USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, 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 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: B 205 HIS : no HE2:sc= 1.38 K(o=2.6,f=-7.1!) USER MOD Set 1.2: B 209 SER OG : rot 174:sc= 1.22 USER MOD Set 2.1: A 191 ASN : amide:sc= -2.69! K(o=-2.7!,f=-0.35) USER MOD Set 2.2: A 198 THR OG1 : rot -170:sc= 0 USER MOD Set 3.1: A 182 THR OG1 : rot -131:sc= -1.35 USER MOD Set 3.2: A 186 GLN : amide:sc= -0.985 K(o=-2.3,f=-1.4) USER MOD Single : A 179 MET CE :methyl -140:sc= -0.331 (180deg=-1.44) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0.00504 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 188 TYR OH : rot 176:sc= 1.27 USER MOD Single : A 192 HIS : no HD1:sc= -0.738 K(o=-0.74,f=-7.9!) USER MOD Single : A 195 GLN : amide:sc= -0.294 K(o=-0.29,f=-0.87) USER MOD Single : A 196 THR OG1 : rot 180:sc= -2.85! USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc=-0.00732 X(o=-0.0073,f=-0.45) USER MOD Single : A 204 LYS NZ :NH3+ -169:sc= 1.18 (180deg=1.14) USER MOD Single : B 201 SER OG : rot 32:sc= 0.201 USER MOD Single : B 203 TYR OH : rot -136:sc= 0.0749 USER MOD Single : B 208 THR OG1 : rot -102:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 10.392 6.091 -5.202 1.00 15.00 N ATOM 2 CA ASP A 170 9.756 4.752 -5.155 1.00 15.00 C ATOM 3 C ASP A 170 10.784 3.646 -4.930 1.00 15.00 C ATOM 4 O ASP A 170 10.422 2.496 -4.706 1.00 15.00 O ATOM 5 CB ASP A 170 9.012 4.479 -6.458 1.00 15.00 C ATOM 6 CG ASP A 170 9.958 4.342 -7.628 1.00 15.00 C ATOM 7 OD1 ASP A 170 10.741 5.281 -7.863 1.00 15.00 O ATOM 8 OD2 ASP A 170 9.930 3.294 -8.305 1.00 15.00 O1- ATOM 0 HA ASP A 170 9.059 4.753 -4.317 1.00 15.00 H new ATOM 0 HB2 ASP A 170 8.425 3.566 -6.357 1.00 15.00 H new ATOM 0 HB3 ASP A 170 8.310 5.290 -6.652 1.00 15.00 H new ATOM 13 N VAL A 171 12.063 3.989 -5.010 1.00 15.00 N ATOM 14 CA VAL A 171 13.134 2.999 -4.881 1.00 15.00 C ATOM 15 C VAL A 171 13.142 2.331 -3.497 1.00 15.00 C ATOM 16 O VAL A 171 13.212 1.108 -3.406 1.00 15.00 O ATOM 17 CB VAL A 171 14.510 3.628 -5.159 1.00 15.00 C ATOM 18 CG1 VAL A 171 15.561 2.554 -5.378 1.00 15.00 C ATOM 19 CG2 VAL A 171 14.422 4.556 -6.352 1.00 15.00 C ATOM 0 H VAL A 171 12.388 4.944 -5.163 1.00 15.00 H new ATOM 0 HA VAL A 171 12.935 2.230 -5.628 1.00 15.00 H new ATOM 0 HB VAL A 171 14.812 4.211 -4.289 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.525 3.023 -5.573 1.00 15.00 H new ATOM 0 HG12 VAL A 171 15.634 1.930 -4.487 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.279 1.937 -6.231 1.00 15.00 H new ATOM 0 HG21 VAL A 171 15.400 4.997 -6.542 1.00 15.00 H new ATOM 0 HG22 VAL A 171 14.101 3.993 -7.228 1.00 15.00 H new ATOM 0 HG23 VAL A 171 13.701 5.347 -6.145 1.00 15.00 H new ATOM 29 N PRO A 172 13.070 3.117 -2.395 1.00 15.00 N ATOM 30 CA PRO A 172 12.957 2.568 -1.033 1.00 15.00 C ATOM 31 C PRO A 172 11.698 1.719 -0.832 1.00 15.00 C ATOM 32 O PRO A 172 11.534 1.073 0.204 1.00 15.00 O ATOM 33 CB PRO A 172 12.916 3.805 -0.129 1.00 15.00 C ATOM 34 CG PRO A 172 13.506 4.897 -0.947 1.00 15.00 C ATOM 35 CD PRO A 172 13.138 4.590 -2.370 1.00 15.00 C ATOM 0 HA PRO A 172 13.787 1.896 -0.814 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.895 4.043 0.169 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.486 3.645 0.786 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.115 5.868 -0.643 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.588 4.937 -0.823 1.00 15.00 H new ATOM 0 HD2 PRO A 172 12.184 5.041 -2.645 1.00 15.00 H new ATOM 0 HD3 PRO A 172 13.883 4.970 -3.069 1.00 15.00 H new ATOM 43 N LEU A 173 10.798 1.748 -1.808 1.00 15.00 N ATOM 44 CA LEU A 173 9.509 1.082 -1.691 1.00 15.00 C ATOM 45 C LEU A 173 9.644 -0.355 -2.200 1.00 15.00 C ATOM 46 O LEU A 173 9.950 -0.579 -3.371 1.00 15.00 O ATOM 47 CB LEU A 173 8.458 1.863 -2.507 1.00 15.00 C ATOM 48 CG LEU A 173 6.969 1.613 -2.187 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.550 0.189 -2.506 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.656 1.946 -0.737 1.00 15.00 C ATOM 0 H LEU A 173 10.941 2.230 -2.696 1.00 15.00 H new ATOM 0 HA LEU A 173 9.186 1.055 -0.650 1.00 15.00 H new ATOM 0 HB2 LEU A 173 8.655 2.927 -2.376 1.00 15.00 H new ATOM 0 HB3 LEU A 173 8.617 1.637 -3.561 1.00 15.00 H new ATOM 0 HG LEU A 173 6.392 2.279 -2.828 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.495 0.058 -2.265 1.00 15.00 H new ATOM 0 HD12 LEU A 173 6.708 -0.008 -3.566 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.146 -0.507 -1.915 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.600 1.760 -0.541 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.262 1.321 -0.081 1.00 15.00 H new ATOM 0 HD23 LEU A 173 6.881 2.996 -0.548 1.00 15.00 H new ATOM 62 N PRO A 174 9.451 -1.335 -1.294 1.00 15.00 N ATOM 63 CA PRO A 174 9.567 -2.771 -1.599 1.00 15.00 C ATOM 64 C PRO A 174 8.808 -3.175 -2.867 1.00 15.00 C ATOM 65 O PRO A 174 7.743 -2.636 -3.168 1.00 15.00 O ATOM 66 CB PRO A 174 8.960 -3.433 -0.360 1.00 15.00 C ATOM 67 CG PRO A 174 9.169 -2.459 0.741 1.00 15.00 C ATOM 68 CD PRO A 174 9.097 -1.101 0.114 1.00 15.00 C ATOM 0 HA PRO A 174 10.597 -3.067 -1.800 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.900 -3.643 -0.505 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.447 -4.384 -0.143 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.407 -2.573 1.512 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.135 -2.616 1.222 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.100 -0.671 0.208 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.790 -0.406 0.589 1.00 15.00 H new ATOM 76 N ALA A 175 9.322 -4.180 -3.567 1.00 15.00 N ATOM 77 CA ALA A 175 8.818 -4.524 -4.892 1.00 15.00 C ATOM 78 C ALA A 175 7.684 -5.540 -4.808 1.00 15.00 C ATOM 79 O ALA A 175 6.964 -5.759 -5.783 1.00 15.00 O ATOM 80 CB ALA A 175 9.951 -5.057 -5.760 1.00 15.00 C ATOM 0 H ALA A 175 10.087 -4.770 -3.240 1.00 15.00 H new ATOM 0 HA ALA A 175 8.417 -3.619 -5.349 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.565 -5.311 -6.747 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.724 -4.295 -5.858 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.376 -5.947 -5.297 1.00 15.00 H new ATOM 86 N GLY A 176 7.516 -6.147 -3.639 1.00 15.00 N ATOM 87 CA GLY A 176 6.389 -7.036 -3.421 1.00 15.00 C ATOM 88 C GLY A 176 5.152 -6.275 -2.984 1.00 15.00 C ATOM 89 O GLY A 176 4.124 -6.867 -2.647 1.00 15.00 O ATOM 0 H GLY A 176 8.139 -6.040 -2.839 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.174 -7.584 -4.339 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.649 -7.774 -2.663 1.00 15.00 H new ATOM 93 N TRP A 177 5.257 -4.953 -2.998 1.00 15.00 N ATOM 94 CA TRP A 177 4.202 -4.087 -2.501 1.00 15.00 C ATOM 95 C TRP A 177 3.608 -3.255 -3.634 1.00 15.00 C ATOM 96 O TRP A 177 4.307 -2.860 -4.567 1.00 15.00 O ATOM 97 CB TRP A 177 4.745 -3.172 -1.397 1.00 15.00 C ATOM 98 CG TRP A 177 5.264 -3.910 -0.192 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.218 -4.885 -0.177 1.00 15.00 C ATOM 100 CD2 TRP A 177 4.873 -3.720 1.176 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.447 -5.308 1.107 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.636 -4.613 1.954 1.00 15.00 C ATOM 103 CE3 TRP A 177 3.956 -2.887 1.820 1.00 15.00 C ATOM 104 CZ2 TRP A 177 5.512 -4.693 3.334 1.00 15.00 C ATOM 105 CZ3 TRP A 177 3.832 -2.971 3.196 1.00 15.00 C ATOM 106 CH2 TRP A 177 4.609 -3.869 3.937 1.00 15.00 C ATOM 0 H TRP A 177 6.073 -4.455 -3.353 1.00 15.00 H new ATOM 0 HA TRP A 177 3.412 -4.711 -2.084 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.547 -2.559 -1.809 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.954 -2.492 -1.081 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.721 -5.269 -1.052 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.116 -6.027 1.384 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.355 -2.190 1.255 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.110 -5.384 3.910 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.125 -2.334 3.706 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.490 -3.910 5.010 1.00 15.00 H new ATOM 117 N GLU A 178 2.318 -2.992 -3.526 1.00 15.00 N ATOM 118 CA GLU A 178 1.575 -2.252 -4.530 1.00 15.00 C ATOM 119 C GLU A 178 1.290 -0.843 -4.028 1.00 15.00 C ATOM 120 O GLU A 178 0.881 -0.665 -2.877 1.00 15.00 O ATOM 121 CB GLU A 178 0.255 -2.976 -4.815 1.00 15.00 C ATOM 122 CG GLU A 178 -0.546 -2.381 -5.959 1.00 15.00 C ATOM 123 CD GLU A 178 0.129 -2.581 -7.297 1.00 15.00 C ATOM 124 OE1 GLU A 178 0.002 -3.687 -7.866 1.00 15.00 O ATOM 125 OE2 GLU A 178 0.793 -1.641 -7.780 1.00 15.00 O1- ATOM 0 H GLU A 178 1.751 -3.289 -2.731 1.00 15.00 H new ATOM 0 HA GLU A 178 2.163 -2.190 -5.445 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.468 -4.021 -5.040 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.356 -2.962 -3.913 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.536 -2.837 -5.982 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.690 -1.315 -5.783 1.00 15.00 H new ATOM 132 N MET A 179 1.468 0.150 -4.890 1.00 15.00 N ATOM 133 CA MET A 179 1.204 1.529 -4.506 1.00 15.00 C ATOM 134 C MET A 179 -0.239 1.895 -4.792 1.00 15.00 C ATOM 135 O MET A 179 -0.606 2.153 -5.940 1.00 15.00 O ATOM 136 CB MET A 179 2.113 2.521 -5.235 1.00 15.00 C ATOM 137 CG MET A 179 3.593 2.374 -4.945 1.00 15.00 C ATOM 138 SD MET A 179 4.030 2.859 -3.269 1.00 15.00 S ATOM 139 CE MET A 179 3.872 4.639 -3.390 1.00 15.00 C ATOM 0 H MET A 179 1.791 0.028 -5.850 1.00 15.00 H new ATOM 0 HA MET A 179 1.407 1.595 -3.437 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.957 2.411 -6.308 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.806 3.533 -4.970 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.888 1.337 -5.106 1.00 15.00 H new ATOM 0 HG3 MET A 179 4.159 2.980 -5.652 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.682 5.115 -2.837 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.923 4.938 -4.437 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.915 4.949 -2.970 1.00 15.00 H new ATOM 149 N ALA A 180 -1.064 1.892 -3.762 1.00 15.00 N ATOM 150 CA ALA A 180 -2.427 2.351 -3.904 1.00 15.00 C ATOM 151 C ALA A 180 -2.553 3.754 -3.339 1.00 15.00 C ATOM 152 O ALA A 180 -2.794 3.949 -2.145 1.00 15.00 O ATOM 153 CB ALA A 180 -3.393 1.392 -3.237 1.00 15.00 C ATOM 0 H ALA A 180 -0.814 1.578 -2.824 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.686 2.381 -4.962 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.412 1.759 -3.358 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.305 0.408 -3.698 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.157 1.318 -2.175 1.00 15.00 H new ATOM 159 N LYS A 181 -2.335 4.731 -4.203 1.00 15.00 N ATOM 160 CA LYS A 181 -2.402 6.125 -3.812 1.00 15.00 C ATOM 161 C LYS A 181 -3.686 6.740 -4.351 1.00 15.00 C ATOM 162 O LYS A 181 -3.822 6.931 -5.560 1.00 15.00 O ATOM 163 CB LYS A 181 -1.188 6.899 -4.347 1.00 15.00 C ATOM 164 CG LYS A 181 