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: A 191 ASN : amide:sc= -0.0205 K(o=-3,f=-2.2) USER MOD Set 1.2: A 196 THR OG1 : rot 180:sc= -3.13! USER MOD Set 1.3: A 198 THR OG1 : rot 174:sc= 0.15 USER MOD Single : A 179 MET CE :methyl -161:sc= -0.0887 (180deg=-0.434) USER MOD Single : A 181 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0136) USER MOD Single : A 182 THR OG1 : rot -56:sc= -2.07! USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= -0.341 X(o=-0.34,f=0) USER MOD Single : A 188 TYR OH : rot -23:sc= -0.549 USER MOD Single : A 192 HIS : no HD1:sc= -0.581! C(o=-0.58!,f=-5.2!) USER MOD Single : A 195 GLN : amide:sc= -2.67! K(o=-2.7!,f=-0.84) USER MOD Single : A 197 THR OG1 : rot 43:sc= 0.0306 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 204 LYS NZ :NH3+ -160:sc= -0.0761 (180deg=-0.463) USER MOD Single : B 201 SER OG : rot 92:sc= 1.25 USER MOD Single : B 203 TYR OH : rot -160:sc= 1.3 USER MOD Single : B 205 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.24) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0.161 USER MOD Single : B 209 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 14.547 0.420 -6.259 1.00 15.00 N ATOM 2 CA ASP A 170 13.689 -0.609 -5.631 1.00 15.00 C ATOM 3 C ASP A 170 13.766 -0.535 -4.105 1.00 15.00 C ATOM 4 O ASP A 170 13.000 -1.196 -3.410 1.00 15.00 O ATOM 5 CB ASP A 170 14.088 -2.007 -6.112 1.00 15.00 C ATOM 6 CG ASP A 170 15.497 -2.386 -5.703 1.00 15.00 C ATOM 7 OD1 ASP A 170 16.390 -1.519 -5.761 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 15.716 -3.557 -5.329 1.00 15.00 O ATOM 0 HA ASP A 170 12.659 -0.413 -5.930 1.00 15.00 H new ATOM 0 HB2 ASP A 170 13.388 -2.739 -5.709 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.005 -2.051 -7.198 1.00 15.00 H new ATOM 13 N VAL A 171 14.710 0.244 -3.579 1.00 15.00 N ATOM 14 CA VAL A 171 14.773 0.472 -2.135 1.00 15.00 C ATOM 15 C VAL A 171 13.758 1.540 -1.698 1.00 15.00 C ATOM 16 O VAL A 171 12.982 1.307 -0.770 1.00 15.00 O ATOM 17 CB VAL A 171 16.190 0.880 -1.672 1.00 15.00 C ATOM 18 CG1 VAL A 171 16.223 1.113 -0.166 1.00 15.00 C ATOM 19 CG2 VAL A 171 17.200 -0.182 -2.066 1.00 15.00 C ATOM 0 H VAL A 171 15.431 0.721 -4.120 1.00 15.00 H new ATOM 0 HA VAL A 171 14.521 -0.476 -1.659 1.00 15.00 H new ATOM 0 HB VAL A 171 16.455 1.815 -2.166 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.231 1.399 0.136 1.00 15.00 H new ATOM 0 HG12 VAL A 171 15.526 1.910 0.094 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.936 0.197 0.350 1.00 15.00 H new ATOM 0 HG21 VAL A 171 18.193 0.119 -1.733 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.933 -1.130 -1.598 1.00 15.00 H new ATOM 0 HG23 VAL A 171 17.200 -0.299 -3.150 1.00 15.00 H new ATOM 29 N PRO A 172 13.725 2.723 -2.364 1.00 15.00 N ATOM 30 CA PRO A 172 12.718 3.752 -2.075 1.00 15.00 C ATOM 31 C PRO A 172 11.314 3.322 -2.487 1.00 15.00 C ATOM 32 O PRO A 172 10.332 4.000 -2.195 1.00 15.00 O ATOM 33 CB PRO A 172 13.173 4.966 -2.890 1.00 15.00 C ATOM 34 CG PRO A 172 14.041 4.411 -3.963 1.00 15.00 C ATOM 35 CD PRO A 172 14.683 3.178 -3.393 1.00 15.00 C ATOM 0 HA PRO A 172 12.651 3.955 -1.006 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.321 5.501 -3.310 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.720 5.675 -2.269 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.456 4.169 -4.850 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.795 5.137 -4.267 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.838 2.418 -4.159 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.659 3.399 -2.961 1.00 15.00 H new ATOM 43 N LEU A 173 11.231 2.215 -3.209 1.00 15.00 N ATOM 44 CA LEU A 173 9.950 1.635 -3.570 1.00 15.00 C ATOM 45 C LEU A 173 10.080 0.118 -3.621 1.00 15.00 C ATOM 46 O LEU A 173 10.510 -0.442 -4.633 1.00 15.00 O ATOM 47 CB LEU A 173 9.455 2.188 -4.914 1.00 15.00 C ATOM 48 CG LEU A 173 7.931 2.238 -5.092 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.331 0.841 -5.168 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.298 3.028 -3.956 1.00 15.00 C ATOM 0 H LEU A 173 12.040 1.700 -3.557 1.00 15.00 H new ATOM 0 HA LEU A 173 9.212 1.905 -2.815 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.850 3.196 -5.039 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.876 1.579 -5.714 1.00 15.00 H new ATOM 0 HG LEU A 173 7.719 2.739 -6.036 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.251 0.915 -5.294 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.759 0.307 -6.016 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.553 0.299 -4.248 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.217 3.058 -4.092 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.531 2.549 -3.005 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.692 4.044 -3.956 1.00 15.00 H new ATOM 62 N PRO A 174 9.765 -0.554 -2.502 1.00 15.00 N ATOM 63 CA PRO A 174 9.859 -2.014 -2.393 1.00 15.00 C ATOM 64 C PRO A 174 9.006 -2.714 -3.457 1.00 15.00 C ATOM 65 O PRO A 174 7.883 -2.294 -3.742 1.00 15.00 O ATOM 66 CB PRO A 174 9.358 -2.297 -0.966 1.00 15.00 C ATOM 67 CG PRO A 174 9.540 -1.013 -0.236 1.00 15.00 C ATOM 68 CD PRO A 174 9.295 0.062 -1.251 1.00 15.00 C ATOM 0 HA PRO A 174 10.867 -2.392 -2.562 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.313 -2.606 -0.968 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.927 -3.101 -0.499 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.842 -0.933 0.597 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.544 -0.938 0.181 