USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 340 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: B 205 HIS : no HD1:sc= 0.946 K(o=1.8,f=-5.5!) USER MOD Set 1.2: B 209 SER OG : rot 91:sc= 0.835 USER MOD Set 2.1: A 182 THR OG1 : rot 152:sc= 0.221 USER MOD Set 2.2: A 184 SER OG : rot 87:sc= 0.233 USER MOD Set 2.3: B 203 TYR OH : rot 63:sc= 1.05 USER MOD Set 3.1: A 191 ASN : amide:sc= -3.16 K(o=-3.2,f=-5!) USER MOD Set 3.2: A 198 THR OG1 : rot -150:sc= 0 USER MOD Single : A 179 MET CE :methyl -161:sc= -0.192 (180deg=-0.593) USER MOD Single : A 181 LYS NZ :NH3+ -170:sc=-0.00479 (180deg=-0.11) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= 0.368 K(o=0.37,f=-1.7) USER MOD Single : A 188 TYR OH : rot 30:sc= 1.69 USER MOD Single : A 192 HIS : no HE2:sc= -2.93! C(o=-2.9!,f=-3.7!) USER MOD Single : A 195 GLN : amide:sc= -1.5! K(o=-1.5!,f=-0.13) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 46:sc= 0.0463 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 204 LYS NZ :NH3+ 169:sc= -0.0148 (180deg=-0.159) USER MOD Single : B 201 SER OG : rot 24:sc= 0.0542 USER MOD Single : B 202 THR OG1 : rot 90:sc= 0.842 USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.636 6.278 -1.056 1.00 15.00 N ATOM 2 CA ASP A 170 14.916 5.278 -1.877 1.00 15.00 C ATOM 3 C ASP A 170 14.461 4.097 -1.019 1.00 15.00 C ATOM 4 O ASP A 170 13.600 3.317 -1.422 1.00 15.00 O ATOM 5 CB ASP A 170 15.825 4.794 -3.013 1.00 15.00 C ATOM 6 CG ASP A 170 15.141 3.832 -3.963 1.00 15.00 C ATOM 7 OD1 ASP A 170 14.488 4.299 -4.923 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 15.271 2.605 -3.773 1.00 15.00 O ATOM 0 HA ASP A 170 14.029 5.747 -2.302 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.181 5.657 -3.576 1.00 15.00 H new ATOM 0 HB3 ASP A 170 16.702 4.308 -2.585 1.00 15.00 H new ATOM 15 N VAL A 171 15.030 3.979 0.177 1.00 15.00 N ATOM 16 CA VAL A 171 14.760 2.834 1.041 1.00 15.00 C ATOM 17 C VAL A 171 13.358 2.848 1.705 1.00 15.00 C ATOM 18 O VAL A 171 12.805 1.773 1.928 1.00 15.00 O ATOM 19 CB VAL A 171 15.869 2.651 2.114 1.00 15.00 C ATOM 20 CG1 VAL A 171 15.925 3.817 3.087 1.00 15.00 C ATOM 21 CG2 VAL A 171 15.689 1.337 2.861 1.00 15.00 C ATOM 0 H VAL A 171 15.680 4.660 0.569 1.00 15.00 H new ATOM 0 HA VAL A 171 14.766 1.974 0.371 1.00 15.00 H new ATOM 0 HB VAL A 171 16.822 2.625 1.586 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.715 3.644 3.818 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.132 4.737 2.541 1.00 15.00 H new ATOM 0 HG13 VAL A 171 14.968 3.908 3.602 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.477 1.231 3.607 1.00 15.00 H new ATOM 0 HG22 VAL A 171 14.718 1.330 3.356 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.743 0.507 2.156 1.00 15.00 H new ATOM 31 N PRO A 172 12.724 4.016 2.024 1.00 15.00 N ATOM 32 CA PRO A 172 11.412 4.013 2.691 1.00 15.00 C ATOM 33 C PRO A 172 10.293 3.490 1.792 1.00 15.00 C ATOM 34 O PRO A 172 9.176 3.250 2.245 1.00 15.00 O ATOM 35 CB PRO A 172 11.171 5.486 3.032 1.00 15.00 C ATOM 36 CG PRO A 172 11.960 6.229 2.020 1.00 15.00 C ATOM 37 CD PRO A 172 13.189 5.402 1.780 1.00 15.00 C ATOM 0 HA PRO A 172 11.410 3.354 3.559 1.00 15.00 H new ATOM 0 HB2 PRO A 172 10.112 5.739 2.976 1.00 15.00 H new ATOM 0 HB3 PRO A 172 11.501 5.719 4.044 1.00 15.00 H new ATOM 0 HG2 PRO A 172 11.391 6.362 1.100 1.00 15.00 H new ATOM 0 HG3 PRO A 172 12.221 7.224 2.380 1.00 15.00 H new ATOM 0 HD2 PRO A 172 13.565 5.527 0.765 1.00 15.00 H new ATOM 0 HD3 PRO A 172 13.998 5.679 2.456 1.00 15.00 H new ATOM 45 N LEU A 173 10.602 3.326 0.515 1.00 15.00 N ATOM 46 CA LEU A 173 9.630 2.839 -0.446 1.00 15.00 C ATOM 47 C LEU A 173 10.138 1.536 -1.063 1.00 15.00 C ATOM 48 O LEU A 173 11.112 1.539 -1.815 1.00 15.00 O ATOM 49 CB LEU A 173 9.379 3.919 -1.518 1.00 15.00 C ATOM 50 CG LEU A 173 8.065 3.812 -2.314 1.00 15.00 C ATOM 51 CD1 LEU A 173 8.120 2.682 -3.327 1.00 15.00 C ATOM 52 CD2 LEU A 173 6.878 3.630 -1.378 1.00 15.00 C ATOM 0 H LEU A 173 11.522 3.524 0.121 1.00 15.00 H new ATOM 0 HA LEU A 173 8.681 2.631 0.048 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.403 4.894 -1.031 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.208 3.895 -2.225 1.00 15.00 H new ATOM 0 HG LEU A 173 7.936 4.746 -2.860 1.00 15.00 H new ATOM 0 HD11 LEU A 173 7.177 2.635 -3.871 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.935 2.861 -4.028 1.00 15.00 H new ATOM 0 HD13 LEU A 173 8.288 1.737 -2.810 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.961 3.557 -1.963 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.010 2.718 -0.795 1.00 15.00 H new ATOM 0 HD23 LEU A 173 6.811 4.484 -0.704 1.00 15.00 H new ATOM 64 N PRO A 174 9.518 0.399 -0.692 1.00 15.00 N ATOM 65 CA PRO A 174 9.877 -0.932 -1.215 1.00 15.00 C ATOM 66 C PRO A 174 9.849 -0.983 -2.746 1.00 15.00 C ATOM 67 O PRO A 174 9.150 -0.207 -3.395 1.00 15.00 O ATOM 68 CB PRO A 174 8.803 -1.849 -0.607 1.00 15.00 C ATOM 69 CG PRO A 174 8.372 -1.142 0.627 1.00 15.00 C ATOM 70 CD PRO A 174 8.422 0.320 0.289 1.00 15.00 C ATOM 0 HA PRO A 174 10.894 -1.221 -0.951 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.969 -1.995 -1.294 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.205 -2.836 -0.380 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.366 -1.443 0.921 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.031 -1.374 1.463 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.479 