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: A 188 TYR OH : rot 79:sc= 0.652 USER MOD Set 1.2: B 203 TYR OH : rot -130:sc= 0.487 USER MOD Set 2.1: A 191 ASN : amide:sc= -1.93! K(o=-1.9!,f=-0.11) USER MOD Set 2.2: A 198 THR OG1 : rot -170:sc= 0 USER MOD Set 3.1: A 182 THR OG1 : rot 83:sc= -1.4! USER MOD Set 3.2: A 184 SER OG : rot 73:sc= 1.1 USER MOD Set 3.3: A 186 GLN : amide:sc= 0.886 K(o=0.58,f=-2) USER MOD Single : A 179 MET CE :methyl -151:sc= -0.564 (180deg=-1.29) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.582 K(o=-0.58,f=-7.1!) USER MOD Single : A 195 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.25) USER MOD Single : A 196 THR OG1 : rot 180:sc= -2.53! USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.0622 X(o=-0.062,f=-0.062) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot 24:sc= 0.265 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 205 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0.379 USER MOD Single : B 209 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.803 4.799 -4.536 1.00 15.00 N ATOM 2 CA ASP A 170 14.999 3.582 -4.803 1.00 15.00 C ATOM 3 C ASP A 170 14.641 2.847 -3.511 1.00 15.00 C ATOM 4 O ASP A 170 13.646 2.132 -3.459 1.00 15.00 O ATOM 5 CB ASP A 170 15.763 2.638 -5.737 1.00 15.00 C ATOM 6 CG ASP A 170 17.032 2.094 -5.107 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.629 2.790 -4.257 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 17.435 0.966 -5.449 1.00 15.00 O ATOM 0 HA ASP A 170 14.072 3.899 -5.280 1.00 15.00 H new ATOM 0 HB2 ASP A 170 15.115 1.807 -6.016 1.00 15.00 H new ATOM 0 HB3 ASP A 170 16.016 3.168 -6.655 1.00 15.00 H new ATOM 15 N VAL A 171 15.463 3.005 -2.475 1.00 15.00 N ATOM 16 CA VAL A 171 15.222 2.329 -1.202 1.00 15.00 C ATOM 17 C VAL A 171 14.161 3.020 -0.309 1.00 15.00 C ATOM 18 O VAL A 171 13.481 2.326 0.446 1.00 15.00 O ATOM 19 CB VAL A 171 16.536 2.119 -0.405 1.00 15.00 C ATOM 20 CG1 VAL A 171 17.220 3.438 -0.093 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.274 1.338 0.875 1.00 15.00 C ATOM 0 H VAL A 171 16.297 3.592 -2.492 1.00 15.00 H new ATOM 0 HA VAL A 171 14.811 1.358 -1.477 1.00 15.00 H new ATOM 0 HB VAL A 171 17.209 1.538 -1.035 1.00 15.00 H new ATOM 0 HG11 VAL A 171 18.137 3.249 0.466 1.00 15.00 H new ATOM 0 HG12 VAL A 171 17.462 3.952 -1.024 1.00 15.00 H new ATOM 0 HG13 VAL A 171 16.553 4.061 0.503 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.210 1.203 1.417 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.569 1.888 1.499 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.855 0.363 0.627 1.00 15.00 H new ATOM 31 N PRO A 172 13.967 4.374 -0.358 1.00 15.00 N ATOM 32 CA PRO A 172 12.979 5.040 0.511 1.00 15.00 C ATOM 33 C PRO A 172 11.553 4.527 0.307 1.00 15.00 C ATOM 34 O PRO A 172 10.665 4.832 1.096 1.00 15.00 O ATOM 35 CB PRO A 172 13.068 6.521 0.124 1.00 15.00 C ATOM 36 CG PRO A 172 13.724 6.526 -1.211 1.00 15.00 C ATOM 37 CD PRO A 172 14.670 5.363 -1.196 1.00 15.00 C ATOM 0 HA PRO A 172 13.199 4.847 1.561 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.080 6.979 0.081 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.649 7.086 0.853 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.989 6.424 -2.010 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.255 7.462 -1.384 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.856 4.982 -2.200 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.637 5.635 -0.774 1.00 15.00 H new ATOM 45 N LEU A 173 11.334 3.771 -0.758 1.00 15.00 N ATOM 46 CA LEU A 173 10.042 3.154 -1.005 1.00 15.00 C ATOM 47 C LEU A 173 10.246 1.704 -1.431 1.00 15.00 C ATOM 48 O LEU A 173 10.719 1.437 -2.535 1.00 15.00 O ATOM 49 CB LEU A 173 9.260 3.925 -2.076 1.00 15.00 C ATOM 50 CG LEU A 173 7.802 3.487 -2.264 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.002 3.698 -0.988 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.159 4.246 -3.415 1.00 15.00 C ATOM 0 H LEU A 173 12.039 3.570 -1.468 1.00 15.00 H new ATOM 0 HA LEU A 173 9.458 3.181 -0.085 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.274 4.985 -1.821 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.780 3.820 -3.028 1.00 15.00 H new ATOM 0 HG LEU A 173 7.800 2.423 -2.500 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.972 3.380 -1.148 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.442 3.112 -0.181 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.018 4.754 -0.719 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.125 3.921 -3.532 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.182 5.315 -3.204 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.709 4.046 -4.335 1.00 15.00 H new ATOM 64 N PRO A 174 9.946 0.758 -0.524 1.00 15.00 N ATOM 65 CA PRO A 174 10.095 -0.681 -0.785 1.00 15.00 C ATOM 66 C PRO A 174 9.387 -1.113 -2.071 1.00 15.00 C ATOM 67 O PRO A 174 8.245 -0.731 -2.322 1.00 15.00 O ATOM 68 CB PRO A 174 9.456 -1.324 0.452 1.00 15.00 C ATOM 69 CG PRO A 174 9.610 -0.305 1.522 1.00 15.00 C ATOM 70 CD PRO A 174 9.447 1.019 0.838 1.00 15.00 C ATOM 0 HA PRO A 174 11.134 -0.975 -0.937 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.407 -1.562 0.278 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.955 -2.256 0.717 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.861 -0.439 2.302 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.586 -0.382 2.001 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.406 1.343 0.830 1.00 15.00 H new ATOM 0 HD3 PRO A 174 10.021 1.802 1.334 1.00 15.00 H new ATOM 78 