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.241 0.333 -1.306 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.847 0.972 -1.017 1.00 15.00 H new ATOM 76 N ALA A 175 9.526 -3.805 -4.012 1.00 15.00 N ATOM 77 CA ALA A 175 8.974 -4.371 -5.241 1.00 15.00 C ATOM 78 C ALA A 175 7.872 -5.394 -4.985 1.00 15.00 C ATOM 79 O ALA A 175 7.089 -5.705 -5.881 1.00 15.00 O ATOM 80 CB ALA A 175 10.088 -4.995 -6.061 1.00 15.00 C ATOM 0 H ALA A 175 10.325 -4.313 -3.633 1.00 15.00 H new ATOM 0 HA ALA A 175 8.515 -3.552 -5.794 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.673 -5.416 -6.977 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.825 -4.233 -6.313 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.567 -5.785 -5.483 1.00 15.00 H new ATOM 86 N GLY A 176 7.800 -5.911 -3.770 1.00 15.00 N ATOM 87 CA GLY A 176 6.721 -6.821 -3.423 1.00 15.00 C ATOM 88 C GLY A 176 5.504 -6.066 -2.931 1.00 15.00 C ATOM 89 O GLY A 176 4.585 -6.650 -2.357 1.00 15.00 O ATOM 0 H GLY A 176 8.463 -5.721 -3.019 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.453 -7.420 -4.293 1.00 15.00 H new ATOM 0 HA3 GLY A 176 7.059 -7.513 -2.652 1.00 15.00 H new ATOM 93 N TRP A 177 5.502 -4.757 -3.169 1.00 15.00 N ATOM 94 CA TRP A 177 4.479 -3.879 -2.633 1.00 15.00 C ATOM 95 C TRP A 177 3.702 -3.186 -3.747 1.00 15.00 C ATOM 96 O TRP A 177 4.274 -2.724 -4.738 1.00 15.00 O ATOM 97 CB TRP A 177 5.115 -2.837 -1.711 1.00 15.00 C ATOM 98 CG TRP A 177 5.831 -3.434 -0.532 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.977 -4.176 -0.558 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.456 -3.333 0.843 1.00 15.00 C ATOM 101 NE1 TRP A 177 7.343 -4.534 0.713 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.426 -4.031 1.592 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.400 -2.720 1.517 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.368 -4.129 2.973 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.344 -2.821 2.891 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.325 -3.519 3.604 1.00 15.00 C ATOM 0 H TRP A 177 6.206 -4.283 -3.735 1.00 15.00 H new ATOM 0 HA TRP A 177 3.778 -4.488 -2.062 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.819 -2.236 -2.287 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.339 -2.161 -1.350 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.518 -4.443 -1.454 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.164 -5.085 0.962 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.641 -2.177 0.973 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.121 -4.668 3.529 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.530 -2.354 3.425 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.254 -3.576 4.680 1.00 15.00 H new ATOM 117 N GLU A 178 2.397 -3.099 -3.556 1.00 15.00 N ATOM 118 CA GLU A 178 1.509 -2.447 -4.500 1.00 15.00 C ATOM 119 C GLU A 178 1.258 -1.005 -4.074 1.00 15.00 C ATOM 120 O GLU A 178 0.961 -0.744 -2.906 1.00 15.00 O ATOM 121 CB GLU A 178 0.173 -3.201 -4.569 1.00 15.00 C ATOM 122 CG GLU A 178 -0.797 -2.627 -5.586 1.00 15.00 C ATOM 123 CD GLU A 178 -0.267 -2.726 -7.003 1.00 15.00 C ATOM 124 OE1 GLU A 178 0.685 -1.992 -7.339 1.00 15.00 O1- ATOM 125 OE2 GLU A 178 -0.785 -3.557 -7.777 1.00 15.00 O ATOM 0 H GLU A 178 1.922 -3.481 -2.738 1.00 15.00 H new ATOM 0 HA GLU A 178 1.979 -2.453 -5.484 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.367 -4.245 -4.814 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.295 -3.186 -3.584 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.747 -3.156 -5.518 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.996 -1.582 -5.347 1.00 15.00 H new ATOM 132 N MET A 179 1.343 -0.078 -5.021 1.00 15.00 N ATOM 133 CA MET A 179 1.052 1.319 -4.731 1.00 15.00 C ATOM 134 C MET A 179 -0.416 1.585 -4.956 1.00 15.00 C ATOM 135 O MET A 179 -0.873 1.657 -6.098 1.00 15.00 O ATOM 136 CB MET A 179 1.839 2.284 -5.617 1.00 15.00 C ATOM 137 CG MET A 179 3.339 2.200 -5.482 1.00 15.00 C ATOM 138 SD MET A 179 3.936 2.827 -3.906 1.00 15.00 S ATOM 139 CE MET A 179 3.649 4.586 -4.114 1.00 15.00 C ATOM 0 H MET A 179 1.609 -0.267 -5.988 1.00 15.00 H new ATOM 0 HA MET A 179 1.341 1.489 -3.694 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.573 2.097 -6.657 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.526 3.302 -5.386 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.651 1.162 -5.596 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.804 2.764 -6.291 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.255 5.141 -3.398 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.922 4.882 -5.127 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.595 4.805 -3.944 1.00 15.00 H new ATOM 149 N ALA A 180 -1.159 1.700 -3.884 1.00 15.00 N ATOM 150 CA ALA A 180 -2.551 2.049 -3.993 1.00 15.00 C ATOM 151 C ALA A 180 -2.740 3.517 -3.678 1.00 15.00 C ATOM 152 O ALA A 180 -2.909 3.906 -2.521 1.00 15.00 O ATOM 153 CB ALA A 180 -3.390 1.182 -3.085 1.00 15.00 C ATOM 0 H ALA A 180 -0.825 1.558 -2.931 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.882 1.872 -5.016 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.439 1.462 -3.182 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.266 0.136 -3.364 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.071 1.322 -2.052 1.00 15.00 H new ATOM 159 N LYS A 181 -2.653 4.332 -4.712 1.00 15.00 N ATOM 160 CA LYS A 181 -2.843 5.758 -4.572 1.00 15.00 C ATOM 161 C LYS A 181 -4.197 6.143 -5.140 1.00 15.00 C ATOM 162 O LYS A 181 -4.376 6.179 -6.356 1.00 15.00 O ATOM 163 CB LYS A 181 -1.743 6.532 -5.304 1.00 15.00 C ATOM 164 CG LYS A 181 -0.322 6.049 -5.014 1.00 15.00 C ATOM 165 CD LYS A 181 0.710 6.987 -5.616 1.00 15.00 C ATOM 166 CE LYS A 181 0.455 7.244 -7.098 1.00 15.00 C ATOM 167 NZ LYS A 181 0.482 5.994 -7.903 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.450 4.025 -5.663 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.796 6.012 -3.513 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.923 6.465 -6.377 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.817 7.585 -5.033 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.171 5.981 -3.937 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.186 5.046 -5.419 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.697 7.934 -5.077 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.705 6.561 -5.488 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.513 7.730 -7.218 1.00 15.00 H new ATOM 0 HE3 LYS A 181 1.207 7.935 -7.479 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.388 6.229 -8.912 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.383 5.499 -7.745 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.306 5.379 -7.616 1.00 15.00 H new ATOM 181 N THR A 182 -5.157 6.387 -4.268 1.00 15.00 N ATOM 182 CA THR A 182 -6.496 6.740 -4.713 1.00 15.00 C ATOM 183 C THR A 182 -6.691 8.252 -4.693 1.00 15.00 C ATOM 184 O THR A 182 -6.176 8.945 -3.806 1.00 15.00 O ATOM 185 CB THR A 182 -7.582 6.069 -3.847 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.430 6.464 -2.481 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.507 4.552 -3.951 1.00 15.00 C ATOM 0 H THR A 182 -5.039 6.348 -3.256 1.00 15.00 H new ATOM 0 HA THR A 182 -6.599 6.375 -5.735 1.00 15.00 H new ATOM 0 HB THR A 182 -8.556 6.392 -4.216 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.524 6.248 -2.177 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.284 4.106 -3.330 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.653 4.251 -4.988 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.530 4.212 -3.609 1.00 15.00 H new ATOM 195 N SER A 183 -7.449 8.754 -5.663 1.00 15.00 N ATOM 196 CA SER A 183 -7.678 10.188 -5.807 1.00 15.00 C ATOM 197 C SER A 183 -8.477 10.751 -4.631 1.00 15.00 C ATOM 198 O SER A 183 -8.544 11.963 -4.439 1.00 15.00 O ATOM 199 CB SER A 183 -8.394 10.479 -7.125 1.00 15.00 C ATOM 200 OG SER A 183 -7.602 10.077 -8.235 1.00 15.00 O ATOM 0 H SER A 183 -7.919 8.184 -6.366 1.00 15.00 H new ATOM 0 HA SER A 183 -6.706 10.682 -5.813 1.00 15.00 H new ATOM 0 HB2 SER A 183 -9.350 9.955 -7.147 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.613 11.544 -7.197 1.00 15.00 H new ATOM 0 HG SER A 183 -8.082 10.272 -9.067 1.00 15.00 H new ATOM 206 N SER A 184 -9.091 9.865 -3.854 1.00 15.00 N ATOM 207 CA SER A 184 -9.837 10.269 -2.672 1.00 15.00 C ATOM 208 C SER A 184 -8.898 10.811 -1.593 1.00 15.00 C ATOM 209 O SER A 184 -9.340 11.441 -0.631 1.00 15.00 O ATOM 210 CB SER A 184 -10.636 9.087 -2.128 1.00 15.00 C ATOM 211 OG SER A 184 -11.452 8.519 -3.138 1.00 15.00 O ATOM 0 H SER A 184 -9.085 8.859 -4.024 1.00 15.00 H new ATOM 0 HA SER A 184 -10.525 11.065 -2.956 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.954 8.331 -1.738 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.258 9.416 -1.295 1.00 15.00 H new ATOM 0 HG SER A 184 -11.953 7.763 -2.767 1.00 15.00 H new ATOM 217 N GLY A 185 -7.606 10.550 -1.754 1.00 15.00 N ATOM 218 CA GLY A 185 -6.632 10.991 -0.777 1.00 15.00 C ATOM 219 C GLY A 185 -6.223 9.870 0.152 1.00 15.00 C ATOM 220 O GLY A 185 -5.974 10.091 1.336 1.00 15.00 O ATOM 0 H GLY A 185 -7.216 10.039 -2.546 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.751 11.378 -1.290 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.048 11.813 -0.194 1.00 15.00 H new ATOM 224 N GLN A 186 -6.166 8.662 -0.387 1.00 15.00 N ATOM 225 CA GLN A 186 -5.807 7.492 0.399 1.00 15.00 C ATOM 226 C GLN A 186 -4.629 6.764 -0.233 1.00 15.00 C ATOM 227 O GLN A 186 -4.698 6.335 -1.387 1.00 15.00 O ATOM 228 CB GLN A 186 -7.013 6.555 0.535 1.00 15.00 C ATOM 229 CG GLN A 186 -8.086 7.092 1.469 1.00 15.00 C ATOM 230 CD GLN A 186 -9.456 6.452 1.278 1.00 15.00 C ATOM 231 OE1 GLN A 186 -10.478 7.084 1.549 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.504 5.217 0.801 1.00 15.00 N ATOM 0 H GLN A 186 -6.364 8.466 -1.368 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.509 7.819 1.395 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.448 6.388 -0.450 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.673 5.586 0.901 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.766 6.938 2.499 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.176 8.168 1.321 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.640 4.719 0.586 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.405 4.764 0.649 1.00 15.00 H new ATOM 241 N ARG A 187 -3.547 6.647 0.521 1.00 15.00 N ATOM 242 CA ARG A 187 -2.365 5.931 0.063 1.00 15.00 C ATOM 243 C ARG A 187 -2.081 4.736 0.980 1.00 15.00 C ATOM 244 O ARG A 187 -1.749 4.913 2.151 1.00 15.00 O ATOM 245 CB ARG A 187 -1.138 6.853 0.014 1.00 15.00 C ATOM 246 CG ARG A 187 -0.874 7.605 1.309 1.00 15.00 C ATOM 247 CD ARG A 187 0.532 8.184 1.347 1.00 15.00 C ATOM 248 NE ARG A 187 1.552 7.145 1.521 1.00 15.00 N ATOM 249 CZ ARG A 187 2.786 7.385 1.975 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.151 8.625 2.271 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 3.652 6.386 2.132 1.00 15.00 N ATOM 0 H ARG A 187 -3.462 7.041 1.458 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.563 5.573 -0.947 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.259 6.258 -0.233 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.271 7.575 -0.792 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.602 8.409 1.418 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.014 6.932 2.155 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.724 8.729 0.423 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.605 8.904 2.162 1.00 15.00 H new ATOM 0 HE ARG A 187 1.306 6.184 1.282 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.491 9.393 2.152 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.092 8.811 2.618 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.375 5.431 1.905 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.592 6.576 2.479 1.00 15.00 H new ATOM 265 N TYR A 188 -2.224 3.524 0.462 1.00 15.00 N ATOM 266 CA TYR A 188 -1.954 2.330 1.244 1.00 15.00 C ATOM 267 C TYR A 188 -1.170 1.331 0.403 1.00 15.00 C ATOM 268 O TYR A 188 -1.519 1.064 -0.743 1.00 15.00 O ATOM 269 CB TYR A 188 -3.264 1.711 1.767 1.00 15.00 C ATOM 270 CG TYR A 188 -4.360 1.596 0.728 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.169 2.684 0.422 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.578 0.407 0.045 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.161 2.591 -0.532 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.565 0.310 -0.918 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.354 1.404 -1.201 1.00 15.00 C ATOM 276 OH TYR A 188 -7.318 1.319 -2.179 1.00 15.00 O ATOM 0 H TYR A 188 -2.525 3.344 -0.496 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.352 2.602 2.111 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.050 0.718 2.163 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.630 2.314 2.598 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.018 3.619 0.941 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.967 -0.455 0.269 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.783 3.446 -0.753 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.717 -0.619 -1.447 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.994 2.013 -2.033 1.00 15.00 H new ATOM 286 N PHE A 189 -0.111 0.788 0.972 1.00 15.00 N ATOM 287 CA PHE A 189 0.766 -0.106 0.238 1.00 15.00 C ATOM 288 C PHE A 189 0.429 -1.558 0.545 1.00 15.00 C ATOM 289 O PHE A 189 0.348 -1.965 1.704 1.00 15.00 O ATOM 290 CB PHE A 189 2.235 0.194 0.563 1.00 15.00 C ATOM 291 CG PHE A 189 2.645 1.598 0.205 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.995 2.276 -0.815 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.663 2.244 0.893 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.350 3.567 -1.146 1.00 15.00 C ATOM 295 CE2 PHE A 189 4.020 3.538 0.567 1.00 15.00 C ATOM 296 CZ PHE A 189 3.364 4.201 -0.455 1.00 15.00 C ATOM 0 H PHE A 189 0.164 0.950 1.941 1.00 15.00 H new ATOM 0 HA PHE A 189 0.613 0.060 -0.828 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.406 0.032 1.627 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.871 -0.511 0.028 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.200 1.786 -1.358 1.00 15.00 H new ATOM 0 HD2 PHE A 189 4.180 1.731 1.690 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.836 4.081 -1.944 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.812 4.033 1.110 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.644 5.212 -0.712 1.00 15.00 H new ATOM 306 N LEU A 190 0.228 -2.329 -0.506 1.00 15.00 N ATOM 307 CA LEU A 190 -0.100 -3.740 -0.376 1.00 15.00 C ATOM 308 C LEU A 190 1.163 -4.582 -0.354 1.00 15.00 C ATOM 309 O LEU A 190 2.123 -4.265 -1.038 1.00 15.00 O ATOM 310 CB LEU A 190 -0.930 -4.207 -1.573 1.00 15.00 C ATOM 311 CG LEU A 190 -2.351 -3.673 -1.695 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.063 -4.416 -2.813 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.108 -3.826 -0.383 1.00 15.00 C ATOM 0 H LEU A 190 0.286 -2.000 -1.470 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.658 -3.859 0.553 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.391 -3.938 -2.481 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.981 -5.295 -1.543 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.314 -2.609 -1.928 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.082 -4.041 -2.908 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.530 -4.260 -3.751 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.089 -5.481 -2.583 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.119 -3.437 -0.499 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.154 -4.880 -0.110 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.593 -3.271 0.401 1.00 15.00 H new ATOM 325 N ASN A 191 1.160 -5.666 0.397 1.00 15.00 N ATOM 326 CA ASN A 191 2.147 -6.705 0.171 1.00 15.00 C ATOM 327 C ASN A 191 1.551 -7.675 -0.823 1.00 15.00 C ATOM 328 O ASN A 191 0.707 -8.492 -0.453 1.00 15.00 O ATOM 329 CB ASN A 191 2.538 -7.438 1.453 1.00 15.00 C ATOM 330 CG ASN A 191 3.385 -6.597 2.385 1.00 15.00 C ATOM 331 OD1 ASN A 191 4.609 -6.598 2.293 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.742 -5.891 3.300 1.00 15.00 N ATOM 0 H ASN A 191 0.501 -5.849 1.153 1.00 15.00 H new ATOM 0 HA ASN A 191 3.063 -6.251 -0.206 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.634 -7.750 1.976 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.085 -8.344 1.193 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.265 -5.319 3.963 