USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 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 191 ASN : amide:sc= 0.64 K(o=1.9,f=-5.2!) USER MOD Set 1.2: A 198 THR OG1 : rot 128:sc= 1.24 USER MOD Set 2.1: A 188 TYR OH : rot -27:sc= 0.98 USER MOD Set 2.2: B 203 TYR OH : rot -103:sc= 0.594 USER MOD Set 3.1: A 184 SER OG : rot -137:sc= 0.956 USER MOD Set 3.2: A 186 GLN : amide:sc= 0.603 K(o=1.6,f=-0.31) USER MOD Single : A 179 MET CE :methyl -163:sc= -0.211 (180deg=-0.623) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot 170:sc= -1.96! USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -1.29! C(o=-1.3!,f=-6.6!) USER MOD Single : A 195 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.86) USER MOD Single : A 196 THR OG1 : rot 108:sc= 1.28 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0665 USER MOD Single : A 200 GLN : amide:sc= -0.0052 K(o=-0.0052,f=-0.91) USER MOD Single : A 204 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0379) USER MOD Single : B 201 SER OG : rot -34:sc= 0.111 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0.132 USER MOD Single : B 205 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.352 2.145 -2.731 1.00 15.00 N ATOM 2 CA ASP A 170 14.595 0.940 -2.313 1.00 15.00 C ATOM 3 C ASP A 170 13.985 1.137 -0.930 1.00 15.00 C ATOM 4 O ASP A 170 12.940 0.575 -0.621 1.00 15.00 O ATOM 5 CB ASP A 170 15.501 -0.295 -2.300 1.00 15.00 C ATOM 6 CG ASP A 170 16.096 -0.604 -3.658 1.00 15.00 C ATOM 7 OD1 ASP A 170 15.451 -1.317 -4.446 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 17.222 -0.133 -3.936 1.00 15.00 O ATOM 0 HA ASP A 170 13.794 0.785 -3.036 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.307 -0.141 -1.583 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.928 -1.156 -1.956 1.00 15.00 H new ATOM 15 N VAL A 171 14.667 1.897 -0.079 1.00 15.00 N ATOM 16 CA VAL A 171 14.151 2.198 1.253 1.00 15.00 C ATOM 17 C VAL A 171 13.107 3.321 1.224 1.00 15.00 C ATOM 18 O VAL A 171 12.026 3.168 1.792 1.00 15.00 O ATOM 19 CB VAL A 171 15.289 2.558 2.233 1.00 15.00 C ATOM 20 CG1 VAL A 171 14.739 2.906 3.611 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.282 1.413 2.330 1.00 15.00 C ATOM 0 H VAL A 171 15.574 2.314 -0.286 1.00 15.00 H new ATOM 0 HA VAL A 171 13.662 1.291 1.608 1.00 15.00 H new ATOM 0 HB VAL A 171 15.804 3.438 1.846 1.00 15.00 H new ATOM 0 HG11 VAL A 171 15.563 3.155 4.279 1.00 15.00 H new ATOM 0 HG12 VAL A 171 14.067 3.760 3.529 1.00 15.00 H new ATOM 0 HG13 VAL A 171 14.193 2.052 4.011 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.079 1.680 3.024 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.772 0.519 2.689 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.708 1.217 1.346 1.00 15.00 H new ATOM 31 N PRO A 172 13.401 4.474 0.573 1.00 15.00 N ATOM 32 CA PRO A 172 12.428 5.568 0.447 1.00 15.00 C ATOM 33 C PRO A 172 11.144 5.136 -0.256 1.00 15.00 C ATOM 34 O PRO A 172 10.096 5.754 -0.087 1.00 15.00 O ATOM 35 CB PRO A 172 13.165 6.622 -0.380 1.00 15.00 C ATOM 36 CG PRO A 172 14.607 6.326 -0.164 1.00 15.00 C ATOM 37 CD PRO A 172 14.697 4.835 -0.034 1.00 15.00 C ATOM 0 HA PRO A 172 12.105 5.929 1.424 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.900 6.555 -1.435 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.914 7.631 -0.052 1.00 15.00 H new ATOM 0 HG2 PRO A 172 15.210 6.684 -0.999 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.979 6.821 0.733 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.837 4.354 -1.002 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.535 4.535 0.596 1.00 15.00 H new ATOM 45 N LEU A 173 11.243 4.093 -1.068 1.00 15.00 N ATOM 46 CA LEU A 173 10.079 3.501 -1.703 1.00 15.00 C ATOM 47 C LEU A 173 10.332 2.009 -1.905 1.00 15.00 C ATOM 48 O LEU A 173 11.076 1.618 -2.805 1.00 15.00 O ATOM 49 CB LEU A 173 9.771 4.200 -3.040 1.00 15.00 C ATOM 50 CG LEU A 173 8.314 4.119 -3.526 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.952 2.711 -3.975 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.361 4.589 -2.434 1.00 15.00 C ATOM 0 H LEU A 173 12.125 3.638 -1.302 1.00 15.00 H new ATOM 0 HA LEU A 173 9.207 3.632 -1.063 1.00 15.00 H new ATOM 0 HB2 LEU A 173 10.044 5.251 -2.948 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.413 3.769 -3.808 1.00 15.00 H new ATOM 0 HG LEU A 173 8.216 4.779 -4.388 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.915 2.692 -4.312 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.605 2.411 -4.794 1.00 15.00 H new ATOM 0 HD13 LEU A 173 8.076 2.020 -3.141 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.334 4.525 -2.795 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.476 3.957 -1.554 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.590 5.622 -2.171 1.00 15.00 H new ATOM 64 N PRO A 174 9.772 1.170 -1.017 1.00 15.00 N ATOM 65 CA PRO A 174 9.918 -0.292 -1.093 1.00 15.00 C ATOM 66 C PRO A 174 9.320 -0.857 -2.384 1.00 15.00 C ATOM 67 O PRO A 174 8.295 -0.378 -2.868 1.00 15.00 O ATOM 68 CB PRO A 174 9.156 -0.793 0.143 1.00 15.00 C ATOM 69 CG PRO A 174 9.046 0.387 1.043 1.00 15.00 C ATOM 70 CD PRO A 174 8.971 1.580 0.144 1.00 15.00 C ATOM 0 HA PRO A 174 10.961 -0.608 -1.107 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.171 -1.173 -0.129 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.689 -1.610 0.629 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.160 0.316 1.674 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.907 0.453 1.709 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.943 