N ALA A 175 10.057 -1.952 -2.855 1.00 15.00 N ATOM 79 CA ALA A 175 9.609 -2.266 -4.207 1.00 15.00 C ATOM 80 C ALA A 175 8.667 -3.462 -4.232 1.00 15.00 C ATOM 81 O ALA A 175 8.028 -3.737 -5.249 1.00 15.00 O ATOM 82 CB ALA A 175 10.807 -2.518 -5.110 1.00 15.00 C ATOM 0 H ALA A 175 10.915 -2.428 -2.576 1.00 15.00 H new ATOM 0 HA ALA A 175 9.052 -1.405 -4.578 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.461 -2.752 -6.117 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.434 -1.627 -5.139 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.385 -3.356 -4.722 1.00 15.00 H new ATOM 88 N GLY A 176 8.577 -4.171 -3.117 1.00 15.00 N ATOM 89 CA GLY A 176 7.626 -5.265 -3.012 1.00 15.00 C ATOM 90 C GLY A 176 6.243 -4.758 -2.652 1.00 15.00 C ATOM 91 O GLY A 176 5.297 -5.537 -2.494 1.00 15.00 O ATOM 0 H GLY A 176 9.143 -4.011 -2.283 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.583 -5.805 -3.958 1.00 15.00 H new ATOM 0 HA3 GLY A 176 7.965 -5.973 -2.256 1.00 15.00 H new ATOM 95 N TRP A 177 6.130 -3.439 -2.537 1.00 15.00 N ATOM 96 CA TRP A 177 4.917 -2.801 -2.055 1.00 15.00 C ATOM 97 C TRP A 177 4.245 -2.004 -3.172 1.00 15.00 C ATOM 98 O TRP A 177 4.884 -1.233 -3.886 1.00 15.00 O ATOM 99 CB TRP A 177 5.244 -1.893 -0.860 1.00 15.00 C ATOM 100 CG TRP A 177 5.907 -2.620 0.282 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.099 -3.280 0.244 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.427 -2.757 1.627 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.389 -3.815 1.470 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.379 -3.512 2.335 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.290 -2.317 2.298 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.228 -3.836 3.679 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.137 -2.639 3.633 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.103 -3.392 4.310 1.00 15.00 C ATOM 0 H TRP A 177 6.877 -2.786 -2.775 1.00 15.00 H new ATOM 0 HA TRP A 177 4.220 -3.573 -1.729 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.896 -1.086 -1.194 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.324 -1.432 -0.502 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.726 -3.368 -0.631 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.225 -4.353 1.699 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.540 -1.734 1.784 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.973 -4.417 4.203 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.257 -2.304 4.163 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.955 -3.626 5.354 1.00 15.00 H new ATOM 119 N GLU A 178 2.947 -2.210 -3.293 1.00 15.00 N ATOM 120 CA GLU A 178 2.120 -1.569 -4.301 1.00 15.00 C ATOM 121 C GLU A 178 1.569 -0.257 -3.761 1.00 15.00 C ATOM 122 O GLU A 178 1.065 -0.211 -2.636 1.00 15.00 O ATOM 123 CB GLU A 178 0.959 -2.507 -4.652 1.00 15.00 C ATOM 124 CG GLU A 178 -0.031 -1.939 -5.654 1.00 15.00 C ATOM 125 CD GLU A 178 0.532 -1.881 -7.051 1.00 15.00 C ATOM 126 OE1 GLU A 178 0.524 -2.921 -7.739 1.00 15.00 O ATOM 127 OE2 GLU A 178 0.987 -0.805 -7.477 1.00 15.00 O1- ATOM 0 H GLU A 178 2.427 -2.840 -2.682 1.00 15.00 H new ATOM 0 HA GLU A 178 2.716 -1.362 -5.190 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.367 -3.436 -5.051 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.424 -2.761 -3.737 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.934 -2.550 -5.654 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.325 -0.937 -5.342 1.00 15.00 H new ATOM 134 N MET A 179 1.624 0.794 -4.566 1.00 15.00 N ATOM 135 CA MET A 179 1.094 2.080 -4.146 1.00 15.00 C ATOM 136 C MET A 179 -0.367 2.192 -4.530 1.00 15.00 C ATOM 137 O MET A 179 -0.694 2.430 -5.695 1.00 15.00 O ATOM 138 CB MET A 179 1.858 3.249 -4.771 1.00 15.00 C ATOM 139 CG MET A 179 3.350 3.246 -4.506 1.00 15.00 C ATOM 140 SD MET A 179 3.759 3.532 -2.776 1.00 15.00 S ATOM 141 CE MET A 179 3.268 5.244 -2.592 1.00 15.00 C ATOM 0 H MET A 179 2.026 0.782 -5.503 1.00 15.00 H new ATOM 0 HA MET A 179 1.208 2.134 -3.063 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.694 3.237 -5.849 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.438 4.182 -4.395 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.767 2.289 -4.818 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.823 4.014 -5.117 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.881 5.718 -1.825 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.404 5.765 -3.539 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.219 5.292 -2.299 1.00 15.00 H new ATOM 151 N ALA A 180 -1.246 1.968 -3.570 1.00 15.00 N ATOM 152 CA ALA A 180 -2.657 2.194 -3.789 1.00 15.00 C ATOM 153 C ALA A 180 -3.062 3.493 -3.122 1.00 15.00 C ATOM 154 O ALA A 180 -3.415 3.520 -1.940 1.00 15.00 O ATOM 155 CB ALA A 180 -3.486 1.028 -3.275 1.00 15.00 C ATOM 0 H ALA A 180 -1.007 1.632 -2.637 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.845 2.270 -4.860 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.543 1.226 -3.453 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.195 0.116 -3.797 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.316 0.904 -2.206 1.00 15.00 H new ATOM 161 N LYS A 181 -2.960 4.577 -3.873 1.00 15.00 N ATOM 162 CA LYS A 181 -3.270 5.893 -3.348 1.00 15.00 C ATOM 163 C LYS A 181 -4.545 6.417 -3.986 1.00 15.00 C ATOM 164 O LYS A 181 -4.603 6.629 -5.199 1.00 15.00 O ATOM 165 CB LYS A 181 -2.122 6.879 -3.608 1.00 15.00 C ATOM 166 CG LYS A 181 -0.740 6.375 -3.192 1.00 15.00 C ATOM 167 CD LYS A 181 0.235 7.528 -2.990 1.00 15.00 