USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 hydrogens (4 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 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: B 205 HIS : no HD1:sc= -0.0279 X(o=1,f=0.58) USER MOD Set 1.2: B 209 SER OG : rot 91:sc= 1.03 USER MOD Set 2.1: A 191 ASN : amide:sc= -1.27! K(o=-1.3!,f=0.022) USER MOD Set 2.2: A 198 THR OG1 : rot -170:sc= -0.0167 USER MOD Single : A 179 MET CE :methyl -162:sc= -0.161 (180deg=-0.807) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot 160:sc= -1.11 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot -37:sc= 0.0902 USER MOD Single : A 186 GLN : amide:sc= -0.625 K(o=-0.62,f=-0.038) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -1.18! C(o=-1.2!,f=-7.3!) USER MOD Single : A 195 GLN : amide:sc= -0.0767 X(o=-0.077,f=-0.077) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 43:sc= 0.151 USER MOD Single : A 200 GLN : amide:sc= -0.0316 K(o=-0.032,f=-0.62) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot 28:sc= 0.0461 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 203 TYR OH : rot 43:sc= 0.0695 USER MOD Single : B 208 THR OG1 : rot 97:sc= 0.864 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.001 5.953 -4.986 1.00 15.00 N ATOM 2 CA ASP A 170 14.596 4.566 -5.303 1.00 15.00 C ATOM 3 C ASP A 170 14.427 3.728 -4.036 1.00 15.00 C ATOM 4 O ASP A 170 13.475 2.961 -3.916 1.00 15.00 O ATOM 5 CB ASP A 170 15.633 3.916 -6.219 1.00 15.00 C ATOM 6 CG ASP A 170 15.206 2.554 -6.723 1.00 15.00 C ATOM 7 OD1 ASP A 170 14.486 2.496 -7.744 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 15.610 1.540 -6.122 1.00 15.00 O ATOM 0 HA ASP A 170 13.633 4.607 -5.811 1.00 15.00 H new ATOM 0 HB2 ASP A 170 15.819 4.571 -7.071 1.00 15.00 H new ATOM 0 HB3 ASP A 170 16.576 3.819 -5.680 1.00 15.00 H new ATOM 15 N VAL A 171 15.347 3.889 -3.084 1.00 15.00 N ATOM 16 CA VAL A 171 15.347 3.068 -1.874 1.00 15.00 C ATOM 17 C VAL A 171 14.296 3.491 -0.810 1.00 15.00 C ATOM 18 O VAL A 171 13.859 2.638 -0.041 1.00 15.00 O ATOM 19 CB VAL A 171 16.763 2.995 -1.232 1.00 15.00 C ATOM 20 CG1 VAL A 171 17.204 4.330 -0.650 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.822 1.905 -0.172 1.00 15.00 C ATOM 0 H VAL A 171 16.098 4.577 -3.127 1.00 15.00 H new ATOM 0 HA VAL A 171 15.052 2.075 -2.214 1.00 15.00 H new ATOM 0 HB VAL A 171 17.460 2.746 -2.032 1.00 15.00 H new ATOM 0 HG11 VAL A 171 18.198 4.226 -0.214 1.00 15.00 H new ATOM 0 HG12 VAL A 171 17.231 5.080 -1.440 1.00 15.00 H new ATOM 0 HG13 VAL A 171 16.500 4.641 0.122 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.821 1.873 0.262 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.093 2.118 0.610 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.594 0.942 -0.628 1.00 15.00 H new ATOM 31 N PRO A 172 13.846 4.776 -0.717 1.00 15.00 N ATOM 32 CA PRO A 172 12.852 5.160 0.297 1.00 15.00 C ATOM 33 C PRO A 172 11.476 4.556 0.024 1.00 15.00 C ATOM 34 O PRO A 172 10.570 4.644 0.854 1.00 15.00 O ATOM 35 CB PRO A 172 12.791 6.691 0.214 1.00 15.00 C ATOM 36 CG PRO A 172 13.979 7.085 -0.595 1.00 15.00 C ATOM 37 CD PRO A 172 14.231 5.942 -1.529 1.00 15.00 C ATOM 0 HA PRO A 172 13.136 4.795 1.284 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.866 7.023 -0.257 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.823 7.141 1.206 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.789 8.006 -1.146 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.844 7.267 0.043 1.00 15.00 H new ATOM 0 HD2 PRO A 172 13.632 6.020 -2.437 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.275 5.894 -1.839 1.00 15.00 H new ATOM 45 N LEU A 173 11.318 3.967 -1.154 1.00 15.00 N ATOM 46 CA LEU A 173 10.066 3.341 -1.537 1.00 15.00 C ATOM 47 C LEU A 173 10.266 1.830 -1.644 1.00 15.00 C ATOM 48 O LEU A 173 10.982 1.361 -2.528 1.00 15.00 O ATOM 49 CB LEU A 173 9.577 3.923 -2.874 1.00 15.00 C ATOM 50 CG LEU A 173 8.075 3.775 -3.171 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.712 2.337 -3.507 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.254 4.267 -1.989 1.00 15.00 C ATOM 0 H LEU A 173 12.049 3.911 -1.863 1.00 15.00 H new ATOM 0 HA LEU A 173 9.308 3.542 -0.780 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.828 4.983 -2.898 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.134 3.445 -3.680 1.00 15.00 H new ATOM 0 HG LEU A 173 7.845 4.387 -4.043 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.643 2.270 -3.711 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.270 2.017 -4.387 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.962 1.692 -2.664 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.193 4.157 -2.212 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.502 3.680 -1.104 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.478 5.317 -1.802 1.00 15.00 H new ATOM 64 N PRO A 174 9.672 1.048 -0.723 1.00 15.00 N ATOM 65 CA PRO A 174 9.759 -0.415 -0.765 1.00 15.00 C ATOM 66 C PRO A 174 9.101 -0.978 -2.027 1.00 15.00 C ATOM 67 O PRO A 174 7.905 -0.801 -2.247 1.00 15.00 O ATOM 68 CB PRO A 174 9.016 -0.868 0.503 1.00 15.00 C ATOM 69 CG PRO A 174 8.895 0.348 1.357 1.00 15.00 C ATOM 70 CD PRO A 174 8.887 1.524 0.426 1.00 15.00 C ATOM 0 HA PRO A 174 10.789 -0.770 -0.795 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.034 -1.273 0.258 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.566 -1.655 1.019 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.981 0.316 1.950 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.727 0.414 2.058 