1.810 -0.136 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.379 2.471 0.621 1.00 15.00 H new ATOM 78 N ALA A 175 9.933 -1.914 -2.912 1.00 15.00 N ATOM 79 CA ALA A 175 9.631 -2.375 -4.263 1.00 15.00 C ATOM 80 C ALA A 175 8.497 -3.395 -4.294 1.00 15.00 C ATOM 81 O ALA A 175 7.746 -3.460 -5.268 1.00 15.00 O ATOM 82 CB ALA A 175 10.880 -2.964 -4.902 1.00 15.00 C ATOM 0 H ALA A 175 10.640 -2.465 -2.426 1.00 15.00 H new ATOM 0 HA ALA A 175 9.297 -1.508 -4.832 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.646 -3.306 -5.910 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.659 -2.203 -4.948 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.231 -3.806 -4.306 1.00 15.00 H new ATOM 88 N GLY A 176 8.349 -4.173 -3.228 1.00 15.00 N ATOM 89 CA GLY A 176 7.281 -5.164 -3.183 1.00 15.00 C ATOM 90 C GLY A 176 5.946 -4.552 -2.803 1.00 15.00 C ATOM 91 O GLY A 176 4.971 -5.269 -2.576 1.00 15.00 O ATOM 0 H GLY A 176 8.942 -4.139 -2.399 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.194 -5.646 -4.157 1.00 15.00 H new ATOM 0 HA3 GLY A 176 7.540 -5.942 -2.465 1.00 15.00 H new ATOM 95 N TRP A 177 5.904 -3.226 -2.751 1.00 15.00 N ATOM 96 CA TRP A 177 4.738 -2.506 -2.265 1.00 15.00 C ATOM 97 C TRP A 177 4.091 -1.699 -3.395 1.00 15.00 C ATOM 98 O TRP A 177 4.744 -0.883 -4.047 1.00 15.00 O ATOM 99 CB TRP A 177 5.146 -1.593 -1.097 1.00 15.00 C ATOM 100 CG TRP A 177 5.826 -2.330 0.032 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.994 -3.035 -0.038 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.393 -2.425 1.395 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.306 -3.567 1.185 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.343 -3.208 2.082 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.299 -1.927 2.102 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.225 -3.502 3.437 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.184 -2.217 3.446 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.144 -2.998 4.100 1.00 15.00 C ATOM 0 H TRP A 177 6.674 -2.624 -3.043 1.00 15.00 H new ATOM 0 HA TRP A 177 3.999 -3.223 -1.907 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.815 -0.817 -1.469 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.259 -1.091 -0.711 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.588 -3.156 -0.932 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.125 -4.139 1.391 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.553 -1.324 1.605 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.962 -4.107 3.945 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.340 -1.836 4.002 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.027 -3.206 5.153 1.00 15.00 H new ATOM 119 N GLU A 178 2.811 -1.956 -3.624 1.00 15.00 N ATOM 120 CA GLU A 178 2.040 -1.296 -4.669 1.00 15.00 C ATOM 121 C GLU A 178 1.316 -0.082 -4.089 1.00 15.00 C ATOM 122 O GLU A 178 0.689 -0.175 -3.031 1.00 15.00 O ATOM 123 CB GLU A 178 1.038 -2.298 -5.268 1.00 15.00 C ATOM 124 CG GLU A 178 0.235 -1.767 -6.448 1.00 15.00 C ATOM 125 CD GLU A 178 -0.329 -2.887 -7.301 1.00 15.00 C ATOM 126 OE1 GLU A 178 -1.181 -3.647 -6.801 1.00 15.00 O ATOM 127 OE2 GLU A 178 0.103 -3.035 -8.463 1.00 15.00 O1- ATOM 0 H GLU A 178 2.273 -2.635 -3.085 1.00 15.00 H new ATOM 0 HA GLU A 178 2.706 -0.950 -5.460 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.581 -3.188 -5.587 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.346 -2.610 -4.486 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.581 -1.145 -6.081 1.00 15.00 H new ATOM 0 HG3 GLU A 178 0.871 -1.129 -7.062 1.00 15.00 H new ATOM 134 N MET A 179 1.388 1.044 -4.793 1.00 15.00 N ATOM 135 CA MET A 179 0.825 2.295 -4.289 1.00 15.00 C ATOM 136 C MET A 179 -0.625 2.457 -4.715 1.00 15.00 C ATOM 137 O MET A 179 -0.913 2.645 -5.900 1.00 15.00 O ATOM 138 CB MET A 179 1.598 3.514 -4.806 1.00 15.00 C ATOM 139 CG MET A 179 3.098 3.470 -4.599 1.00 15.00 C ATOM 140 SD MET A 179 3.585 3.669 -2.877 1.00 15.00 S ATOM 141 CE MET A 179 3.168 5.392 -2.606 1.00 15.00 C ATOM 0 H MET A 179 1.828 1.117 -5.710 1.00 15.00 H new ATOM 0 HA MET A 179 0.898 2.243 -3.203 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.399 3.623 -5.872 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.207 4.405 -4.315 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.481 2.520 -4.970 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.563 4.256 -5.194 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.674 5.752 -1.710 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.487 5.983 -3.465 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.090 5.490 -2.478 1.00 15.00 H new ATOM 151 N ALA A 180 -1.530 2.378 -3.756 1.00 15.00 N ATOM 152 CA ALA A 180 -2.923 2.703 -4.004 1.00 15.00 C ATOM 153 C ALA A 180 -3.254 4.034 -3.343 1.00 15.00 C ATOM 154 O ALA A 180 -3.520 4.096 -2.140 1.00 15.00 O ATOM 155 CB ALA A 180 -3.839 1.597 -3.504 1.00 15.00 C ATOM 0 H ALA A 180 -1.325 2.092 -2.799 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.084 2.792 -5.078 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.876 1.866 -3.702 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.601 0.666 -4.019 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.697 1.464 -2.431 1.00 15.00 H new ATOM 161 N LYS A 181 -3.190 5.098 -4.129 1.00 15.00 N ATOM 162 CA LYS A 181 -3.394 6.447 -3.622 1.00 15.00 C ATOM 163 C LYS A 181 -4.680 7.035 -4.191 1.00 15.00 C ATOM 164 O LYS A 181 -4.761 7.314 -5.390 1.00 15.00 O ATOM 165 CB LYS A 181 -2.211 7.343 -4.012 1.00 15.00 