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.723 -5.918 3.342 1.00 15.00 H new ATOM 339 N HIS A 192 1.956 -7.543 -2.087 1.00 15.00 N ATOM 340 CA HIS A 192 1.306 -8.244 -3.197 1.00 15.00 C ATOM 341 C HIS A 192 1.387 -9.754 -3.035 1.00 15.00 C ATOM 342 O HIS A 192 0.514 -10.481 -3.496 1.00 15.00 O ATOM 343 CB HIS A 192 1.941 -7.856 -4.538 1.00 15.00 C ATOM 344 CG HIS A 192 0.985 -7.234 -5.515 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.246 -7.773 -5.830 1.00 15.00 N ATOM 346 CD2 HIS A 192 1.084 -6.094 -6.238 1.00 15.00 C ATOM 347 CE1 HIS A 192 -0.857 -6.991 -6.702 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.072 -5.966 -6.965 1.00 15.00 N ATOM 0 H HIS A 192 2.738 -6.952 -2.370 1.00 15.00 H new ATOM 0 HA HIS A 192 0.258 -7.943 -3.185 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.758 -7.159 -4.352 1.00 15.00 H new ATOM 0 HB3 HIS A 192 2.378 -8.746 -4.991 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.920 -5.410 -6.242 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -1.835 -7.163 -7.127 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.289 -5.202 -7.605 1.00 15.00 H new ATOM 357 N ILE A 193 2.449 -10.216 -2.397 1.00 15.00 N ATOM 358 CA ILE A 193 2.696 -11.644 -2.267 1.00 15.00 C ATOM 359 C ILE A 193 2.063 -12.224 -1.003 1.00 15.00 C ATOM 360 O ILE A 193 1.725 -13.406 -0.962 1.00 15.00 O ATOM 361 CB ILE A 193 4.213 -11.955 -2.307 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.023 -10.867 -1.581 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.682 -12.090 -3.746 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.230 -11.127 -0.103 1.00 15.00 C ATOM 0 H ILE A 193 3.155 -9.623 -1.960 1.00 15.00 H new ATOM 0 HA ILE A 193 2.221 -12.126 -3.122 1.00 15.00 H new ATOM 0 HB ILE A 193 4.379 -12.899 -1.789 1.00 15.00 H new ATOM 0 HG12 ILE A 193 5.997 -10.774 -2.062 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.515 -9.910 -1.702 1.00 15.00 H new ATOM 0 HG21 ILE A 193 5.750 -12.309 -3.762 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.139 -12.901 -4.231 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.495 -11.158 -4.279 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.810 -10.313 0.332 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.262 -11.189 0.395 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.767 -12.066 0.029 1.00 15.00 H new ATOM 376 N ASP A 194 1.891 -11.400 0.021 1.00 15.00 N ATOM 377 CA ASP A 194 1.314 -11.872 1.275 1.00 15.00 C ATOM 378 C ASP A 194 -0.166 -11.497 1.371 1.00 15.00 C ATOM 379 O ASP A 194 -0.890 -12.014 2.226 1.00 15.00 O ATOM 380 CB ASP A 194 2.093 -11.330 2.473 1.00 15.00 C ATOM 381 CG ASP A 194 1.952 -12.216 3.696 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.386 -13.387 3.640 1.00 15.00 O ATOM 383 OD2 ASP A 194 1.431 -11.749 4.725 1.00 15.00 O1- ATOM 0 H ASP A 194 2.139 -10.411 0.011 1.00 15.00 H new ATOM 0 HA ASP A 194 1.387 -12.959 1.290 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.147 -11.242 2.209 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.739 -10.327 2.710 1.00 15.00 H new ATOM 388 N GLN A 195 -0.585 -10.567 0.501 1.00 15.00 N ATOM 389 CA GLN A 195 -1.968 -10.071 0.448 1.00 15.00 C ATOM 390 C GLN A 195 -2.251 -9.184 1.665 1.00 15.00 C ATOM 391 O GLN A 195 -3.397 -8.927 2.015 1.00 15.00 O ATOM 392 CB GLN A 195 -2.951 -11.257 0.362 1.00 15.00 C ATOM 393 CG GLN A 195 -4.328 -10.926 -0.215 1.00 15.00 C ATOM 394 CD GLN A 195 -5.383 -10.628 0.841 1.00 15.00 C ATOM 395 OE1 GLN A 195 -6.330 -9.882 0.594 1.00 15.00 O ATOM 396 NE2 GLN A 195 -5.238 -11.213 2.022 1.00 15.00 N ATOM 0 H GLN A 195 0.029 -10.135 -0.189 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.105 -9.463 -0.446 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.498 -12.039 -0.248 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.084 -11.670 1.362 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.237 -10.065 -0.877 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.666 -11.763 -0.826 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.441 -11.826 2.193 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -5.924 -11.050 2.759 1.00 15.00 H new ATOM 405 N THR A 196 -1.195 -8.651 2.264 1.00 15.00 N ATOM 406 CA THR A 196 -1.353 -7.893 3.500 1.00 15.00 C ATOM 407 C THR A 196 -1.506 -6.398 3.244 1.00 15.00 C ATOM 408 O THR A 196 -0.900 -5.838 2.324 1.00 15.00 O ATOM 409 CB THR A 196 -0.199 -8.145 4.484 1.00 15.00 C ATOM 410 OG1 THR A 196 1.019 -8.353 3.769 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.491 -9.347 5.363 1.00 15.00 C ATOM 0 H THR A 196 -0.236 -8.726 1.923 1.00 15.00 H new ATOM 0 HA THR A 196 -2.275 -8.254 3.956 1.00 15.00 H new ATOM 0 HB THR A 196 -0.097 -7.267 5.121 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.748 -8.511 4.404 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.340 -9.505 6.051 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.404 -9.169 5.931 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.619 -10.232 4.739 1.00 15.00 H new ATOM 419 N THR A 197 -2.313 -5.766 4.083 1.00 15.00 N ATOM 420 CA THR A 197 -2.697 -4.376 3.914 1.00 15.00 C ATOM 421 C THR A 197 -1.893 -3.445 4.830 1.00 15.00 C ATOM 422 O THR A 197 -1.928 -3.579 6.054 1.00 15.00 O ATOM 423 CB THR A 197 -4.200 -4.236 4.202 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.550 -5.021 5.352 1.00 15.00 O ATOM 425 CG2 THR A 197 -5.030 -4.680 3.005 1.00 15.00 C ATOM 0 H THR A 197 -2.722 -6.208 4.906 1.00 15.00 H new ATOM 0 HA THR A 197 -2.481 -4.081 