MOD NoAdj-H: B 202 TPO H : B 202 TPO N : B 201 SER C :(H bumps) USER MOD NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: B 203 TYR OH : rot 63:sc= 1.46 USER MOD Set 1.2: B 205 HIS : no HE2:sc= 1.66 K(o=3.7,f=-7.4!) USER MOD Set 1.3: B 209 SER OG : rot -76:sc= 0.621 USER MOD Set 2.1: A 191 ASN : amide:sc= 0.0312 K(o=0.031,f=0.92) USER MOD Set 2.2: A 198 THR OG1 : rot -170:sc= 0 USER MOD Set 3.1: A 182 THR OG1 : rot -138:sc= 0.426 USER MOD Set 3.2: A 184 SER OG : rot -87:sc= 0.358 USER MOD Set 3.3: A 186 GLN : amide:sc= -2.34! K(o=-1.6!,f=0.16) USER MOD Single : A 179 MET CE :methyl -159:sc= -0.121 (180deg=-0.925) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0.00551 USER MOD Single : A 188 TYR OH : rot 33:sc= 0.0582 USER MOD Single : A 192 HIS : no HD1:sc= -0.65! C(o=-0.65!,f=-6.2!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 170:sc= 1.12 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0953 USER MOD Single : A 200 GLN : amide:sc= -0.994 K(o=-0.99,f=0) USER MOD Single : A 204 LYS NZ :NH3+ 173:sc= 1.22 (180deg=1.1) USER MOD Single : B 201 SER OG : rot 31:sc= 0.146 USER MOD Single : B 208 THR OG1 : rot -91:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 14.445 -0.130 -5.888 1.00 15.00 N ATOM 2 CA ASP A 170 14.259 -1.225 -4.904 1.00 15.00 C ATOM 3 C ASP A 170 13.950 -0.679 -3.510 1.00 15.00 C ATOM 4 O ASP A 170 13.003 -1.126 -2.863 1.00 15.00 O ATOM 5 CB ASP A 170 15.501 -2.135 -4.865 1.00 15.00 C ATOM 6 CG ASP A 170 16.814 -1.370 -4.771 1.00 15.00 C ATOM 7 OD1 ASP A 170 16.786 -0.128 -4.640 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 17.886 -2.005 -4.851 1.00 15.00 O ATOM 0 HA ASP A 170 13.402 -1.817 -5.226 1.00 15.00 H new ATOM 0 HB2 ASP A 170 15.421 -2.809 -4.012 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.515 -2.755 -5.761 1.00 15.00 H new ATOM 13 N VAL A 171 14.760 0.262 -3.036 1.00 15.00 N ATOM 14 CA VAL A 171 14.519 0.908 -1.745 1.00 15.00 C ATOM 15 C VAL A 171 13.454 2.015 -1.825 1.00 15.00 C ATOM 16 O VAL A 171 12.522 2.025 -1.022 1.00 15.00 O ATOM 17 CB VAL A 171 15.823 1.482 -1.145 1.00 15.00 C ATOM 18 CG1 VAL A 171 15.548 2.203 0.169 1.00 15.00 C ATOM 19 CG2 VAL A 171 16.839 0.372 -0.940 1.00 15.00 C ATOM 0 H VAL A 171 15.590 0.596 -3.525 1.00 15.00 H new ATOM 0 HA VAL A 171 14.139 0.126 -1.088 1.00 15.00 H new ATOM 0 HB VAL A 171 16.232 2.208 -1.848 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.482 2.597 0.570 1.00 15.00 H new ATOM 0 HG12 VAL A 171 14.852 3.024 -0.005 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.113 1.504 0.883 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.753 0.789 -0.517 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.431 -0.374 -0.258 1.00 15.00 H new ATOM 0 HG23 VAL A 171 17.064 -0.097 -1.898 1.00 15.00 H new ATOM 29 N PRO A 172 13.563 2.969 -2.784 1.00 15.00 N ATOM 30 CA PRO A 172 12.582 4.059 -2.920 1.00 15.00 C ATOM 31 C PRO A 172 11.186 3.558 -3.275 1.00 15.00 C ATOM 32 O PRO A 172 10.196 4.266 -3.093 1.00 15.00 O ATOM 33 CB PRO A 172 13.141 4.928 -4.051 1.00 15.00 C ATOM 34 CG PRO A 172 14.078 4.041 -4.791 1.00 15.00 C ATOM 35 CD PRO A 172 14.653 3.103 -3.771 1.00 15.00 C ATOM 0 HA PRO A 172 12.458 4.596 -1.979 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.344 5.290 -4.701 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.655 5.805 -3.658 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.558 3.492 -5.576 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.864 4.621 -5.275 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.918 2.142 -4.212 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.559 3.506 -3.318 1.00 15.00 H new ATOM 43 N LEU A 173 11.124 2.355 -3.819 1.00 15.00 N ATOM 44 CA LEU A 173 9.858 1.720 -4.135 1.00 15.00 C ATOM 45 C LEU A 173 10.020 0.207 -4.029 1.00 15.00 C ATOM 46 O LEU A 173 10.670 -0.409 -4.875 1.00 15.00 O ATOM 47 CB LEU A 173 9.384 2.130 -5.542 1.00 15.00 C ATOM 48 CG LEU A 173 7.870 2.037 -5.798 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.403 0.590 -5.868 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.099 2.794 -4.723 1.00 15.00 C ATOM 0 H LEU A 173 11.944 1.795 -4.052 1.00 15.00 H new ATOM 0 HA LEU A 173 9.098 2.047 -3.425 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.701 3.157 -5.726 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.895 1.503 -6.273 1.00 15.00 H new ATOM 0 HG LEU A 173 7.669 2.498 -6.765 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.329 0.563 -6.050 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.921 0.079 -6.679 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.624 0.090 -4.925 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.030 2.717 -4.920 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.320 2.364 -3.746 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.396 3.843 -4.733 1.00 15.00 H new ATOM 62 N PRO A 174 9.499 -0.397 -2.950 1.00 15.00 N ATOM 63 CA PRO A 174 9.509 -1.850 -2.776 1.00 15.00 C ATOM 64 C PRO A 174 8.611 -2.534 -3.810 1.00 15.00 C ATOM 65 O PRO A 174 7.454 -2.156 -3.988 1.00 15.00 O ATOM 66 CB PRO A 174 8.990 -2.057 -1.343 1.00 15.00 C ATOM 67 CG PRO A 174 9.041 -0.712 -0.698 1.00 15.00 C ATOM 68 CD PRO A 174 8.877 0.284 -1.806 1.00 15.00 C ATOM 0 HA PRO A 174 10.497 -2.287 -2.922 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.974 -2.451 -1.348 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.608 -2.774 -0.802 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.249 -0.605 0.044 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.987 -0.564 -0.178 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.828 0.512 -1.993 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.373 1.228 -1.578 1.00 15.00 H new ATOM 76 N ALA A 175 9.138 -3.561 -4.468 1.00 15.00 N ATOM 77 CA ALA A 175 8.503 -4.110 -5.668 1.00 15.00 C ATOM 78 C ALA A 175 7.500 -5.221 -5.357 1.00 15.00 C ATOM 79 O ALA A 175 6.874 -5.769 -6.265 1.00 15.00 O ATOM 80 CB ALA A 175 9.566 -4.618 -6.630 1.00 15.00 C ATOM 0 H ALA A 175 10.001 -4.031 -4.194 1.00 15.00 H new ATOM 0 HA ALA A 175 7.940 -3.299 -6.130 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.086 -5.025 -7.520 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.222 -3.795 -6.915 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.153 -5.398 -6.145 1.00 15.00 H new ATOM 86 N GLY A 176 7.338 -5.548 -4.086 1.00 15.00 N ATOM 87 CA GLY A 176 6.325 -6.518 -3.703 1.00 15.00 C ATOM 88 C GLY A 176 5.099 -5.831 -3.145 1.00 15.00 C ATOM 89 O GLY A 176 4.183 -6.478 -2.626 1.00 15.00 O ATOM 0 H GLY A 176 7.883 -5.165 -3.314 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.047 -7.119 -4.569 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.734 -7.201 -2.958 1.00 15.00 H new ATOM 93 N TRP A 177 5.083 -4.510 -3.272 1.00 15.00 N ATOM 94 CA TRP A 177 4.056 -3.682 -2.663 1.00 15.00 C ATOM 95 C TRP A 177 3.260 -2.942 -3.734 1.00 15.00 C ATOM 96 O TRP A 177 3.822 -2.419 -4.697 1.00 15.00 O ATOM 97 CB TRP A 177 4.700 -2.681 -1.696 1.00 15.00 C ATOM 98 CG TRP A 177 5.555 -3.320 -0.634 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.675 -4.075 -0.830 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.373 -3.245 0.785 1.00 15.00 C ATOM 101 NE1 TRP A 177 7.203 -4.468 0.369 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.423 -3.975 1.377 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.430 -2.634 1.614 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.554 -4.106 2.754 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.561 -2.766 2.982 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.617 -3.497 3.538 1.00 15.00 C ATOM 0 H TRP A 177 5.781 -3.986 -3.799 1.00 15.00 H new ATOM 0 HA TRP A 177 3.372 -4.324 -2.108 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.310 -1.981 -2.267 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.914 -2.100 -1.214 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.087 -4.327 -1.796 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.041 -5.036 0.491 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.612 -2.068 1.192 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.367 -4.669 3.188 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.837 -2.298 3.633 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.692 -3.581 4.612 1.00 15.00 H new ATOM 117 N GLU A 178 1.953 -2.901 -3.547 1.00 15.00 N ATOM 118 CA GLU A 178 1.051 -2.253 -4.487 1.00 15.00 C ATOM 119 C GLU A 178 0.765 -0.819 -4.049 1.00 15.00 C ATOM 120 O GLU A 178 0.497 -0.569 -2.872 1.00 15.00 O ATOM 121 CB GLU A 178 -0.254 -3.055 -4.567 1.00 15.00 C ATOM 122 CG GLU A 178 -1.291 -2.460 -5.503 1.00 15.00 C ATOM 123 CD GLU A 178 -2.485 -3.370 -5.685 1.00 15.00 C ATOM 124 OE1 GLU A 178 -2.411 -4.283 -6.534 1.00 15.00 O1- ATOM 125 OE2 GLU A 178 -3.491 -3.194 -4.973 1.00 15.00 O ATOM 0 H GLU A 178 1.486 -3.315 -2.740 1.00 15.00 H new ATOM 0 HA GLU A 178 1.518 -2.221 -5.471 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.025 -4.069 -4.894 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.683 -3.131 -3.568 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.625 -1.500 -5.110 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.833 -2.265 -6.473 1.00 15.00 H new ATOM 132 N MET A 179 0.788 0.115 -4.999 1.00 15.00 N ATOM 133 CA MET A 179 0.465 1.503 -4.691 1.00 15.00 C ATOM 134 C MET A 179 -1.021 1.731 -4.860 1.00 15.00 C ATOM 135 O MET A 179 -1.494 2.006 -5.964 1.00 15.00 O ATOM 136 CB MET A 179 1.182 2.502 -5.606 1.00 15.00 C ATOM 137 CG MET A 179 2.692 2.418 -5.622 1.00 15.00 C ATOM 138 SD MET A 179 3.457 3.016 -4.106 1.00 15.00 S ATOM 139 CE MET A 179 3.095 4.768 -4.217 1.00 15.00 C ATOM 0 H MET A 179 1.024 -0.063 -5.975 1.00 15.00 H new ATOM 0 HA MET A 179 0.792 1.670 -3.665 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.819 2.358 -6.624 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.897 3.510 -5.305 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.989 1.382 -5.786 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.072 2.996 -6.464 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.790 5.324 -3.587 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.201 5.097 -5.251 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.074 4.951 -3.881 1.00 15.00 H new ATOM 149 N ALA A 180 -1.763 1.582 -3.786 1.00 15.00 N ATOM 150 CA ALA A 180 -3.177 1.866 -3.825 1.00 15.00 C ATOM 151 C ALA A 180 -3.416 3.289 -3.354 1.00 15.00 C ATOM 152 O ALA A 180 -3.572 3.556 -2.161 1.00 15.00 O ATOM 153 CB ALA A 180 -3.946 0.859 -2.997 1.00 15.00 C ATOM 0 H ALA A 180 -1.413 1.268 -2.881 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.541 1.779 -4.849 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.010 1.090 -3.039 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.776 -0.143 -3.392 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.606 0.903 -1.962 1.00 15.00 H new ATOM 159 N LYS A 181 -3.394 4.203 -4.308 1.00 15.00 N ATOM 160 CA LYS A 181 -3.522 5.620 -4.019 1.00 15.00 C ATOM 161 C LYS A 181 -4.924 6.104 -4.378 1.00 15.00 C ATOM 162 O LYS