0.669 -0.131 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.624 0.931 1.169 1.00 15.00 H new ATOM 78 N ALA A 175 10.597 -1.912 -3.324 1.00 15.00 N ATOM 79 CA ALA A 175 10.753 -1.955 -4.774 1.00 15.00 C ATOM 80 C ALA A 175 9.825 -2.972 -5.439 1.00 15.00 C ATOM 81 O ALA A 175 9.599 -2.912 -6.647 1.00 15.00 O ATOM 82 CB ALA A 175 12.200 -2.251 -5.130 1.00 15.00 C ATOM 0 H ALA A 175 11.102 -2.640 -2.819 1.00 15.00 H new ATOM 0 HA ALA A 175 10.471 -0.974 -5.157 1.00 15.00 H new ATOM 0 HB1 ALA A 175 12.309 -2.282 -6.214 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.842 -1.470 -4.723 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.489 -3.214 -4.709 1.00 15.00 H new ATOM 88 N GLY A 176 9.277 -3.893 -4.660 1.00 15.00 N ATOM 89 CA GLY A 176 8.474 -4.956 -5.243 1.00 15.00 C ATOM 90 C GLY A 176 7.076 -5.032 -4.677 1.00 15.00 C ATOM 91 O GLY A 176 6.763 -5.977 -3.958 1.00 15.00 O ATOM 0 H GLY A 176 9.370 -3.927 -3.645 1.00 15.00 H new ATOM 0 HA2 GLY A 176 8.414 -4.806 -6.321 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.976 -5.910 -5.082 1.00 15.00 H new ATOM 95 N TRP A 177 6.214 -4.072 -5.009 1.00 15.00 N ATOM 96 CA TRP A 177 4.894 -4.033 -4.397 1.00 15.00 C ATOM 97 C TRP A 177 3.958 -3.013 -5.092 1.00 15.00 C ATOM 98 O TRP A 177 4.263 -2.537 -6.187 1.00 15.00 O ATOM 99 CB TRP A 177 5.078 -3.765 -2.897 1.00 15.00 C ATOM 100 CG TRP A 177 5.460 -2.364 -2.556 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.603 -1.708 -2.880 1.00 15.00 C ATOM 102 CD2 TRP A 177 4.696 -1.459 -1.787 1.00 15.00 C ATOM 103 NE1 TRP A 177 6.586 -0.448 -2.354 1.00 15.00 N ATOM 104 CE2 TRP A 177 5.421 -0.276 -1.678 1.00 15.00 C ATOM 105 CE3 TRP A 177 3.467 -1.545 -1.185 1.00 15.00 C ATOM 106 CZ2 TRP A 177 4.948 0.809 -0.981 1.00 15.00 C ATOM 107 CZ3 TRP A 177 2.983 -0.472 -0.496 1.00 15.00 C ATOM 108 CH2 TRP A 177 3.727 0.699 -0.394 1.00 15.00 C ATOM 0 H TRP A 177 6.402 -3.329 -5.682 1.00 15.00 H new ATOM 0 HA TRP A 177 4.392 -4.992 -4.526 1.00 15.00 H new ATOM 0 HB2 TRP A 177 4.149 -4.010 -2.382 1.00 15.00 H new ATOM 0 HB3 TRP A 177 5.843 -4.440 -2.513 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.409 -2.122 -3.468 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.325 0.248 -2.452 1.00 15.00 H new ATOM 0 HE3 TRP A 177 2.888 -2.454 -1.256 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 5.526 1.718 -0.902 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 2.013 -0.532 -0.025 1.00 15.00 H new ATOM 0 HH2 TRP A 177 3.328 1.535 0.161 1.00 15.00 H new ATOM 119 N GLU A 178 2.814 -2.709 -4.465 1.00 15.00 N ATOM 120 CA GLU A 178 1.736 -1.950 -5.095 1.00 15.00 C ATOM 121 C GLU A 178 1.430 -0.665 -4.326 1.00 15.00 C ATOM 122 O GLU A 178 1.133 -0.712 -3.131 1.00 15.00 O ATOM 123 CB GLU A 178 0.460 -2.801 -5.098 1.00 15.00 C ATOM 124 CG GLU A 178 -0.645 -2.262 -5.982 1.00 15.00 C ATOM 125 CD GLU A 178 -0.256 -2.236 -7.441 1.00 15.00 C ATOM 126 OE1 GLU A 178 0.049 -3.307 -8.000 1.00 15.00 O ATOM 127 OE2 GLU A 178 -0.271 -1.147 -8.042 1.00 15.00 O1- ATOM 0 H GLU A 178 2.614 -2.985 -3.504 1.00 15.00 H new ATOM 0 HA GLU A 178 2.055 -1.697 -6.106 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.711 -3.810 -5.424 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.087 -2.880 -4.077 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.537 -2.876 -5.858 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.904 -1.253 -5.660 1.00 15.00 H new ATOM 134 N MET A 179 1.465 0.473 -5.007 1.00 15.00 N ATOM 135 CA MET A 179 0.965 1.708 -4.412 1.00 15.00 C ATOM 136 C MET A 179 -0.497 1.872 -4.777 1.00 15.00 C ATOM 137 O MET A 179 -0.816 2.274 -5.898 1.00 15.00 O ATOM 138 CB MET A 179 1.713 2.949 -4.902 1.00 15.00 C ATOM 139 CG MET A 179 3.216 2.894 -4.748 1.00 15.00 C ATOM 140 SD MET A 179 3.763 3.239 -3.068 1.00 15.00 S ATOM 141 CE MET A 179 3.380 4.985 -2.950 1.00 15.00 C ATOM 0 H MET A 179 1.827 0.568 -5.956 1.00 15.00 H new ATOM 0 HA MET A 179 1.113 1.627 -3.335 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.477 3.105 -5.955 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.339 3.817 -4.359 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.570 1.907 -5.044 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.672 3.614 -5.428 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.947 5.427 -2.130 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.647 5.480 -3.884 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.314 5.112 -2.764 1.00 15.00 H new ATOM 151 N ALA A 180 -1.385 1.554 -3.859 1.00 15.00 N ATOM 152 CA ALA A 180 -2.799 1.668 -4.138 1.00 15.00 C ATOM 153 C ALA A 180 -3.288 3.054 -3.762 1.00 15.00 C ATOM 154 O ALA A 180 -3.698 3.314 -2.629 1.00 15.00 O ATOM 155 CB ALA A 180 -3.576 0.586 -3.413 1.00 15.00 C ATOM 0 H ALA A 180 -1.156 1.218 -2.923 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.966 1.527 -5.206 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.638 0.689 -3.636 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.230 -0.394 -3.742 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.420 0.684 -2.339 1.00 15.00 H new ATOM 161 N LYS A 181 -3.213 3.946 -4.731 1.00 15.00 N ATOM 162 CA LYS A 181 -3.571 5.334 -4.526 1.00 15.00 C ATOM 163 C LYS A 181 -4.926 5.621 -5.161 1.00 15.00 C ATOM 164 O LYS A 181 -5.093 5.478 -6.375 1.00 15.00 O ATOM 165 CB LYS A 181 -2.502 6.253 -5.131 1.00 15.00 C ATOM 166 CG LYS A 181 -1.085 6.015 -4.610 1.00 15.00 