0.162 6.251 -4.047 1.00 15.00 C ATOM 165 CD LYS A 181 1.310 7.199 -4.369 1.00 15.00 C ATOM 166 CE LYS A 181 1.227 7.738 -5.794 1.00 15.00 C ATOM 167 NZ LYS A 181 1.341 6.666 -6.820 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.109 4.581 -5.186 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.394 6.185 -2.724 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.291 7.010 -5.426 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.197 7.902 -3.921 1.00 15.00 H new ATOM 0 HG2 LYS A 181 0.206 5.966 -2.996 1.00 15.00 H new ATOM 0 HG3 LYS A 181 0.267 5.336 -4.630 1.00 15.00 H new ATOM 0 HD2 LYS A 181 1.300 8.032 -3.666 1.00 15.00 H new ATOM 0 HD3 LYS A 181 2.258 6.679 -4.233 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.280 8.262 -5.925 1.00 15.00 H new ATOM 0 HE3 LYS A 181 2.020 8.469 -5.948 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.278 7.086 -7.769 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 2.255 6.181 -6.715 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 0.569 5.981 -6.693 1.00 15.00 H new ATOM 181 N THR A 182 -4.635 7.015 -3.468 1.00 15.00 N ATOM 182 CA THR A 182 -5.918 7.556 -3.886 1.00 15.00 C ATOM 183 C THR A 182 -5.973 9.071 -3.702 1.00 15.00 C ATOM 184 O THR A 182 -5.368 9.622 -2.775 1.00 15.00 O ATOM 185 CB THR A 182 -7.084 6.891 -3.125 1.00 15.00 C ATOM 186 OG1 THR A 182 -6.837 6.913 -1.714 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.275 5.454 -3.581 1.00 15.00 C ATOM 0 H THR A 182 -4.541 6.873 -2.462 1.00 15.00 H new ATOM 0 HA THR A 182 -6.025 7.333 -4.948 1.00 15.00 H new ATOM 0 HB THR A 182 -7.991 7.455 -3.342 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.988 6.019 -1.341 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.102 5.005 -3.031 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.497 5.437 -4.648 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.363 4.888 -3.391 1.00 15.00 H new ATOM 195 N SER A 183 -6.717 9.730 -4.590 1.00 15.00 N ATOM 196 CA SER A 183 -6.844 11.188 -4.596 1.00 15.00 C ATOM 197 C SER A 183 -7.481 11.713 -3.308 1.00 15.00 C ATOM 198 O SER A 183 -7.434 12.911 -3.024 1.00 15.00 O ATOM 199 CB SER A 183 -7.671 11.618 -5.807 1.00 15.00 C ATOM 200 OG SER A 183 -8.855 10.842 -5.904 1.00 15.00 O ATOM 0 H SER A 183 -7.250 9.268 -5.327 1.00 15.00 H new ATOM 0 HA SER A 183 -5.843 11.615 -4.658 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.928 12.674 -5.722 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.080 11.505 -6.716 1.00 15.00 H new ATOM 0 HG SER A 183 -9.373 11.132 -6.684 1.00 15.00 H new ATOM 206 N SER A 184 -8.088 10.812 -2.546 1.00 15.00 N ATOM 207 CA SER A 184 -8.690 11.150 -1.266 1.00 15.00 C ATOM 208 C SER A 184 -7.623 11.578 -0.257 1.00 15.00 C ATOM 209 O SER A 184 -7.933 12.125 0.799 1.00 15.00 O ATOM 210 CB SER A 184 -9.477 9.952 -0.735 1.00 15.00 C ATOM 211 OG SER A 184 -10.322 9.421 -1.745 1.00 15.00 O ATOM 0 H SER A 184 -8.176 9.828 -2.799 1.00 15.00 H new ATOM 0 HA SER A 184 -9.370 11.989 -1.411 1.00 15.00 H new ATOM 0 HB2 SER A 184 -8.788 9.182 -0.388 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.075 10.255 0.125 1.00 15.00 H new ATOM 0 HG SER A 184 -10.817 8.654 -1.388 1.00 15.00 H new ATOM 217 N GLY A 185 -6.366 11.288 -0.578 1.00 15.00 N ATOM 218 CA GLY A 185 -5.278 11.609 0.320 1.00 15.00 C ATOM 219 C GLY A 185 -4.839 10.397 1.106 1.00 15.00 C ATOM 220 O GLY A 185 -4.215 10.515 2.160 1.00 15.00 O ATOM 0 H GLY A 185 -6.084 10.835 -1.447 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.436 11.999 -0.251 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.590 12.396 1.006 1.00 15.00 H new ATOM 224 N GLN A 186 -5.151 9.223 0.579 1.00 15.00 N ATOM 225 CA GLN A 186 -4.884 7.979 1.278 1.00 15.00 C ATOM 226 C GLN A 186 -3.846 7.157 0.533 1.00 15.00 C ATOM 227 O GLN A 186 -4.026 6.824 -0.639 1.00 15.00 O ATOM 228 CB GLN A 186 -6.174 7.174 1.432 1.00 15.00 C ATOM 229 CG GLN A 186 -7.243 7.889 2.243 1.00 15.00 C ATOM 230 CD GLN A 186 -8.526 7.087 2.368 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.239 7.193 3.364 1.00 15.00 O ATOM 232 NE2 GLN A 186 -8.838 6.292 1.358 1.00 15.00 N ATOM 0 H GLN A 186 -5.591 9.107 -0.334 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.493 8.218 2.267 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.571 6.947 0.443 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -5.944 6.222 1.909 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -6.855 8.101 3.239 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.465 8.849 1.776 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.221 6.230 0.548 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.696 5.741 1.389 1.00 15.00 H new ATOM 241 N ARG A 187 -2.758 6.836 1.210 1.00 15.00 N ATOM 242 CA ARG A 187 -1.731 5.992 0.631 1.00 15.00 C ATOM 243 C ARG A 187 -1.631 4.678 1.411 1.00 15.00 C ATOM 244 O ARG A 187 -1.108 4.644 2.525 1.00 15.00 O ATOM 245 CB ARG A 187 -0.382 6.724 0.595 1.00 15.00 C ATOM 246 CG ARG A 187 0.095 7.230 1.949 1.00 15.00 C ATOM 247 CD ARG A 187 1.334 8.097 1.816 1.00 15.00 C ATOM 248 NE ARG A 187 2.424 7.412 1.126 1.00 15.00 N ATOM 249 CZ ARG A 187 3.319 8.037 0.360 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.281 9.359 0.244 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.263 7.344 -0.269 1.00 15.00 N ATOM 0 H ARG A 187 -2.564 7.148 2.162 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.005 5.759 -0.398 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.372 6.051 0.186 