A 181 -5.339 6.018 -5.539 1.00 15.00 O ATOM 163 CB LYS A 181 -2.479 6.416 -4.815 1.00 15.00 C ATOM 164 CG LYS A 181 -1.038 5.929 -4.652 1.00 15.00 C ATOM 165 CD LYS A 181 -0.068 6.836 -5.393 1.00 15.00 C ATOM 166 CE LYS A 181 -0.433 6.953 -6.865 1.00 15.00 C ATOM 167 NZ LYS A 181 0.548 7.776 -7.617 1.00 15.00 N1+ ATOM 0 H LYS A 181 -3.288 3.986 -5.299 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.353 5.777 -2.954 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.743 6.378 -5.872 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.531 7.461 -4.511 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.778 5.900 -3.594 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.950 4.910 -5.030 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.071 7.826 -4.936 1.00 15.00 H new ATOM 0 HD3 LYS A 181 0.945 6.444 -5.298 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.485 5.958 -7.306 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -1.425 7.395 -6.959 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.262 7.830 -8.616 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.580 8.734 -7.213 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 1.490 7.341 -7.550 1.00 15.00 H new ATOM 181 N THR A 182 -5.660 6.592 -3.390 1.00 15.00 N ATOM 182 CA THR A 182 -6.994 7.115 -3.630 1.00 15.00 C ATOM 183 C THR A 182 -7.012 8.636 -3.514 1.00 15.00 C ATOM 184 O THR A 182 -6.344 9.216 -2.649 1.00 15.00 O ATOM 185 CB THR A 182 -8.030 6.510 -2.659 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.629 6.739 -1.305 1.00 15.00 O ATOM 187 CG2 THR A 182 -8.194 5.017 -2.900 1.00 15.00 C ATOM 0 H THR A 182 -5.356 6.636 -2.417 1.00 15.00 H new ATOM 0 HA THR A 182 -7.268 6.829 -4.645 1.00 15.00 H new ATOM 0 HB THR A 182 -8.988 6.998 -2.839 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.789 5.930 -0.775 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.929 4.615 -2.203 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.533 4.848 -3.922 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.238 4.517 -2.747 1.00 15.00 H new ATOM 195 N SER A 183 -7.785 9.279 -4.382 1.00 15.00 N ATOM 196 CA SER A 183 -7.892 10.730 -4.402 1.00 15.00 C ATOM 197 C SER A 183 -8.638 11.240 -3.170 1.00 15.00 C ATOM 198 O SER A 183 -8.626 12.437 -2.870 1.00 15.00 O ATOM 199 CB SER A 183 -8.573 11.195 -5.690 1.00 15.00 C ATOM 200 OG SER A 183 -9.769 10.472 -5.923 1.00 15.00 O ATOM 0 H SER A 183 -8.352 8.810 -5.088 1.00 15.00 H new ATOM 0 HA SER A 183 -6.887 11.150 -4.376 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.795 12.260 -5.624 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.894 11.063 -6.532 1.00 15.00 H new ATOM 0 HG SER A 183 -10.187 10.789 -6.751 1.00 15.00 H new ATOM 206 N SER A 184 -9.313 10.327 -2.474 1.00 15.00 N ATOM 207 CA SER A 184 -9.965 10.649 -1.212 1.00 15.00 C ATOM 208 C SER A 184 -8.932 11.079 -0.167 1.00 15.00 C ATOM 209 O SER A 184 -9.279 11.658 0.864 1.00 15.00 O ATOM 210 CB SER A 184 -10.774 9.447 -0.705 1.00 15.00 C ATOM 211 OG SER A 184 -11.384 9.720 0.550 1.00 15.00 O ATOM 0 H SER A 184 -9.421 9.356 -2.766 1.00 15.00 H new ATOM 0 HA SER A 184 -10.649 11.480 -1.380 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.541 9.190 -1.435 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.120 8.580 -0.612 1.00 15.00 H new ATOM 0 HG SER A 184 -10.756 9.507 1.272 1.00 15.00 H new ATOM 217 N GLY A 185 -7.664 10.791 -0.439 1.00 15.00 N ATOM 218 CA GLY A 185 -6.603 11.219 0.448 1.00 15.00 C ATOM 219 C GLY A 185 -5.975 10.077 1.217 1.00 15.00 C ATOM 220 O GLY A 185 -5.405 10.290 2.287 1.00 15.00 O ATOM 0 H GLY A 185 -7.354 10.269 -1.258 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.832 11.724 -0.134 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.000 11.949 1.153 1.00 15.00 H new ATOM 224 N GLN A 186 -6.057 8.867 0.681 1.00 15.00 N ATOM 225 CA GLN A 186 -5.500 7.709 1.362 1.00 15.00 C ATOM 226 C GLN A 186 -4.527 6.966 0.457 1.00 15.00 C ATOM 227 O GLN A 186 -4.828 6.671 -0.700 1.00 15.00 O ATOM 228 CB GLN A 186 -6.611 6.764 1.836 1.00 15.00 C ATOM 229 CG GLN A 186 -7.549 7.391 2.858 1.00 15.00 C ATOM 230 CD GLN A 186 -8.828 7.950 2.245 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.349 8.973 2.694 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.375 7.265 1.253 1.00 15.00 N ATOM 0 H GLN A 186 -6.500 8.664 -0.215 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.956 8.066 2.237 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.192 6.438 0.973 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.158 5.873 2.270 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.811 6.643 3.606 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.024 8.192 3.378 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.919 6.422 0.903 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.252 7.580 0.838 1.00 15.00 H new ATOM 241 N ARG A 187 -3.351 6.676 0.989 1.00 15.00 N ATOM 242 CA ARG A 187 -2.367 5.888 0.271 1.00 15.00 C ATOM 243 C ARG A 187 -1.971 4.666 1.108 1.00 15.00 C ATOM 244 O ARG A 187 -1.293 4.796 2.127 1.00 15.00 O ATOM 245 CB ARG A 187 -1.132 6.738 -0.079 1.00 15.00 C ATOM 246 CG ARG A 187 -0.443 7.376 1.122 1.00 15.00 C ATOM 247 CD ARG A 187 0.744 8.232 0.706 1.00 15.00 C ATOM 248 NE ARG A 187 1.756 7.466 -0.028 1.00 15.00 N ATOM 249 CZ ARG A 187 2.890 7.997 -0.497 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.168 9.275 -0.274 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 3.753 7.244 -1.175 1.00 15.00 N ATOM 0 H ARG A 187 -3.056 