C ATOM 167 CD LYS A 181 -0.124 7.077 -5.127 1.00 15.00 C ATOM 168 CE LYS A 181 -0.048 7.075 -6.646 1.00 15.00 C ATOM 169 NZ LYS A 181 0.487 5.793 -7.177 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.903 3.729 -5.678 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.633 5.526 -3.455 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.503 6.125 -6.213 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.778 7.289 -4.933 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -1.089 6.024 -3.520 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.742 5.028 -4.920 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.446 8.059 -4.780 1.00 15.00 H new ATOM 0 HD3 LYS A 181 0.869 6.902 -4.713 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -1.041 7.252 -7.059 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.586 7.897 -6.978 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.681 5.893 -8.194 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.367 5.551 -6.678 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.213 5.038 -7.031 1.00 15.00 H new ATOM 183 N THR A 182 -5.897 6.006 -4.348 1.00 15.00 N ATOM 184 CA THR A 182 -7.216 6.326 -4.861 1.00 15.00 C ATOM 185 C THR A 182 -7.511 7.813 -4.696 1.00 15.00 C ATOM 186 O THR A 182 -7.117 8.437 -3.704 1.00 15.00 O ATOM 187 CB THR A 182 -8.322 5.474 -4.185 1.00 15.00 C ATOM 188 OG1 THR A 182 -9.600 5.756 -4.766 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.397 5.723 -2.692 1.00 15.00 C ATOM 0 H THR A 182 -5.796 6.103 -3.338 1.00 15.00 H new ATOM 0 HA THR A 182 -7.219 6.083 -5.924 1.00 15.00 H new ATOM 0 HB THR A 182 -8.059 4.429 -4.350 1.00 15.00 H new ATOM 0 HG1 THR A 182 -10.178 4.969 -4.682 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.185 5.106 -2.259 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.442 5.468 -2.232 1.00 15.00 H new ATOM 0 HG23 THR A 182 -8.618 6.775 -2.509 1.00 15.00 H new ATOM 197 N SER A 183 -8.206 8.371 -5.679 1.00 15.00 N ATOM 198 CA SER A 183 -8.521 9.790 -5.707 1.00 15.00 C ATOM 199 C SER A 183 -9.503 10.157 -4.596 1.00 15.00 C ATOM 200 O SER A 183 -9.703 11.333 -4.296 1.00 15.00 O ATOM 201 CB SER A 183 -9.093 10.163 -7.073 1.00 15.00 C ATOM 202 OG SER A 183 -8.246 9.698 -8.115 1.00 15.00 O ATOM 0 H SER A 183 -8.566 7.851 -6.479 1.00 15.00 H new ATOM 0 HA SER A 183 -7.603 10.353 -5.538 1.00 15.00 H new ATOM 0 HB2 SER A 183 -10.088 9.732 -7.186 1.00 15.00 H new ATOM 0 HB3 SER A 183 -9.204 11.245 -7.143 1.00 15.00 H new ATOM 0 HG SER A 183 -8.629 9.945 -8.983 1.00 15.00 H new ATOM 208 N SER A 184 -10.125 9.140 -4.011 1.00 15.00 N ATOM 209 CA SER A 184 -11.070 9.327 -2.915 1.00 15.00 C ATOM 210 C SER A 184 -10.397 9.967 -1.697 1.00 15.00 C ATOM 211 O SER A 184 -11.074 10.433 -0.779 1.00 15.00 O ATOM 212 CB SER A 184 -11.684 7.982 -2.530 1.00 15.00 C ATOM 213 OG SER A 184 -12.100 7.264 -3.682 1.00 15.00 O ATOM 0 H SER A 184 -9.990 8.166 -4.281 1.00 15.00 H new ATOM 0 HA SER A 184 -11.855 10.003 -3.254 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.956 7.392 -1.973 1.00 15.00 H new ATOM 0 HB3 SER A 184 -12.536 8.143 -1.870 1.00 15.00 H new ATOM 0 HG SER A 184 -11.349 6.737 -4.028 1.00 15.00 H new ATOM 219 N GLY A 185 -9.066 9.964 -1.686 1.00 15.00 N ATOM 220 CA GLY A 185 -8.329 10.540 -0.576 1.00 15.00 C ATOM 221 C GLY A 185 -7.676 9.490 0.303 1.00 15.00 C ATOM 222 O GLY A 185 -7.472 9.708 1.497 1.00 15.00 O ATOM 0 H GLY A 185 -8.485 9.572 -2.427 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -7.562 11.211 -0.964 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -9.005 11.144 0.029 1.00 15.00 H new ATOM 226 N GLN A 186 -7.351 8.347 -0.286 1.00 15.00 N ATOM 227 CA GLN A 186 -6.723 7.258 0.448 1.00 15.00 C ATOM 228 C GLN A 186 -5.511 6.733 -0.307 1.00 15.00 C ATOM 229 O GLN A 186 -5.628 6.254 -1.437 1.00 15.00 O ATOM 230 CB GLN A 186 -7.691 6.087 0.680 1.00 15.00 C ATOM 231 CG GLN A 186 -8.808 6.345 1.684 1.00 15.00 C ATOM 232 CD GLN A 186 -10.052 6.959 1.066 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.221 8.176 1.054 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.927 6.122 0.530 1.00 15.00 N ATOM 0 H GLN A 186 -7.513 8.150 -1.274 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.422 7.666 1.413 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.141 5.816 -0.275 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.116 5.225 1.017 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -9.078 5.404 2.164 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.436 7.007 2.466 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -10.755 5.117 0.558 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.773 6.482 0.089 1.00 15.00 H new ATOM 243 N ARG A 187 -4.348 6.840 0.306 1.00 15.00 N ATOM 244 CA ARG A 187 -3.164 6.182 -0.214 1.00 15.00 C ATOM 245 C ARG A 187 -2.819 4.988 0.665 1.00 15.00 C ATOM 246 O ARG A 187 -2.114 5.113 1.665 1.00 15.00 O ATOM 247 CB ARG A 187 -1.978 7.157 -0.320 1.00 15.00 C ATOM 248 CG ARG A 187 -1.689 7.934 0.958 1.00 15.00 C ATOM 249 CD ARG A 187 -0.587 8.964 0.755 1.00 15.00 C ATOM 250 NE ARG A 187 0.742 8.365 0.613 1.00 15.00 N ATOM 251 CZ ARG A 187 1.782 9.007 0.079 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.615 10.218 -0.437 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.979 8.433 0.038 1.00 15.00 N ATOM 0 H ARG A 187 -4.197 7.374 1.162 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.375 