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.874 1.800 0.135 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.338 2.404 0.885 1.00 15.00 H new ATOM 78 N ALA A 175 9.887 -1.663 -2.848 1.00 15.00 N ATOM 79 CA ALA A 175 9.437 -2.080 -4.172 1.00 15.00 C ATOM 80 C ALA A 175 8.772 -3.454 -4.147 1.00 15.00 C ATOM 81 O ALA A 175 8.499 -4.038 -5.197 1.00 15.00 O ATOM 82 CB ALA A 175 10.604 -2.075 -5.144 1.00 15.00 C ATOM 0 H ALA A 175 10.841 -1.943 -2.621 1.00 15.00 H new ATOM 0 HA ALA A 175 8.685 -1.364 -4.505 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.258 -2.388 -6.129 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.020 -1.070 -5.208 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.372 -2.764 -4.794 1.00 15.00 H new ATOM 88 N GLY A 176 8.522 -3.969 -2.953 1.00 15.00 N ATOM 89 CA GLY A 176 7.744 -5.187 -2.817 1.00 15.00 C ATOM 90 C GLY A 176 6.312 -4.862 -2.457 1.00 15.00 C ATOM 91 O GLY A 176 5.492 -5.749 -2.196 1.00 15.00 O ATOM 0 H GLY A 176 8.844 -3.566 -2.073 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.772 -5.750 -3.750 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.183 -5.823 -2.048 1.00 15.00 H new ATOM 95 N TRP A 177 6.018 -3.568 -2.455 1.00 15.00 N ATOM 96 CA TRP A 177 4.737 -3.058 -2.004 1.00 15.00 C ATOM 97 C TRP A 177 4.041 -2.324 -3.142 1.00 15.00 C ATOM 98 O TRP A 177 4.685 -1.632 -3.932 1.00 15.00 O ATOM 99 CB TRP A 177 4.939 -2.105 -0.815 1.00 15.00 C ATOM 100 CG TRP A 177 5.683 -2.718 0.341 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.930 -3.272 0.312 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.240 -2.821 1.699 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.285 -3.717 1.555 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.269 -3.452 2.426 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.079 -2.445 2.373 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.171 -3.712 3.785 1.00 15.00 C ATOM 107 CZ3 TRP A 177 3.982 -2.704 3.727 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.026 -3.332 4.419 1.00 15.00 C ATOM 0 H TRP A 177 6.665 -2.844 -2.767 1.00 15.00 H new ATOM 0 HA TRP A 177 4.115 -3.895 -1.686 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.482 -1.224 -1.157 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.964 -1.764 -0.466 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.550 -3.348 -0.569 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.166 -4.173 1.792 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.270 -1.960 1.847 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.973 -4.198 4.321 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.087 -2.418 4.260 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.921 -3.519 5.478 1.00 15.00 H new ATOM 119 N GLU A 178 2.732 -2.475 -3.225 1.00 15.00 N ATOM 120 CA GLU A 178 1.951 -1.803 -4.251 1.00 15.00 C ATOM 121 C GLU A 178 1.378 -0.512 -3.687 1.00 15.00 C ATOM 122 O GLU A 178 0.786 -0.514 -2.605 1.00 15.00 O ATOM 123 CB GLU A 178 0.819 -2.709 -4.743 1.00 15.00 C ATOM 124 CG GLU A 178 0.141 -2.208 -6.008 1.00 15.00 C ATOM 125 CD GLU A 178 1.099 -2.134 -7.180 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.866 -1.154 -7.265 1.00 15.00 O ATOM 127 OE2 GLU A 178 1.109 -3.074 -8.008 1.00 15.00 O1- ATOM 0 H GLU A 178 2.184 -3.059 -2.593 1.00 15.00 H new ATOM 0 HA GLU A 178 2.599 -1.573 -5.097 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.218 -3.707 -4.926 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.073 -2.804 -3.954 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.688 -2.869 -6.260 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.283 -1.221 -5.824 1.00 15.00 H new ATOM 134 N MET A 179 1.529 0.578 -4.428 1.00 15.00 N ATOM 135 CA MET A 179 1.078 1.878 -3.955 1.00 15.00 C ATOM 136 C MET A 179 -0.358 2.128 -4.367 1.00 15.00 C ATOM 137 O MET A 179 -0.628 2.514 -5.506 1.00 15.00 O ATOM 138 CB MET A 179 1.942 3.015 -4.507 1.00 15.00 C ATOM 139 CG MET A 179 3.423 2.887 -4.220 1.00 15.00 C ATOM 140 SD MET A 179 3.831 3.172 -2.490 1.00 15.00 S ATOM 141 CE MET A 179 3.440 4.915 -2.341 1.00 15.00 C ATOM 0 H MET A 179 1.958 0.587 -5.353 1.00 15.00 H new ATOM 0 HA MET A 179 1.162 1.862 -2.868 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.799 3.069 -5.586 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.586 3.957 -4.091 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.758 1.890 -4.507 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.970 3.598 -4.839 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.924 5.322 -1.453 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.798 5.445 -3.224 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.361 5.040 -2.255 1.00 15.00 H new ATOM 151 N ALA A 180 -1.280 1.880 -3.458 1.00 15.00 N ATOM 152 CA ALA A 180 -2.666 2.207 -3.699 1.00 15.00 C ATOM 153 C ALA A 180 -2.971 3.570 -3.099 1.00 15.00 C ATOM 154 O ALA A 180 -3.334 3.689 -1.925 1.00 15.00 O ATOM 155 CB ALA A 180 -3.574 1.134 -3.133 1.00 15.00 C ATOM 0 H ALA A 180 -1.093 1.455 -2.550 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.849 2.250 -4.773 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.614 1.399 -3.325 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.349 0.179 -3.608 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.413 1.051 -2.058 1.00 15.00 H new ATOM 161 N LYS A 181 -2.779 4.596 -3.911 1.00 15.00 N ATOM 162 CA LYS A 181 -2.902 5.973 -3.466 1.00 15.00 C ATOM 163 C LYS A 181 -4.214 6.575 -3.959 1.00 15.00 C ATOM 164 O LYS A 181 -4.397 6.767 -5.162 1.00 15.00 O ATOM 165 CB