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.459 7.569 -0.089 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -0.701 7.802 2.425 1.00 15.00 H new ATOM 0 HG3 ARG A 187 0.311 6.382 2.599 1.00 15.00 H new ATOM 0 HD2 ARG A 187 1.080 9.007 1.273 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.670 8.400 2.808 1.00 15.00 H new ATOM 0 HE ARG A 187 2.505 6.401 1.236 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.568 9.894 0.740 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.964 9.839 -0.341 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.305 6.330 -0.167 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.945 7.826 -0.854 1.00 15.00 H new ATOM 265 N TYR A 188 -2.184 3.606 0.854 1.00 15.00 N ATOM 266 CA TYR A 188 -2.134 2.308 1.499 1.00 15.00 C ATOM 267 C TYR A 188 -1.446 1.313 0.581 1.00 15.00 C ATOM 268 O TYR A 188 -1.744 1.239 -0.612 1.00 15.00 O ATOM 269 CB TYR A 188 -3.541 1.828 1.889 1.00 15.00 C ATOM 270 CG TYR A 188 -4.558 1.873 0.771 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.186 3.063 0.428 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.893 0.726 0.063 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.116 3.112 -0.589 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.821 0.766 -0.957 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.430 1.961 -1.281 1.00 15.00 C ATOM 276 OH TYR A 188 -7.347 2.011 -2.302 1.00 15.00 O ATOM 0 H TYR A 188 -2.671 3.615 -0.042 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.558 2.392 2.421 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.471 0.804 2.257 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.903 2.440 2.715 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -4.942 3.966 0.967 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.420 -0.212 0.315 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.596 4.046 -0.842 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.070 -0.134 -1.500 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.408 1.131 -2.730 1.00 15.00 H new ATOM 286 N PHE A 189 -0.523 0.558 1.134 1.00 15.00 N ATOM 287 CA PHE A 189 0.316 -0.315 0.339 1.00 15.00 C ATOM 288 C PHE A 189 -0.105 -1.767 0.501 1.00 15.00 C ATOM 289 O PHE A 189 -0.281 -2.260 1.617 1.00 15.00 O ATOM 290 CB PHE A 189 1.783 -0.125 0.732 1.00 15.00 C ATOM 291 CG PHE A 189 2.245 1.300 0.600 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.837 2.065 -0.477 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.073 1.877 1.549 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.247 3.375 -0.614 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.489 3.191 1.419 1.00 15.00 C ATOM 296 CZ PHE A 189 3.076 3.940 0.335 1.00 15.00 C ATOM 0 H PHE A 189 -0.333 0.530 2.136 1.00 15.00 H new ATOM 0 HA PHE A 189 0.198 -0.052 -0.712 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.923 -0.453 1.762 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.407 -0.763 0.106 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.187 1.630 -1.222 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.397 1.296 2.399 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.920 3.958 -1.462 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.136 3.630 2.164 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.400 4.965 0.230 1.00 15.00 H new ATOM 306 N LEU A 190 -0.254 -2.446 -0.624 1.00 15.00 N ATOM 307 CA LEU A 190 -0.624 -3.854 -0.628 1.00 15.00 C ATOM 308 C LEU A 190 0.618 -4.736 -0.591 1.00 15.00 C ATOM 309 O LEU A 190 1.582 -4.465 -1.282 1.00 15.00 O ATOM 310 CB LEU A 190 -1.402 -4.218 -1.897 1.00 15.00 C ATOM 311 CG LEU A 190 -2.921 -4.087 -1.846 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.531 -4.902 -2.976 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.469 -4.546 -0.507 1.00 15.00 C ATOM 0 H LEU A 190 -0.124 -2.043 -1.552 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.242 -4.020 0.254 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.036 -3.590 -2.709 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.160 -5.249 -2.157 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.187 -3.037 -1.966 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.617 -4.812 -2.944 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.164 -4.530 -3.932 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.250 -5.949 -2.862 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.554 -4.440 -0.502 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.206 -5.591 -0.345 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.042 -3.937 0.289 1.00 15.00 H new ATOM 325 N ASN A 191 0.592 -5.804 0.185 1.00 15.00 N ATOM 326 CA ASN A 191 1.612 -6.822 0.060 1.00 15.00 C ATOM 327 C ASN A 191 1.072 -7.866 -0.888 1.00 15.00 C ATOM 328 O ASN A 191 0.159 -8.603 -0.519 1.00 15.00 O ATOM 329 CB ASN A 191 1.952 -7.508 1.394 1.00 15.00 C ATOM 330 CG ASN A 191 2.449 -6.577 2.494 1.00 15.00 C ATOM 331 OD1 ASN A 191 3.303 -6.961 3.296 1.00 15.00 O ATOM 332 ND2 ASN A 191 1.895 -5.377 2.577 1.00 15.00 N ATOM 0 H ASN A 191 -0.114 -5.986 0.898 1.00 15.00 H new ATOM 0 HA ASN A 191 2.528 -6.350 -0.295 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.064 -8.028 1.754 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.713 -8.267 1.211 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.172 -4.738 3.322 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.191 -5.092 1.896 1.00 15.00 H new ATOM 339 N HIS A 192 1.600 -7.919 -2.107 1.00 15.00 N ATOM 340 CA HIS A 192 1.102 -8.861 -3.112 1.00 15.00 C ATOM 341 C HIS A 192 1.474 -10.291 -2.748 1.00 15.00 C ATOM 342 O HIS A 192 1.111 -11.234 -3.447 1.00 15.00 O ATOM 343 CB HIS A 192 1.645 -8.540 -4.508 1.00 15.00 C ATOM 344 CG HIS A 192 0.808 -7.568 -5.283 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.498 -7.823 -5.652 1.00 15.00 N ATOM 346 CD2 HIS A 192 1.099 -6.340 -5.770 1.00 15.00 C ATOM 347 CE1 HIS A 192 -0.970 -6.794 -6.332 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.023 -5.883 -6.417 1.00 15.00 N ATOM 0 H HIS A 192 2.367 -7.327 -2.424 1.00 15.00 H new ATOM 0 HA HIS A 192 0.017 -8.760 -3.128 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.653 -8.137 -4.410 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.726 -9.467 -5.076 1.00 15.00 H new ATOM 0 HD2 HIS A 192 2.038 -5.817 -5.669 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -1.964 -6.713 -6.748 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.109 -4.982 -6.888 1.00 15.00 H new ATOM 357 N ILE A 193 2.190 -10.437 -1.647 1.00 15.00 N ATOM 358 CA ILE A 193 2.633 -11.736 -1.183 1.00 15.00 C ATOM 359 C ILE A 193 1.582 -12.339 -0.259 1.00 15.00 C ATOM 360 O ILE A 193 1.188 -13.495 -0.414 1.00 15.00 O ATOM 361 CB ILE A 193 3.974 -11.629 -0.421 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.819 -10.472 -0.976 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.739 -12.940 -0.505 1.00 15.00 C ATOM 364 CD1 ILE A 193 4.886 -9.278 -0.046 1.00 15.00 C ATOM 0 H ILE A 193 2.479 -9.660 -1.053 1.00 15.00 H new ATOM 0 HA ILE A 193 2.776 -12.374 -2.055 1.00 15.00 H new ATOM 0 HB ILE A 193 3.760 -11.423 0.628 1.00 15.00 H new ATOM 0 HG12 ILE A 193 5.830 -10.830 -1.169 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.405 -10.155 -1.933 1.00 15.00 H new ATOM 0 HG21 ILE A 193 5.680 -12.847 0.037 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.143 -13.738 -0.063 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.943 -13.176 -1.549 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.498 -8.498 -0.499 1.00 15.00 H new ATOM 0 HD12 ILE A 193 3.880 -8.895 0.128 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.328 -9.581 0.903 1.00 15.00 H new ATOM 376 N ASP A 194 1.120 -11.532 0.688 1.00 15.00 N ATOM 377 CA ASP A 194 0.138 -11.975 1.674 1.00 15.00 C ATOM 378 C ASP A 194 -1.270 -11.512 1.307 1.00 15.00 C ATOM 379 O ASP A 194 -2.248 -11.980 1.892 1.00 15.00 O ATOM 380 CB ASP A 194 0.487 -11.438 3.063 1.00 15.00 C ATOM 381 CG ASP A 194 1.823 -11.924 3.577 1.00 15.00 C ATOM 382 OD1 ASP A 194 1.944 -13.124 3.904 1.00 15.00 O ATOM 383 OD2 ASP A 194 2.754 -11.099 3.687 1.00 15.00 O1- ATOM 0 H ASP A 194 1.411 -10.560 0.795 1.00 15.00 H new ATOM 0 HA ASP A 194 0.162 -13.065 1.682 1.00 15.00 H new ATOM 0 HB2 ASP A 194 0.493 -10.348 3.032 1.00 15.00 H new ATOM 0 HB3 ASP A 194 -0.293 -11.733 3.765 1.00 15.00 H new ATOM 388 N GLN A 195 -1.347 -10.561 0.372 1.00 15.00 N ATOM 389 CA GLN A 195 -2.606 -9.903 -0.002 1.00 15.00 C ATOM 390 C GLN A 195 -3.067 -9.010 1.154 1.00 15.00 C ATOM 391 O GLN A 195 -4.252 -8.735 1.331 1.00 15.00 O ATOM 392 CB GLN A 195 -3.680 -10.938 -0.376 1.00 15.00 C ATOM 393 CG GLN A 195 -4.824 -10.367 -1.203 1.00 15.00 C ATOM 394 CD GLN A 195 -4.361 -9.817 -2.542 1.00 15.00 C ATOM 395 OE1 GLN A 195 -3.386 -10.298 -3.124 1.00 15.00 O ATOM 396 NE2 GLN A 195 -5.052 -8.804 -3.037 1.00 15.00 N ATOM 0 H GLN A 195 -0.538 -10.224 -0.149 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.442 -9.284 -0.884 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -3.211 -11.749 -0.933 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -4.086 -11.372 0.538 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.568 -11.145 -1.372 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -5.314 -9.574 -0.639 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -5.853 -8.434 -2.525 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.784 -8.392 -3.931 1.00 15.00 H new ATOM 405 N THR A 196 -2.087 -8.512 1.901 1.00 15.00 N ATOM 406 CA THR A 196 -2.348 -7.688 3.080 1.00 15.00 C ATOM 407 C THR A 196 -2.364 -6.208 2.718 1.00 15.00 C ATOM 408 O THR A 196 -1.690 -5.792 1.783 1.00 15.00 O ATOM 409 CB THR A 196 -1.278 -7.924 4.158 1.00 15.00 C ATOM 410 OG1 THR A 196 -0.036 -8.265 3.536 1.00 15.00 O ATOM 411 CG2 THR A 196 -1.689 -9.023 5.118 1.00 15.00 C ATOM 0 H THR A 196 -1.097 -8.665 1.710 1.00 15.00 H new ATOM 0 HA THR A 196 -3.325 -7.975 3.468 1.00 15.00 H new ATOM 0 HB THR A 196 -1.166 -7.003 4.730 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.645 -8.413 4.225 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.909 -9.163 5.866 1.00 15.00 H new ATOM 0 HG22 THR A 196 -2.620 -8.745 5.612 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.834 -9.952 4.567 1.00 15.00 H new ATOM 419 N THR A 197 -3.136 -5.419 3.446 1.00 15.00 N ATOM 420 CA THR A 197 -3.193 -3.989 3.192 1.00 15.00 C ATOM 421 C THR A 197 -2.606 -3.213 4.368 1.00 15.00 C ATOM 422 O THR A 197 -3.120 -3.271 5.486 1.00 15.00 O ATOM 423 CB THR A 197 -4.635 -3.529 2.927 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.321 -4.520 2.149 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.635 -2.211 2.172 1.00 15.00 C ATOM 0 H THR A 197 -3.728 -5.741 4.212 1.00 15.00 H new ATOM 0 HA THR A 197 -2.599 -3.786 2.301 1.00 15.00 H new ATOM 0 HB THR A 197 -5.142 -3.394 3.882 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.241 -4.226 1.982 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.662 -1.896 1.990 