C ATOM 168 CE LYS A 181 0.298 8.454 -4.200 1.00 15.00 C ATOM 169 NZ LYS A 181 0.895 7.796 -5.392 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.664 4.570 -4.849 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.408 5.803 -2.271 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.101 7.119 -4.671 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.331 7.807 -3.076 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.823 5.801 -2.269 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.353 5.699 -3.954 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.062 8.102 -2.112 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.229 7.129 -2.789 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.708 8.796 -4.444 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.883 9.338 -3.946 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.915 8.468 -6.186 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.865 7.492 -5.172 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 0.324 6.967 -5.654 1.00 15.00 H new ATOM 183 N THR A 182 -5.568 6.605 -3.176 1.00 15.00 N ATOM 184 CA THR A 182 -6.828 7.125 -3.667 1.00 15.00 C ATOM 185 C THR A 182 -6.874 8.634 -3.488 1.00 15.00 C ATOM 186 O THR A 182 -6.408 9.161 -2.470 1.00 15.00 O ATOM 187 CB THR A 182 -8.025 6.481 -2.946 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.988 6.798 -1.553 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.011 4.970 -3.119 1.00 15.00 C ATOM 0 H THR A 182 -5.551 6.406 -2.176 1.00 15.00 H new ATOM 0 HA THR A 182 -6.898 6.879 -4.726 1.00 15.00 H new ATOM 0 HB THR A 182 -8.939 6.878 -3.387 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.384 7.683 -1.408 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.866 4.537 -2.601 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.067 4.725 -4.180 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.090 4.564 -2.701 1.00 15.00 H new ATOM 197 N SER A 183 -7.446 9.320 -4.469 1.00 15.00 N ATOM 198 CA SER A 183 -7.496 10.777 -4.471 1.00 15.00 C ATOM 199 C SER A 183 -8.341 11.306 -3.313 1.00 15.00 C ATOM 200 O SER A 183 -8.296 12.491 -2.988 1.00 15.00 O ATOM 201 CB SER A 183 -8.061 11.271 -5.799 1.00 15.00 C ATOM 202 OG SER A 183 -7.436 10.615 -6.894 1.00 15.00 O ATOM 0 H SER A 183 -7.886 8.886 -5.281 1.00 15.00 H new ATOM 0 HA SER A 183 -6.481 11.153 -4.344 1.00 15.00 H new ATOM 0 HB2 SER A 183 -9.136 11.093 -5.830 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.913 12.348 -5.883 1.00 15.00 H new ATOM 0 HG SER A 183 -7.816 10.947 -7.734 1.00 15.00 H new ATOM 208 N SER A 184 -9.122 10.423 -2.708 1.00 15.00 N ATOM 209 CA SER A 184 -9.950 10.785 -1.575 1.00 15.00 C ATOM 210 C SER A 184 -9.113 10.896 -0.299 1.00 15.00 C ATOM 211 O SER A 184 -9.572 11.430 0.709 1.00 15.00 O ATOM 212 CB SER A 184 -11.068 9.759 -1.404 1.00 15.00 C ATOM 213 OG SER A 184 -10.543 8.444 -1.402 1.00 15.00 O ATOM 0 H SER A 184 -9.197 9.445 -2.988 1.00 15.00 H new ATOM 0 HA SER A 184 -10.394 11.762 -1.764 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.600 9.945 -0.471 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.793 9.865 -2.211 1.00 15.00 H new ATOM 0 HG SER A 184 -10.074 8.280 -0.557 1.00 15.00 H new ATOM 219 N GLY A 185 -7.895 10.366 -0.340 1.00 15.00 N ATOM 220 CA GLY A 185 -7.005 10.482 0.796 1.00 15.00 C ATOM 221 C GLY A 185 -6.786 9.170 1.527 1.00 15.00 C ATOM 222 O GLY A 185 -6.782 9.138 2.759 1.00 15.00 O ATOM 0 H GLY A 185 -7.511 9.860 -1.138 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.043 10.865 0.457 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.412 11.214 1.493 1.00 15.00 H new ATOM 226 N GLN A 186 -6.614 8.084 0.785 1.00 15.00 N ATOM 227 CA GLN A 186 -6.273 6.804 1.397 1.00 15.00 C ATOM 228 C GLN A 186 -5.027 6.225 0.749 1.00 15.00 C ATOM 229 O GLN A 186 -4.958 6.086 -0.471 1.00 15.00 O ATOM 230 CB GLN A 186 -7.417 5.786 1.300 1.00 15.00 C ATOM 231 CG GLN A 186 -8.648 6.147 2.115 1.00 15.00 C ATOM 232 CD GLN A 186 -9.736 6.774 1.272 1.00 15.00 C ATOM 233 OE1 GLN A 186 -9.795 7.988 1.111 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.602 5.943 0.716 1.00 15.00 N ATOM 0 H GLN A 186 -6.703 8.061 -0.231 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.088 6.998 2.453 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.706 5.681 0.254 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.051 4.813 1.629 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -9.037 5.250 2.596 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.365 6.838 2.909 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -10.519 4.939 0.874 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.353 6.306 0.129 1.00 15.00 H new ATOM 243 N ARG A 187 -4.052 5.886 1.574 1.00 15.00 N ATOM 244 CA ARG A 187 -2.816 5.292 1.094 1.00 15.00 C ATOM 245 C ARG A 187 -2.571 3.950 1.785 1.00 15.00 C ATOM 246 O ARG A 187 -2.178 3.905 2.949 1.00 15.00 O ATOM 247 CB ARG A 187 -1.638 6.247 1.327 1.00 15.00 C ATOM 248 CG ARG A 187 -1.622 6.881 2.711 1.00 15.00 C ATOM 249 CD ARG A 187 -0.491 7.883 2.855 1.00 15.00 C ATOM 250 NE ARG A 187 0.822 7.240 2.939 1.00 15.00 N ATOM 251 CZ ARG A 187 1.952 7.810 2.520 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.917 8.958 1.857 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.121 7.228 2.745 1.00 15.00 N ATOM 0 H ARG A 187 -4.093 6.013 2.585 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.905 5.116 0.022 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.706 5.702 1.177 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.670 