2.887 1.00 15.00 H new ATOM 0 HB THR A 197 -4.414 -3.185 4.397 1.00 15.00 H new ATOM 0 HG1 THR A 197 -3.865 -4.910 6.044 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.090 -4.571 3.236 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.781 -4.063 2.141 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.814 -5.724 2.780 1.00 15.00 H new ATOM 433 N THR A 198 -1.182 -2.493 4.237 1.00 15.00 N ATOM 434 CA THR A 198 -0.264 -1.646 4.989 1.00 15.00 C ATOM 435 C THR A 198 -0.584 -0.149 4.811 1.00 15.00 C ATOM 436 O THR A 198 -0.452 0.388 3.715 1.00 15.00 O ATOM 437 CB THR A 198 1.179 -1.920 4.519 1.00 15.00 C ATOM 438 OG1 THR A 198 1.414 -3.334 4.474 1.00 15.00 O ATOM 439 CG2 THR A 198 2.202 -1.270 5.429 1.00 15.00 C ATOM 0 H THR A 198 -1.223 -2.288 3.239 1.00 15.00 H new ATOM 0 HA THR A 198 -0.375 -1.886 6.046 1.00 15.00 H new ATOM 0 HB THR A 198 1.289 -1.488 3.524 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.297 -3.507 4.086 1.00 15.00 H new ATOM 0 HG21 THR A 198 3.205 -1.487 5.063 1.00 15.00 H new ATOM 0 HG22 THR A 198 2.046 -0.191 5.440 1.00 15.00 H new ATOM 0 HG23 THR A 198 2.092 -1.663 6.440 1.00 15.00 H new ATOM 447 N TRP A 199 -1.014 0.518 5.886 1.00 15.00 N ATOM 448 CA TRP A 199 -1.233 1.970 5.851 1.00 15.00 C ATOM 449 C TRP A 199 0.064 2.718 6.139 1.00 15.00 C ATOM 450 O TRP A 199 0.207 3.899 5.816 1.00 15.00 O ATOM 451 CB TRP A 199 -2.282 2.409 6.879 1.00 15.00 C ATOM 452 CG TRP A 199 -3.707 2.206 6.457 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.601 1.323 6.991 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.410 2.918 5.429 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.814 1.446 6.361 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.722 2.412 5.398 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.060 3.932 4.531 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.684 2.884 4.509 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.017 4.398 3.647 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.314 3.874 3.644 1.00 15.00 C ATOM 0 H TRP A 199 -1.217 0.081 6.785 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.591 2.210 4.850 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.112 1.861 7.806 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.132 3.466 7.101 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.385 0.630 7.791 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.650 0.903 6.577 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.061 4.343 4.528 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.686 2.482 4.504 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.758 5.179 2.948 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.038 4.261 2.943 1.00 15.00 H new ATOM 471 N GLN A 200 0.991 2.028 6.779 1.00 15.00 N ATOM 472 CA GLN A 200 2.248 2.628 7.199 1.00 15.00 C ATOM 473 C GLN A 200 3.296 2.486 6.107 1.00 15.00 C ATOM 474 O GLN A 200 3.273 1.527 5.337 1.00 15.00 O ATOM 475 CB GLN A 200 2.740 1.953 8.482 1.00 15.00 C ATOM 476 CG GLN A 200 3.039 0.473 8.304 1.00 15.00 C ATOM 477 CD GLN A 200 3.525 -0.196 9.571 1.00 15.00 C ATOM 478 OE1 GLN A 200 2.733 -0.725 10.349 1.00 15.00 O ATOM 479 NE2 GLN A 200 4.830 -0.181 9.779 1.00 15.00 N ATOM 0 H GLN A 200 0.896 1.042 7.022 1.00 15.00 H new ATOM 0 HA GLN A 200 2.084 3.689 7.388 1.00 15.00 H new ATOM 0 HB2 GLN A 200 3.641 2.460 8.829 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.986 2.074 9.260 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.138 -0.033 7.957 1.00 15.00 H new ATOM 0 HG3 GLN A 200 3.793 0.353 7.526 1.00 15.00 H new ATOM 0 HE21 GLN A 200 5.449 0.270 9.105 1.00 15.00 H new ATOM 0 HE22 GLN A 200 5.219 -0.621 10.613 1.00 15.00 H new ATOM 488 N ASP A 201 4.214 3.431 6.040 1.00 15.00 N ATOM 489 CA ASP A 201 5.324 3.329 5.106 1.00 15.00 C ATOM 490 C ASP A 201 6.341 2.330 5.653 1.00 15.00 C ATOM 491 O ASP A 201 6.891 2.537 6.733 1.00 15.00 O ATOM 492 CB ASP A 201 5.979 4.697 4.900 1.00 15.00 C ATOM 493 CG ASP A 201 6.957 4.705 3.743 1.00 15.00 C ATOM 494 OD1 ASP A 201 8.079 4.182 3.900 1.00 15.00 O ATOM 495 OD2 ASP A 201 6.607 5.243 2.671 1.00 15.00 O1- ATOM 0 H ASP A 201 4.216 4.273 6.616 1.00 15.00 H new ATOM 0 HA ASP A 201 4.955 2.984 4.140 1.00 15.00 H new ATOM 0 HB2 ASP A 201 5.205 5.443 4.722 1.00 15.00 H new ATOM 0 HB3 ASP A 201 6.499 4.988 5.813 1.00 15.00 H new ATOM 500 N PRO A 202 6.574 1.211 4.941 1.00 15.00 N ATOM 501 CA PRO A 202 7.499 0.159 5.383 1.00 15.00 C ATOM 502 C PRO A 202 8.911 0.663 5.691 1.00 15.00 C ATOM 503 O PRO A 202 9.674 -0.010 6.381 1.00 15.00 O ATOM 504 CB PRO A 202 7.535 -0.833 4.211 1.00 15.00 C ATOM 505 CG PRO A 202 6.842 -0.158 3.074 1.00 15.00 C ATOM 506 CD PRO A 202 5.912 0.855 3.680 1.00 15.00 C ATOM 0 HA PRO A 202 7.155 -0.276 6.322 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.562 -1.086 3.946 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.035 -1.765 4.474 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.562 0.324 2.412 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.290 -0.880 2.473 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.786 1.723 3.033 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.919 0.438 3.851 1.00 15.00 H new ATOM 514 N ARG A 203 9.260 1.837 5.184 1.00 15.00 N ATOM 515 CA ARG A 203 10.595 2.385 5.392 1.00 15.00 C ATOM 516 C ARG A 203 10.635 3.215 6.668 1.00 15.00 C ATOM 517 O ARG A 203 11.704 3.549 7.177 1.00 15.00 O ATOM 518 CB ARG A 203 11.011 3.232 4.193 1.00 15.00 C ATOM 519 CG ARG A 203 10.978 2.469 