6.976 1.918 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.807 5.545 -0.665 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.412 6.111 -0.604 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.433 7.525 -0.770 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.160 7.990 1.668 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.106 6.596 1.804 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.394 9.056 0.084 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.199 8.673 1.593 1.00 15.00 H new ATOM 0 HE ARG A 187 1.586 6.473 -0.190 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.516 9.854 0.256 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.033 9.679 -0.632 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.550 6.258 -1.339 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.617 7.653 -1.531 1.00 15.00 H new ATOM 265 N TYR A 188 -2.427 3.485 0.712 1.00 15.00 N ATOM 266 CA TYR A 188 -2.104 2.278 1.448 1.00 15.00 C ATOM 267 C TYR A 188 -1.380 1.297 0.545 1.00 15.00 C ATOM 268 O TYR A 188 -1.690 1.184 -0.640 1.00 15.00 O ATOM 269 CB TYR A 188 -3.370 1.643 2.042 1.00 15.00 C ATOM 270 CG TYR A 188 -4.394 1.190 1.022 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.251 2.102 0.416 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.514 -0.152 0.680 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.194 1.689 -0.505 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.457 -0.572 -0.240 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.294 0.353 -0.828 1.00 15.00 C ATOM 276 OH TYR A 188 -7.234 -0.061 -1.744 1.00 15.00 O ATOM 0 H TYR A 188 -3.016 3.341 -0.108 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.445 2.541 2.276 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.079 0.786 2.649 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.840 2.363 2.712 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.178 3.149 0.669 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.860 -0.878 1.140 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.850 2.410 -0.970 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.538 -1.618 -0.497 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.363 0.638 -2.419 1.00 15.00 H new ATOM 286 N PHE A 189 -0.420 0.586 1.105 1.00 15.00 N ATOM 287 CA PHE A 189 0.375 -0.337 0.321 1.00 15.00 C ATOM 288 C PHE A 189 -0.035 -1.774 0.598 1.00 15.00 C ATOM 289 O PHE A 189 -0.132 -2.198 1.751 1.00 15.00 O ATOM 290 CB PHE A 189 1.867 -0.150 0.613 1.00 15.00 C ATOM 291 CG PHE A 189 2.370 1.238 0.327 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.963 1.908 -0.814 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.240 1.873 1.200 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.414 3.184 -1.087 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.695 3.152 0.934 1.00 15.00 C ATOM 296 CZ PHE A 189 3.283 3.807 -0.212 1.00 15.00 C ATOM 0 H PHE A 189 -0.173 0.630 2.094 1.00 15.00 H new ATOM 0 HA PHE A 189 0.196 -0.122 -0.733 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.056 -0.387 1.660 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.437 -0.863 0.017 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.283 1.426 -1.500 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.565 1.365 2.096 1.00 15.00 H new ATOM 0 HE1 PHE A 189 2.088 3.694 -1.982 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.372 3.639 1.621 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.640 4.804 -0.423 1.00 15.00 H new ATOM 306 N LEU A 190 -0.289 -2.513 -0.467 1.00 15.00 N ATOM 307 CA LEU A 190 -0.572 -3.933 -0.358 1.00 15.00 C ATOM 308 C LEU A 190 0.703 -4.756 -0.438 1.00 15.00 C ATOM 309 O LEU A 190 1.544 -4.501 -1.293 1.00 15.00 O ATOM 310 CB LEU A 190 -1.486 -4.410 -1.485 1.00 15.00 C ATOM 311 CG LEU A 190 -2.987 -4.356 -1.226 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.697 -5.254 -2.226 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.313 -4.783 0.198 1.00 15.00 C ATOM 0 H LEU A 190 -0.305 -2.152 -1.421 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.058 -4.071 0.608 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.273 -3.811 -2.371 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.220 -5.440 -1.725 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.331 -3.329 -1.348 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.772 -5.220 -2.046 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.487 -4.909 -3.238 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.342 -6.278 -2.111 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.391 -4.735 0.355 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.968 -5.804 0.360 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.814 -4.116 0.901 1.00 15.00 H new ATOM 325 N ASN A 191 0.830 -5.773 0.399 1.00 15.00 N ATOM 326 CA ASN A 191 1.867 -6.759 0.194 1.00 15.00 C ATOM 327 C ASN A 191 1.299 -7.852 -0.683 1.00 15.00 C ATOM 328 O ASN A 191 0.481 -8.649 -0.226 1.00 15.00 O ATOM 329 CB ASN A 191 2.351 -7.363 1.515 1.00 15.00 C ATOM 330 CG ASN A 191 3.246 -6.426 2.298 1.00 15.00 C ATOM 331 OD1 ASN A 191 4.463 -6.456 2.149 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.652 -5.594 3.139 1.00 15.00 N ATOM 0 H ASN A 191 0.236 -5.933 1.213 1.00 15.00 H new ATOM 0 HA ASN A 191 2.725 -6.278 -0.275 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.488 -7.628 2.126 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.892 -8.287 1.310 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.210 -4.945 3.694 