7.037 0.577 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.574 7.378 2.895 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.517 6.103 3.467 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.504 8.565 2.005 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.655 8.485 3.749 1.00 15.00 H new ATOM 0 HE ARG A 187 0.875 6.304 3.340 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.023 9.409 1.665 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.785 9.390 1.539 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.160 6.338 3.242 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.981 7.670 2.421 1.00 15.00 H new ATOM 267 N TYR A 188 -2.858 2.860 1.086 1.00 15.00 N ATOM 268 CA TYR A 188 -2.628 1.532 1.624 1.00 15.00 C ATOM 269 C TYR A 188 -1.741 0.748 0.670 1.00 15.00 C ATOM 270 O TYR A 188 -1.925 0.793 -0.549 1.00 15.00 O ATOM 271 CB TYR A 188 -3.958 0.807 1.887 1.00 15.00 C ATOM 272 CG TYR A 188 -4.912 0.766 0.709 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.751 1.842 0.429 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.986 -0.351 -0.111 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.628 1.802 -0.636 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.862 -0.397 -1.176 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.679 0.682 -1.434 1.00 15.00 C ATOM 278 OH TYR A 188 -7.558 0.634 -2.491 1.00 15.00 O ATOM 0 H TYR A 188 -3.251 2.873 0.145 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.117 1.616 2.583 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.742 -0.216 2.195 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.459 1.293 2.724 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.715 2.721 1.055 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.347 -1.199 0.088 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.271 2.645 -0.842 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.907 -1.274 -1.804 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.195 1.149 -3.242 1.00 15.00 H new ATOM 288 N PHE A 189 -0.776 0.041 1.222 1.00 15.00 N ATOM 289 CA PHE A 189 0.218 -0.638 0.412 1.00 15.00 C ATOM 290 C PHE A 189 -0.028 -2.137 0.374 1.00 15.00 C ATOM 291 O PHE A 189 -0.233 -2.769 1.406 1.00 15.00 O ATOM 292 CB PHE A 189 1.622 -0.365 0.952 1.00 15.00 C ATOM 293 CG PHE A 189 1.991 1.092 0.990 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.678 1.921 -0.070 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.658 1.626 2.081 1.00 15.00 C ATOM 296 CE1 PHE A 189 2.022 3.259 -0.050 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.009 2.963 2.108 1.00 15.00 C ATOM 298 CZ PHE A 189 2.690 3.780 1.040 1.00 15.00 C ATOM 0 H PHE A 189 -0.658 -0.079 2.228 1.00 15.00 H new ATOM 0 HA PHE A 189 0.136 -0.249 -0.603 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.699 -0.775 1.959 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.347 -0.897 0.335 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.157 1.518 -0.926 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.906 0.991 2.919 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.769 3.896 -0.885 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.531 3.368 2.962 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.963 4.825 1.058 1.00 15.00 H new ATOM 308 N LEU A 190 0.015 -2.704 -0.818 1.00 15.00 N ATOM 309 CA LEU A 190 -0.063 -4.147 -0.973 1.00 15.00 C ATOM 310 C LEU A 190 1.329 -4.756 -0.930 1.00 15.00 C ATOM 311 O LEU A 190 2.226 -4.280 -1.600 1.00 15.00 O ATOM 312 CB LEU A 190 -0.687 -4.534 -2.317 1.00 15.00 C ATOM 313 CG LEU A 190 -2.202 -4.709 -2.357 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.581 -5.470 -3.619 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.700 -5.446 -1.126 1.00 15.00 C ATOM 0 H LEU A 190 0.103 -2.188 -1.693 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.681 -4.520 -0.156 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.415 -3.772 -3.048 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.230 -5.468 -2.645 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.672 -3.726 -2.365 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.663 -5.599 -3.655 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.253 -4.909 -4.494 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.099 -6.448 -3.613 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.783 -5.556 -1.181 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.237 -6.432 -1.080 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.438 -4.880 -0.232 1.00 15.00 H new ATOM 327 N ASN A 191 1.520 -5.828 -0.191 1.00 15.00 N ATOM 328 CA ASN A 191 2.740 -6.584 -0.339 1.00 15.00 C ATOM 329 C ASN A 191 2.475 -7.620 -1.403 1.00 15.00 C ATOM 330 O ASN A 191 1.724 -8.562 -1.165 1.00 15.00 O ATOM 331 CB ASN A 191 3.177 -7.287 0.958 1.00 15.00 C ATOM 332 CG ASN A 191 3.533 -6.347 2.099 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.436 -6.634 2.882 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.816 -5.243 2.227 1.00 15.00 N ATOM 0 H ASN A 191 0.863 -6.187 0.501 1.00 15.00 H new ATOM 0 HA ASN A 191 3.550 -5.903 -0.603 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.374 -7.947 1.286 1.00 15.00 H new ATOM 0 HB3 ASN A 191 4.040 -7.917 0.741 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.005 -4.598 2.994 1.00 15.00 H new ATOM 0 HD22 ASN A 191 2.074 -5.036 1.558 1.00 15.00 H new ATOM 341 N HIS A 192 3.051 -7.423 -2.590 1.00 15.00 N ATOM 342 CA HIS A 192 2.815 -8.325 -3.725 1.00 15.00 C ATOM 343 C HIS A 192 3.438 -9.694 -3.473 1.00 15.00 C ATOM 344 O HIS A 192 3.357 -10.598 -4.302 1.00 15.00 O ATOM 345 CB HIS A 192 3.373 -7.735 -5.025 1.00 15.00 C ATOM 346 CG HIS A 192 2.402 -6.865 -5.770 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.311 -7.368 -6.447 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.363 -5.524 -5.946 1.00 15.00 C ATOM 349 CE1 HIS A 192 0.647 -6.376 -7.010 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.261 -5.247 -6.720 1.00 15.00 N ATOM 0 H HIS A 192 3.684 -6.649 -2.793 1.00 15.00 H new ATOM 0 HA HIS A 192 1.736 -8.442 -3.829 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.264 -7.151 -4.793 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.687 -8.551 -5.676 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.066 -4.805 -5.552 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.248 -6.473 -7.607 1.00 15.00 H new ATOM 0 HE2 HIS A 192 0.967 -4.318 -7.021 1.00 15.00 H new ATOM 359 N ILE A 193 4.029 -9.833 -2.305 1.00 15.00 N ATOM 360 CA ILE A 193 4.672 -11.062 -1.892 1.00 15.00 C ATOM 361 C ILE A 193 3.655 -11.944 -1.180 1.00 15.00 C ATOM 362 O ILE A 193 3.451 -13.101 -1.534 1.00 15.00 O ATOM 363 CB ILE A 193 5.819 -10.753 -0.909 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.336 -9.323 -1.132 1.00 15.00 C ATOM 365 CG2 ILE A 193 6.945 -11.765 -1.066 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.901 -8.685 0.116 1.00 15.00 C ATOM 0 H ILE A 193 4.077 -9.089 -1.609 1.00 15.00 H new ATOM 0 HA ILE A 193 5.068 -11.568 -2.773 1.00 15.00 H new ATOM 0 HB ILE A 193 5.437 -10.828 0.109 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.107 -9.340 -1.903 1.00 15.00 H new ATOM 0 HG13 ILE A 193 5.521 -8.705 -1.509 1.00 15.00 H new ATOM 0 HG21 ILE A 193 7.745 -11.531 -0.364 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.565 -12.766 -0.862 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.332 -11.724 -2.084 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.247 -7.678 -0.115 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.127 -8.636 0.882 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.737 -9.281 0.482 1.00 15.00 H new ATOM 378 N ASP A 194 3.000 -11.356 -0.192 1.00 15.00 N ATOM 379 CA ASP A 194 2.034 -12.064 0.636 1.00 15.00 C ATOM 380 C ASP A 194 0.600 -11.777 0.201 1.00 15.00 C ATOM 381 O ASP A 194 -0.329 -12.459 0.630 1.00 15.00 O ATOM 382 CB ASP A 194 2.210 -11.670 2.105 1.00 15.00 C ATOM 383 CG ASP A 194 3.480 -12.219 2.712 1.00 15.00 C ATOM 384 OD1 ASP A 194 3.583 -13.450 2.875 1.00 15.00 O ATOM 385 OD2 ASP A 194 4.379 -11.417 3.047 1.00 15.00 O1- ATOM 0 H ASP A 194 3.122 -10.375 0.059 1.00 15.00 H new ATOM 0 HA ASP A 194 2.219 -13.131 0.515 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.214 -10.583 2.187 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.355 -12.029 2.677 1.00 15.00 H new ATOM 390 N GLN A 195 0.434 -10.735 -0.620 1.00 15.00 N ATOM 391 CA GLN A 195 -0.885 -10.224 -1.015 1.00 15.00 C ATOM 392 C GLN A 195 -1.551 -9.585 0.206 1.00 15.00 C ATOM 393 O GLN A 195 -2.772 -9.583 0.353 1.00 15.00 O ATOM 394 CB GLN A 195 -1.757 -11.341 -1.612 1.00 15.00 C ATOM 395 CG GLN A 195 -2.970 -10.826 -2.378 1.00 15.00 C ATOM 396 CD GLN A 195 -2.596 -9.995 -3.595 1.00 15.00 C ATOM 397 OE1 GLN A 195 -3.307 -9.062 -3.968 1.00 15.00 O ATOM 398 NE2 GLN A 195 -1.491 -10.338 -4.238 1.00 15.00 N ATOM 0 H GLN A 195 1.212 -10.220 -1.031 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.766 -9.470 -1.793 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -1.147 -11.948 -2.281 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.096 -11.994 -0.808 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.578 -11.673 -2.696 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.586 -10.224 -1.710 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -0.926 -11.117 -3.901 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -1.205 -9.823 -5.071 1.00 15.00 H new ATOM 407 N THR A 196 -0.721 -8.998 1.056 1.00 15.00 N ATOM 408 CA THR A 196 -1.186 -8.387 2.296 1.00 15.00 C ATOM 409 C THR A 196 -1.472 -6.903 2.101 1.00 15.00 C ATOM 410 O THR A 196 -0.718 -6.206 1.427 1.00 15.00 O ATOM 411 CB THR A 196 -0.140 -8.559 3.410 1.00 15.00 C ATOM 412 OG1 THR A 196 1.174 -8.582 2.837 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.381 -9.833 4.200 1.00 15.00 C ATOM 0 H THR A 196 0.286 -8.931 0.909 1.00 15.00 H new ATOM 0 HA THR A 196 -2.109 -8.891 2.585 1.00 15.00 H new ATOM 0 HB THR A 196 -0.228 -7.716 4.095 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.839 -8.690 3.548 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.375 -9.926 4.980 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.370 -9.797 4.656 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.321 -10.692 3.532 1.00 15.00 H new ATOM 421 N THR A 197 -2.556 -6.415 2.685 1.00 15.00 N ATOM 422 CA THR A 197 -2.901 -5.009 2.566 1.00 15.00 C ATOM 423 C THR A 197 -2.550 -4.268 3.854 1.00 15.00 C ATOM 424 O THR A 197 -3.194 -4.451 4.888 1.00 15.00 O ATOM 425 CB THR A 197 -4.394 -4.832 2.242 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.865 -5.972 1.506 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.608 -3.577 1.412 1.00 15.00 C ATOM 0 H THR A 197 -3.207 -6.968 3.242 1.00 15.00 H new ATOM 0 HA THR A 197 -2.322 -4.587 1.744 1.00 15.00 H new ATOM 0 HB THR A 197 -4.947 -4.741 3.177 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.817 -5.859 1.302 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.669 -3.464 1.190 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.260 -2.708 1.970 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.049 -3.658 0.480 1.00 15.00 H new ATOM 435 N THR A 198 -1.511 -3.452 3.788 1.00 15.00 N ATOM 436 CA THR A 198 -0.964 -2.796 4.964 1.00 15.00 C ATOM 437 C THR A 198 -1.365 -1.314 5.024 1.00 15.00 C ATOM 438 O THR A 198 -1.227 -0.593 4.034 1.00 15.00 O ATOM 439 CB THR A 198 0.574 -2.901 4.943 1.00 15.00 C ATOM 440 OG1 THR A 198 0.957 -4.243 4.620 1.00 15.00 O ATOM 441 CG2 THR A 198 1.173 -2.515 6.285 1.00 15.00 C ATOM 0 H THR A 198 -1.024 -3.226 2.921 1.00 15.00 H new ATOM 0 HA THR A 198 -1.369 -3.296 5.844 1.00 15.00 H new ATOM 0 HB THR A 198 0.951 -2.210 4.189 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.921 -4.351 4.760 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.259 -2.600 6.237 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.899 -1.487 6.523 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.791 -3.181 7.059 1.00 15.00 H new ATOM 449 N TRP A 199 -1.873 -0.870 6.177 1.00 15.00 N ATOM 450 CA TRP A 199 -2.151 0.549 6.398 1.00 15.00 C ATOM 451 C TRP A 199 -0.942 1.241 7.016 1.00 15.00 C ATOM 452 O TRP A 199 -0.883 2.466 7.087 1.00 15.00 O ATOM 453 CB TRP A 199 -3.350 0.744 7.331 1.00 15.00 C ATOM 454 CG TRP A 199 -4.681 0.424 6.722 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.418 -0.708 6.912 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.444 1.260 5.841 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.595 -0.627 6.213 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.634 0.568 5.544 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.241 2.524 5.275 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.614 1.099 4.712 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.217 3.047 4.445 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.390 2.334 4.172 1.00 15.00 C ATOM 0 H TRP A 199 -2.099 -1.472 6.969 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.377 0.987 5.426 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.211 0.119 8.213 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.362 1.779 7.672 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.118 -1.546 7.524 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.323 -1.341 6.194 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.339 3.081 5.482 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.522 0.553 4.500 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.071 4.021 4.001 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.134 2.769 3.521 1.00 15.00 H new ATOM 473 N GLN A 200 0.012 0.444 7.477 1.00 15.00 N ATOM 474 CA GLN A 200 1.178 0.969 8.170 1.00 15.00 C ATOM 475 C GLN A 200 2.291 1.273 7.178 1.00 15.00 C ATOM 476 O GLN A 200 2.658 0.424 6.364 1.00 15.00 O ATOM 477 CB GLN A 200 1.677 -0.036 9.214 1.00 15.00 C ATOM 478 CG GLN A 200 0.621 -0.464 10.222 1.00 15.00 C ATOM 479 CD GLN A 200 -0.019 0.706 10.945 1.00 15.00 C ATOM 480 OE1 GLN A 200 -1.044 1.234 10.516 1.00 15.00 O ATOM 481 NE2 GLN A 200 0.583 1.120 12.046 1.00 15.00 N ATOM 0 H GLN A 200 0.000 -0.572 7.383 1.00 15.00 H new ATOM 0 HA GLN A 200 0.890 1.891 8.675 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.052 -0.921 8.700 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.519 0.402 9.750 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -0.153 -1.034 9.708 1.00 15.00 H new ATOM 0 HG3 GLN A 200 1.075 -1.132 10.954 1.00 15.00 H new ATOM 0 HE21 GLN A 200 1.432 0.655 12.369 1.00 15.00 H new ATOM 0 HE22 GLN A 200 0.199 1.904 12.573 1.00 15.00 H new ATOM 490 N ASP A 201 2.823 2.484 7.255 1.00 15.00 N ATOM 491 CA ASP A 201 3.899 2.909 6.370 1.00 15.00 C ATOM 492 C ASP A 201 5.226 2.295 6.813 1.00 15.00 C ATOM 493 O ASP A 201 5.678 2.535 7.932 1.00 15.00 O ATOM 494 CB ASP A 201 4.005 4.434 6.365 1.00 15.00 C ATOM 495 CG ASP A 201 4.986 4.935 5.329 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.208 4.774 5.529 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 4.536 5.483 4.299 1.00 15.00 O ATOM 0 H ASP A 201 2.525 3.193 7.925 1.00 15.00 H new ATOM 0 HA ASP A 201 3.674 2.566 5.360 1.00 15.00 H new ATOM 0 HB2 ASP A 201 3.023 4.864 6.171 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.314 4.778 7.352 1.00 15.00 H new ATOM 502 N PRO A 202 5.872 1.506 5.935 1.00 15.00 N ATOM 503 CA PRO A 202 7.091 0.763 6.277 1.00 15.00 C ATOM 504 C PRO A 202 8.285 1.643 6.666 1.00 15.00 C ATOM 505 O PRO A 202 9.272 1.141 7.205 1.00 15.00 O ATOM 506 CB PRO A 202 7.411 -0.051 5.015 1.00 15.00 C ATOM 507 CG PRO A 202 6.615 0.564 3.913 1.00 15.00 C ATOM 508 CD PRO A 202 5.440 1.257 4.548 1.00 15.00 C ATOM 0 HA PRO A 202 6.918 0.154 7.164 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.477 -0.019 4.790 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.145 -1.099 5.150 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.221 1.273 3.349 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.279 -0.198 3.210 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.200 2.187 4.033 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.546 0.635 4.515 1.00 15.00 H new ATOM 516 N ARG A 203 8.222 2.939 6.379 1.00 15.00 N ATOM 517 CA ARG A 203 9.324 3.831 6.738 1.00 15.00 C ATOM 518 C ARG A 203 9.207 4.277 8.191 1.00 15.00 C ATOM 519 O ARG A 203 10.208 4.580 8.842 1.00 15.00 O ATOM 520 CB ARG A 203 9.395 5.067 5.832 1.00 15.00 C ATOM 521 CG ARG A 203 9.999 4.818 4.455 1.00 15.00 C ATOM 522 CD ARG A 203 9.044 4.085 3.528 1.00 15.00 C ATOM 523 NE ARG A 203 7.759 4.774 3.417 1.00 15.00 N ATOM 524 CZ ARG A 