2.883 1.00 15.00 C ATOM 520 CD ARG A 203 10.957 3.409 1.696 1.00 15.00 C ATOM 521 NE ARG A 203 9.789 4.293 1.725 1.00 15.00 N ATOM 522 CZ ARG A 203 9.634 5.356 0.938 1.00 15.00 C ATOM 523 NH1 ARG A 203 10.641 5.776 0.180 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 8.490 6.028 0.952 1.00 15.00 N ATOM 0 H ARG A 203 8.641 2.427 4.628 1.00 15.00 H new ATOM 0 HA ARG A 203 11.298 1.559 5.495 1.00 15.00 H new ATOM 0 HB2 ARG A 203 10.350 4.096 4.120 1.00 15.00 H new ATOM 0 HB3 ARG A 203 12.018 3.614 4.358 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.849 1.818 2.818 1.00 15.00 H new ATOM 0 HG3 ARG A 203 10.097 1.827 2.856 1.00 15.00 H new ATOM 0 HD2 ARG A 203 11.867 4.009 1.691 1.00 15.00 H new ATOM 0 HD3 ARG A 203 10.952 2.829 0.773 1.00 15.00 H new ATOM 0 HE ARG A 203 9.046 4.080 2.391 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.534 5.284 0.200 1.00 15.00 H new ATOM 0 HH12 ARG A 203 10.521 6.590 -0.422 1.00 15.00 H new ATOM 0 HH21 ARG A 203 7.731 5.730 1.565 1.00 15.00 H new ATOM 0 HH22 ARG A 203 8.370 6.842 0.350 1.00 15.00 H new ATOM 538 N LYS A 204 9.455 3.547 7.171 1.00 15.00 N ATOM 539 CA LYS A 204 9.318 4.387 8.353 1.00 15.00 C ATOM 540 C LYS A 204 9.655 3.608 9.625 1.00 15.00 C ATOM 541 O LYS A 204 9.923 4.195 10.673 1.00 15.00 O ATOM 542 CB LYS A 204 7.886 4.934 8.424 1.00 15.00 C ATOM 543 CG LYS A 204 7.627 5.907 9.563 1.00 15.00 C ATOM 544 CD LYS A 204 8.393 7.204 9.383 1.00 15.00 C ATOM 545 CE LYS A 204 8.007 8.216 10.448 1.00 15.00 C ATOM 546 NZ LYS A 204 6.566 8.584 10.371 1.00 15.00 N1+ ATOM 0 H LYS A 204 8.567 3.243 6.773 1.00 15.00 H new ATOM 0 HA LYS A 204 10.021 5.216 8.277 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.656 5.431 7.482 1.00 15.00 H new ATOM 0 HB3 LYS A 204 7.197 4.095 8.519 1.00 15.00 H new ATOM 0 HG2 LYS A 204 6.560 6.121 9.623 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.913 5.445 10.508 1.00 15.00 H new ATOM 0 HD2 LYS A 204 9.464 7.008 9.434 1.00 15.00 H new ATOM 0 HD3 LYS A 204 8.191 7.616 8.394 1.00 15.00 H new ATOM 0 HE2 LYS A 204 8.224 7.805 11.434 1.00 15.00 H new ATOM 0 HE3 LYS A 204 8.617 9.112 10.335 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 6.413 9.490 10.858 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 6.284 8.675 9.374 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 5.994 7.845 10.827 1.00 15.00 H new ATOM 560 N ALA A 205 9.637 2.287 9.527 1.00 15.00 N ATOM 561 CA ALA A 205 9.904 1.436 10.676 1.00 15.00 C ATOM 562 C ALA A 205 11.332 0.907 10.640 1.00 15.00 C ATOM 563 O ALA A 205 12.212 1.524 11.270 1.00 15.00 O ATOM 564 CB ALA A 205 8.911 0.286 10.719 1.00 15.00 C ATOM 565 OXT ALA A 205 11.574 -0.117 9.973 1.00 15.00 O ATOM 0 H ALA A 205 9.440 1.781 8.663 1.00 15.00 H new ATOM 0 HA ALA A 205 9.788 2.033 11.580 1.00 15.00 H new ATOM 0 HB1 ALA A 205 9.121 -0.344 11.583 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.899 0.682 10.796 1.00 15.00 H new ATOM 0 HB3 ALA A 205 9.000 -0.306 9.808 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -12.898 2.620 -4.455 1.00 15.00 N ATOM 573 CA SER B 201 -11.999 1.492 -4.775 1.00 15.00 C ATOM 574 C SER B 201 -12.119 1.149 -6.256 1.00 15.00 C ATOM 575 O SER B 201 -13.145 0.634 -6.702 1.00 15.00 O ATOM 576 CB SER B 201 -12.360 0.268 -3.926 1.00 15.00 C ATOM 577 OG SER B 201 -11.309 -0.680 -3.919 1.00 15.00 O ATOM 0 HA SER B 201 -10.972 1.781 -4.552 1.00 15.00 H new ATOM 0 HB2 SER B 201 -12.577 0.582 -2.905 1.00 15.00 H new ATOM 0 HB3 SER B 201 -13.267 -0.194 -4.317 1.00 15.00 H new ATOM 0 HG SER B 201 -10.718 -0.507 -3.157 1.00 15.00 H new HETATM 585 N TPO B 202 -11.091 1.476 -7.021 1.00 15.00 N HETATM 586 CA TPO B 202 -11.117 1.262 -8.458 1.00 15.00 C HETATM 587 CB TPO B 202 -10.743 2.565 -9.196 1.00 15.00 C HETATM 588 CG2 TPO B 202 -10.859 2.407 -10.705 1.00 15.00 C HETATM 589 OG1 TPO B 202 -11.604 3.627 -8.758 1.00 15.00 O HETATM 590 P TPO B 202 -11.309 4.560 -7.462 1.00 15.00 P HETATM 591 O1P TPO B 202 -10.011 4.190 -6.896 1.00 15.00 O HETATM 592 O2P TPO B 202 -11.299 5.960 -7.891 1.00 15.00 O HETATM 593 O3P TPO B 202 -12.378 4.335 -6.480 1.00 15.00 O HETATM 594 C TPO B 202 -10.160 0.146 -8.877 1.00 15.00 C HETATM 595 O TPO B 202 -10.426 -0.594 -9.824 1.00 15.00 O HETATM 0 HG23 TPO B 202 -10.187 1.617 -11.041 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -11.885 2.147 -10.966 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -10.588 3.344 -11.191 1.00 15.00 H new HETATM 0 HB TPO B 202 -9.705 2.800 -8.960 1.00 15.00 H new HETATM 0 HA TPO B 202 -12.130 0.963 -8.728 1.00 15.00 H new ATOM 602 N TYR B 203 -9.064 0.006 -8.147 1.00 15.00 N ATOM 603 CA TYR B 203 -7.995 -0.900 -8.548 1.00 15.00 C ATOM 604 C TYR B 203 -7.565 -1.841 -7.412 1.00 15.00 C ATOM 605 O TYR B 203 -7.563 -3.060 -7.594 1.00 15.00 O ATOM 606 CB TYR B 203 -6.805 -0.084 -9.074 1.00 15.00 C ATOM 607 CG TYR B 203 -5.545 -0.881 -9.330 1.00 15.00 C ATOM 608 CD1 TYR B 203 -5.471 -1.799 -10.370 1.00 15.00 C ATOM 609 CD2 TYR B 203 -4.419 -0.694 -8.538 1.00 15.00 C ATOM 610 CE1 TYR B 203 -4.310 -2.509 -10.611 1.00 15.00 C ATOM 611 CE2 TYR B 203 -3.257 -1.402 -8.771 1.00 15.00 C ATOM 612 CZ TYR B 203 -3.208 -2.308 -9.807 1.00 15.00 C ATOM 613 OH TYR B 203 -2.046 -3.006 -10.048 1.00 15.00 O ATOM 0 H TYR B 203 -8.890 0.506 -7.275 1.00 15.00 H new ATOM 0 HA TYR B 203 -8.376 -1.540 -9.344 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -7.102 0.406 -10.002 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.579 0.704 -8.356 