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.636 -5.602 3.232 1.00 15.00 H new ATOM 339 N HIS A 192 1.705 -7.872 -1.950 1.00 15.00 N ATOM 340 CA HIS A 192 1.173 -8.845 -2.904 1.00 15.00 C ATOM 341 C HIS A 192 1.662 -10.245 -2.578 1.00 15.00 C ATOM 342 O HIS A 192 1.229 -11.226 -3.182 1.00 15.00 O ATOM 343 CB HIS A 192 1.554 -8.485 -4.341 1.00 15.00 C ATOM 344 CG HIS A 192 0.479 -7.744 -5.078 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.647 -8.360 -5.577 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.355 -6.433 -5.390 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.416 -7.464 -6.161 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.834 -6.288 -6.062 1.00 15.00 N ATOM 0 H HIS A 192 2.396 -7.231 -2.339 1.00 15.00 H new ATOM 0 HA HIS A 192 0.087 -8.820 -2.820 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.459 -7.877 -4.327 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.792 -9.399 -4.885 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.059 -5.648 -5.155 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.364 -7.661 -6.640 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -1.206 -5.411 -6.426 1.00 15.00 H new ATOM 357 N ILE A 193 2.566 -10.328 -1.620 1.00 15.00 N ATOM 358 CA ILE A 193 3.094 -11.603 -1.180 1.00 15.00 C ATOM 359 C ILE A 193 2.237 -12.157 -0.048 1.00 15.00 C ATOM 360 O ILE A 193 1.901 -13.339 -0.025 1.00 15.00 O ATOM 361 CB ILE A 193 4.559 -11.473 -0.691 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.179 -10.147 -1.158 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.390 -12.647 -1.186 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.181 -9.072 -0.093 1.00 15.00 C ATOM 0 H ILE A 193 2.951 -9.521 -1.130 1.00 15.00 H new ATOM 0 HA ILE A 193 3.073 -12.282 -2.033 1.00 15.00 H new ATOM 0 HB ILE A 193 4.554 -11.481 0.399 1.00 15.00 H new ATOM 0 HG12 ILE A 193 6.204 -10.329 -1.481 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.630 -9.785 -2.027 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.416 -12.541 -0.834 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.970 -13.577 -0.803 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.380 -12.666 -2.276 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.633 -8.164 -0.493 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.156 -8.862 0.214 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.755 -9.414 0.768 1.00 15.00 H new ATOM 376 N ASP A 194 1.845 -11.280 0.866 1.00 15.00 N ATOM 377 CA ASP A 194 1.134 -11.702 2.066 1.00 15.00 C ATOM 378 C ASP A 194 -0.376 -11.503 1.929 1.00 15.00 C ATOM 379 O ASP A 194 -1.140 -12.021 2.742 1.00 15.00 O ATOM 380 CB ASP A 194 1.672 -10.958 3.302 1.00 15.00 C ATOM 381 CG ASP A 194 1.712 -11.846 4.532 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.243 -12.975 4.439 1.00 15.00 O ATOM 383 OD2 ASP A 194 1.239 -11.414 5.601 1.00 15.00 O1- ATOM 0 H ASP A 194 2.006 -10.275 0.800 1.00 15.00 H new ATOM 0 HA ASP A 194 1.311 -12.770 2.196 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.675 -10.585 3.092 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.045 -10.090 3.503 1.00 15.00 H new ATOM 388 N GLN A 195 -0.794 -10.719 0.916 1.00 15.00 N ATOM 389 CA GLN A 195 -2.208 -10.336 0.741 1.00 15.00 C ATOM 390 C GLN A 195 -2.598 -9.451 1.916 1.00 15.00 C ATOM 391 O GLN A 195 -3.763 -9.307 2.279 1.00 15.00 O ATOM 392 CB GLN A 195 -3.099 -11.588 0.662 1.00 15.00 C ATOM 393 CG GLN A 195 -4.543 -11.311 0.271 1.00 15.00 C ATOM 394 CD GLN A 195 -5.409 -12.552 0.347 1.00 15.00 C ATOM 395 OE1 GLN A 195 -6.003 -12.848 1.385 1.00 15.00 O ATOM 396 NE2 GLN A 195 -5.489 -13.289 -0.748 1.00 15.00 N ATOM 0 H GLN A 195 -0.170 -10.338 0.205 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.345 -9.789 -0.192 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.667 -12.281 -0.060 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.088 -12.088 1.630 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.954 -10.544 0.927 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.572 -10.912 -0.743 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.982 -13.011 -1.588 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -6.058 -14.136 -0.752 1.00 15.00 H new ATOM 405 N THR A 196 -1.586 -8.800 2.449 1.00 15.00 N ATOM 406 CA THR A 196 -1.688 -8.096 3.705 1.00 15.00 C ATOM 407 C THR A 196 -1.739 -6.584 3.504 1.00 15.00 C ATOM 408 O THR A 196 -0.985 -6.022 2.703 1.00 15.00 O ATOM 409 CB THR A 196 -0.499 -8.514 4.590 1.00 15.00 C ATOM 410 OG1 THR A 196 -0.744 -9.826 5.106 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.236 -7.567 5.739 1.00 15.00 C ATOM 0 H THR A 196 -0.663 -8.745 2.018 1.00 15.00 H new ATOM 0 HA THR A 196 -2.623 -8.363 4.198 1.00 15.00 H new ATOM 0 HB THR A 196 0.390 -8.492 3.959 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.071 -10.169 5.528 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.615 -7.925 6.318 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.017 -6.573 5.349 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.117 -7.519 6.380 1.00 15.00 H new ATOM 419 N THR A 197 -2.638 -5.948 4.243 1.00 15.00 N ATOM 420 CA THR A 197 -2.863 -4.515 4.147 1.00 15.00 C ATOM 421 C THR A 197 -1.960 -3.756 5.115 1.00 15.00 C ATOM 422 O THR A 197 -1.806 -4.151 6.271 1.00 15.00 O ATOM 423 CB THR A 197 -4.341 -4.201 4.453 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.845 -5.129 5.423 1.00 15.00 O ATOM 425 CG2 THR A 197 -5.183 -4.263 3.188 1.00 15.00 C ATOM 0 H THR A 197 -3.233 -6.414 4.928 1.00 15.00 H new ATOM 0 HA