LYS A 181 -1.726 6.801 -4.004 1.00 15.00 C ATOM 166 CG LYS A 181 -0.345 6.268 -3.629 1.00 15.00 C ATOM 167 CD LYS A 181 0.759 7.033 -4.350 1.00 15.00 C ATOM 168 CE LYS A 181 0.673 6.840 -5.857 1.00 15.00 C ATOM 169 NZ LYS A 181 1.733 7.593 -6.580 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.534 4.498 -4.896 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.891 5.989 -2.376 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.799 6.848 -5.091 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.819 7.822 -3.634 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.202 6.349 -2.551 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.281 5.209 -3.881 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.684 8.094 -4.112 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.732 6.695 -3.993 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.759 5.779 -6.091 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.306 7.166 -6.208 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.636 7.433 -7.603 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.636 8.609 -6.378 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.668 7.265 -6.265 1.00 15.00 H new ATOM 183 N THR A 182 -5.131 6.853 -3.044 1.00 15.00 N ATOM 184 CA THR A 182 -6.391 7.469 -3.421 1.00 15.00 C ATOM 185 C THR A 182 -6.377 8.959 -3.092 1.00 15.00 C ATOM 186 O THR A 182 -5.867 9.370 -2.043 1.00 15.00 O ATOM 187 CB THR A 182 -7.595 6.797 -2.727 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.498 6.940 -1.308 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.675 5.319 -3.081 1.00 15.00 C ATOM 0 H THR A 182 -5.027 6.664 -2.047 1.00 15.00 H new ATOM 0 HA THR A 182 -6.504 7.333 -4.497 1.00 15.00 H new ATOM 0 HB THR A 182 -8.499 7.293 -3.080 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.382 6.810 -0.905 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.532 4.870 -2.579 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.788 5.209 -4.160 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.762 4.818 -2.759 1.00 15.00 H new ATOM 197 N SER A 183 -6.949 9.760 -3.985 1.00 15.00 N ATOM 198 CA SER A 183 -6.955 11.212 -3.842 1.00 15.00 C ATOM 199 C SER A 183 -7.773 11.655 -2.627 1.00 15.00 C ATOM 200 O SER A 183 -7.680 12.804 -2.191 1.00 15.00 O ATOM 201 CB SER A 183 -7.496 11.863 -5.116 1.00 15.00 C ATOM 202 OG SER A 183 -6.804 11.384 -6.262 1.00 15.00 O ATOM 0 H SER A 183 -7.420 9.423 -4.825 1.00 15.00 H new ATOM 0 HA SER A 183 -5.927 11.538 -3.683 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.561 11.651 -5.214 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.391 12.946 -5.049 1.00 15.00 H new ATOM 0 HG SER A 183 -7.167 11.812 -7.066 1.00 15.00 H new ATOM 208 N SER A 184 -8.580 10.742 -2.095 1.00 15.00 N ATOM 209 CA SER A 184 -9.375 11.014 -0.906 1.00 15.00 C ATOM 210 C SER A 184 -8.477 11.149 0.323 1.00 15.00 C ATOM 211 O SER A 184 -8.911 11.620 1.378 1.00 15.00 O ATOM 212 CB SER A 184 -10.411 9.901 -0.694 1.00 15.00 C ATOM 213 OG SER A 184 -11.244 10.173 0.423 1.00 15.00 O ATOM 0 H SER A 184 -8.700 9.802 -2.473 1.00 15.00 H new ATOM 0 HA SER A 184 -9.901 11.958 -1.050 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.024 9.797 -1.590 1.00 15.00 H new ATOM 0 HB3 SER A 184 -9.900 8.950 -0.545 1.00 15.00 H new ATOM 0 HG SER A 184 -10.713 10.592 1.132 1.00 15.00 H new ATOM 219 N GLY A 185 -7.233 10.708 0.191 1.00 15.00 N ATOM 220 CA GLY A 185 -6.293 10.820 1.282 1.00 15.00 C ATOM 221 C GLY A 185 -6.130 9.518 2.028 1.00 15.00 C ATOM 222 O GLY A 185 -6.160 9.494 3.258 1.00 15.00 O ATOM 0 H GLY A 185 -6.861 10.275 -0.654 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.325 11.139 0.895 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -6.630 11.593 1.972 1.00 15.00 H new ATOM 226 N GLN A 186 -5.978 8.431 1.288 1.00 15.00 N ATOM 227 CA GLN A 186 -5.737 7.129 1.892 1.00 15.00 C ATOM 228 C GLN A 186 -4.547 6.457 1.227 1.00 15.00 C ATOM 229 O GLN A 186 -4.568 6.183 0.027 1.00 15.00 O ATOM 230 CB GLN A 186 -6.974 6.226 1.791 1.00 15.00 C ATOM 231 CG GLN A 186 -8.166 6.719 2.602 1.00 15.00 C ATOM 232 CD GLN A 186 -9.296 5.705 2.666 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.040 5.648 3.645 1.00 15.00 O ATOM 234 NE2 GLN A 186 -9.442 4.903 1.625 1.00 15.00 N ATOM 0 H GLN A 186 -6.017 8.424 0.269 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.520 7.285 2.949 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.268 6.144 0.745 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.708 5.224 2.127 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.838 6.955 3.614 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.539 7.645 2.164 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.807 4.978 0.830 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.190 4.209 1.617 1.00 15.00 H new ATOM 243 N ARG A 187 -3.506 6.213 2.006 1.00 15.00 N ATOM 244 CA ARG A 187 -2.329 5.529 1.500 1.00 15.00 C ATOM 245 C ARG A 187 -2.220 4.140 2.125 1.00 15.00 C ATOM 246 O ARG A 187 -1.761 3.988 3.260 1.00 15.00 O ATOM 247 CB ARG A 187 -1.053 6.354 1.753 1.00 15.00 C ATOM 248 CG ARG A 187 -0.898 6.852 3.186 1.00 15.00 C ATOM 249 CD ARG A 187 0.284 7.802 3.332 1.00 15.00 C ATOM 250 NE ARG A 187 1.582 7.122 3.270 1.00 15.00 N ATOM 251 CZ ARG A 187 2.662 7.645 2.688 1.00 15.00 C ATOM 252 NH1 ARG A 187 2.562 8.777 2.003 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.836 7.035 2.783 1.00 15.00 N ATOM 0 H ARG A 187 -3.453 6.478 2.989 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.434 