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.122 -1.453 2.764 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.120 -2.337 1.219 1.00 15.00 H new ATOM 433 N THR A 198 -1.525 -2.498 4.113 1.00 15.00 N ATOM 434 CA THR A 198 -0.794 -1.808 5.162 1.00 15.00 C ATOM 435 C THR A 198 -0.901 -0.284 5.003 1.00 15.00 C ATOM 436 O THR A 198 -0.741 0.241 3.903 1.00 15.00 O ATOM 437 CB THR A 198 0.689 -2.230 5.123 1.00 15.00 C ATOM 438 OG1 THR A 198 0.785 -3.661 5.041 1.00 15.00 O ATOM 439 CG2 THR A 198 1.437 -1.746 6.353 1.00 15.00 C ATOM 0 H THR A 198 -1.131 -2.379 3.180 1.00 15.00 H new ATOM 0 HA THR A 198 -1.232 -2.083 6.121 1.00 15.00 H new ATOM 0 HB THR A 198 1.144 -1.774 4.244 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.716 -3.935 5.175 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.479 -2.061 6.293 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.389 -0.658 6.403 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.981 -2.171 7.247 1.00 15.00 H new ATOM 447 N TRP A 199 -1.178 0.424 6.100 1.00 15.00 N ATOM 448 CA TRP A 199 -1.235 1.884 6.082 1.00 15.00 C ATOM 449 C TRP A 199 0.113 2.474 6.482 1.00 15.00 C ATOM 450 O TRP A 199 0.321 3.688 6.426 1.00 15.00 O ATOM 451 CB TRP A 199 -2.316 2.404 7.036 1.00 15.00 C ATOM 452 CG TRP A 199 -3.714 2.277 6.506 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.667 1.373 6.890 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.321 3.090 5.494 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.826 1.589 6.192 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.639 2.627 5.324 1.00 15.00 C ATOM 457 CE3 TRP A 199 -3.884 4.164 4.714 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.518 3.196 4.413 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.762 4.729 3.806 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.066 4.242 3.665 1.00 15.00 C ATOM 0 H TRP A 199 -1.366 0.008 7.012 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.482 2.193 5.066 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.246 1.861 7.978 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.117 3.453 7.257 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.526 0.603 7.634 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.691 1.059 6.303 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -2.879 4.546 4.818 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.525 2.823 4.301 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.436 5.559 3.197 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -6.728 4.705 2.948 1.00 15.00 H new ATOM 471 N GLN A 200 1.016 1.600 6.902 1.00 15.00 N ATOM 472 CA GLN A 200 2.345 2.003 7.331 1.00 15.00 C ATOM 473 C GLN A 200 3.322 1.958 6.160 1.00 15.00 C ATOM 474 O GLN A 200 3.430 0.944 5.473 1.00 15.00 O ATOM 475 CB GLN A 200 2.833 1.083 8.459 1.00 15.00 C ATOM 476 CG GLN A 200 4.277 1.327 8.875 1.00 15.00 C ATOM 477 CD GLN A 200 4.515 2.736 9.391 1.00 15.00 C ATOM 478 OE1 GLN A 200 3.627 3.360 9.975 1.00 15.00 O ATOM 479 NE2 GLN A 200 5.714 3.249 9.173 1.00 15.00 N ATOM 0 H GLN A 200 0.848 0.595 6.955 1.00 15.00 H new ATOM 0 HA GLN A 200 2.295 3.027 7.702 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.188 1.216 9.327 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.728 0.046 8.140 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.552 0.611 9.649 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.931 1.142 8.023 1.00 15.00 H new ATOM 0 HE21 GLN A 200 6.423 2.700 8.686 1.00 15.00 H new ATOM 0 HE22 GLN A 200 5.930 4.193 9.492 1.00 15.00 H new ATOM 488 N ASP A 201 4.030 3.063 5.948 1.00 15.00 N ATOM 489 CA ASP A 201 5.059 3.139 4.914 1.00 15.00 C ATOM 490 C ASP A 201 6.271 2.299 5.312 1.00 15.00 C ATOM 491 O ASP A 201 6.975 2.620 6.274 1.00 15.00 O ATOM 492 CB ASP A 201 5.463 4.602 4.684 1.00 15.00 C ATOM 493 CG ASP A 201 6.584 4.781 3.669 1.00 15.00 C ATOM 494 OD1 ASP A 201 6.818 3.874 2.846 1.00 15.00 O ATOM 495 OD2 ASP A 201 7.224 5.853 3.685 1.00 15.00 O1- ATOM 0 H ASP A 201 3.909 3.924 6.482 1.00 15.00 H new ATOM 0 HA ASP A 201 4.658 2.739 3.982 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.590 5.161 4.348 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.774 5.036 5.634 1.00 15.00 H new ATOM 500 N PRO A 202 6.514 1.199 4.583 1.00 15.00 N ATOM 501 CA PRO A 202 7.594 0.259 4.885 1.00 15.00 C ATOM 502 C PRO A 202 8.977 0.839 4.607 1.00 15.00 C ATOM 503 O PRO A 202 9.985 0.274 5.024 1.00 15.00 O ATOM 504 CB PRO A 202 7.306 -0.936 3.978 1.00 15.00 C ATOM 505 CG PRO A 202 6.543 -0.365 2.837 1.00 15.00 C ATOM 506 CD PRO A 202 5.739 0.778 3.399 1.00 15.00 C ATOM 0 HA PRO A 202 7.615 -0.000 5.944 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.228 -1.409 3.641 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.728 -1.699 4.499 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.216 -0.019 2.053 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.892 -1.116 2.389 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.637 1.589 2.678 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.731 0.464 3.671 1.00 15.00 H new ATOM 514 N ARG A 203 9.029 1.947 3.869 1.00 15.00 N ATOM 515 CA ARG A 203 10.301 2.617 3.601 1.00 15.00 C ATOM 516 C ARG A 203 10.905 3.146 4.898 1.00 15.00 C ATOM 517 O ARG A 203 12.099 3.428 4.975 1.00 15.00 O ATOM 518 CB ARG A 203 10.122 3.785 2.630 1.00 15.00 C ATOM 519 CG ARG A 203 9.637 3.395 1.243 1.00 15.00 C ATOM 520 CD ARG A 203 9.454 4.629 0.375 1.00 15.00 C ATOM 521 NE ARG A 203 8.490 5.546 0.976 1.00 15.00 