THR A 197 -2.624 -4.194 3.133 1.00 15.00 H new ATOM 0 HB THR A 197 -4.402 -3.189 4.854 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.784 -4.924 5.615 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.221 -4.038 3.431 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.812 -3.533 2.468 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.120 -5.262 2.757 1.00 15.00 H new ATOM 433 N THR A 198 -1.348 -2.681 4.634 1.00 15.00 N ATOM 434 CA THR A 198 -0.398 -1.928 5.436 1.00 15.00 C ATOM 435 C THR A 198 -0.539 -0.414 5.201 1.00 15.00 C ATOM 436 O THR A 198 -0.563 0.038 4.053 1.00 15.00 O ATOM 437 CB THR A 198 1.039 -2.371 5.093 1.00 15.00 C ATOM 438 OG1 THR A 198 1.135 -3.797 5.188 1.00 15.00 O ATOM 439 CG2 THR A 198 2.051 -1.733 6.030 1.00 15.00 C ATOM 0 H THR A 198 -1.494 -2.313 3.694 1.00 15.00 H new ATOM 0 HA THR A 198 -0.609 -2.130 6.486 1.00 15.00 H new ATOM 0 HB THR A 198 1.262 -2.047 4.076 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.075 -4.066 5.127 1.00 15.00 H new ATOM 0 HG21 THR A 198 3.054 -2.065 5.763 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.993 -0.648 5.944 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.833 -2.028 7.056 1.00 15.00 H new ATOM 447 N TRP A 199 -0.650 0.363 6.283 1.00 15.00 N ATOM 448 CA TRP A 199 -0.723 1.820 6.180 1.00 15.00 C ATOM 449 C TRP A 199 0.628 2.458 6.484 1.00 15.00 C ATOM 450 O TRP A 199 0.834 3.646 6.231 1.00 15.00 O ATOM 451 CB TRP A 199 -1.762 2.395 7.148 1.00 15.00 C ATOM 452 CG TRP A 199 -3.185 2.099 6.785 1.00 15.00 C ATOM 453 CD1 TRP A 199 -3.981 1.124 7.314 1.00 15.00 C ATOM 454 CD2 TRP A 199 -3.988 2.796 5.822 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.225 1.175 6.745 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.254 2.187 5.823 1.00 15.00 C ATOM 457 CE3 TRP A 199 -3.761 3.875 4.958 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.286 2.616 5.000 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.794 4.299 4.139 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.039 3.668 4.167 1.00 15.00 C ATOM 0 H TRP A 199 -0.691 0.006 7.238 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.016 2.050 5.156 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -1.566 2.002 8.146 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -1.632 3.476 7.200 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -3.674 0.417 8.070 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.005 0.558 6.971 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -2.800 4.366 4.931 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.252 2.133 5.018 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.634 5.130 3.468 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -6.824 4.020 3.515 1.00 15.00 H new ATOM 471 N GLN A 200 1.539 1.678 7.049 1.00 15.00 N ATOM 472 CA GLN A 200 2.830 2.206 7.461 1.00 15.00 C ATOM 473 C GLN A 200 3.841 2.096 6.327 1.00 15.00 C ATOM 474 O GLN A 200 3.968 1.047 5.693 1.00 15.00 O ATOM 475 CB GLN A 200 3.343 1.477 8.713 1.00 15.00 C ATOM 476 CG GLN A 200 3.649 0.001 8.503 1.00 15.00 C ATOM 477 CD GLN A 200 4.156 -0.689 9.758 1.00 15.00 C ATOM 478 OE1 GLN A 200 3.957 -1.889 9.942 1.00 15.00 O ATOM 479 NE2 GLN A 200 4.806 0.058 10.634 1.00 15.00 N ATOM 0 H GLN A 200 1.408 0.683 7.231 1.00 15.00 H new ATOM 0 HA GLN A 200 2.703 3.260 7.708 1.00 15.00 H new ATOM 0 HB2 GLN A 200 4.246 1.976 9.064 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.599 1.572 9.504 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.748 -0.505 8.157 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.394 -0.100 7.714 1.00 15.00 H new ATOM 0 HE21 GLN A 200 4.953 1.050 10.449 1.00 15.00 H new ATOM 0 HE22 GLN A 200 5.161 -0.358 11.495 1.00 15.00 H new ATOM 488 N ASP A 201 4.548 3.189 6.072 1.00 15.00 N ATOM 489 CA ASP A 201 5.589 3.211 5.052 1.00 15.00 C ATOM 490 C ASP A 201 6.743 2.294 5.443 1.00 15.00 C ATOM 491 O ASP A 201 7.410 2.507 6.458 1.00 15.00 O ATOM 492 CB ASP A 201 6.091 4.639 4.829 1.00 15.00 C ATOM 493 CG ASP A 201 7.346 4.698 3.982 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.272 4.426 2.767 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 8.416 5.028 4.535 1.00 15.00 O ATOM 0 H ASP A 201 4.419 4.076 6.560 1.00 15.00 H new ATOM 0 HA ASP A 201 5.162 2.846 4.118 1.00 15.00 H new ATOM 0 HB2 ASP A 201 5.307 5.223 4.348 1.00 15.00 H new ATOM 0 HB3 ASP A 201 6.288 5.104 5.795 1.00 15.00 H new ATOM 500 N PRO A 202 6.994 1.264 4.626 1.00 15.00 N ATOM 501 CA PRO A 202 7.992 0.234 4.925 1.00 15.00 C ATOM 502 C PRO A 202 9.426 0.754 4.896 1.00 15.00 C ATOM 503 O PRO A 202 10.344 0.086 5.363 1.00 15.00 O ATOM 504 CB PRO A 202 7.784 -0.805 3.821 1.00 15.00 C ATOM 505 CG PRO A 202 7.140 -0.060 2.702 1.00 15.00 C ATOM 506 CD PRO A 202 6.311 1.018 3.341 1.00 15.00 C ATOM 0 HA PRO A 202 7.861 -0.156 5.934 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.732 -1.243 3.509 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.152 -1.624 4.165 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.890 0.368 2.036 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.519 -0.723 2.099 1.00 15.00 H new ATOM 0 HD2 PRO A 202 6.279 1.917 2.725 1.00 15.00 H new ATOM 0 HD3 PRO A 202 5.280 0.696 3.490 1.00 15.00 H new ATOM 514 N ARG A 203 9.619 1.933 4.329 1.00 15.00 N ATOM 515 CA ARG A 203 10.959 2.469 4.145 1.00 15.00 C ATOM 516 C ARG A 203 11.449 3.194 5.394 1.00 15.00 C ATOM 517 O ARG A 203 12.653 3.375 5.584 1.00 15.00 O ATOM 518 CB ARG A 203 10.987 3.407 2.947 1.00 15.00 C ATOM 519 CG ARG A 