5.830 -1.224 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.086 6.597 -0.600 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.176 7.865 -1.125 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.598 8.435 1.293 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.398 7.241 1.747 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.809 9.554 -0.134 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.580 9.651 1.601 1.00 15.00 H new ATOM 0 HE ARG A 187 0.879 7.408 0.939 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.693 10.655 -0.424 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.408 10.712 -0.846 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.108 7.495 0.417 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.769 8.931 -0.372 1.00 15.00 H new ATOM 267 N TYR A 188 -3.368 3.832 0.325 1.00 15.00 N ATOM 268 CA TYR A 188 -3.129 2.647 1.120 1.00 15.00 C ATOM 269 C TYR A 188 -2.120 1.744 0.439 1.00 15.00 C ATOM 270 O TYR A 188 -2.020 1.692 -0.788 1.00 15.00 O ATOM 271 CB TYR A 188 -4.426 1.901 1.472 1.00 15.00 C ATOM 272 CG TYR A 188 -5.262 1.430 0.308 1.00 15.00 C ATOM 273 CD1 TYR A 188 -6.258 2.236 -0.224 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.082 0.164 -0.231 1.00 15.00 C ATOM 275 CE1 TYR A 188 -7.048 1.797 -1.265 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.871 -0.285 -1.270 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.851 0.535 -1.784 1.00 15.00 C ATOM 278 OH TYR A 188 -7.634 0.085 -2.818 1.00 15.00 O ATOM 0 H TYR A 188 -3.973 3.694 -0.485 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.705 2.971 2.071 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -4.168 1.035 2.081 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -5.040 2.555 2.092 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -6.417 3.223 0.184 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.313 -0.480 0.169 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.817 2.438 -1.671 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.721 -1.274 -1.678 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.916 0.845 -3.369 1.00 15.00 H new ATOM 288 N PHE A 189 -1.394 1.028 1.258 1.00 15.00 N ATOM 289 CA PHE A 189 -0.166 0.387 0.854 1.00 15.00 C ATOM 290 C PHE A 189 -0.303 -1.142 0.784 1.00 15.00 C ATOM 291 O PHE A 189 -0.569 -1.789 1.781 1.00 15.00 O ATOM 292 CB PHE A 189 0.899 0.829 1.874 1.00 15.00 C ATOM 293 CG PHE A 189 1.620 2.097 1.495 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.270 2.801 0.349 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.652 2.582 2.281 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.936 3.960 -0.003 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.322 3.744 1.939 1.00 15.00 C ATOM 298 CZ PHE A 189 2.962 4.434 0.791 1.00 15.00 C ATOM 0 H PHE A 189 -1.640 0.871 2.235 1.00 15.00 H new ATOM 0 HA PHE A 189 0.114 0.684 -0.157 1.00 15.00 H new ATOM 0 HB2 PHE A 189 0.422 0.970 2.844 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.630 0.029 1.991 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.467 2.438 -0.275 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.938 2.046 3.174 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.654 4.495 -0.898 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.122 4.112 2.564 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.483 5.340 0.518 1.00 15.00 H new ATOM 308 N LEU A 190 -0.151 -1.714 -0.411 1.00 15.00 N ATOM 309 CA LEU A 190 -0.102 -3.176 -0.563 1.00 15.00 C ATOM 310 C LEU A 190 1.285 -3.666 -0.906 1.00 15.00 C ATOM 311 O LEU A 190 1.705 -3.539 -2.048 1.00 15.00 O ATOM 312 CB LEU A 190 -1.002 -3.706 -1.678 1.00 15.00 C ATOM 313 CG LEU A 190 -2.427 -4.089 -1.320 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.759 -5.338 -2.123 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.590 -4.347 0.173 1.00 15.00 C ATOM 0 H LEU A 190 -0.060 -1.195 -1.284 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.438 -3.543 0.407 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.046 -2.949 -2.461 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.519 -4.582 -2.110 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.107 -3.271 -1.560 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.778 -5.654 -1.899 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.672 -5.120 -3.187 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.065 -6.136 -1.858 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.624 -4.618 0.385 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -1.932 -5.162 0.475 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.330 -3.446 0.728 1.00 15.00 H new ATOM 327 N ASN A 191 1.985 -4.291 0.018 1.00 15.00 N ATOM 328 CA ASN A 191 3.272 -4.847 -0.342 1.00 15.00 C ATOM 329 C ASN A 191 3.043 -6.270 -0.828 1.00 15.00 C ATOM 330 O ASN A 191 2.821 -7.184 -0.035 1.00 15.00 O ATOM 331 CB ASN A 191 4.275 -4.797 0.822 1.00 15.00 C ATOM 332 CG ASN A 191 4.633 -3.381 1.234 1.00 15.00 C ATOM 333 OD1 ASN A 191 5.637 -2.839 0.783 1.00 15.00 O ATOM 334 ND2 ASN A 191 3.828 -2.768 2.086 1.00 15.00 N ATOM 0 H ASN A 191 1.699 -4.424 0.988 1.00 15.00 H new ATOM 0 HA ASN A 191 3.719 -4.248 -1.135 1.00 15.00 H new ATOM 0 HB2 ASN A 191 3.856 -5.324 1.679 1.00 15.00 H new ATOM 0 HB3 ASN A 191 5.183 -5.327 0.535 1.00 15.00 H new ATOM 0 HD21 ASN A 191 4.034 -1.816 2.387 1.00 15.00 H new ATOM 0 HD22 ASN A 191 3.001 -3.248 2.442 1.00 