203 7.372 5.491 2.361 1.00 15.00 C ATOM 525 NH1 ARG A 203 8.182 5.664 1.327 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 6.172 6.048 2.346 1.00 15.00 N ATOM 0 H ARG A 203 7.438 3.390 5.909 1.00 15.00 H new ATOM 0 HA ARG A 203 10.242 3.259 6.601 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.388 5.465 5.705 1.00 15.00 H new ATOM 0 HB3 ARG A 203 9.980 5.836 6.336 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.277 5.771 4.006 1.00 15.00 H new ATOM 0 HG3 ARG A 203 10.915 4.237 4.563 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.495 3.995 2.540 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.883 3.073 3.899 1.00 15.00 H new ATOM 0 HE ARG A 203 7.113 4.701 4.203 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.113 5.247 1.333 1.00 15.00 H new ATOM 0 HH12 ARG A 203 7.875 6.214 0.525 1.00 15.00 H new ATOM 0 HH21 ARG A 203 5.544 5.929 3.141 1.00 15.00 H new ATOM 0 HH22 ARG A 203 5.874 6.597 1.539 1.00 15.00 H new ATOM 540 N LYS A 204 7.980 4.358 8.684 1.00 15.00 N ATOM 541 CA LYS A 204 7.746 4.772 10.059 1.00 15.00 C ATOM 542 C LYS A 204 7.488 3.571 10.964 1.00 15.00 C ATOM 543 O LYS A 204 7.777 3.620 12.160 1.00 15.00 O ATOM 544 CB LYS A 204 6.590 5.771 10.133 1.00 15.00 C ATOM 545 CG LYS A 204 6.896 7.082 9.425 1.00 15.00 C ATOM 546 CD LYS A 204 5.748 8.070 9.531 1.00 15.00 C ATOM 547 CE LYS A 204 4.520 7.593 8.776 1.00 15.00 C ATOM 548 NZ LYS A 204 3.426 8.594 8.825 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.135 4.144 8.155 1.00 15.00 H new ATOM 0 HA LYS A 204 8.649 5.267 10.418 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.700 5.323 9.690 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.358 5.974 11.178 1.00 15.00 H new ATOM 0 HG2 LYS A 204 7.795 7.524 9.854 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.108 6.885 8.374 1.00 15.00 H new ATOM 0 HD2 LYS A 204 5.494 8.220 10.580 1.00 15.00 H new ATOM 0 HD3 LYS A 204 6.063 9.037 9.138 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.785 7.393 7.738 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.172 6.652 9.203 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 2.603 8.235 8.299 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 3.157 8.766 9.815 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 3.750 9.484 8.395 1.00 15.00 H new ATOM 562 N ALA A 205 6.933 2.510 10.379 1.00 15.00 N ATOM 563 CA ALA A 205 6.628 1.273 11.099 1.00 15.00 C ATOM 564 C ALA A 205 5.589 1.511 12.193 1.00 15.00 C ATOM 565 O ALA A 205 5.954 1.526 13.387 1.00 15.00 O ATOM 566 CB ALA A 205 7.895 0.656 11.680 1.00 15.00 C ATOM 567 OXT ALA A 205 4.404 1.696 11.852 1.00 15.00 O ATOM 0 H ALA A 205 6.682 2.483 9.391 1.00 15.00 H new ATOM 0 HA ALA A 205 6.203 0.569 10.384 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.642 -0.262 12.210 1.00 15.00 H new ATOM 0 HB2 ALA A 205 8.592 0.429 10.873 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.358 1.359 12.372 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 1.147 -1.974 -10.118 1.00 15.00 N ATOM 575 CA SER B 201 0.201 -1.134 -10.882 1.00 15.00 C ATOM 576 C SER B 201 -1.230 -1.664 -10.763 1.00 15.00 C ATOM 577 O SER B 201 -2.137 -1.188 -11.451 1.00 15.00 O ATOM 578 CB SER B 201 0.635 -1.108 -12.345 1.00 15.00 C ATOM 579 OG SER B 201 2.022 -0.819 -12.453 1.00 15.00 O ATOM 0 HA SER B 201 0.213 -0.124 -10.473 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.422 -2.071 -12.810 1.00 15.00 H new ATOM 0 HB3 SER B 201 0.059 -0.358 -12.887 1.00 15.00 H new ATOM 0 HG SER B 201 2.473 -1.061 -11.617 1.00 15.00 H new ATOM 587 N THR B 202 -1.438 -2.634 -9.879 1.00 15.00 N ATOM 588 CA THR B 202 -2.750 -3.238 -9.713 1.00 15.00 C ATOM 589 C THR B 202 -3.490 -2.603 -8.540 1.00 15.00 C ATOM 590 O THR B 202 -3.003 -2.615 -7.410 1.00 15.00 O ATOM 591 CB THR B 202 -2.638 -4.758 -9.477 1.00 15.00 C ATOM 592 OG1 THR B 202 -1.809 -5.356 -10.487 1.00 15.00 O ATOM 593 CG2 THR B 202 -4.011 -5.415 -9.496 1.00 15.00 C ATOM 0 H THR B 202 -0.715 -3.016 -9.269 1.00 15.00 H new ATOM 0 HA THR B 202 -3.308 -3.063 -10.633 1.00 15.00 H new ATOM 0 HB THR B 202 -2.189 -4.914 -8.496 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.743 -6.321 -10.327 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.904 -6.487 -9.327 1.00 15.00 H new ATOM 0 HG22 THR B 202 -4.631 -4.984 -8.710 1.00 15.00 H new ATOM 0 HG23 THR B 202 -4.482 -5.245 -10.464 1.00 15.00 H new ATOM 601 N TYR B 203 -4.657 -2.039 -8.814 1.00 15.00 N ATOM 602 CA TYR B 203 -5.476 -1.445 -7.771 1.00 15.00 C ATOM 603 C TYR B 203 -6.422 -2.491 -7.196 1.00 15.00 C ATOM 604 O TYR B 203 -7.257 -3.046 -7.912 1.00 15.00 O ATOM 605 CB TYR B 203 -6.275 -0.252 -8.312 1.00 15.00 C ATOM 606 CG TYR B 203 -7.121 0.440 -7.261 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.557 1.359 -6.388 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.478 0.165 -7.138 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.319 1.984 -5.419 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.248 0.784 -6.170 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.663 1.693 -5.314 1.00 15.00 C ATOM 612 OH TYR B 203 -9.423 2.311 -4.343 1.00 15.00 O ATOM 0 H TYR B 203 -5.057 -1.981 -9.750 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.817 -1.083 -6.982 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.584 0.472 -8.744 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.922 -0.595 -9.119 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.505 1.590 -6.467 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -8.939 -0.544 -7.810 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.864 2.697 -4.747 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.300 0.557 -6.085 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.932 1.636 -3.847 1.00 15.00 H new ATOM 622 N PRO B 204 -6.283 -2.791 -5.902 1.00 15.00 N ATOM 623 CA PRO B 204 -7.159 -3.730 -5.210 1.00 15.00 C ATOM 624 C PRO B 204 -8.449 -3.055 -4.738 1.00 15.00 C ATOM 625 O PRO B 204 -9.215 -2.525 -5.540 1.00 15.00 O ATOM 626 CB PRO B 204 -6.299 -4.161 -4.023 1.00 15.00 C ATOM 627 CG PRO B 204 -5.493 -2.948 -3.698 1.00 15.00 C ATOM 628 CD PRO B 204 -5.243 -2.247 -5.008 1.00 15.00 C ATOM 0 HA PRO B 204 -7.489 -4.557 -5.839 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.913 -4.470 -3.177 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.661 -5.007 -4.279 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.028 -2.299 -3.005 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.554 -3.222 -3.217 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.329 -1.165 -4.906 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.242 -2.453 -5.387 1.00 15.00 H new ATOM 636 N HIS B 205 -8.683 -3.095 -3.437 1.00 15.00 N ATOM 637 CA HIS B 205 -9.812 -2.417 -2.832 1.00 15.00 C ATOM 638 C HIS B 205 -9.428 -2.007 -1.422 1.00 15.00 C ATOM 639 O HIS B 205 -8.763 -2.773 -0.721 1.00 15.00 O ATOM 640 CB HIS B 205 -11.041 -3.336 -2.803 1.00 15.00 C ATOM 641 CG HIS B 205 -12.269 -2.680 -2.248 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.048 -1.813 -2.976 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.841 -2.760 -1.025 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.045 -1.386 -2.228 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.946 -1.944 -1.037 1.00 15.00 N ATOM 0 H HIS B 205 -8.095 -3.599 -2.773 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.068 -1.535 -3.419 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.250 -3.681 -3.816 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -10.810 -4.219 -2.207 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.493 -3.355 -0.193 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.815 -0.695 -2.538 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.584 -1.795 -0.255 1.00 15.00 H new HETATM 654 N SEP B 206 -9.829 -0.812 -1.015 1.00 15.00 N HETATM 655 CA SEP B 206 -9.516 -0.321 0.315 1.00 15.00 C HETATM 656 CB SEP B 206 -10.119 1.072 0.512 1.00 15.00 C HETATM 657 OG SEP B 206 -11.475 1.106 0.100 1.00 15.00 O HETATM 658 C SEP B 206 -10.016 -1.296 1.385 1.00 15.00 C HETATM 659 O SEP B 206 -11.182 -1.689 1.390 1.00 15.00 O HETATM 660 P SEP B 206 -11.984 1.796 -1.278 1.00 15.00 P HETATM 661 O1P SEP B 206 -13.422 1.558 -1.403 1.00 15.00 O HETATM 662 O2P SEP B 206 -11.714 3.237 -1.216 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.272 1.187 -2.411 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.048 1.357 1.562 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -9.545 1.804 -0.057 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.433 -0.246 0.418 1.00 15.00 H new HETATM 0 H SEP B 206 -10.378 -0.238 -1.655 1.00 15.00 H new ATOM 668 N PRO B 207 -9.120 -1.701 2.301 1.00 15.00 N ATOM 669 CA PRO B 207 -9.428 -2.684 3.348 1.00 15.00 C ATOM 670 C PRO B 207 -10.452 -2.170 4.358 1.00 15.00 C ATOM 671 O PRO B 207 -11.001 -2.936 5.147 1.00 15.00 O ATOM 672 CB PRO B 207 -8.081 -2.938 4.041 1.00 15.00 C ATOM 673 CG PRO B 207 -7.045 -2.299 3.177 1.00 15.00 C ATOM 674 CD PRO B 207 -7.734 -1.230 2.381 1.00 15.00 C ATOM 0 HA PRO B 207 -9.873 -3.583 2.921 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.071 -2.509 5.043 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.894 -4.006 4.149 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.246 -1.873 3.784 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.586 -3.035 2.517 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.668 -0.259 2.872 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.291 -1.118 1.392 1.00 15.00 H new ATOM 682 N THR B 208 -10.680 -0.865 4.346 1.00 15.00 N ATOM 683 CA THR B 208 -11.625 -0.242 5.254 1.00 15.00 C ATOM 684 C THR B 208 -13.014 -0.176 4.604 1.00 15.00 C ATOM 685 O THR B 208 -13.290 -0.891 3.637 1.00 15.00 O ATOM 686 CB THR B 208 -11.137 1.172 5.667 1.00 15.00 C ATOM 687 OG1 THR B 208 -11.967 1.719 6.704 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.115 2.122 4.475 1.00 15.00 C ATOM 0 H THR B 208 -10.218 -0.214 3.711 1.00 15.00 H new ATOM 0 HA THR B 208 -11.695 -0.848 6.158 1.00 15.00 H new ATOM 0 HB THR B 208 -10.120 1.065 6.045 1.00 15.00 H new ATOM 0 HG1 THR B 208 -11.640 2.610 6.949 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.769 3.104 4.798 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.441 1.733 3.712 1.00 15.00 H new ATOM 0 HG23 THR B 208 -12.120 2.210 4.061 1.00 15.00 H new ATOM 696 N SER B 209 -13.889 0.654 5.146 1.00 15.00 N ATOM 697 CA SER B 209 -15.230 0.803 4.617 1.00 15.00 C ATOM 698 C SER B 209 -15.527 2.277 4.358 1.00 15.00 C ATOM 699 O SER B 209 -15.501 2.686 3.179 1.00 15.00 O ATOM 700 CB SER B 209 -16.243 0.207 5.593 1.00 15.00 C ATOM 701 OG SER B 209 -15.939 -1.155 5.857 1.00 15.00 O ATOM 702 OXT SER B 209 -15.740 3.024 5.334 1.00 15.00 O ATOM 0 H SER B 209 -13.690 1.238 5.958 1.00 15.00 H new ATOM 0 HA SER B 209 -15.307 0.267 3.671 1.00 15.00 H new ATOM 0 HB2 SER B 209 -16.237 0.774 6.524 1.00 15.00 H new ATOM 0 HB3 SER B 209 -17.248 0.287 5.178 1.00 15.00 H new ATOM 0 HG SER B 209 -16.596 -1.521 6.485 1.00 15.00 H new TER 708 SER B 209