5.416 0.421 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.185 5.746 1.497 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.051 7.212 1.081 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.812 7.359 3.495 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.765 6.001 3.854 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.237 8.554 2.544 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.203 8.330 4.282 1.00 15.00 H new ATOM 0 HE ARG A 187 1.663 6.198 3.695 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.660 9.246 1.922 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.387 9.178 1.557 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.916 6.161 3.303 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.659 7.440 2.336 1.00 15.00 H new ATOM 267 N TYR A 188 -2.704 3.134 1.412 1.00 15.00 N ATOM 268 CA TYR A 188 -2.602 1.768 1.884 1.00 15.00 C ATOM 269 C TYR A 188 -1.771 0.959 0.906 1.00 15.00 C ATOM 270 O TYR A 188 -1.943 1.063 -0.311 1.00 15.00 O ATOM 271 CB TYR A 188 -3.991 1.146 2.095 1.00 15.00 C ATOM 272 CG TYR A 188 -4.867 1.101 0.860 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.639 2.195 0.488 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.927 -0.042 0.071 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.443 2.152 -0.635 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.728 -0.091 -1.054 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.483 1.009 -1.403 1.00 15.00 C ATOM 278 OH TYR A 188 -7.282 0.965 -2.521 1.00 15.00 O ATOM 0 H TYR A 188 -3.168 3.240 0.510 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.105 1.762 2.854 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.864 0.130 2.469 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.511 1.709 2.870 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.610 3.094 1.086 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.338 -0.906 0.342 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.038 3.011 -0.909 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.763 -0.986 -1.657 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.195 0.089 -2.951 1.00 15.00 H new ATOM 288 N PHE A 189 -0.870 0.159 1.437 1.00 15.00 N ATOM 289 CA PHE A 189 0.096 -0.537 0.610 1.00 15.00 C ATOM 290 C PHE A 189 -0.193 -2.028 0.571 1.00 15.00 C ATOM 291 O PHE A 189 -0.524 -2.641 1.589 1.00 15.00 O ATOM 292 CB PHE A 189 1.517 -0.287 1.128 1.00 15.00 C ATOM 293 CG PHE A 189 1.881 1.171 1.188 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.477 2.035 0.183 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.613 1.681 2.250 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.797 3.374 0.230 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.936 3.023 2.303 1.00 15.00 C ATOM 298 CZ PHE A 189 2.529 3.870 1.292 1.00 15.00 C ATOM 0 H PHE A 189 -0.786 -0.026 2.437 1.00 15.00 H new ATOM 0 HA PHE A 189 0.015 -0.148 -0.405 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.615 -0.720 2.124 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.227 -0.805 0.484 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.903 1.653 -0.649 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.934 1.022 3.043 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.476 4.035 -0.562 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.506 3.409 3.135 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.782 4.919 1.331 1.00 15.00 H new ATOM 308 N LEU A 190 -0.058 -2.607 -0.607 1.00 15.00 N ATOM 309 CA LEU A 190 -0.183 -4.044 -0.766 1.00 15.00 C ATOM 310 C LEU A 190 1.174 -4.701 -0.585 1.00 15.00 C ATOM 311 O LEU A 190 2.172 -4.197 -1.090 1.00 15.00 O ATOM 312 CB LEU A 190 -0.668 -4.410 -2.172 1.00 15.00 C ATOM 313 CG LEU A 190 -2.171 -4.515 -2.395 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.435 -5.501 -3.524 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.886 -4.945 -1.126 1.00 15.00 C ATOM 0 H LEU A 190 0.139 -2.102 -1.471 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.900 -4.389 -0.021 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.277 -3.667 -2.866 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.221 -5.366 -2.443 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.561 -3.534 -2.668 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.509 -5.583 -3.692 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.952 -5.149 -4.435 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.034 -6.478 -3.255 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.957 -5.011 -1.316 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.513 -5.919 -0.810 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.702 -4.214 -0.339 1.00 15.00 H new ATOM 327 N ASN A 191 1.223 -5.842 0.081 1.00 15.00 N ATOM 328 CA ASN A 191 2.424 -6.655 0.036 1.00 15.00 C ATOM 329 C ASN A 191 2.288 -7.598 -1.137 1.00 15.00 C ATOM 330 O ASN A 191 1.425 -8.478 -1.128 1.00 15.00 O ATOM 331 CB ASN A 191 2.643 -7.458 1.325 1.00 15.00 C ATOM 332 CG ASN A 191 3.091 -6.613 2.507 1.00 15.00 C ATOM 333 OD1 ASN A 191 3.849 -7.080 3.358 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.618 -5.382 2.585 1.00 15.00 N ATOM 0 H ASN A 191 0.463 -6.220 0.647 1.00 15.00 H new ATOM 0 HA ASN A 191 3.289 -6.000 -0.070 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.716 -7.968 1.586 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.390 -8.230 1.139 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.879 -4.784 3.369 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.992 -5.029 1.861 1.00 15.00 H new ATOM 341 