USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 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 186 GLN : amide:sc= -0.0558 X(o=1.3,f=0.87) USER MOD Set 1.2: B 208 THR OG1 : rot -94:sc= 1.37 USER MOD Set 2.1: B 205 HIS : no HD1:sc= -0.539 K(o=0.15,f=-0.73) USER MOD Set 2.2: B 209 SER OG : rot 39:sc= 0.687 USER MOD Set 3.1: A 192 HIS : no HD1:sc= -3.14! C(o=-3.2!,f=-7.7!) USER MOD Set 3.2: B 202 THR OG1 : rot -170:sc= -0.0624 USER MOD Set 4.1: A 191 ASN : amide:sc= -3.69! K(o=-3.3!,f=0.025) USER MOD Set 4.2: A 198 THR OG1 : rot 180:sc= 0.371 USER MOD Set 5.1: A 182 THR OG1 : rot -55:sc= -1.19! USER MOD Set 5.2: A 184 SER OG : rot 180:sc= 0.0457 USER MOD Single : A 179 MET CE :methyl -143:sc= -0.0496 (180deg=-0.394) USER MOD Single : A 181 LYS NZ :NH3+ 141:sc= -1.7! (180deg=-3.89!) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 188 TYR OH : rot 74:sc= 0.0223 USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -1.51 X(o=-1.5,f=-1.3) USER MOD Single : A 204 LYS NZ :NH3+ 148:sc= -0.534 (180deg=-1.89!) USER MOD Single : B 201 SER OG : rot -21:sc= 0.152 USER MOD Single : B 203 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 14.669 2.080 -3.873 1.00 15.00 N ATOM 2 CA ASP A 170 13.794 1.115 -3.161 1.00 15.00 C ATOM 3 C ASP A 170 13.616 1.499 -1.695 1.00 15.00 C ATOM 4 O ASP A 170 12.798 0.910 -0.986 1.00 15.00 O ATOM 5 CB ASP A 170 14.362 -0.302 -3.262 1.00 15.00 C ATOM 6 CG ASP A 170 15.773 -0.405 -2.723 1.00 15.00 C ATOM 7 OD1 ASP A 170 16.722 -0.180 -3.498 1.00 15.00 O ATOM 8 OD2 ASP A 170 15.942 -0.717 -1.528 1.00 15.00 O1- ATOM 0 HA ASP A 170 12.816 1.143 -3.642 1.00 15.00 H new ATOM 0 HB2 ASP A 170 13.717 -0.988 -2.713 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.351 -0.620 -4.305 1.00 15.00 H new ATOM 15 N VAL A 171 14.395 2.465 -1.224 1.00 15.00 N ATOM 16 CA VAL A 171 14.251 2.938 0.149 1.00 15.00 C ATOM 17 C VAL A 171 13.067 3.903 0.298 1.00 15.00 C ATOM 18 O VAL A 171 12.230 3.701 1.175 1.00 15.00 O ATOM 19 CB VAL A 171 15.541 3.608 0.670 1.00 15.00 C ATOM 20 CG1 VAL A 171 15.345 4.144 2.082 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.694 2.621 0.637 1.00 15.00 C ATOM 0 H VAL A 171 15.124 2.932 -1.763 1.00 15.00 H new ATOM 0 HA VAL A 171 14.056 2.053 0.755 1.00 15.00 H new ATOM 0 HB VAL A 171 15.776 4.449 0.018 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.268 4.611 2.425 1.00 15.00 H new ATOM 0 HG12 VAL A 171 14.543 4.882 2.083 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.083 3.323 2.750 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.598 3.105 1.007 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.457 1.764 1.268 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.856 2.284 -0.387 1.00 15.00 H new ATOM 31 N PRO A 172 12.944 4.948 -0.557 1.00 15.00 N ATOM 32 CA PRO A 172 11.825 5.897 -0.459 1.00 15.00 C ATOM 33 C PRO A 172 10.481 5.246 -0.772 1.00 15.00 C ATOM 34 O PRO A 172 9.427 5.760 -0.393 1.00 15.00 O ATOM 35 CB PRO A 172 12.157 6.975 -1.496 1.00 15.00 C ATOM 36 CG PRO A 172 13.086 6.312 -2.453 1.00 15.00 C ATOM 37 CD PRO A 172 13.872 5.317 -1.647 1.00 15.00 C ATOM 0 HA PRO A 172 11.722 6.290 0.552 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.258 