203 10.513 2.745 1.668 1.00 15.00 C ATOM 520 CD ARG A 203 10.263 3.772 0.586 1.00 15.00 C ATOM 521 NE ARG A 203 9.287 4.771 1.013 1.00 15.00 N ATOM 522 CZ ARG A 203 9.377 6.066 0.737 1.00 15.00 C ATOM 523 NH1 ARG A 203 10.448 6.544 0.114 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 8.412 6.887 1.126 1.00 15.00 N ATOM 0 H ARG A 203 8.869 2.536 3.989 1.00 15.00 H new ATOM 0 HA ARG A 203 11.632 1.631 3.962 1.00 15.00 H new ATOM 0 HB2 ARG A 203 10.360 4.274 3.156 1.00 15.00 H new ATOM 0 HB3 ARG A 203 12.003 3.776 2.804 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.259 2.027 1.328 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.598 2.185 1.862 1.00 15.00 H new ATOM 0 HD2 ARG A 203 11.200 4.265 0.327 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.905 3.274 -0.315 1.00 15.00 H new ATOM 0 HE ARG A 203 8.485 4.453 1.558 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.205 5.915 -0.154 1.00 15.00 H new ATOM 0 HH12 ARG A 203 10.513 7.540 -0.096 1.00 15.00 H new ATOM 0 HH21 ARG A 203 7.606 6.522 1.634 1.00 15.00 H new ATOM 0 HH22 ARG A 203 8.475 7.883 0.917 1.00 15.00 H new ATOM 538 N LYS A 204 10.522 3.640 6.228 1.00 15.00 N ATOM 539 CA LYS A 204 10.888 4.282 7.483 1.00 15.00 C ATOM 540 C LYS A 204 10.769 3.309 8.647 1.00 15.00 C ATOM 541 O LYS A 204 11.281 3.569 9.734 1.00 15.00 O ATOM 542 CB LYS A 204 10.049 5.536 7.743 1.00 15.00 C ATOM 543 CG LYS A 204 8.546 5.308 7.710 1.00 15.00 C ATOM 544 CD LYS A 204 7.784 6.589 8.020 1.00 15.00 C ATOM 545 CE LYS A 204 8.155 7.719 7.069 1.00 15.00 C ATOM 546 NZ LYS A 204 7.756 7.429 5.666 1.00 15.00 N1+ ATOM 0 H LYS A 204 9.518 3.571 6.061 1.00 15.00 H new ATOM 0 HA LYS A 204 11.929 4.592 7.396 1.00 15.00 H new ATOM 0 HB2 LYS A 204 10.320 5.944 8.717 1.00 15.00 H new ATOM 0 HB3 LYS A 204 10.306 6.290 6.999 1.00 15.00 H new ATOM 0 HG2 LYS A 204 8.254 4.938 6.727 1.00 15.00 H new ATOM 0 HG3 LYS A 204 8.277 4.538 8.434 1.00 15.00 H new ATOM 0 HD2 LYS A 204 6.713 6.398 7.955 1.00 15.00 H new ATOM 0 HD3 LYS A 204 7.992 6.895 9.045 1.00 15.00 H new ATOM 0 HE2 LYS A 204 7.675 8.640 7.398 1.00 15.00 H new ATOM 0 HE3 LYS A 204 9.231 7.888 7.111 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 7.920 8.271 5.077 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 8.321 6.636 5.301 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 6.747 7.177 5.637 1.00 15.00 H new ATOM 560 N ALA A 205 10.082 2.198 8.416 1.00 15.00 N ATOM 561 CA ALA A 205 9.906 1.182 9.442 1.00 15.00 C ATOM 562 C ALA A 205 11.136 0.285 9.531 1.00 15.00 C ATOM 563 O ALA A 205 11.192 -0.729 8.808 1.00 15.00 O ATOM 564 CB ALA A 205 8.658 0.355 9.158 1.00 15.00 C ATOM 565 OXT ALA A 205 12.053 0.601 10.317 1.00 15.00 O ATOM 0 H ALA A 205 9.637 1.978 7.525 1.00 15.00 H new ATOM 0 HA ALA A 205 9.781 1.681 10.403 1.00 15.00 H new ATOM 0 HB1 ALA A 205 8.539 -0.401 9.934 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.784 1.006 9.149 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.757 -0.132 8.188 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -4.377 -0.722 -12.574 1.00 15.00 N ATOM 573 CA SER B 201 -3.903 -1.505 -11.415 1.00 15.00 C ATOM 574 C SER B 201 -5.088 -2.098 -10.651 1.00 15.00 C ATOM 575 O SER B 201 -4.904 -2.910 -9.746 1.00 15.00 O ATOM 576 CB SER B 201 -3.054 -0.618 -10.502 1.00 15.00 C ATOM 577 OG SER B 201 -2.002 0.001 -11.232 1.00 15.00 O ATOM 0 HA SER B 201 -3.285 -2.330 -11.771 1.00 15.00 H new ATOM 0 HB2 SER B 201 -3.682 0.146 -10.043 1.00 15.00 H new ATOM 0 HB3 SER B 201 -2.637 -1.216 -9.692 1.00 15.00 H new ATOM 0 HG SER B 201 -2.291 0.154 -12.156 1.00 15.00 H new HETATM 585 N TPO B 202 -6.300 -1.673 -11.025 1.00 15.00 N HETATM 586 CA TPO B 202 -7.536 -2.227 -10.481 1.00 15.00 C HETATM 587 CB TPO B 202 -7.658 -3.733 -10.807 1.00 15.00 C HETATM 588 CG2 TPO B 202 -8.914 -4.337 -10.188 1.00 15.00 C HETATM 589 OG1 TPO B 202 -7.699 -3.907 -12.236 1.00 15.00 O HETATM 590 P TPO B 202 -6.391 -4.136 -13.177 1.00 15.00 P HETATM 591 O1P TPO B 202 -5.370 -4.856 -12.417 1.00 15.00 O HETATM 592 O2P TPO B 202 -6.790 -4.917 -14.351 1.00 15.00 O HETATM 593 O3P TPO B 202 -5.878 -2.828 -13.608 1.00 15.00 O HETATM 594 C TPO B 202 -7.669 -1.975 -8.977 1.00 15.00 C HETATM 595 O TPO B 202 -7.148 -2.723 -8.148 1.00 15.00 O HETATM 0 HG23 TPO B 202 -8.878 -4.220 -9.105 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -9.794 -3.827 -10.579 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -8.969 -5.397 -10.437 1.00 15.00 H new HETATM 0 HB TPO B 202 -6.792 -4.245 -10.387 1.00 15.00 H new HETATM 0 HA TPO B 202 -8.362 -1.705 -10.965 1.00 15.00 H new ATOM 602 N TYR B 203 -8.373 -0.899 -8.639 1.00 15.00 N ATOM 603 CA TYR B 203 -8.590 -0.520 -7.248 1.00 15.00 C ATOM 604 C TYR B 203 -9.575 -1.468 -6.566 1.00 15.00 C ATOM 605 O TYR B 203 -10.712 -1.619 -7.013 1.00 15.00 O ATOM 606 CB TYR B 203 -9.106 0.928 -7.162 1.00 15.00 C ATOM 607 CG TYR B 203 -9.700 1.300 -5.813 1.00 15.00 C ATOM 608 CD1 TYR B 203 -8.904 1.415 -4.678 1.00 15.00 C ATOM 609 CD2 TYR B 203 -11.065 1.524 -5.678 1.00 15.00 C ATOM 610 CE1 TYR B 203 -9.453 1.743 -3.449 1.00 15.00 C ATOM 611 CE2 TYR B 203 -11.621 1.849 -4.454 1.00 15.00 C ATOM 612 CZ TYR B 203 -10.812 1.957 -3.342 1.00 15.00 C ATOM 613 OH TYR B 203 -11.367 2.271 -2.117 1.00 15.00 O ATOM 0 H TYR B 203 -8.806 -0.270 -9.316 1.00 15.00 H new ATOM 0 HA TYR B 203 -7.634 -0.589 -6.728 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -8.284 1.608 -7.384 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -9.862 1.079 -7.933 