N ATOM 522 CZ ARG A 203 8.409 6.843 0.699 1.00 15.00 C ATOM 523 NH1 ARG A 203 9.161 7.377 -0.256 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 7.569 7.608 1.384 1.00 15.00 N ATOM 0 H ARG A 203 8.215 2.396 3.450 1.00 15.00 H new ATOM 0 HA ARG A 203 10.968 1.881 3.151 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.413 4.492 3.061 1.00 15.00 H new ATOM 0 HB3 ARG A 203 11.074 4.307 2.533 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.354 2.719 0.777 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.694 2.855 1.320 1.00 15.00 H new ATOM 0 HD2 ARG A 203 10.411 5.134 0.246 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.113 4.334 -0.617 1.00 15.00 H new ATOM 0 HE ARG A 203 7.833 5.164 1.656 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.807 6.791 -0.784 1.00 15.00 H new ATOM 0 HH12 ARG A 203 9.092 8.374 -0.462 1.00 15.00 H new ATOM 0 HH21 ARG A 203 6.990 7.200 2.118 1.00 15.00 H new ATOM 0 HH22 ARG A 203 7.502 8.604 1.177 1.00 15.00 H new ATOM 538 N LYS A 204 10.057 3.317 5.905 1.00 15.00 N ATOM 539 CA LYS A 204 10.491 3.846 7.187 1.00 15.00 C ATOM 540 C LYS A 204 10.686 2.724 8.206 1.00 15.00 C ATOM 541 O LYS A 204 11.285 2.931 9.263 1.00 15.00 O ATOM 542 CB LYS A 204 9.490 4.881 7.708 1.00 15.00 C ATOM 543 CG LYS A 204 9.260 6.036 6.744 1.00 15.00 C ATOM 544 CD LYS A 204 8.402 7.129 7.365 1.00 15.00 C ATOM 545 CE LYS A 204 8.180 8.287 6.399 1.00 15.00 C ATOM 546 NZ LYS A 204 7.236 7.937 5.302 1.00 15.00 N1+ ATOM 0 H LYS A 204 9.063 3.096 5.856 1.00 15.00 H new ATOM 0 HA LYS A 204 11.453 4.338 7.041 1.00 15.00 H new ATOM 0 HB2 LYS A 204 8.538 4.388 7.906 1.00 15.00 H new ATOM 0 HB3 LYS A 204 9.848 5.276 8.658 1.00 15.00 H new ATOM 0 HG2 LYS A 204 10.220 6.455 6.443 1.00 15.00 H new ATOM 0 HG3 LYS A 204 8.777 5.664 5.840 1.00 15.00 H new ATOM 0 HD2 LYS A 204 7.439 6.712 7.661 1.00 15.00 H new ATOM 0 HD3 LYS A 204 8.882 7.498 8.271 1.00 15.00 H new ATOM 0 HE2 LYS A 204 7.793 9.146 6.948 1.00 15.00 H new ATOM 0 HE3 LYS A 204 9.136 8.587 5.970 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 7.259 8.680 4.574 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 7.516 7.029 4.879 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 6.272 7.858 5.685 1.00 15.00 H new ATOM 560 N ALA A 205 10.159 1.545 7.897 1.00 15.00 N ATOM 561 CA ALA A 205 10.221 0.417 8.814 1.00 15.00 C ATOM 562 C ALA A 205 11.025 -0.738 8.215 1.00 15.00 C ATOM 563 O ALA A 205 10.411 -1.672 7.651 1.00 15.00 O ATOM 564 CB ALA A 205 8.815 -0.041 9.181 1.00 15.00 C ATOM 565 OXT ALA A 205 12.269 -0.705 8.306 1.00 15.00 O ATOM 0 H ALA A 205 9.684 1.347 7.017 1.00 15.00 H new ATOM 0 HA ALA A 205 10.731 0.743 9.720 1.00 15.00 H new ATOM 0 HB1 ALA A 205 8.875 -0.885 9.868 1.00 15.00 H new ATOM 0 HB2 ALA A 205 8.279 0.778 9.660 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.284 -0.344 8.279 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -4.027 -5.315 -10.606 1.00 15.00 N ATOM 573 CA SER B 201 -4.776 -4.376 -11.472 1.00 15.00 C ATOM 574 C SER B 201 -6.267 -4.371 -11.117 1.00 15.00 C ATOM 575 O SER B 201 -7.088 -3.802 -11.834 1.00 15.00 O ATOM 576 CB SER B 201 -4.579 -4.779 -12.932 1.00 15.00 C ATOM 577 OG SER B 201 -3.198 -4.898 -13.232 1.00 15.00 O ATOM 0 HA SER B 201 -4.395 -3.367 -11.315 1.00 15.00 H new ATOM 0 HB2 SER B 201 -5.082 -5.726 -13.125 1.00 15.00 H new ATOM 0 HB3 SER B 201 -5.037 -4.036 -13.585 1.00 15.00 H new ATOM 0 HG SER B 201 -2.715 -5.201 -12.435 1.00 15.00 H new HETATM 585 N TPO B 202 -6.600 -4.974 -9.983 1.00 15.00 N HETATM 586 CA TPO B 202 -7.983 -5.118 -9.555 1.00 15.00 C HETATM 587 CB TPO B 202 -8.140 -6.377 -8.671 1.00 15.00 C HETATM 588 CG2 TPO B 202 -9.604 -6.765 -8.531 1.00 15.00 C HETATM 589 OG1 TPO B 202 -7.408 -7.476 -9.244 1.00 15.00 O HETATM 590 P TPO B 202 -5.801 -7.680 -9.108 1.00 15.00 P HETATM 591 O1P TPO B 202 -5.229 -6.548 -8.366 1.00 15.00 O HETATM 592 O2P TPO B 202 -5.540 -8.943 -8.419 1.00 15.00 O HETATM 593 O3P TPO B 202 -5.235 -7.714 -10.460 1.00 15.00 O HETATM 594 C TPO B 202 -8.442 -3.893 -8.764 1.00 15.00 C HETATM 595 O TPO B 202 -9.638 -3.697 -8.545 1.00 15.00 O HETATM 0 HG23 TPO B 202 -10.156 -5.945 -8.072 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -10.020 -6.976 -9.516 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -9.687 -7.653 -7.905 1.00 15.00 H new HETATM 0 HB TPO B 202 -7.743 -6.147 -7.682 1.00 15.00 H new HETATM 0 HA TPO B 202 -8.600 -5.215 -10.448 1.00 15.00 H new HETATM 0 H TPO B 202 -5.902 -5.658 -9.691 1.00 15.00 H new ATOM 602 N TYR B 203 -7.475 -3.065 -8.369 1.00 15.00 N ATOM 603 CA TYR B 203 -7.711 -1.924 -7.483 1.00 15.00 C ATOM 604 C TYR B 203 -8.116 -2.393 -6.087 1.00 15.00 C ATOM 605 O TYR B 203 -9.210 -2.922 -5.882 1.00 15.00 O ATOM 606 CB TYR B 203 -8.767 -0.960 -8.047 1.00 15.00 C ATOM 607 CG TYR B 203 -9.066 0.210 -7.129 1.00 15.00 C ATOM 608 CD1 TYR B 203 -8.240 1.325 -7.107 1.00 15.00 C ATOM 609 CD2 TYR B 203 -10.169 0.194 -6.282 1.00 15.00 C ATOM 610 CE1 TYR B 203 -8.504 2.392 -6.268 1.00 15.00 C ATOM 611 CE2 TYR B 203 -10.439 1.257 -5.441 1.00 15.00 C ATOM 612 CZ TYR B 203 -9.603 2.352 -5.437 1.00 15.00 C ATOM 613 OH TYR B 203 -9.872 3.419 -4.606 1.00 15.00 O ATOM 0 H TYR B 203 -6.501 -3.167 -8.656 1.00 15.00 H new ATOM 0 HA TYR B 203 -6.770 -1.378 -7.414 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -8.424 -0.579 -9.009 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -9.689 -1.511 -8.233 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -7.377 