15.00 H new ATOM 341 N HIS A 192 3.054 -6.420 -2.162 1.00 15.00 N ATOM 342 CA HIS A 192 2.645 -7.659 -2.849 1.00 15.00 C ATOM 343 C HIS A 192 3.644 -8.785 -2.646 1.00 15.00 C ATOM 344 O HIS A 192 3.549 -9.837 -3.274 1.00 15.00 O ATOM 345 CB HIS A 192 2.467 -7.404 -4.351 1.00 15.00 C ATOM 346 CG HIS A 192 1.151 -6.789 -4.717 1.00 15.00 C ATOM 347 ND1 HIS A 192 0.574 -6.936 -5.956 1.00 15.00 N ATOM 348 CD2 HIS A 192 0.301 -6.021 -4.000 1.00 15.00 C ATOM 349 CE1 HIS A 192 -0.570 -6.285 -5.991 1.00 15.00 C ATOM 350 NE2 HIS A 192 -0.763 -5.720 -4.815 1.00 15.00 N ATOM 0 H HIS A 192 3.349 -5.681 -2.800 1.00 15.00 H new ATOM 0 HA HIS A 192 1.696 -7.966 -2.409 1.00 15.00 H new ATOM 0 HB2 HIS A 192 3.269 -6.751 -4.695 1.00 15.00 H new ATOM 0 HB3 HIS A 192 2.575 -8.349 -4.884 1.00 15.00 H new ATOM 0 HD1 HIS A 192 0.971 -7.468 -6.730 1.00 15.00 H new ATOM 0 HD2 HIS A 192 0.434 -5.703 -2.976 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -1.237 -6.224 -6.838 1.00 15.00 H new ATOM 359 N ILE A 193 4.561 -8.573 -1.732 1.00 15.00 N ATOM 360 CA ILE A 193 5.543 -9.570 -1.378 1.00 15.00 C ATOM 361 C ILE A 193 4.965 -10.406 -0.257 1.00 15.00 C ATOM 362 O ILE A 193 5.020 -11.635 -0.271 1.00 15.00 O ATOM 363 CB ILE A 193 6.832 -8.893 -0.869 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.898 -7.453 -1.386 1.00 15.00 C ATOM 365 CG2 ILE A 193 8.058 -9.678 -1.305 1.00 15.00 C ATOM 366 CD1 ILE A 193 7.759 -6.544 -0.545 1.00 15.00 C ATOM 0 H ILE A 193 4.647 -7.700 -1.211 1.00 15.00 H new ATOM 0 HA ILE A 193 5.782 -10.179 -2.250 1.00 15.00 H new ATOM 0 HB ILE A 193 6.816 -8.876 0.221 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.282 -7.460 -2.406 1.00 15.00 H new ATOM 0 HG13 ILE A 193 5.888 -7.045 -1.428 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.957 -9.184 -0.936 1.00 15.00 H new ATOM 0 HG22 ILE A 193 8.007 -10.688 -0.899 1.00 15.00 H new ATOM 0 HG23 ILE A 193 8.091 -9.726 -2.393 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.757 -5.542 -0.973 1.00 15.00 H new ATOM 0 HD12 ILE A 193 7.364 -6.505 0.470 1.00 15.00 H new ATOM 0 HD13 ILE A 193 8.779 -6.927 -0.523 1.00 15.00 H new ATOM 378 N ASP A 194 4.409 -9.704 0.718 1.00 15.00 N ATOM 379 CA ASP A 194 3.756 -10.330 1.851 1.00 15.00 C ATOM 380 C ASP A 194 2.233 -10.332 1.681 1.00 15.00 C ATOM 381 O ASP A 194 1.524 -11.025 2.408 1.00 15.00 O ATOM 382 CB ASP A 194 4.145 -9.597 3.132 1.00 15.00 C ATOM 383 CG ASP A 194 3.782 -10.388 4.374 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.467 -11.388 4.664 1.00 15.00 O ATOM 385 OD2 ASP A 194 2.810 -10.017 5.061 1.00 15.00 O1- ATOM 0 H ASP A 194 4.399 -8.684 0.744 1.00 15.00 H new ATOM 0 HA ASP A 194 4.085 -11.367 1.912 1.00 15.00 H new ATOM 0 HB2 ASP A 194 5.218 -9.403 3.127 1.00 15.00 H new ATOM 0 HB3 ASP A 194 3.646 -8.628 3.161 1.00 15.00 H new ATOM 390 N GLN A 195 1.746 -9.518 0.731 1.00 15.00 N ATOM 391 CA GLN A 195 0.304 -9.292 0.546 1.00 15.00 C ATOM 392 C GLN A 195 -0.249 -8.636 1.804 1.00 15.00 C ATOM 393 O GLN A 195 -1.418 -8.797 2.158 1.00 15.00 O ATOM 394 CB GLN A 195 -0.426 -10.612 0.267 1.00 15.00 C ATOM 395 CG GLN A 195 -1.657 -10.445 -0.607 1.00 15.00 C ATOM 396 CD GLN A 195 -1.295 -10.145 -2.050 1.00 15.00 C ATOM 397 OE1 GLN A 195 -1.995 -9.403 -2.738 1.00 15.00 O ATOM 398 NE2 GLN A 195 -0.212 -10.743 -2.526 1.00 15.00 N ATOM 0 H GLN A 195 2.334 -9.003 0.076 1.00 15.00 H new ATOM 0 HA GLN A 195 0.147 -8.641 -0.314 1.00 15.00 H new ATOM 0 HB2 GLN A 195 0.263 -11.305 -0.216 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -0.720 -11.064 1.214 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.257 -11.354 -0.565 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.274 -9.638 -0.213 1.00 15.00 H new ATOM 0 HE21 GLN A 195 0.342 -11.351 -1.923 1.00 15.00 H new ATOM 0 HE22 GLN A 195 0.068 -10.595 -3.496 1.00 15.00 H new ATOM 407 N THR A 196 0.602 -7.842 2.438 1.00 15.00 N ATOM 408 CA THR A 196 0.278 -7.236 3.715 1.00 15.00 C ATOM 409 C THR A 196 -0.391 -5.880 3.514 1.00 15.00 C ATOM 410 O THR A 196 -0.085 -5.154 2.560 1.00 15.00 O ATOM 411 CB THR A 196 1.545 -7.075 4.593 1.00 15.00 C ATOM 412 OG1 THR A 196 1.197 -6.576 5.890 1.00 15.00 O ATOM 413 CG2 THR A 196 2.554 -6.137 3.944 1.00 15.00 C ATOM 0 H THR A 196 1.528 -7.603 2.083 1.00 15.00 H new ATOM 0 HA THR A 196 -0.417 -7.900 4.230 1.00 15.00 H new ATOM 0 HB THR A 196 2.001 -8.060 4.693 1.00 15.00 H new ATOM 0 HG1 THR A 196 2.008 -6.482 6.433 1.00 15.00 H new ATOM 0 HG21 THR A 196 3.431 -6.046 4.585 1.00 15.00 H new ATOM 0 HG22 THR A 196 2.853 -6.538 2.975 1.00 15.00 H new ATOM 0 HG23 THR A 196 2.102 -5.155 3.806 1.00 15.00 H new ATOM 421 N THR A 197 -1.316 -5.563 4.407 1.00 15.00 N ATOM 422 CA THR A 197 -2.064 -4.330 4.335 1.00 15.00 C ATOM 423 C THR A 197 -1.401 -3.244 5.180 1.00 15.00 C ATOM 424 O THR A 197 -1.380 -3.306 6.409 1.00 15.00 O ATOM 425 CB THR A 197 -3.517 -4.556 4.783 1.00 15.00 C ATOM 426 OG1 THR A 197 -3.540 -5.410 5.936 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.330 -5.185 3.661 1.00 15.00 C ATOM 0 H THR A 197 -1.565 -6.156 5.199 1.00 15.00 H new ATOM 0 HA THR A 197 -2.072 -3.994 3.298 1.00 15.00 H new ATOM 0 HB THR A 197 -3.959 -3.592 5.035 1.00 15.00 H new ATOM 0 HG1 THR A 197 -2.864 -5.110 6.579 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.356 -5.338 3.996 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.326 -4.524 2.794 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.891 -6.145 3.388 1.00 15.00 H new ATOM 435 N THR A 198 -0.842 -2.267 4.497 1.00 15.00 N ATOM 436 CA THR A 198 -0.096 -1.198 5.124 1.00 15.00 C ATOM 437 C THR A 198 -0.867 0.126 5.033 1.00 15.00 C ATOM 438 O THR A 198 -1.443 0.440 3.991 1.00 15.00 O ATOM 439 CB THR A 198 1.285 -1.057 4.433 1.00 15.00 C ATOM 440 OG1 THR A 198 1.942 -2.334 4.418 1.00 15.00 O ATOM 441 CG2 THR A 198 2.168 -0.046 5.151 1.00 15.00 C ATOM 0 H THR A 198 -0.894 -2.193 3.481 1.00 15.00 H new ATOM 0 HA THR A 198 0.047 -1.439 6.177 1.00 15.00 H new ATOM 0 HB THR A 198 1.120 -0.702 3.416 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.913 -2.203 4.446 1.00 15.00 H new ATOM 0 HG21 THR A 198 3.128 0.027 4.639 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.681 0.929 5.149 1.00 15.00 H new ATOM 0 HG23 THR A 198 2.329 -0.369 6.180 1.00 15.00 H new ATOM 449 N TRP A 199 -0.906 0.881 6.127 1.00 15.00 N ATOM 450 CA TRP A 199 -1.499 2.215 6.107 1.00 15.00 C ATOM 451 C TRP A 199 -0.442 3.276 6.387 1.00 15.00 C ATOM 452 O TRP A 199 -0.626 4.449 6.069 1.00 15.00 O ATOM 453 CB TRP A 199 -2.634 2.351 7.129 1.00 15.00 C ATOM 454 CG TRP A 199 -3.954 1.807 6.669 1.00 15.00 C ATOM 455 CD1 TRP A 199 -4.548 0.645 7.070 1.00 15.00 C ATOM 456 CD2 TRP A 199 -4.861 2.417 5.734 1.00 15.00 C ATOM 457 NE1 TRP A 199 -5.758 0.495 6.449 1.00 15.00 N ATOM 458 CE2 TRP A 199 -5.973 1.563 5.624 1.00 15.00 C ATOM 459 CE3 TRP A 199 -4.842 3.597 4.977 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.054 1.849 4.798 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -5.923 3.878 4.153 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.013 3.004 4.073 1.00 15.00 C ATOM 0 H TRP A 199 -0.537 0.595 7.034 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.914 2.363 5.110 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.344 1.838 8.046 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.757 3.405 7.379 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.124 -0.055 7.775 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.397 -0.289 6.581 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.003 4.274 5.034 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.898 1.179 4.732 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.923 4.784 3.565 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.840 3.249 3.423 1.00 15.00 H new ATOM 473 N GLN A 200 0.659 2.863 7.007 1.00 15.00 N ATOM 474 CA GLN A 200 1.725 3.790 7.350 1.00 15.00 C ATOM 475 C GLN A 200 3.085 3.092 7.348 1.00 15.00 C ATOM 476 O GLN A 200 3.369 2.266 8.213 1.00 15.00 O ATOM 477 CB GLN A 200 1.447 4.439 8.716 1.00 15.00 C ATOM 478 CG GLN A 200 1.246 3.441 9.849 1.00 15.00 C ATOM 479 CD GLN A 200 0.848 4.097 11.155 1.00 15.00 C ATOM 480 OE1 GLN A 200 -0.338 4.245 11.452 1.00 15.00 O ATOM 481 NE2 GLN A 200 1.831 4.500 11.943 1.00 15.00 N ATOM 0 H GLN A 200 0.833 1.896 7.280 1.00 15.00 H new ATOM 0 HA GLN A 200 1.753 4.573 6.592 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.278 5.097 8.969 1.00 15.00 H new ATOM 0 HB3 GLN A 200 0.558 5.064 8.635 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.478 2.723 9.561 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.168 2.879 9.998 1.00 15.00 H new ATOM 0 HE21 GLN A 200 2.801 4.359 11.661 1.00 15.00 H new ATOM 0 HE22 GLN A 200 1.619 4.952 12.833 1.00 15.00 H new ATOM 490 N ASP A 201 3.887 3.408 6.330 1.00 15.00 N ATOM 491 CA ASP A 201 5.281 2.950 6.221 1.00 15.00 C ATOM 492 C ASP A 201 5.416 1.425 6.222 1.00 15.00 C ATOM 493 O ASP A 201 5.309 0.761 7.253 1.00 15.00 O ATOM 494 CB ASP A 201 6.140 3.566 7.331 1.00 15.00 C ATOM 495 CG ASP A 201 7.595 3.145 7.249 1.00 15.00 C ATOM 496 OD1 ASP A 201 8.055 2.786 6.147 1.00 15.00 O ATOM 497 OD2 ASP A 201 8.286 3.188 8.288 1.00 15.00 O1- ATOM 0 H ASP A 201 3.589 3.993 5.550 1.00 15.00 H new ATOM 0 HA ASP A 201 5.643 3.293 5.252 1.00 15.00 H new ATOM 0 HB2 ASP A 201 6.077 4.653 7.273 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.736 3.275 8.301 1.00 15.00 H new ATOM 502 N PRO A 202 5.661 0.870 5.028 1.00 15.00 N ATOM 503 CA PRO A 202 5.915 -0.568 4.822 1.00 15.00 C ATOM 504 C PRO A 202 7.137 -1.064 5.594 1.00 15.00 C ATOM 505 O PRO A 202 7.365 -2.266 5.719 1.00 15.00 O ATOM 506 CB PRO A 202 6.168 -0.663 3.310 1.00 15.00 C ATOM 507 CG PRO A 202 5.470 0.516 2.752 1.00 15.00 C ATOM 508 CD PRO A 202 5.693 1.611 3.760 1.00 15.00 C ATOM 0 HA PRO A 202 5.088 -1.183 5.177 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.234 -0.640 3.082 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.774 -1.592 2.898 1.00 15.00 H new ATOM 0 HG2 PRO A 202 5.873 0.789 1.777 1.00 15.00 H new ATOM 0 HG3 PRO A 202 4.407 0.317 2.613 1.00 15.00 H new ATOM 0 HD2 PRO A 202 6.646 2.118 3.608 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.915 2.373 3.713 1.00 15.00 H new ATOM 516 N ARG A 203 7.947 -0.126 6.068 1.00 15.00 N ATOM 517 CA ARG A 203 9.174 -0.453 6.781 1.00 15.00 C ATOM 518 C ARG A 203 8.919 -0.713 8.260 1.00 15.00 C ATOM 519 O ARG A 203 9.787 -1.240 8.953 1.00 15.00 O ATOM 520 CB ARG A 203 10.205 0.665 6.618 1.00 15.00 C ATOM 521 CG ARG A 203 11.079 0.524 5.380 1.00 15.00 C ATOM 522 CD ARG A 203 10.262 0.290 4.115 1.00 15.00 C ATOM 523 NE ARG A 203 11.133 -0.022 2.983 1.00 15.00 N ATOM 524 CZ ARG A 203 11.292 -1.246 2.473 1.00 15.00 C ATOM 525 NH1 ARG A 203 10.600 -2.274 2.954 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 12.149 -1.444 