N HIS A 192 3.103 -7.380 -2.166 1.00 15.00 N ATOM 342 CA HIS A 192 3.005 -8.156 -3.401 1.00 15.00 C ATOM 343 C HIS A 192 3.544 -9.563 -3.213 1.00 15.00 C ATOM 344 O HIS A 192 3.208 -10.472 -3.965 1.00 15.00 O ATOM 345 CB HIS A 192 3.763 -7.478 -4.547 1.00 15.00 C ATOM 346 CG HIS A 192 2.881 -6.753 -5.514 1.00 15.00 C ATOM 347 ND1 HIS A 192 2.001 -7.398 -6.359 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.738 -5.432 -5.765 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.355 -6.503 -7.083 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.784 -5.304 -6.743 1.00 15.00 N ATOM 0 H HIS A 192 3.838 -6.673 -2.170 1.00 15.00 H new ATOM 0 HA HIS A 192 1.947 -8.210 -3.656 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.481 -6.774 -4.127 1.00 15.00 H new ATOM 0 HB3 HIS A 192 4.335 -8.232 -5.087 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.275 -4.627 -5.285 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.603 -6.717 -7.828 1.00 15.00 H new ATOM 0 HE2 HIS A 192 1.459 -4.423 -7.142 1.00 15.00 H new ATOM 359 N ILE A 193 4.406 -9.728 -2.225 1.00 15.00 N ATOM 360 CA ILE A 193 5.030 -11.017 -1.970 1.00 15.00 C ATOM 361 C ILE A 193 4.291 -11.799 -0.889 1.00 15.00 C ATOM 362 O ILE A 193 4.329 -13.027 -0.867 1.00 15.00 O ATOM 363 CB ILE A 193 6.527 -10.858 -1.603 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.800 -9.495 -0.949 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.393 -11.031 -2.839 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.660 -9.485 0.559 1.00 15.00 C ATOM 0 H ILE A 193 4.691 -8.986 -1.585 1.00 15.00 H new ATOM 0 HA ILE A 193 4.967 -11.589 -2.896 1.00 15.00 H new ATOM 0 HB ILE A 193 6.780 -11.634 -0.880 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.809 -9.176 -1.210 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.114 -8.760 -1.370 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.442 -10.917 -2.567 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.233 -12.024 -3.259 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.126 -10.277 -3.579 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.870 -8.485 0.937 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.644 -9.770 0.832 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.365 -10.193 0.995 1.00 15.00 H new ATOM 378 N ASP A 194 3.602 -11.090 -0.008 1.00 15.00 N ATOM 379 CA ASP A 194 2.863 -11.737 1.071 1.00 15.00 C ATOM 380 C ASP A 194 1.380 -11.832 0.727 1.00 15.00 C ATOM 381 O ASP A 194 0.644 -12.624 1.314 1.00 15.00 O ATOM 382 CB ASP A 194 3.061 -10.973 2.385 1.00 15.00 C ATOM 383 CG ASP A 194 2.359 -11.618 3.564 1.00 15.00 C ATOM 384 OD1 ASP A 194 2.819 -12.681 4.024 1.00 15.00 O ATOM 385 OD2 ASP A 194 1.357 -11.054 4.049 1.00 15.00 O1- ATOM 0 H ASP A 194 3.538 -10.072 -0.016 1.00 15.00 H new ATOM 0 HA ASP A 194 3.250 -12.748 1.195 1.00 15.00 H new ATOM 0 HB2 ASP A 194 4.127 -10.903 2.600 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.693 -9.954 2.264 1.00 15.00 H new ATOM 390 N GLN A 195 0.962 -11.027 -0.251 1.00 15.00 N ATOM 391 CA GLN A 195 -0.447 -10.875 -0.603 1.00 15.00 C ATOM 392 C GLN A 195 -1.252 -10.461 0.620 1.00 15.00 C ATOM 393 O GLN A 195 -1.942 -11.275 1.239 1.00 15.00 O ATOM 394 CB GLN A 195 -1.015 -12.157 -1.224 1.00 15.00 C ATOM 395 CG GLN A 195 -2.485 -12.066 -1.636 1.00 15.00 C ATOM 396 CD GLN A 195 -2.762 -10.926 -2.600 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.617 -11.078 -3.811 1.00 15.00 O ATOM 398 NE2 GLN A 195 -3.208 -9.793 -2.076 1.00 15.00 N ATOM 0 H GLN A 195 1.593 -10.463 -0.820 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.524 -10.090 -1.355 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.421 -12.415 -2.101 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -0.901 -12.973 -0.510 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.786 -13.006 -2.098 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.099 -11.938 -0.745 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -3.315 -9.706 -1.065 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -3.444 -9.008 -2.683 1.00 15.00 H new ATOM 407 N THR A 196 -1.108 -9.203 1.001 1.00 15.00 N ATOM 408 CA THR A 196 -1.826 -8.689 2.156 1.00 15.00 C ATOM 409 C THR A 196 -2.123 -7.199 2.005 1.00 15.00 C ATOM 410 O THR A 196 -1.378 -6.465 1.345 1.00 15.00 O ATOM 411 CB THR A 196 -1.039 -8.950 3.463 1.00 15.00 C ATOM 412 OG1 THR A 196 -1.890 -8.782 4.605 1.00 15.00 O ATOM 413 CG2 THR A 196 0.157 -8.018 3.592 1.00 15.00 C ATOM 0 H THR A 196 -0.507 -8.524 0.533 1.00 15.00 H new ATOM 0 HA THR A 196 -2.775 -9.222 2.213 1.00 15.00 H new ATOM 0 HB THR A 196 -0.678 -9.977 3.421 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.377 -8.952 5.423 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.685 -8.230 4.521 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.830 -8.171 2.749 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.187 -6.984 3.598 1.00 15.00 H new ATOM 421 N THR A 197 -3.226 -6.776 2.606 1.00 15.00 N ATOM 422 CA THR A 197 -3.645 -5.389 2.591 1.00 15.00 C ATOM 423 C THR A 197 -3.176 -4.683 3.861 1.00 15.00 C ATOM 424 O THR A 197 -3.619 -5.015 4.963 1.00 15.00 O ATOM 425 CB THR A 197 -5.178 -5.301 2.468 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.792 -6.229 3.375 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.625 -5.604 1.045 1.00 15.00 C ATOM 0 H THR A 197 -3.856 -7.392 3.120 1.00 15.00 H new ATOM 0 HA THR A 197 -3.195 -4.895 1.730 1.00 15.00 H new ATOM 0 HB THR A 197 -5.486 -4.286 2.719 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.328 -6.198 4.238 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.711 -5.536 0.982 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.176 -4.883 0.361 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.308 -6.610 0.771 1.00 15.00 H new ATOM 435 N THR A 198 -2.273 -3.721 3.707 1.00 15.00 N ATOM 436 CA THR A 198 -1.641 -3.076 4.850 1.00 15.00 C ATOM 437 C THR A 198 -1.943 -1.566 4.900 1.00 15.00 C ATOM 438 O THR A 198 -1.814 -0.869 3.892 1.00 15.00 O ATOM 439 CB THR A 198 -0.114 -3.291 4.783 1.00 15.00 C ATOM 440 OG1 THR A 198 0.163 -4.683 4.588 1.00 15.00 O ATOM 441 CG2 THR A 198 0.578 -2.813 6.051 1.00 15.00 C ATOM 0 H THR A 198 -1.963 -3.371 2.801 1.00 15.00 H new ATOM 0 HA THR A 198 -2.049 -3.528 5.754 1.00 15.00 H new ATOM 0 HB THR A 198 0.271 -2.706 3.947 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.123 -4.845 4.702 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.652 -2.981 5.965 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.388 -1.749 6.190 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.191 -3.366 6.907 1.00 15.00 H new ATOM 449 N TRP A 199 -2.346 -1.068 6.072 1.00 15.00 N ATOM 450 CA TRP A 199 -2.545 0.368 6.279 1.00 15.00 C ATOM 451 C TRP A 199 -1.317 0.985 6.934 1.00 15.00 C ATOM 452 O TRP A 199 -1.230 2.204 7.098 1.00 15.00 O ATOM 453 CB TRP A 199 -3.761 0.638 7.171 1.00 15.00 C ATOM 454 CG TRP A 199 -5.078 0.521 6.474 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.950 -0.525 6.535 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.676 1.500 5.614 1.00 15.00 C ATOM 457 NE1 TRP A 199 -7.060 -0.254 5.772 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.913 0.982 5.194 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.285 2.766 5.158 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.763 1.682 4.342 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.131 3.460 4.313 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.356 2.918 3.913 1.00 15.00 C ATOM 0 H TRP A 199 -2.541 -1.640 6.894 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.712 0.817 5.300 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.744 -0.060 8.008 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.673 1.641 7.590 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.792 -1.432 7.099 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.863 -0.871 5.654 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.340 3.192 5.461 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.709 1.266 4.030 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.841 4.437 3.956 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.995 3.485 3.252 1.00 15.00 H new ATOM 473 N GLN A 200 -0.375 0.134 7.303 1.00 15.00 N ATOM 474 CA GLN A 200 0.796 0.561 8.051 1.00 15.00 C ATOM 475 C GLN A 200 1.923 0.957 7.110 1.00 15.00 C ATOM 476 O GLN A 200 2.273 0.211 6.196 1.00 15.00 O ATOM 477 CB GLN A 200 1.261 -0.569 8.972 1.00 15.00 C ATOM 478 CG GLN A 200 0.216 -0.985 9.994 1.00 15.00 C ATOM 479 CD GLN A 200 -0.116 0.127 10.967 1.00 15.00 C ATOM 480 OE1 GLN A 200 0.730 0.963 11.286 1.00 15.00 O ATOM 481 NE2 GLN A 200 -1.348 0.144 11.443 1.00 15.00 N ATOM 0 H GLN A 200 -0.399 -0.864 7.095 1.00 15.00 H new ATOM 0 HA GLN A 200 0.526 1.431 8.650 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.530 -1.434 8.366 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.164 -0.253 9.495 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -0.692 -1.294 9.476 1.00 15.00 H new ATOM 0 HG3 GLN A 200 0.578 -1.852 10.547 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -2.017 -0.569 11.152 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -1.630 0.870 12.102 1.00 15.00 H new ATOM 490 N ASP A 201 2.492 2.130 7.347 1.00 15.00 N ATOM 491 CA ASP A 201 3.594 2.622 6.537 1.00 15.00 C ATOM 492 C ASP A 201 4.904 1.992 7.002 1.00 15.00 C ATOM 493 O ASP A 201 5.345 2.220 8.131 1.00 15.00 O ATOM 494 CB ASP A 201 3.685 4.146 6.617 1.00 15.00 C ATOM 495 CG ASP A 201 4.702 4.714 5.649 1.00 15.00 C ATOM 496 OD1 ASP A 201 5.905 4.732 5.986 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 4.298 5.145 4.549 1.00 15.00 O ATOM 0 H ASP A 201 2.207 2.760 8.097 1.00 15.00 H new ATOM 0 HA ASP A 201 3.413 2.343 5.499 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.706 4.577 6.407 1.00 15.00 H new ATOM 0 HB3 ASP A 201 3.951 4.439 7.633 1.00 15.00 H new ATOM 502 N PRO A 202 5.544 1.199 6.133 1.00 15.00 N ATOM 503 CA PRO A 202 6.748 0.434 6.483 1.00 15.00 C ATOM 504 C PRO A 202 7.969 1.308 6.769 1.00 15.00 C ATOM 505 O PRO A 202 8.971 0.835 7.302 1.00 15.00 O ATOM 506 CB PRO A 202 6.996 -0.433 5.249 1.00 15.00 C ATOM 507 CG PRO A 202 6.329 0.291 4.129 1.00 15.00 C ATOM 508 CD PRO A 202 5.139 0.981 4.733 1.00 15.00 C ATOM 0 HA PRO A 202 6.596 -0.129 7.404 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.063 -0.555 5.060 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.578 -1.432 5.378 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.007 1.011 3.671 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.022 -0.401 3.345 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.920 1.921 4.227 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.241 0.366 4.666 1.00 15.00 H new ATOM 516 N ARG A 203 7.897 2.573 6.387 1.00 15.00 N ATOM 517 CA ARG A 203 9.017 3.481 6.577 1.00 15.00 C ATOM 518 C ARG A 203 8.831 4.276 7.864 1.00 15.00 C ATOM 519 O ARG A 203 9.758 4.927 8.351 1.00 15.00 O ATOM 520 CB ARG A 203 9.156 4.438 5.388 1.00 15.00 C ATOM 521 CG ARG A 203 9.029 3.766 4.028 