1.360 -7.756 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -10.826 -0.664 -6.281 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -7.852 3.253 -6.264 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -11.301 1.229 -4.790 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.121 3.087 -3.718 1.00 15.00 H new ATOM 623 N PRO B 204 -7.219 -2.230 -5.114 1.00 15.00 N ATOM 624 CA PRO B 204 -7.508 -2.556 -3.723 1.00 15.00 C ATOM 625 C PRO B 204 -8.384 -1.492 -3.075 1.00 15.00 C ATOM 626 O PRO B 204 -8.220 -0.301 -3.333 1.00 15.00 O ATOM 627 CB PRO B 204 -6.124 -2.579 -3.077 1.00 15.00 C ATOM 628 CG PRO B 204 -5.306 -1.640 -3.894 1.00 15.00 C ATOM 629 CD PRO B 204 -5.847 -1.720 -5.294 1.00 15.00 C ATOM 0 HA PRO B 204 -8.054 -3.493 -3.614 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.169 -2.261 -2.035 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.700 -3.583 -3.086 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.378 -0.624 -3.507 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.252 -1.918 -3.868 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.844 -0.744 -5.780 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -5.251 -2.388 -5.916 1.00 15.00 H new ATOM 637 N HIS B 205 -9.304 -1.917 -2.227 1.00 15.00 N ATOM 638 CA HIS B 205 -10.156 -0.976 -1.522 1.00 15.00 C ATOM 639 C HIS B 205 -9.505 -0.575 -0.210 1.00 15.00 C ATOM 640 O HIS B 205 -9.005 -1.419 0.535 1.00 15.00 O ATOM 641 CB HIS B 205 -11.545 -1.567 -1.266 1.00 15.00 C ATOM 642 CG HIS B 205 -12.424 -0.688 -0.425 1.00 15.00 C ATOM 643 ND1 HIS B 205 -12.664 0.641 -0.707 1.00 15.00 N ATOM 644 CD2 HIS B 205 -13.098 -0.951 0.717 1.00 15.00 C ATOM 645 CE1 HIS B 205 -13.446 1.152 0.223 1.00 15.00 C ATOM 646 NE2 HIS B 205 -13.725 0.209 1.103 1.00 15.00 N ATOM 0 H HIS B 205 -9.479 -2.898 -2.011 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.280 -0.092 -2.148 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -12.035 -1.749 -2.222 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.435 -2.534 -0.775 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -12.294 1.149 -1.510 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.137 -1.900 1.232 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.799 2.172 0.259 1.00 15.00 H new HETATM 655 N SEP B 206 -9.522 0.720 0.049 1.00 15.00 N HETATM 656 CA SEP B 206 -8.962 1.294 1.257 1.00 15.00 C HETATM 657 CB SEP B 206 -9.195 2.809 1.234 1.00 15.00 C HETATM 658 OG SEP B 206 -10.476 3.123 0.698 1.00 15.00 O HETATM 659 C SEP B 206 -9.556 0.641 2.518 1.00 15.00 C HETATM 660 O SEP B 206 -10.759 0.730 2.777 1.00 15.00 O HETATM 661 P SEP B 206 -10.744 3.534 -0.859 1.00 15.00 P HETATM 662 O1P SEP B 206 -12.082 4.130 -0.963 1.00 15.00 O HETATM 663 O2P SEP B 206 -9.722 4.490 -1.287 1.00 15.00 O HETATM 664 O3P SEP B 206 -10.690 2.319 -1.683 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.113 3.208 2.245 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.420 3.290 0.637 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.890 1.099 1.291 1.00 15.00 H new HETATM 0 H SEP B 206 -9.976 1.321 -0.638 1.00 15.00 H new ATOM 669 N PRO B 207 -8.698 -0.047 3.298 1.00 15.00 N ATOM 670 CA PRO B 207 -9.101 -0.844 4.472 1.00 15.00 C ATOM 671 C PRO B 207 -9.839 -0.062 5.564 1.00 15.00 C ATOM 672 O PRO B 207 -10.435 -0.662 6.461 1.00 15.00 O ATOM 673 CB PRO B 207 -7.781 -1.399 5.028 1.00 15.00 C ATOM 674 CG PRO B 207 -6.693 -0.654 4.336 1.00 15.00 C ATOM 675 CD PRO B 207 -7.256 -0.135 3.049 1.00 15.00 C ATOM 0 HA PRO B 207 -9.819 -1.604 4.165 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.724 -1.258 6.107 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.699 -2.470 4.841 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.334 0.167 4.957 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.841 -1.307 4.147 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.836 0.838 2.794 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.035 -0.805 2.218 1.00 15.00 H new ATOM 683 N THR B 208 -9.781 1.258 5.519 1.00 15.00 N ATOM 684 CA THR B 208 -10.456 2.066 6.521 1.00 15.00 C ATOM 685 C THR B 208 -11.861 2.446 6.071 1.00 15.00 C ATOM 686 O THR B 208 -12.085 3.525 5.521 1.00 15.00 O ATOM 687 CB THR B 208 -9.657 3.335 6.856 1.00 15.00 C ATOM 688 OG1 THR B 208 -9.181 3.944 5.649 1.00 15.00 O ATOM 689 CG2 THR B 208 -8.487 3.011 7.772 1.00 15.00 C ATOM 0 H THR B 208 -9.279 1.789 4.807 1.00 15.00 H new ATOM 0 HA THR B 208 -10.529 1.456 7.421 1.00 15.00 H new ATOM 0 HB THR B 208 -10.316 4.031 7.375 1.00 15.00 H new ATOM 0 HG1 THR B 208 -8.231 3.734 5.529 1.00 15.00 H new ATOM 0 HG21 THR B 208 -7.936 3.925 7.995 1.00 15.00 H new ATOM 0 HG22 THR B 208 -8.860 2.576 8.699 1.00 15.00 H new ATOM 0 HG23 THR B 208 -7.825 2.299 7.279 1.00 15.00 H new ATOM 697 N SER B 209 -12.800 1.538 6.271 1.00 15.00 N ATOM 698 CA SER B 209 -14.190 1.794 5.943 1.00 15.00 C ATOM 699 C SER B 209 -15.062 1.549 7.169 1.00 15.00 C ATOM 700 O SER B 209 -15.349 2.520 7.899 1.00 15.00 O ATOM 701 CB SER B 209 -14.633 0.905 4.782 1.00 15.00 C ATOM 702 OG SER B 209 -13.787 1.082 3.658 1.00 15.00 O ATOM 703 OXT SER B 209 -15.419 0.380 7.425 1.00 15.00 O ATOM 0 H SER B 209 -12.623 0.612 6.661 1.00 15.00 H new ATOM 0 HA SER B 209 -14.299 2.834 5.637 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.618 -0.140 5.092 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.661 1.142 4.509 1.00 15.00 H new ATOM 0 HG SER B 209 -14.032 0.439 2.960 1.00 15.00 H new TER 709 SER B 209