1.480 1.00 15.00 N ATOM 0 H ARG A 203 7.774 0.874 5.970 1.00 15.00 H new ATOM 0 HA ARG A 203 9.567 -1.371 6.343 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.685 1.622 6.576 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.844 0.688 7.501 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.681 1.425 5.259 1.00 15.00 H new ATOM 0 HG3 ARG A 203 11.772 -0.306 5.520 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.561 -0.529 4.276 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.670 1.177 3.890 1.00 15.00 H new ATOM 0 HE ARG A 203 11.653 0.744 2.555 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.941 -2.132 3.719 1.00 15.00 H new ATOM 0 HH12 ARG A 203 10.728 -3.205 2.558 1.00 15.00 H new ATOM 0 HH21 ARG A 203 12.686 -0.662 1.106 1.00 15.00 H new ATOM 0 HH22 ARG A 203 12.271 -2.379 1.090 1.00 15.00 H new ATOM 540 N LYS A 204 7.744 -0.325 8.750 1.00 15.00 N ATOM 541 CA LYS A 204 7.433 -0.470 10.171 1.00 15.00 C ATOM 542 C LYS A 204 7.303 -1.933 10.580 1.00 15.00 C ATOM 543 O LYS A 204 7.429 -2.255 11.761 1.00 15.00 O ATOM 544 CB LYS A 204 6.157 0.286 10.543 1.00 15.00 C ATOM 545 CG LYS A 204 6.305 1.799 10.490 1.00 15.00 C ATOM 546 CD LYS A 204 5.125 2.502 11.143 1.00 15.00 C ATOM 547 CE LYS A 204 5.011 2.149 12.621 1.00 15.00 C ATOM 548 NZ LYS A 204 6.206 2.576 13.397 1.00 15.00 N1+ ATOM 0 H LYS A 204 6.998 0.088 8.191 1.00 15.00 H new ATOM 0 HA LYS A 204 8.271 -0.036 10.717 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.357 -0.016 9.868 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.853 -0.005 11.548 1.00 15.00 H new ATOM 0 HG2 LYS A 204 7.227 2.092 10.992 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.391 2.120 9.452 1.00 15.00 H new ATOM 0 HD2 LYS A 204 5.237 3.581 11.033 1.00 15.00 H new ATOM 0 HD3 LYS A 204 4.205 2.223 10.630 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.122 2.622 13.038 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.878 1.072 12.726 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 6.009 2.487 14.414 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 7.016 1.973 13.147 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 6.429 3.567 13.173 1.00 15.00 H new ATOM 562 N ALA A 205 7.027 -2.794 9.600 1.00 15.00 N ATOM 563 CA ALA A 205 6.930 -4.241 9.815 1.00 15.00 C ATOM 564 C ALA A 205 6.097 -4.586 11.050 1.00 15.00 C ATOM 565 O ALA A 205 6.685 -4.931 12.100 1.00 15.00 O ATOM 566 CB ALA A 205 8.319 -4.854 9.920 1.00 15.00 C ATOM 567 OXT ALA A 205 4.856 -4.507 10.970 1.00 15.00 O ATOM 0 H ALA A 205 6.864 -2.509 8.634 1.00 15.00 H new ATOM 0 HA ALA A 205 6.417 -4.665 8.952 1.00 15.00 H new ATOM 0 HB1 ALA A 205 8.231 -5.929 10.080 1.00 15.00 H new ATOM 0 HB2 ALA A 205 8.870 -4.668 8.998 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.852 -4.405 10.758 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -0.511 -0.021 -10.319 1.00 15.00 N ATOM 575 CA SER B 201 -0.948 -0.921 -11.405 1.00 15.00 C ATOM 576 C SER B 201 -2.172 -1.747 -11.005 1.00 15.00 C ATOM 577 O SER B 201 -2.905 -2.227 -11.873 1.00 15.00 O ATOM 578 CB SER B 201 0.196 -1.852 -11.806 1.00 15.00 C ATOM 579 OG SER B 201 1.321 -1.112 -12.248 1.00 15.00 O ATOM 0 HA SER B 201 -1.230 -0.298 -12.254 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.477 -2.476 -10.957 1.00 15.00 H new ATOM 0 HB3 SER B 201 -0.137 -2.523 -12.598 1.00 15.00 H new ATOM 0 HG SER B 201 1.292 -0.211 -11.863 1.00 15.00 H new ATOM 587 N THR B 202 -2.389 -1.931 -9.705 1.00 15.00 N ATOM 588 CA THR B 202 -3.478 -2.778 -9.239 1.00 15.00 C ATOM 589 C THR B 202 -4.228 -2.126 -8.081 1.00 15.00 C ATOM 590 O THR B 202 -3.666 -1.918 -7.007 1.00 15.00 O ATOM 591 CB THR B 202 -2.941 -4.145 -8.773 1.00 15.00 C ATOM 592 OG1 THR B 202 -1.863 -4.561 -9.622 1.00 15.00 O ATOM 593 CG2 THR B 202 -4.041 -5.196 -8.795 1.00 15.00 C ATOM 0 H THR B 202 -1.830 -1.509 -8.964 1.00 15.00 H new ATOM 0 HA THR B 202 -4.162 -2.916 -10.077 1.00 15.00 H new ATOM 0 HB THR B 202 -2.581 -4.040 -7.750 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.015 -4.230 -9.260 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.637 -6.152 -8.462 1.00 15.00 H new ATOM 0 HG22 THR B 202 -4.849 -4.891 -8.129 1.00 15.00 H new ATOM 0 HG23 THR B 202 -4.426 -5.298 -9.810 1.00 15.00 H new ATOM 601 N TYR B 203 -5.495 -1.806 -8.296 1.00 15.00 N ATOM 602 CA TYR B 203 -6.315 -1.223 -7.246 1.00 15.00 C ATOM 603 C TYR B 203 -7.371 -2.220 -6.773 1.00 15.00 C ATOM 604 O TYR B 203 -8.302 -2.549 -7.513 1.00 15.00 O ATOM 605 CB TYR B 203 -6.986 0.065 -7.741 1.00 15.00 C ATOM 606 CG TYR B 203 -7.813 0.766 -6.682 1.00 15.00 C ATOM 607 CD1 TYR B 203 -9.161 0.470 -6.512 1.00 15.00 C ATOM 608 CD2 TYR B 203 -7.244 1.721 -5.852 1.00 15.00 C ATOM 609 CE1 TYR B 203 -9.915 1.101 -5.542 1.00 15.00 C ATOM 610 CE2 TYR B 203 -7.993 2.356 -4.882 1.00 15.00 C ATOM 611 CZ TYR B 203 -9.327 2.042 -4.731 1.00 15.00 C ATOM 612 OH TYR B 203 -10.074 2.677 -3.766 1.00 15.00 O ATOM 0 H TYR B 203 -5.976 -1.940 -9.185 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.668 -0.978 -6.404 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.218 0.749 -8.101 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.626 -0.172 -8.591 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -9.627 -0.267 -7.150 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -6.200 1.971 -5.967 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -10.960 0.857 -5.422 