C ATOM 166 CG LYS A 181 -0.839 6.817 -3.597 1.00 15.00 C ATOM 167 CD LYS A 181 0.257 7.774 -4.035 1.00 15.00 C ATOM 168 CE LYS A 181 0.319 7.885 -5.552 1.00 15.00 C ATOM 169 NZ LYS A 181 1.144 9.038 -5.996 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.997 5.052 -5.129 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.469 6.399 -2.536 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.219 7.480 -5.093 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.357 8.327 -3.565 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.805 6.688 -2.515 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.671 5.836 -4.040 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.077 8.759 -3.603 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.218 7.429 -3.654 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.731 6.965 -5.966 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.691 7.989 -5.949 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.158 9.075 -7.035 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.737 9.920 -5.624 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.115 8.928 -5.640 1.00 15.00 H new ATOM 183 N THR A 182 -5.689 7.211 -3.350 1.00 15.00 N ATOM 184 CA THR A 182 -6.967 7.730 -3.815 1.00 15.00 C ATOM 185 C THR A 182 -7.254 9.114 -3.231 1.00 15.00 C ATOM 186 O THR A 182 -6.826 9.432 -2.115 1.00 15.00 O ATOM 187 CB THR A 182 -8.121 6.764 -3.468 1.00 15.00 C ATOM 188 OG1 THR A 182 -8.362 6.745 -2.056 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.798 5.352 -3.937 1.00 15.00 C ATOM 0 H THR A 182 -5.649 7.004 -2.352 1.00 15.00 H new ATOM 0 HA THR A 182 -6.900 7.820 -4.899 1.00 15.00 H new ATOM 0 HB THR A 182 -9.015 7.120 -3.980 1.00 15.00 H new ATOM 0 HG1 THR A 182 -9.192 6.258 -1.872 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.623 4.687 -3.683 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.651 5.352 -5.017 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.888 5.005 -3.447 1.00 15.00 H new ATOM 197 N SER A 183 -7.986 9.929 -3.993 1.00 15.00 N ATOM 198 CA SER A 183 -8.337 11.291 -3.587 1.00 15.00 C ATOM 199 C SER A 183 -9.229 11.290 -2.347 1.00 15.00 C ATOM 200 O SER A 183 -9.437 12.327 -1.710 1.00 15.00 O ATOM 201 CB SER A 183 -9.035 12.013 -4.738 1.00 15.00 C ATOM 202 OG SER A 183 -8.254 11.954 -5.919 1.00 15.00 O ATOM 0 H SER A 183 -8.352 9.664 -4.908 1.00 15.00 H new ATOM 0 HA SER A 183 -7.416 11.818 -3.335 1.00 15.00 H new ATOM 0 HB2 SER A 183 -10.010 11.560 -4.919 1.00 15.00 H new ATOM 0 HB3 SER A 183 -9.212 13.054 -4.466 1.00 15.00 H new ATOM 0 HG SER A 183 -8.721 12.421 -6.643 1.00 15.00 H new ATOM 208 N SER A 184 -9.782 10.125 -2.034 1.00 15.00 N ATOM 209 CA SER A 184 -10.572 9.938 -0.825 1.00 15.00 C ATOM 210 C SER A 184 -9.715 10.181 0.422 1.00 15.00 C ATOM 211 O SER A 184 -10.232 10.334 1.531 1.00 15.00 O ATOM 212 CB SER A 184 -11.165 8.522 -0.805 1.00 15.00 C ATOM 213 OG SER A 184 -12.087 8.353 0.259 1.00 15.00 O ATOM 0 H SER A 184 -9.696 9.287 -2.609 1.00 15.00 H new ATOM 0 HA SER A 184 -11.387 10.662 -0.821 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.664 8.323 -1.754 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.361 7.792 -0.709 1.00 15.00 H new ATOM 0 HG SER A 184 -11.940 7.482 0.684 1.00 15.00 H new ATOM 219 N GLY A 185 -8.401 10.206 0.229 1.00 15.00 N ATOM 220 CA GLY A 185 -7.482 10.360 1.338 1.00 15.00 C ATOM 221 C GLY A 185 -6.958 9.021 1.793 1.00 15.00 C ATOM 222 O GLY A 185 -6.446 8.877 2.904 1.00 15.00 O ATOM 0 H GLY A 185 -7.954 10.121 -0.684 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.650 10.998 1.040 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.986 10.858 2.166 1.00 15.00 H new ATOM 226 N GLN A 186 -7.082 8.039 0.917 1.00 15.00 N ATOM 227 CA GLN A 186 -6.726 6.675 1.247 1.00 15.00 C ATOM 228 C GLN A 186 -5.440 6.272 0.546 1.00 15.00 C ATOM 229 O GLN A 186 -5.375 6.214 -0.682 1.00 15.00 O ATOM 230 CB GLN A 186 -7.875 5.734 0.872 1.00 15.00 C ATOM 231 CG GLN A 186 -9.128 5.977 1.701 1.00 15.00 C ATOM 232 CD GLN A 186 -10.371 5.309 1.140 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.483 5.801 1.332 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.204 4.203 0.433 1.00 15.00 N ATOM 0 H GLN A 186 -7.429 8.165 -0.034 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.554 6.603 2.321 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.113 5.861 -0.184 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.551 4.702 1.004 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.958 5.615 2.715 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.304 7.050 1.771 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.268 3.823 0.294 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.012 3.730 0.027 1.00 15.00 H new ATOM 243 N ARG A 187 -4.410 6.041 1.341 1.00 15.00 N ATOM 244 CA ARG A 187 -3.131 5.577 0.833 1.00 15.00 C ATOM 245 C ARG A 187 -2.752 4.256 1.504 1.00 15.00 C ATOM 246 O ARG A 187 -2.345 4.237 2.666 1.00 15.00 O ATOM 247 CB ARG A 187 -2.035 6.632 1.061 1.00 15.00 C ATOM 248 CG ARG A 187 -2.019 7.216 2.468 1.00 15.00 C ATOM 249 CD ARG A 187 -0.888 8.214 2.657 1.00 15.00 C ATOM 250 NE ARG A 187 0.418 7.564 2.790 1.00 15.00 N ATOM 251 CZ ARG A 187 1.581 8.173 2.539 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.594 9.400 2.027 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.732 7.549 2.783 1.00 15.00 N ATOM 0 H ARG A 187 -4.436 6.169 2.353 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.222 5.415 -0.241 