1.00 15.00 C ATOM 522 CD ARG A 203 10.001 2.607 3.858 1.00 15.00 C ATOM 523 NE ARG A 203 11.400 3.035 3.842 1.00 15.00 N ATOM 524 CZ ARG A 203 12.380 2.354 3.245 1.00 15.00 C ATOM 525 NH1 ARG A 203 12.111 1.257 2.550 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 13.634 2.772 3.340 1.00 15.00 N ATOM 0 H ARG A 203 7.079 2.993 5.946 1.00 15.00 H new ATOM 0 HA ARG A 203 9.929 2.888 6.648 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.395 5.214 5.470 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.125 4.934 5.447 1.00 15.00 H new ATOM 0 HG2 ARG A 203 8.009 3.403 3.900 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.206 4.503 3.244 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.854 1.894 4.669 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.776 2.084 2.929 1.00 15.00 H new ATOM 0 HE ARG A 203 11.641 3.906 4.315 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.149 0.928 2.469 1.00 15.00 H new ATOM 0 HH12 ARG A 203 12.866 0.742 2.097 1.00 15.00 H new ATOM 0 HH21 ARG A 203 13.852 3.616 3.870 1.00 15.00 H new ATOM 0 HH22 ARG A 203 14.382 2.250 2.883 1.00 15.00 H new ATOM 540 N LYS A 204 7.614 4.244 8.392 1.00 15.00 N ATOM 541 CA LYS A 204 7.273 4.996 9.591 1.00 15.00 C ATOM 542 C LYS A 204 7.285 4.100 10.827 1.00 15.00 C ATOM 543 O LYS A 204 7.477 4.575 11.949 1.00 15.00 O ATOM 544 CB LYS A 204 5.898 5.642 9.409 1.00 15.00 C ATOM 545 CG LYS A 204 5.510 6.627 10.499 1.00 15.00 C ATOM 546 CD LYS A 204 4.218 7.342 10.145 1.00 15.00 C ATOM 547 CE LYS A 204 4.364 8.141 8.857 1.00 15.00 C ATOM 548 NZ LYS A 204 3.065 8.670 8.372 1.00 15.00 N1+ ATOM 0 H LYS A 204 6.842 3.701 8.005 1.00 15.00 H new ATOM 0 HA LYS A 204 8.022 5.773 9.743 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.878 6.157 8.449 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.145 4.855 9.364 1.00 15.00 H new ATOM 0 HG2 LYS A 204 5.392 6.100 11.446 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.308 7.356 10.637 1.00 15.00 H new ATOM 0 HD2 LYS A 204 3.415 6.613 10.035 1.00 15.00 H new ATOM 0 HD3 LYS A 204 3.934 8.009 10.959 1.00 15.00 H new ATOM 0 HE2 LYS A 204 5.052 8.970 9.022 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.806 7.508 8.088 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 3.215 9.206 7.494 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 2.415 7.879 8.188 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 2.654 9.296 9.094 1.00 15.00 H new ATOM 562 N ALA A 205 7.072 2.810 10.615 1.00 15.00 N ATOM 563 CA ALA A 205 7.028 1.850 11.707 1.00 15.00 C ATOM 564 C ALA A 205 8.116 0.801 11.533 1.00 15.00 C ATOM 565 O ALA A 205 8.016 -0.005 10.585 1.00 15.00 O ATOM 566 CB ALA A 205 5.655 1.196 11.780 1.00 15.00 C ATOM 567 OXT ALA A 205 9.065 0.785 12.345 1.00 15.00 O ATOM 0 H ALA A 205 6.926 2.403 9.691 1.00 15.00 H new ATOM 0 HA ALA A 205 7.207 2.377 12.644 1.00 15.00 H new ATOM 0 HB1 ALA A 205 5.636 0.480 12.602 1.00 15.00 H new ATOM 0 HB2 ALA A 205 4.896 1.960 11.948 1.00 15.00 H new ATOM 0 HB3 ALA A 205 5.448 0.679 10.843 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 0.736 -4.167 -10.827 1.00 15.00 N ATOM 575 CA SER B 201 0.137 -2.864 -11.172 1.00 15.00 C ATOM 576 C SER B 201 -1.386 -2.947 -11.161 1.00 15.00 C ATOM 577 O SER B 201 -2.067 -2.084 -11.714 1.00 15.00 O ATOM 578 CB SER B 201 0.640 -2.413 -12.543 1.00 15.00 C ATOM 579 OG SER B 201 2.051 -2.240 -12.529 1.00 15.00 O ATOM 0 HA SER B 201 0.437 -2.131 -10.424 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.367 -3.151 -13.297 1.00 15.00 H new ATOM 0 HB3 SER B 201 0.157 -1.477 -12.823 1.00 15.00 H new ATOM 0 HG SER B 201 2.446 -2.832 -11.856 1.00 15.00 H new ATOM 587 N THR B 202 -1.923 -3.958 -10.487 1.00 15.00 N ATOM 588 CA THR B 202 -3.363 -4.109 -10.376 1.00 15.00 C ATOM 589 C THR B 202 -3.860 -3.359 -9.147 1.00 15.00 C ATOM 590 O THR B 202 -3.310 -3.500 -8.052 1.00 15.00 O ATOM 591 CB THR B 202 -3.782 -5.602 -10.313 1.00 15.00 C ATOM 592 OG1 THR B 202 -5.201 -5.716 -10.139 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.068 -6.336 -9.185 1.00 15.00 C ATOM 0 H THR B 202 -1.382 -4.681 -10.012 1.00 15.00 H new ATOM 0 HA THR B 202 -3.821 -3.685 -11.270 1.00 15.00 H new ATOM 0 HB THR B 202 -3.494 -6.063 -11.258 1.00 15.00 H new ATOM 0 HG1 THR B 202 -5.451 -6.663 -10.103 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.386 -7.379 -9.171 1.00 15.00 H new ATOM 0 HG22 THR B 202 -1.991 -6.287 -9.344 1.00 15.00 H new ATOM 0 HG23 THR B 202 -3.316 -5.868 -8.232 1.00 15.00 H new ATOM 601 N TYR B 203 -4.878 -2.535 -9.344 1.00 15.00 N ATOM 602 CA TYR B 203 -5.372 -1.670 -8.289 1.00 15.00 C ATOM 603 C TYR B 203 -6.503 -2.352 -7.532 1.00 15.00 C ATOM 604 O TYR B 203 -7.539 -2.682 -8.113 1.00 15.00 O ATOM 605 CB TYR B 203 -5.853 -0.340 -8.877 1.00 15.00 C ATOM 606 CG TYR B 203 -5.827 0.805 -7.892 1.00 15.00 C ATOM 607 CD1 TYR B 203 -4.654 1.515 -7.673 1.00 15.00 C ATOM 608 CD2 TYR B 203 -6.964 1.182 -7.189 1.00 15.00 C ATOM 609 CE1 TYR B 203 -4.614 2.568 -6.781 1.00 15.00 C ATOM 610 CE2 TYR B 203 -6.932 2.233 -6.294 1.00 15.00 C ATOM 611 CZ TYR B 203 -5.755 2.923 -6.094 1.00 15.00 C ATOM 612 OH TYR B 203 -5.717 3.972 -5.210 1.00 15.00 O ATOM 0 H TYR B 203 -5.378 -2.449 -10.229 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.558 -1.470 -7.592 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.229 -0.085 -9.733 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.870 -0.464 -9.249 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -3.758 1.239 -8.209 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -7.888 