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -7.535 3.097 -4.243 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.387 2.020 -3.110 1.00 15.00 H new ATOM 622 N PRO B 204 -7.215 -2.748 -5.548 1.00 15.00 N ATOM 623 CA PRO B 204 -8.211 -3.625 -4.931 1.00 15.00 C ATOM 624 C PRO B 204 -9.312 -2.825 -4.227 1.00 15.00 C ATOM 625 O PRO B 204 -10.084 -2.116 -4.871 1.00 15.00 O ATOM 626 CB PRO B 204 -7.373 -4.404 -3.919 1.00 15.00 C ATOM 627 CG PRO B 204 -6.327 -3.431 -3.481 1.00 15.00 C ATOM 628 CD PRO B 204 -6.037 -2.554 -4.674 1.00 15.00 C ATOM 0 HA PRO B 204 -8.736 -4.253 -5.651 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.978 -4.743 -3.078 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.928 -5.291 -4.370 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.678 -2.836 -2.638 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.427 -3.950 -3.152 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.921 -1.510 -4.384 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -5.115 -2.850 -5.174 1.00 15.00 H new ATOM 636 N HIS B 205 -9.376 -2.954 -2.907 1.00 15.00 N ATOM 637 CA HIS B 205 -10.268 -2.152 -2.084 1.00 15.00 C ATOM 638 C HIS B 205 -9.530 -1.763 -0.815 1.00 15.00 C ATOM 639 O HIS B 205 -8.786 -2.570 -0.259 1.00 15.00 O ATOM 640 CB HIS B 205 -11.545 -2.934 -1.743 1.00 15.00 C ATOM 641 CG HIS B 205 -12.531 -2.156 -0.916 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.294 -1.128 -1.423 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.870 -2.260 0.392 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.058 -0.633 -0.467 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.823 -1.303 0.646 1.00 15.00 N ATOM 0 H HIS B 205 -8.810 -3.618 -2.379 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.566 -1.257 -2.631 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -12.028 -3.245 -2.670 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.271 -3.842 -1.206 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.466 -2.965 1.103 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.757 0.183 -0.577 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.274 -1.138 1.546 1.00 15.00 H new HETATM 654 N SEP B 206 -9.723 -0.531 -0.375 1.00 15.00 N HETATM 655 CA SEP B 206 -9.076 -0.029 0.826 1.00 15.00 C HETATM 656 CB SEP B 206 -9.536 1.409 1.070 1.00 15.00 C HETATM 657 OG SEP B 206 -10.932 1.536 0.868 1.00 15.00 O HETATM 658 C SEP B 206 -9.365 -0.939 2.031 1.00 15.00 C HETATM 659 O SEP B 206 -10.508 -1.346 2.252 1.00 15.00 O HETATM 660 P SEP B 206 -11.590 2.204 -0.461 1.00 15.00 P HETATM 661 O1P SEP B 206 -13.042 2.254 -0.277 1.00 15.00 O HETATM 662 O2P SEP B 206 -11.056 3.561 -0.618 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.244 1.375 -1.626 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.283 1.708 2.087 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -9.005 2.084 0.398 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.994 -0.032 0.690 1.00 15.00 H new HETATM 0 H SEP B 206 -10.365 0.066 -0.896 1.00 15.00 H new ATOM 668 N PRO B 207 -8.313 -1.279 2.813 1.00 15.00 N ATOM 669 CA PRO B 207 -8.394 -2.248 3.924 1.00 15.00 C ATOM 670 C PRO B 207 -9.487 -1.946 4.949 1.00 15.00 C ATOM 671 O PRO B 207 -9.894 -2.831 5.703 1.00 15.00 O ATOM 672 CB PRO B 207 -7.008 -2.163 4.577 1.00 15.00 C ATOM 673 CG PRO B 207 -6.116 -1.697 3.484 1.00 15.00 C ATOM 674 CD PRO B 207 -6.947 -0.759 2.652 1.00 15.00 C ATOM 0 HA PRO B 207 -8.658 -3.237 3.550 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.006 -1.468 5.416 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.691 -3.131 4.964 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.237 -1.191 3.885 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.757 -2.536 2.888 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.865 0.270 3.003 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.635 -0.765 1.608 1.00 15.00 H new ATOM 682 N THR B 208 -9.945 -0.707 4.995 1.00 15.00 N ATOM 683 CA THR B 208 -11.029 -0.336 5.882 1.00 15.00 C ATOM 684 C THR B 208 -12.054 0.498 5.126 1.00 15.00 C ATOM 685 O THR B 208 -11.748 1.075 4.079 1.00 15.00 O ATOM 686 CB THR B 208 -10.528 0.442 7.125 1.00 15.00 C ATOM 687 OG1 THR B 208 -11.600 0.620 8.065 1.00 15.00 O ATOM 688 CG2 THR B 208 -9.962 1.802 6.737 1.00 15.00 C ATOM 0 H THR B 208 -9.581 0.058 4.427 1.00 15.00 H new ATOM 0 HA THR B 208 -11.491 -1.257 6.238 1.00 15.00 H new ATOM 0 HB THR B 208 -9.732 -0.145 7.584 1.00 15.00 H new ATOM 0 HG1 THR B 208 -11.271 1.111 8.847 1.00 15.00 H new ATOM 0 HG21 THR B 208 -9.619 2.322 7.632 1.00 15.00 H new ATOM 0 HG22 THR B 208 -9.124 1.666 6.053 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.737 2.393 6.248 1.00 15.00 H new ATOM 696 N SER B 209 -13.270 0.539 5.638 1.00 15.00 N ATOM 697 CA SER B 209 -14.325 1.329 5.034 1.00 15.00 C ATOM 698 C SER B 209 -15.155 2.000 6.120 1.00 15.00 C ATOM 699 O SER B 209 -14.935 3.203 6.373 1.00 15.00 O ATOM 700 CB SER B 209 -15.196 0.454 4.130 1.00 15.00 C ATOM 701 OG SER B 209 -14.410 -0.150 3.110 1.00 15.00 O ATOM 702 OXT SER B 209 -15.987 1.317 6.752 1.00 15.00 O ATOM 0 H SER B 209 -13.552 0.031 6.476 1.00 15.00 H new ATOM 0 HA SER B 209 -13.880 2.107 4.414 1.00 15.00 H new ATOM 0 HB2 SER B 209 -15.686 -0.318 4.724 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.984 1.058 3.680 1.00 15.00 H new ATOM 0 HG SER B 209 -14.084 -1.021 3.420 1.00 15.00 H new TER 708 SER B 209