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.064 6.182 0.854 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.170 7.442 0.344 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.972 7.706 2.668 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.916 6.410 3.194 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.865 8.897 1.808 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -1.083 8.815 3.545 1.00 15.00 H new ATOM 0 HE ARG A 187 0.441 6.590 3.092 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.716 9.878 1.825 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.482 9.864 1.836 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.728 6.602 3.163 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.617 8.018 2.590 1.00 15.00 H new ATOM 267 N TYR A 188 -2.936 3.150 0.798 1.00 15.00 N ATOM 268 CA TYR A 188 -2.617 1.844 1.345 1.00 15.00 C ATOM 269 C TYR A 188 -1.722 1.086 0.385 1.00 15.00 C ATOM 270 O TYR A 188 -1.833 1.238 -0.832 1.00 15.00 O ATOM 271 CB TYR A 188 -3.895 1.050 1.652 1.00 15.00 C ATOM 272 CG TYR A 188 -4.851 0.906 0.487 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.752 1.919 0.174 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.864 -0.244 -0.289 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.634 1.789 -0.877 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.746 -0.382 -1.341 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.627 0.637 -1.634 1.00 15.00 C ATOM 278 OH TYR A 188 -7.515 0.498 -2.676 1.00 15.00 O ATOM 0 H TYR A 188 -3.304 3.133 -0.153 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.082 1.980 2.285 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.613 0.055 1.997 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.419 1.536 2.475 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.760 2.823 0.765 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.173 -1.044 -0.066 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.327 2.585 -1.106 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.746 -1.285 -1.933 1.00 15.00 H new ATOM 0 HH TYR A 188 -8.316 1.034 -2.497 1.00 15.00 H new ATOM 288 N PHE A 189 -0.849 0.262 0.930 1.00 15.00 N ATOM 289 CA PHE A 189 0.145 -0.423 0.129 1.00 15.00 C ATOM 290 C PHE A 189 -0.149 -1.913 0.051 1.00 15.00 C ATOM 291 O PHE A 189 -0.481 -2.550 1.054 1.00 15.00 O ATOM 292 CB PHE A 189 1.541 -0.209 0.720 1.00 15.00 C ATOM 293 CG PHE A 189 1.943 1.236 0.845 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.634 2.141 -0.153 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.625 1.690 1.967 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.994 3.470 -0.044 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.987 3.019 2.084 1.00 15.00 C ATOM 298 CZ PHE A 189 2.673 3.909 1.076 1.00 15.00 C ATOM 0 H PHE A 189 -0.808 0.050 1.927 1.00 15.00 H new ATOM 0 HA PHE A 189 0.108 -0.007 -0.878 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.581 -0.672 1.706 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.271 -0.725 0.096 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.103 1.804 -1.031 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.875 0.997 2.757 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.745 4.164 -0.833 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.515 3.361 2.962 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.958 4.947 1.163 1.00 15.00 H new ATOM 308 N LEU A 190 -0.026 -2.462 -1.148 1.00 15.00 N ATOM 309 CA LEU A 190 -0.075 -3.903 -1.338 1.00 15.00 C ATOM 310 C LEU A 190 1.315 -4.507 -1.230 1.00 15.00 C ATOM 311 O LEU A 190 2.210 -4.105 -1.959 1.00 15.00 O ATOM 312 CB LEU A 190 -0.615 -4.274 -2.720 1.00 15.00 C ATOM 313 CG LEU A 190 -2.118 -4.473 -2.841 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.396 -5.351 -4.049 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.696 -5.099 -1.577 1.00 15.00 C ATOM 0 H LEU A 190 0.109 -1.929 -2.007 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.734 -4.291 -0.561 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.319 -3.493 -3.421 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.124 -5.193 -3.040 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.599 -3.504 -2.969 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.471 -5.503 -4.149 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.013 -4.866 -4.947 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.904 -6.315 -3.919 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.772 -5.229 -1.694 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.230 -6.069 -1.406 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.500 -4.447 -0.726 1.00 15.00 H new ATOM 327 N ASN A 191 1.506 -5.494 -0.376 1.00 15.00 N ATOM 328 CA ASN A 191 2.752 -6.224 -0.402 1.00 15.00 C ATOM 329 C ASN A 191 2.569 -7.381 -1.362 1.00 15.00 C ATOM 330 O ASN A 191 1.995 -8.396 -0.998 1.00 15.00 O ATOM 331 CB ASN A 191 3.147 -6.754 0.988 1.00 15.00 C ATOM 332 CG ASN A 191 3.163 -5.687 2.071 1.00 15.00 C ATOM 333 OD1 ASN A 191 2.456 -4.686 1.997 1.00 15.00 O ATOM 334 ND2 ASN A 191 3.953 -5.913 3.107 1.00 15.00 N ATOM 0 H ASN A 191 0.832 -5.801 0.326 1.00 15.00 H new ATOM 0 HA ASN A 191 3.555 -5.558 -0.719 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.451 -7.541 1.277 1.00 15.00 H new ATOM 0 HB3 ASN A 191 4.135 -7.209 0.925 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.988 -5.245 3.877 1.00 15.00 H new ATOM 0 HD22 ASN A 191 4.527 -6.755 3.136 1.00 15.00 H new ATOM 341 N HIS A 192 3.012 -7.209 -2.608 1.00 15.00 N ATOM 342 CA HIS A 192 2.750 -8.199 -3.663 1.00 15.00 C ATOM 343 C HIS A 192 3.519 -9.488 -3.429 1.00 15.00 C ATOM 344 O HIS A 192 3.412 -10.440 -4.198 1.00 15.00 O ATOM 345 CB HIS A 192 3.075 -7.638 -5.049 1.00 15.00 C ATOM 346 CG HIS A 192 1.880 -7.066 -5.746 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.039 -7.822 -6.537 1.00 15.00 N ATOM 348 CD2 HIS A 192 1.378 -5.811 -5.762 1.00 15.00 C ATOM 349 CE1 HIS A 192 0.075 -7.055 -7.007 1.00 15.00 C ATOM 350 NE2 HIS A 192 0.258 -5.832 -6.551 1.00 15.00 N ATOM 0 H HIS A 192 3.551 -6.399 -2.914 1.00 15.00 H new ATOM 0 HA HIS A 192 1.685 -8.426 -3.622 1.00 15.00 H new ATOM 0 HB2 HIS A 192 3.836 -6.864 -4.952 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.502 -8.430 -5.664 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.784 -4.952 -5.249 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.728 -7.374 -7.655 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.339 -5.030 -6.753 1.00 15.00 H new ATOM 359 N ILE A 193 4.274 -9.513 -2.354 1.00 15.00 N ATOM 360 CA ILE A 193 4.956 -10.713 -1.924 1.00 15.00 C ATOM 361 C ILE A 193 4.056 -11.508 -0.977 1.00 15.00 C ATOM 362 O ILE A 193 4.054 -12.739 -0.986 1.00 15.00 O ATOM 363 CB ILE A 193 6.281 -10.358 -1.215 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.032 -9.271 -0.163 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.316 -9.898 -2.235 1.00 15.00 C ATOM 366 CD1 ILE A 193 7.232 -8.938 0.693 1.00 15.00 C ATOM 0 H ILE A 193 4.433 -8.704 -1.754 1.00 15.00 H new ATOM 0 HA ILE A 193 5.183 -11.319 -2.801 1.00 15.00 H new ATOM 0 HB ILE A 193 6.669 -11.245 -0.713 1.00 15.00 H new ATOM 0 HG12 ILE A 193 5.700 -8.364 -0.668 1.00 15.00 H new ATOM 0 HG13 ILE A 193 5.217 -9.592 0.486 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.246 -9.650 -1.723 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.499 -10.697 -2.954 1.00 15.00 H new ATOM 0 HG23 ILE A 193 6.944 -9.017 -2.759 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.964 -8.160 1.408 1.00 15.00 H new ATOM 0 HD12 ILE A 193 7.554 -9.830 1.230 1.00 15.00 H new ATOM 0 HD13 ILE A 193 8.044 -8.583 0.059 1.00 15.00 H new ATOM 378 N ASP A 194 3.288 -10.790 -0.159 1.00 15.00 N ATOM 379 CA ASP A 194 2.382 -11.419 0.798 1.00 15.00 C ATOM 380 C ASP A 194 0.934 -11.421 0.285 1.00 15.00 C ATOM 381 O ASP A 194 0.084 -12.123 0.831 1.00 15.00 O ATOM 382 CB ASP A 194 2.466 -10.713 2.161 1.00 15.00 C ATOM 383 CG ASP A 194 2.306 -11.681 3.314 1.00 15.00 C ATOM 384 OD1 ASP A 194 3.317 -12.281 3.736 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 1.175 -11.845 3.812 1.00 15.00 O ATOM 0 H ASP A 194 3.276 -9.770 -0.141 1.00 15.00 H new ATOM 0 HA ASP A 194 2.694 -12.456 0.918 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.426 -10.203 2.246 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.692 -9.948 2.221 1.00 15.00 H new ATOM 390 N GLN A 195 0.666 -10.606 -0.750 1.00 15.00 N ATOM 391 CA GLN A 195 -0.700 -10.370 -1.257 1.00 15.00 C ATOM 392 C GLN A 195 -1.534 -9.758 -0.136 1.00 15.00 C ATOM 393 O GLN A 195 -2.760 -9.855 -0.104 1.00 15.00 O ATOM 394 CB GLN A 195 -1.327 -11.678 -1.755 1.00 15.00 C ATOM 395 CG GLN A 195 -2.517 -11.472 -2.678 1.00 15.00 C ATOM 396 CD GLN A 195 -2.155 -10.682 -3.919 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.244 -9.455 -3.941 1.00 15.00 O ATOM 398 NE2 GLN A 195 -1.738 -11.378 -4.963 1.00 15.00 N ATOM 0 H GLN A 195 1.387 -10.093 -1.258 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.666 -9.684 -2.103 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.568 -12.258 -2.279 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.643 -12.270 -0.896 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.918 -12.442 -2.972 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.307 -10.952 -2.137 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -1.677 -12.395 -4.907 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -1.477 -10.898 -5.824 1.00 15.00 H new ATOM 407 N THR A 196 -0.837 -9.063 0.741 1.00 15.00 N ATOM 408 CA THR A 196 -1.405 -8.562 1.970 1.00 15.00 C ATOM 409 C THR A 196 -1.655 -7.054 1.910 1.00 15.00 C ATOM 410 O THR A 196 -0.882 -6.301 1.310 1.00 15.00 O ATOM 411 CB THR A 196 -0.472 -8.948 3.139 1.00 15.00 C ATOM 412 OG1 THR A 196 -0.809 -10.261 3.595 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.522 -7.978 4.302 1.00 15.00 C ATOM 0 H THR A 196 0.148 -8.830 0.616 1.00 15.00 H new ATOM 0 HA THR A 196 -2.383 -9.018 2.127 1.00 15.00 H new ATOM 0 HB THR A 196 0.547 -8.915 2.754 1.00 15.00 H new ATOM 0 HG1 THR A 196 -0.108 -10.891 3.326 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.158 -8.313 5.085 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.223 -6.986 3.962 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.537 -7.936 4.697 1.00 15.00 H new ATOM 421 N THR A 197 -2.759 -6.643 2.523 1.00 15.00 N ATOM 422 CA THR A 197 -3.197 -5.258 2.536 1.00 15.00 C ATOM 423 C THR A 197 -2.617 -4.501 3.735 1.00 15.00 C ATOM 424 O THR A 197 -2.950 -4.792 4.887 1.00 15.00 O ATOM 425 CB THR A 197 -4.735 -5.211 2.577 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.234 -6.305 3.366 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.320 -5.284 1.174 1.00 15.00 C ATOM 0 H THR A 197 -3.381 -7.272 3.030 1.00 15.00 H new ATOM 0 HA THR A 197 -2.836 -4.772 1.630 1.00 15.00 H new ATOM 0 HB THR A 197 -5.037 -4.265 3.028 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.213 -6.270 3.391 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.408 -5.249 1.231 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.960 -4.440 0.585 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.011 -6.215 0.699 1.00 15.00 H new ATOM 435 N THR A 198 -1.758 -3.528 3.464 1.00 15.00 N ATOM 436 CA THR A 198 -1.059 -2.816 4.525 1.00 15.00 C ATOM 437 C THR A 198 -1.424 -1.319 4.554 1.00 15.00 C ATOM 438 O THR A 198 -1.259 -0.615 3.556 1.00 15.00 O ATOM 439 CB THR A 198 0.463 -2.965 4.341 1.00 15.00 C ATOM 440 OG1 THR A 198 0.791 -4.340 4.100 1.00 15.00 O ATOM 441 CG2 THR A 198 1.213 -2.478 5.569 1.00 15.00 C ATOM 0 H THR A 198 -1.529 -3.214 2.521 1.00 15.00 H new ATOM 0 HA THR A 198 -1.369 -3.257 5.472 1.00 15.00 H new ATOM 0 HB THR A 198 0.761 -2.357 3.487 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.340 -4.408 3.291 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.285 -2.595 5.411 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.984 -1.426 5.742 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.908 -3.063 6.437 1.00 15.00 H new ATOM 449 N TRP A 199 -1.935 -0.835 5.695 1.00 15.00 N ATOM 450 CA TRP A 199 -2.211 0.594 5.866 1.00 15.00 C ATOM 451 C TRP A 199 -1.034 1.316 6.516 1.00 15.00 C ATOM 452 O TRP A 199 -0.975 2.548 6.516 1.00 15.00 O ATOM 453 CB TRP A 199 -3.450 0.825 6.741 1.00 15.00 C ATOM 454 CG TRP A 199 -4.759 0.569 6.061 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.572 -0.515 6.230 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.422 1.426 5.118 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.698 -0.382 5.460 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.628 0.795 4.761 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.116 2.664 4.541 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.524 1.356 3.855 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.010 3.218 3.638 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.200 2.564 3.306 1.00 15.00 C ATOM 0 H TRP A 199 -2.163 -1.409 6.506 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.384 0.993 4.867 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.382 0.183 7.619 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.438 1.855 7.098 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.359 -1.354 6.876 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.466 -1.052 5.414 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.201 3.178 4.795 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.444 0.853 3.595 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.783 4.171 3.183 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.877 3.023 2.601 1.00 15.00 H new ATOM 473 N GLN A 200 -0.117 0.554 7.094 1.00 15.00 N ATOM 474 CA GLN A 200 0.965 1.141 7.873 1.00 15.00 C ATOM 475 C GLN A 200 2.209 1.366 7.022 1.00 15.00 C ATOM 476 O GLN A 200 2.587 0.521 6.209 1.00 15.00 O ATOM 477 CB GLN A 200 1.290 0.265 9.088 1.00 15.00 C ATOM 478 CG GLN A 200 1.671 -1.165 8.749 1.00 15.00 C ATOM 479 CD GLN A 200 1.859 -2.021 9.986 1.00 15.00 C ATOM 480 OE1 GLN A 200 1.225 -1.792 11.015 1.00 15.00 O ATOM 481 NE2 GLN A 200 2.733 -3.009 9.898 1.00 15.00 N ATOM 0 H GLN A 200 -0.099 -0.464 7.040 1.00 15.00 H new ATOM 0 HA GLN A 200 0.628 2.115 8.227 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.108 0.724 9.642 1.00 15.00 H new ATOM 0 HB3 GLN A 200 0.425 0.250 9.751 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.897 -1.605 8.120 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.593 -1.165 8.167 1.00 15.00 H new ATOM 0 HE21 GLN A 200 3.239 -3.166 9.026 1.00 15.00 H new ATOM 0 HE22 GLN A 200 2.901 -3.614 10.702 1.00 15.00 H new ATOM 490 N ASP A 201 2.842 2.510 7.236 1.00 15.00 N ATOM 491 CA ASP A 201 4.034 2.896 6.488 1.00 15.00 C ATOM 492 C ASP A 201 5.236 2.072 6.948 1.00 15.00 C ATOM 493 O ASP A 201 5.625 2.134 8.115 1.00 15.00 O ATOM 494 CB ASP A 201 4.318 4.388 6.689 1.00 15.00 C ATOM 495 CG ASP A 201 5.318 4.942 5.694 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.507 4.557 5.745 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 4.921 5.776 4.856 1.00 15.00 O ATOM 0 H ASP A 201 2.547 3.196 7.930 1.00 15.00 H new ATOM 0 HA ASP A 201 3.860 2.705 5.429 1.00 15.00 H new ATOM 0 HB2 ASP A 201 3.384 4.944 6.605 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.694 4.547 7.700 1.00 15.00 H new ATOM 502 N PRO A 202 5.851 1.302 6.035 1.00 15.00 N ATOM 503 CA PRO A 202 6.969 0.413 6.371 1.00 15.00 C ATOM 504 C PRO A 202 8.243 1.170 6.739 1.00 15.00 C ATOM 505 O PRO A 202 9.190 0.595 7.273 1.00 15.00 O ATOM 506 CB PRO A 202 7.191 -0.404 5.096 1.00 15.00 C ATOM 507 CG PRO A 202 6.592 0.405 3.993 1.00 15.00 C ATOM 508 CD PRO A 202 5.497 1.236 4.607 1.00 15.00 C ATOM 0 HA PRO A 202 6.737 -0.193 7.247 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.253 -0.579 4.922 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.715 -1.382 5.169 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.345 1.041 3.527 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.194 -0.242 3.211 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.454 2.230 4.161 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.519 0.778 4.460 1.00 15.00 H new ATOM 516 N ARG A 203 8.267 2.451 6.421 1.00 15.00 N ATOM 517 CA ARG A 203 9.437 3.285 6.657 1.00 15.00 C ATOM 518 C ARG A 203 9.292 4.034 7.974 1.00 15.00 C ATOM 519 O ARG A 203 10.251 4.611 8.489 1.00 15.00 O ATOM 520 CB ARG A 203 9.611 4.261 5.498 1.00 15.00 C ATOM 521 CG ARG A 203 9.593 3.575 4.144 1.00 15.00 C ATOM 522 CD ARG A 203 9.227 4.543 3.035 1.00 15.00 C ATOM 523 NE ARG A 203 7.928 5.179 3.278 1.00 15.00 N ATOM 524 CZ ARG