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -7.840 1.246 -4.756 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -11.704 1.443 -6.545 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -8.820 1.831 -2.578 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -12.684 2.018 -4.369 1.00 15.00 H new ATOM 0 HH TYR B 203 -11.005 3.126 -1.804 1.00 15.00 H new ATOM 623 N PRO B 204 -9.138 -2.132 -5.486 1.00 15.00 N ATOM 624 CA PRO B 204 -10.027 -2.928 -4.642 1.00 15.00 C ATOM 625 C PRO B 204 -10.835 -2.023 -3.713 1.00 15.00 C ATOM 626 O PRO B 204 -11.674 -1.248 -4.169 1.00 15.00 O ATOM 627 CB PRO B 204 -9.055 -3.811 -3.855 1.00 15.00 C ATOM 628 CG PRO B 204 -7.799 -3.013 -3.766 1.00 15.00 C ATOM 629 CD PRO B 204 -7.740 -2.165 -5.009 1.00 15.00 C ATOM 0 HA PRO B 204 -10.763 -3.505 -5.203 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -9.446 -4.044 -2.865 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -8.885 -4.761 -4.362 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -7.798 -2.390 -2.871 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -6.929 -3.666 -3.701 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -7.369 -1.164 -4.792 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -7.074 -2.597 -5.756 1.00 15.00 H new ATOM 637 N HIS B 205 -10.591 -2.122 -2.418 1.00 15.00 N ATOM 638 CA HIS B 205 -11.099 -1.148 -1.468 1.00 15.00 C ATOM 639 C HIS B 205 -10.144 -1.045 -0.293 1.00 15.00 C ATOM 640 O HIS B 205 -9.661 -2.061 0.211 1.00 15.00 O ATOM 641 CB HIS B 205 -12.509 -1.499 -0.986 1.00 15.00 C ATOM 642 CG HIS B 205 -13.080 -0.472 -0.051 1.00 15.00 C ATOM 643 ND1 HIS B 205 -13.001 0.890 -0.281 1.00 15.00 N ATOM 644 CD2 HIS B 205 -13.714 -0.612 1.135 1.00 15.00 C ATOM 645 CE1 HIS B 205 -13.560 1.536 0.727 1.00 15.00 C ATOM 646 NE2 HIS B 205 -14.002 0.649 1.599 1.00 15.00 N ATOM 0 H HIS B 205 -10.041 -2.872 -1.999 1.00 15.00 H new ATOM 0 HA HIS B 205 -11.166 -0.184 -1.972 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -13.167 -1.603 -1.849 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -12.486 -2.466 -0.484 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -12.578 1.327 -1.100 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.951 -1.544 1.627 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.642 2.609 0.822 1.00 15.00 H new HETATM 655 N SEP B 206 -9.890 0.177 0.134 1.00 15.00 N HETATM 656 CA SEP B 206 -8.951 0.447 1.203 1.00 15.00 C HETATM 657 CB SEP B 206 -8.839 1.953 1.387 1.00 15.00 C HETATM 658 OG SEP B 206 -9.657 2.636 0.461 1.00 15.00 O HETATM 659 C SEP B 206 -9.372 -0.201 2.520 1.00 15.00 C HETATM 660 O SEP B 206 -10.548 -0.518 2.731 1.00 15.00 O HETATM 661 P SEP B 206 -9.905 4.232 0.536 1.00 15.00 P HETATM 662 O1P SEP B 206 -8.621 4.910 0.337 1.00 15.00 O HETATM 663 O2P SEP B 206 -10.837 4.608 -0.524 1.00 15.00 O HETATM 664 O3P SEP B 206 -10.463 4.551 1.859 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.130 2.222 2.403 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -7.802 2.263 1.260 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.988 0.018 0.925 1.00 15.00 H new HETATM 0 H SEP B 206 -10.346 0.949 -0.351 1.00 15.00 H new ATOM 669 N PRO B 207 -8.403 -0.386 3.430 1.00 15.00 N ATOM 670 CA PRO B 207 -8.663 -0.874 4.781 1.00 15.00 C ATOM 671 C PRO B 207 -9.517 0.114 5.582 1.00 15.00 C ATOM 672 O PRO B 207 -10.043 -0.219 6.642 1.00 15.00 O ATOM 673 CB PRO B 207 -7.270 -1.037 5.410 1.00 15.00 C ATOM 674 CG PRO B 207 -6.280 -0.869 4.301 1.00 15.00 C ATOM 675 CD PRO B 207 -6.974 -0.127 3.198 1.00 15.00 C ATOM 0 HA PRO B 207 -9.226 -1.807 4.774 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.108 -0.294 6.191 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.167 -2.017 5.876 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.406 -0.317 4.646 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.927 -1.839 3.950 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.752 0.939 3.235 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.659 -0.485 2.218 1.00 15.00 H new ATOM 683 N THR B 208 -9.629 1.337 5.072 1.00 15.00 N ATOM 684 CA THR B 208 -10.414 2.379 5.713 1.00 15.00 C ATOM 685 C THR B 208 -11.856 2.362 5.224 1.00 15.00 C ATOM 686 O THR B 208 -12.119 2.278 4.023 1.00 15.00 O ATOM 687 CB THR B 208 -9.818 3.768 5.429 1.00 15.00 C ATOM 688 OG1 THR B 208 -9.151 3.752 4.157 1.00 15.00 O ATOM 689 CG2 THR B 208 -8.847 4.183 6.522 1.00 15.00 C ATOM 0 H THR B 208 -9.178 1.630 4.205 1.00 15.00 H new ATOM 0 HA THR B 208 -10.392 2.181 6.785 1.00 15.00 H new ATOM 0 HB THR B 208 -10.630 4.495 5.408 1.00 15.00 H new ATOM 0 HG1 THR B 208 -8.210 3.509 4.284 1.00 15.00 H new ATOM 0 HG21 THR B 208 -8.442 5.169 6.294 1.00 15.00 H new ATOM 0 HG22 THR B 208 -9.369 4.218 7.478 1.00 15.00 H new ATOM 0 HG23 THR B 208 -8.033 3.461 6.579 1.00 15.00 H new ATOM 697 N SER B 209 -12.786 2.400 6.161 1.00 15.00 N ATOM 698 CA SER B 209 -14.198 2.488 5.841 1.00 15.00 C ATOM 699 C SER B 209 -14.939 3.172 6.986 1.00 15.00 C ATOM 700 O SER B 209 -15.330 2.478 7.947 1.00 15.00 O ATOM 701 CB SER B 209 -14.778 1.095 5.568 1.00 15.00 C ATOM 702 OG SER B 209 -14.103 0.468 4.485 1.00 15.00 O ATOM 703 OXT SER B 209 -15.104 4.408 6.930 1.00 15.00 O ATOM 0 H SER B 209 -12.585 2.371 7.160 1.00 15.00 H new ATOM 0 HA SER B 209 -14.323 3.082 4.936 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.690 0.478 6.463 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.841 1.177 5.341 1.00 15.00 H new ATOM 0 HG SER B 209 -14.407 0.859 3.640 1.00 15.00 H new TER 709 SER B 209