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -6.334 -1.960 -11.000 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -4.453 0.017 -7.726 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -4.266 -3.218 -11.425 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -2.391 -1.246 -8.144 1.00 15.00 H new ATOM 0 HH TYR B 203 -1.490 -3.004 -9.241 1.00 15.00 H new ATOM 623 N PRO B 204 -7.182 -1.308 -6.230 1.00 15.00 N ATOM 624 CA PRO B 204 -6.658 -2.114 -5.140 1.00 15.00 C ATOM 625 C PRO B 204 -7.715 -2.487 -4.099 1.00 15.00 C ATOM 626 O PRO B 204 -8.863 -2.772 -4.437 1.00 15.00 O ATOM 627 CB PRO B 204 -5.607 -1.182 -4.530 1.00 15.00 C ATOM 628 CG PRO B 204 -6.004 0.213 -4.934 1.00 15.00 C ATOM 629 CD PRO B 204 -7.201 0.103 -5.841 1.00 15.00 C ATOM 0 HA PRO B 204 -6.276 -3.075 -5.484 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -5.581 -1.281 -3.445 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -4.610 -1.425 -4.897 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.243 0.812 -4.056 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.181 0.712 -5.446 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -8.124 0.369 -5.327 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -7.116 0.762 -6.705 1.00 15.00 H new ATOM 637 N HIS B 205 -7.302 -2.517 -2.835 1.00 15.00 N ATOM 638 CA HIS B 205 -8.189 -2.867 -1.732 1.00 15.00 C ATOM 639 C HIS B 205 -7.744 -2.146 -0.464 1.00 15.00 C ATOM 640 O HIS B 205 -6.726 -2.499 0.130 1.00 15.00 O ATOM 641 CB HIS B 205 -8.188 -4.392 -1.506 1.00 15.00 C ATOM 642 CG HIS B 205 -9.127 -4.880 -0.431 1.00 15.00 C ATOM 643 ND1 HIS B 205 -9.966 -5.963 -0.601 1.00 15.00 N ATOM 644 CD2 HIS B 205 -9.333 -4.454 0.840 1.00 15.00 C ATOM 645 CE1 HIS B 205 -10.643 -6.174 0.513 1.00 15.00 C ATOM 646 NE2 HIS B 205 -10.275 -5.273 1.400 1.00 15.00 N ATOM 0 H HIS B 205 -6.347 -2.300 -2.548 1.00 15.00 H new ATOM 0 HA HIS B 205 -9.203 -2.556 -1.982 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -8.448 -4.883 -2.444 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -7.175 -4.705 -1.252 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -8.843 -3.621 1.322 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -11.374 -6.953 0.670 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -10.634 -5.198 2.352 1.00 15.00 H new HETATM 655 N SEP B 206 -8.480 -1.117 -0.079 1.00 15.00 N HETATM 656 CA SEP B 206 -8.186 -0.381 1.141 1.00 15.00 C HETATM 657 CB SEP B 206 -8.879 0.982 1.108 1.00 15.00 C HETATM 658 OG SEP B 206 -10.147 0.895 0.496 1.00 15.00 O HETATM 659 C SEP B 206 -8.587 -1.190 2.374 1.00 15.00 C HETATM 660 O SEP B 206 -9.675 -1.762 2.433 1.00 15.00 O HETATM 661 P SEP B 206 -10.412 1.359 -1.033 1.00 15.00 P HETATM 662 O1P SEP B 206 -9.874 0.318 -1.923 1.00 15.00 O HETATM 663 O2P SEP B 206 -9.727 2.630 -1.258 1.00 15.00 O HETATM 664 O3P SEP B 206 -11.855 1.506 -1.239 1.00 15.00 O HETATM 0 HB3 SEP B 206 -8.988 1.362 2.124 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.259 1.695 0.565 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.111 -0.212 1.204 1.00 15.00 H new HETATM 0 H SEP B 206 -9.074 -0.700 -0.796 1.00 15.00 H new ATOM 669 N PRO B 207 -7.698 -1.236 3.378 1.00 15.00 N ATOM 670 CA PRO B 207 -7.860 -2.087 4.562 1.00 15.00 C ATOM 671 C PRO B 207 -8.994 -1.646 5.484 1.00 15.00 C ATOM 672 O PRO B 207 -9.466 -2.430 6.310 1.00 15.00 O ATOM 673 CB PRO B 207 -6.518 -1.962 5.299 1.00 15.00 C ATOM 674 CG PRO B 207 -5.595 -1.253 4.361 1.00 15.00 C ATOM 675 CD PRO B 207 -6.458 -0.454 3.436 1.00 15.00 C ATOM 0 HA PRO B 207 -8.118 -3.104 4.266 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -6.634 -1.404 6.228 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.126 -2.944 5.564 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -4.909 -0.606 4.907 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -4.986 -1.965 3.804 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.634 0.552 3.817 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.003 -0.347 2.452 1.00 15.00 H new ATOM 683 N THR B 208 -9.413 -0.395 5.360 1.00 15.00 N ATOM 684 CA THR B 208 -10.417 0.161 6.252 1.00 15.00 C ATOM 685 C THR B 208 -11.355 1.105 5.511 1.00 15.00 C ATOM 686 O THR B 208 -10.907 2.009 4.805 1.00 15.00 O ATOM 687 CB THR B 208 -9.756 0.919 7.421 1.00 15.00 C ATOM 688 OG1 THR B 208 -8.633 1.671 6.942 1.00 15.00 O ATOM 689 CG2 THR B 208 -9.299 -0.035 8.512 1.00 15.00 C ATOM 0 H THR B 208 -9.073 0.253 4.650 1.00 15.00 H new ATOM 0 HA THR B 208 -10.995 -0.676 6.645 1.00 15.00 H new ATOM 0 HB THR B 208 -10.499 1.594 7.845 1.00 15.00 H new ATOM 0 HG1 THR B 208 -8.218 2.151 7.689 1.00 15.00 H new ATOM 0 HG21 THR B 208 -8.838 0.531 9.321 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.158 -0.585 8.898 1.00 15.00 H new ATOM 0 HG23 THR B 208 -8.574 -0.737 8.101 1.00 15.00 H new ATOM 697 N SER B 209 -12.651 0.880 5.677 1.00 15.00 N ATOM 698 CA SER B 209 -13.668 1.740 5.093 1.00 15.00 C ATOM 699 C SER B 209 -15.029 1.386 5.686 1.00 15.00 C ATOM 700 O SER B 209 -15.860 0.777 4.975 1.00 15.00 O ATOM 701 CB SER B 209 -13.690 1.601 3.564 1.00 15.00 C ATOM 702 OG SER B 209 -14.506 2.600 2.966 1.00 15.00 O ATOM 703 OXT SER B 209 -15.250 1.687 6.876 1.00 15.00 O ATOM 0 H SER B 209 -13.025 0.100 6.218 1.00 15.00 H new ATOM 0 HA SER B 209 -13.433 2.778 5.327 1.00 15.00 H new ATOM 0 HB2 SER B 209 -12.675 1.677 3.175 1.00 15.00 H new ATOM 0 HB3 SER B 209 -14.062 0.613 3.292 1.00 15.00 H new ATOM 0 HG SER B 209 -14.500 2.488 1.992 1.00 15.00 H new TER 709 SER B 209