A 203 7.427 6.164 2.532 1.00 15.00 C ATOM 525 NH1 ARG A 203 8.093 6.612 1.477 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 6.254 6.693 2.840 1.00 15.00 N ATOM 0 H ARG A 203 7.482 2.943 5.994 1.00 15.00 H new ATOM 0 HA ARG A 203 10.323 2.653 6.721 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.816 5.006 5.534 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.554 4.795 5.617 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.572 3.142 3.942 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.878 2.753 4.161 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.998 5.309 2.952 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.200 4.013 2.083 1.00 15.00 H new ATOM 0 HE ARG A 203 7.373 4.847 4.067 1.00 15.00 H new ATOM 0 HH11 ARG A 203 8.995 6.203 1.232 1.00 15.00 H new ATOM 0 HH12 ARG A 203 7.704 7.366 0.911 1.00 15.00 H new ATOM 0 HH21 ARG A 203 5.735 6.347 3.647 1.00 15.00 H new ATOM 0 HH22 ARG A 203 5.869 7.447 2.271 1.00 15.00 H new ATOM 540 N LYS A 204 8.067 4.050 8.490 1.00 15.00 N ATOM 541 CA LYS A 204 7.741 4.761 9.723 1.00 15.00 C ATOM 542 C LYS A 204 8.348 4.061 10.942 1.00 15.00 C ATOM 543 O LYS A 204 8.426 4.635 12.030 1.00 15.00 O ATOM 544 CB LYS A 204 6.218 4.859 9.862 1.00 15.00 C ATOM 545 CG LYS A 204 5.739 5.643 11.073 1.00 15.00 C ATOM 546 CD LYS A 204 4.222 5.669 11.139 1.00 15.00 C ATOM 547 CE LYS A 204 3.621 6.396 9.946 1.00 15.00 C ATOM 548 NZ LYS A 204 3.884 7.860 9.997 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.272 3.571 8.066 1.00 15.00 H new ATOM 0 HA LYS A 204 8.167 5.763 9.675 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.814 5.324 8.963 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.806 3.851 9.913 1.00 15.00 H new ATOM 0 HG2 LYS A 204 6.139 5.194 11.982 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.122 6.662 11.026 1.00 15.00 H new ATOM 0 HD2 LYS A 204 3.841 4.648 11.173 1.00 15.00 H new ATOM 0 HD3 LYS A 204 3.906 6.158 12.060 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.034 5.985 9.025 1.00 15.00 H new ATOM 0 HE3 LYS A 204 2.545 6.221 9.919 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 3.360 8.334 9.234 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 3.574 8.237 10.915 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 4.902 8.034 9.878 1.00 15.00 H new ATOM 562 N ALA A 205 8.763 2.816 10.755 1.00 15.00 N ATOM 563 CA ALA A 205 9.383 2.048 11.821 1.00 15.00 C ATOM 564 C ALA A 205 10.806 1.660 11.439 1.00 15.00 C ATOM 565 O ALA A 205 11.005 0.552 10.900 1.00 15.00 O ATOM 566 CB ALA A 205 8.547 0.814 12.137 1.00 15.00 C ATOM 567 OXT ALA A 205 11.722 2.485 11.651 1.00 15.00 O ATOM 0 H ALA A 205 8.680 2.316 9.870 1.00 15.00 H new ATOM 0 HA ALA A 205 9.431 2.666 12.717 1.00 15.00 H new ATOM 0 HB1 ALA A 205 9.023 0.247 12.937 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.550 1.121 12.453 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.469 0.189 11.247 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 0.756 -5.138 -12.139 1.00 15.00 N ATOM 575 CA SER B 201 0.294 -3.943 -11.410 1.00 15.00 C ATOM 576 C SER B 201 -1.187 -3.706 -11.675 1.00 15.00 C ATOM 577 O SER B 201 -1.625 -3.690 -12.827 1.00 15.00 O ATOM 578 CB SER B 201 1.125 -2.726 -11.835 1.00 15.00 C ATOM 579 OG SER B 201 1.094 -2.542 -13.241 1.00 15.00 O ATOM 0 HA SER B 201 0.427 -4.100 -10.340 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.743 -1.833 -11.341 1.00 15.00 H new ATOM 0 HB3 SER B 201 2.156 -2.855 -11.506 1.00 15.00 H new ATOM 0 HG SER B 201 1.046 -3.415 -13.684 1.00 15.00 H new ATOM 587 N THR B 202 -1.956 -3.526 -10.613 1.00 15.00 N ATOM 588 CA THR B 202 -3.389 -3.341 -10.743 1.00 15.00 C ATOM 589 C THR B 202 -3.913 -2.467 -9.607 1.00 15.00 C ATOM 590 O THR B 202 -3.133 -1.873 -8.857 1.00 15.00 O ATOM 591 CB THR B 202 -4.125 -4.706 -10.754 1.00 15.00 C ATOM 592 OG1 THR B 202 -5.514 -4.530 -11.071 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.995 -5.415 -9.410 1.00 15.00 C ATOM 0 H THR B 202 -1.611 -3.504 -9.653 1.00 15.00 H new ATOM 0 HA THR B 202 -3.584 -2.842 -11.692 1.00 15.00 H new ATOM 0 HB THR B 202 -3.657 -5.324 -11.520 1.00 15.00 H new ATOM 0 HG1 THR B 202 -5.962 -5.402 -11.075 1.00 15.00 H new ATOM 0 HG21 THR B 202 -4.521 -6.369 -9.449 1.00 15.00 H new ATOM 0 HG22 THR B 202 -2.942 -5.591 -9.192 1.00 15.00 H new ATOM 0 HG23 THR B 202 -4.429 -4.793 -8.627 1.00 15.00 H new ATOM 601 N TYR B 203 -5.225 -2.370 -9.495 1.00 15.00 N ATOM 602 CA TYR B 203 -5.843 -1.646 -8.406 1.00 15.00 C ATOM 603 C TYR B 203 -6.486 -2.634 -7.448 1.00 15.00 C ATOM 604 O TYR B 203 -7.393 -3.373 -7.828 1.00 15.00 O ATOM 605 CB TYR B 203 -6.890 -0.660 -8.931 1.00 15.00 C ATOM 606 CG TYR B 203 -7.552 0.169 -7.847 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.912 1.277 -7.303 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.816 -0.156 -7.370 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.512 2.035 -6.316 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.423 0.598 -6.384 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.766 1.691 -5.860 1.00 15.00 C ATOM 612 OH TYR B 203 -9.374 2.450 -4.883 1.00 15.00 O ATOM 0 H TYR B 203 -5.885 -2.788 -10.151 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.077 -1.075 -7.882 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.416 0.010 -9.649 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.658 -1.214 -9.471 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.929 1.550 -7.658 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.333 -1.013 -7.777 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -7.001 2.893 -5.904 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.407 0.333 -6.026 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.307 1.988 -4.021 1.00 15.00 H new ATOM 622 N PRO B 204 -6.001 -2.683 -6.204 1.00 15.00 N ATOM 623 CA PRO B 204 -6.563 -3.557 -5.176 1.00 15.00 C ATOM 624 C PRO B 204 -7.893 -3.030 -4.639 1.00 15.00 C ATOM 625 O PRO B 204 -8.714 -2.493 -5.384 1.00 15.00 O ATOM 626 CB PRO B 204 -5.495 -3.534 -4.082 1.00 15.00 C ATOM 627 CG PRO B 204 -4.821 -2.215 -4.236 1.00 15.00 C ATOM 628 CD PRO B 204 -4.854 -1.897 -5.704 1.00 15.00 C ATOM 0 HA PRO B 204 -6.784 -4.555 -5.555 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -5.940 -3.638 -3.092 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -4.789 -4.356 -4.201 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.334 -1.446 -3.659 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -3.795 -2.257 -3.870 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -4.992 -0.830 -5.880 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -3.926 -2.184 -6.197 1.00 15.00 H new ATOM 636 N HIS B 205 -8.124 -3.223 -3.355 1.00 15.00 N ATOM 637 CA HIS B 205 -9.315 -2.703 -2.713 1.00 15.00 C ATOM 638 C HIS B 205 -8.964 -2.255 -1.310 1.00 15.00 C ATOM 639 O HIS B 205 -8.252 -2.964 -0.598 1.00 15.00 O ATOM 640 CB HIS B 205 -10.415 -3.766 -2.664 1.00 15.00 C ATOM 641 CG HIS B 205 -11.739 -3.217 -2.236 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.283 -3.433 -0.991 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.621 -2.438 -2.899 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.440 -2.806 -0.905 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.672 -2.191 -2.051 1.00 15.00 N ATOM 0 H HIS B 205 -7.500 -3.738 -2.734 1.00 15.00 H new ATOM 0 HA HIS B 205 -9.689 -1.857 -3.289 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -10.518 -4.221 -3.649 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -10.117 -4.558 -1.977 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.518 -2.076 -3.911 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.089 -2.797 -0.042 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.494 -1.627 -2.269 1.00 15.00 H new HETATM 654 N SEP B 206 -9.454 -1.092 -0.921 1.00 15.00 N HETATM 655 CA SEP B 206 -9.189 -0.564 0.402 1.00 15.00 C HETATM 656 CB SEP B 206 -9.755 0.850 0.523 1.00 15.00 C HETATM 657 OG SEP B 206 -10.969 0.973 -0.197 1.00 15.00 O HETATM 658 C SEP B 206 -9.760 -1.487 1.478 1.00 15.00 C HETATM 659 O SEP B 206 -10.974 -1.662 1.585 1.00 15.00 O HETATM 660 P SEP B 206 -11.085 1.612 -1.683 1.00 15.00 P HETATM 661 O1P SEP B 206 -11.545 0.564 -2.598 1.00 15.00 O HETATM 662 O2P SEP B 206 -9.772 2.114 -2.104 1.00 15.00 O HETATM 663 O3P SEP B 206 -12.060 2.703 -1.632 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.925 1.089 1.573 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -9.029 1.570 0.145 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.111 -0.514 0.553 1.00 15.00 H new HETATM 0 H SEP B 206 -9.954 -0.525 -1.606 1.00 15.00 H new ATOM 668 N PRO B 207 -8.871 -2.118 2.267 1.00 15.00 N ATOM 669 CA PRO B 207 -9.262 -3.074 3.309 1.00 15.00 C ATOM 670 C PRO B 207 -10.085 -2.433 4.424 1.00 15.00 C ATOM 671 O PRO B 207 -10.719 -3.127 5.217 1.00 15.00 O ATOM 672 CB PRO B 207 -7.928 -3.598 3.854 1.00 15.00 C ATOM 673 CG PRO B 207 -6.899 -2.611 3.426 1.00 15.00 C ATOM 674 CD PRO B 207 -7.411 -1.963 2.174 1.00 15.00 C ATOM 0 HA PRO B 207 -9.904 -3.858 2.906 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.957 -3.686 4.940 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.707 -4.590 3.459 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.730 -1.867 4.205 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.944 -3.104 3.243 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.123 -0.913 2.121 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.014 -2.448 1.282 1.00 15.00 H new ATOM 682 N THR B 208 -10.060 -1.111 4.481 1.00 15.00 N ATOM 683 CA THR B 208 -10.800 -0.369 5.486 1.00 15.00 C ATOM 684 C THR B 208 -11.286 0.952 4.898 1.00 15.00 C ATOM 685 O THR B 208 -10.496 1.725 4.353 1.00 15.00 O ATOM 686 CB THR B 208 -9.932 -0.096 6.734 1.00 15.00 C ATOM 687 OG1 THR B 208 -9.409 -1.332 7.246 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.740 0.600 7.821 1.00 15.00 C ATOM 0 H THR B 208 -9.529 -0.526 3.836 1.00 15.00 H new ATOM 0 HA THR B 208 -11.655 -0.972 5.792 1.00 15.00 H new ATOM 0 HB THR B 208 -9.111 0.558 6.439 1.00 15.00 H new ATOM 0 HG1 THR B 208 -8.858 -1.152 8.036 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.104 0.780 8.688 1.00 15.00 H new ATOM 0 HG22 THR B 208 -11.116 1.551 7.443 1.00 15.00 H new ATOM 0 HG23 THR B 208 -11.579 -0.032 8.111 1.00 15.00 H new ATOM 696 N SER B 209 -12.580 1.200 4.991 1.00 15.00 N ATOM 697 CA SER B 209 -13.156 2.424 4.471 1.00 15.00 C ATOM 698 C SER B 209 -13.533 3.335 5.636 1.00 15.00 C ATOM 699 O SER B 209 -12.754 4.263 5.944 1.00 15.00 O ATOM 700 CB SER B 209 -14.379 2.105 3.597 1.00 15.00 C ATOM 701 OG SER B 209 -14.821 3.240 2.865 1.00 15.00 O ATOM 702 OXT SER B 209 -14.581 3.092 6.265 1.00 15.00 O ATOM 0 H SER B 209 -13.253 0.567 5.424 1.00 15.00 H new ATOM 0 HA SER B 209 -12.426 2.939 3.846 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.130 1.301 2.904 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.190 1.742 4.228 1.00 15.00 H new ATOM 0 HG SER B 209 -15.599 2.996 2.321 1.00 15.00 H new TER 708 SER B 209