0.645 -7.345 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -3.694 3.111 -6.622 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -7.824 2.513 -5.754 1.00 15.00 H new ATOM 0 HH TYR B 203 -5.211 4.713 -5.603 1.00 15.00 H new ATOM 622 N PRO B 204 -6.312 -2.576 -6.226 1.00 15.00 N ATOM 623 CA PRO B 204 -7.306 -3.232 -5.381 1.00 15.00 C ATOM 624 C PRO B 204 -8.395 -2.265 -4.915 1.00 15.00 C ATOM 625 O PRO B 204 -8.884 -1.441 -5.689 1.00 15.00 O ATOM 626 CB PRO B 204 -6.464 -3.707 -4.195 1.00 15.00 C ATOM 627 CG PRO B 204 -5.415 -2.659 -4.060 1.00 15.00 C ATOM 628 CD PRO B 204 -5.104 -2.202 -5.461 1.00 15.00 C ATOM 0 HA PRO B 204 -7.842 -4.028 -5.898 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.063 -3.792 -3.288 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.027 -4.688 -4.382 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.769 -1.829 -3.448 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.525 -3.058 -3.573 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -4.921 -1.128 -5.501 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.213 -2.692 -5.854 1.00 15.00 H new ATOM 636 N HIS B 205 -8.789 -2.399 -3.660 1.00 15.00 N ATOM 637 CA HIS B 205 -9.759 -1.507 -3.054 1.00 15.00 C ATOM 638 C HIS B 205 -9.390 -1.313 -1.593 1.00 15.00 C ATOM 639 O HIS B 205 -8.888 -2.244 -0.959 1.00 15.00 O ATOM 640 CB HIS B 205 -11.173 -2.087 -3.181 1.00 15.00 C ATOM 641 CG HIS B 205 -12.255 -1.109 -2.837 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.919 -0.364 -3.782 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.774 -0.745 -1.642 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.797 0.417 -3.183 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.731 0.210 -1.879 1.00 15.00 N ATOM 0 H HIS B 205 -8.446 -3.128 -3.035 1.00 15.00 H new ATOM 0 HA HIS B 205 -9.747 -0.545 -3.566 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.323 -2.438 -4.202 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.260 -2.957 -2.530 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.487 -1.135 -0.677 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.461 1.111 -3.677 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.295 0.680 -1.170 1.00 15.00 H new HETATM 654 N SEP B 206 -9.635 -0.118 -1.071 1.00 15.00 N HETATM 655 CA SEP B 206 -9.314 0.211 0.308 1.00 15.00 C HETATM 656 CB SEP B 206 -9.817 1.621 0.637 1.00 15.00 C HETATM 657 OG SEP B 206 -11.096 1.860 0.072 1.00 15.00 O HETATM 658 C SEP B 206 -9.884 -0.833 1.272 1.00 15.00 C HETATM 659 O SEP B 206 -11.090 -1.093 1.291 1.00 15.00 O HETATM 660 P SEP B 206 -11.339 2.654 -1.327 1.00 15.00 P HETATM 661 O1P SEP B 206 -10.870 1.807 -2.429 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.586 3.913 -1.303 1.00 15.00 O HETATM 663 O3P SEP B 206 -12.775 2.915 -1.467 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.866 1.748 1.718 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -9.108 2.359 0.261 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.231 0.197 0.431 1.00 15.00 H new HETATM 0 H SEP B 206 -10.126 0.558 -1.656 1.00 15.00 H new ATOM 668 N PRO B 207 -9.001 -1.440 2.088 1.00 15.00 N ATOM 669 CA PRO B 207 -9.343 -2.579 2.947 1.00 15.00 C ATOM 670 C PRO B 207 -10.409 -2.246 3.987 1.00 15.00 C ATOM 671 O PRO B 207 -11.077 -3.136 4.511 1.00 15.00 O ATOM 672 CB PRO B 207 -8.024 -2.943 3.639 1.00 15.00 C ATOM 673 CG PRO B 207 -6.951 -2.236 2.878 1.00 15.00 C ATOM 674 CD PRO B 207 -7.593 -1.043 2.234 1.00 15.00 C ATOM 0 HA PRO B 207 -9.767 -3.393 2.359 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.032 -2.631 4.683 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.863 -4.021 3.630 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.143 -1.929 3.543 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.513 -2.893 2.126 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.491 -0.151 2.852 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.139 -0.816 1.269 1.00 15.00 H new ATOM 682 N THR B 208 -10.555 -0.971 4.298 1.00 15.00 N ATOM 683 CA THR B 208 -11.560 -0.542 5.247 1.00 15.00 C ATOM 684 C THR B 208 -12.773 0.016 4.509 1.00 15.00 C ATOM 685 O THR B 208 -12.899 1.225 4.304 1.00 15.00 O ATOM 686 CB THR B 208 -10.995 0.503 6.230 1.00 15.00 C ATOM 687 OG1 THR B 208 -9.751 0.029 6.770 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.972 0.767 7.367 1.00 15.00 C ATOM 0 H THR B 208 -9.990 -0.217 3.907 1.00 15.00 H new ATOM 0 HA THR B 208 -11.869 -1.410 5.830 1.00 15.00 H new ATOM 0 HB THR B 208 -10.836 1.435 5.688 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.006 0.412 6.261 1.00 15.00 H new ATOM 0 HG21 THR B 208 -11.549 1.508 8.046 1.00 15.00 H new ATOM 0 HG22 THR B 208 -12.911 1.142 6.960 1.00 15.00 H new ATOM 0 HG23 THR B 208 -12.157 -0.160 7.911 1.00 15.00 H new ATOM 696 N SER B 209 -13.635 -0.888 4.073 1.00 15.00 N ATOM 697 CA SER B 209 -14.842 -0.526 3.351 1.00 15.00 C ATOM 698 C SER B 209 -16.003 -1.376 3.846 1.00 15.00 C ATOM 699 O SER B 209 -16.898 -0.828 4.517 1.00 15.00 O ATOM 700 CB SER B 209 -14.651 -0.725 1.844 1.00 15.00 C ATOM 701 OG SER B 209 -13.630 0.118 1.333 1.00 15.00 O ATOM 702 OXT SER B 209 -15.983 -2.602 3.603 1.00 15.00 O ATOM 0 H SER B 209 -13.517 -1.892 4.210 1.00 15.00 H new ATOM 0 HA SER B 209 -15.058 0.527 3.532 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.399 -1.766 1.643 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.588 -0.518 1.327 1.00 15.00 H new ATOM 0 HG SER B 209 -12.772 -0.354 1.361 1.00 15.00 H new TER 708 SER B 209