7.329 -2.000 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.624 7.842 -1.029 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.535 5.817 -3.253 1.00 15.00 H new ATOM 0 HG3 PRO A 172 13.746 7.041 -2.924 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.155 4.450 -2.244 1.00 15.00 H new ATOM 0 HD3 PRO A 172 14.793 5.752 -1.260 1.00 15.00 H new ATOM 45 N LEU A 173 10.526 4.139 -1.501 1.00 15.00 N ATOM 46 CA LEU A 173 9.336 3.352 -1.777 1.00 15.00 C ATOM 47 C LEU A 173 9.730 1.885 -1.942 1.00 15.00 C ATOM 48 O LEU A 173 10.453 1.534 -2.878 1.00 15.00 O ATOM 49 CB LEU A 173 8.619 3.878 -3.030 1.00 15.00 C ATOM 50 CG LEU A 173 7.092 3.689 -3.057 1.00 15.00 C ATOM 51 CD1 LEU A 173 6.718 2.220 -3.174 1.00 15.00 C ATOM 52 CD2 LEU A 173 6.459 4.304 -1.812 1.00 15.00 C ATOM 0 H LEU A 173 11.381 3.765 -1.913 1.00 15.00 H new ATOM 0 HA LEU A 173 8.641 3.439 -0.942 1.00 15.00 H new ATOM 0 HB2 LEU A 173 8.836 4.941 -3.130 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.043 3.382 -3.903 1.00 15.00 H new ATOM 0 HG LEU A 173 6.706 4.202 -3.938 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.633 2.121 -3.190 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.134 1.811 -4.095 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.119 1.673 -2.321 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.379 4.162 -1.845 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.861 3.820 -0.922 1.00 15.00 H new ATOM 0 HD23 LEU A 173 6.684 5.370 -1.778 1.00 15.00 H new ATOM 64 N PRO A 174 9.299 1.032 -0.994 1.00 15.00 N ATOM 65 CA PRO A 174 9.554 -0.421 -1.014 1.00 15.00 C ATOM 66 C PRO A 174 9.332 -1.058 -2.396 1.00 15.00 C ATOM 67 O PRO A 174 8.390 -0.715 -3.110 1.00 15.00 O ATOM 68 CB PRO A 174 8.554 -0.928 0.041 1.00 15.00 C ATOM 69 CG PRO A 174 8.537 0.169 1.028 1.00 15.00 C ATOM 70 CD PRO A 174 8.540 1.427 0.208 1.00 15.00 C ATOM 0 HA PRO A 174 10.591 -0.680 -0.800 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.567 -1.102 -0.388 1.00 15.00 H new ATOM 0 HB3 PRO A 174 8.878 -1.868 0.487 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.654 0.114 1.664 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.406 0.123 1.684 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.529 1.750 -0.040 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.018 2.252 0.735 1.00 15.00 H new ATOM 78 N ALA A 175 10.202 -2.006 -2.755 1.00 15.00 N ATOM 79 CA ALA A 175 10.234 -2.546 -4.115 1.00 15.00 C ATOM 80 C ALA A 175 9.316 -3.750 -4.282 1.00 15.00 C ATOM 81 O ALA A 175 8.778 -3.988 -5.365 1.00 15.00 O ATOM 82 CB ALA A 175 11.661 -2.923 -4.488 1.00 15.00 C ATOM 0 H ALA A 175 10.892 -2.414 -2.124 1.00 15.00 H new ATOM 0 HA ALA A 175 9.870 -1.767 -4.784 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.678 -3.324 -5.501 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.296 -2.039 -4.437 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.032 -3.676 -3.793 1.00 15.00 H new ATOM 88 N GLY A 176 9.121 -4.502 -3.209 1.00 15.00 N ATOM 89 CA GLY A 176 8.148 -5.581 -3.229 1.00 15.00 C ATOM 90 C GLY A 176 6.795 -5.070 -2.796 1.00 15.00 C ATOM 91 O GLY A 176 5.964 -5.807 -2.259 1.00 15.00 O ATOM 0 H GLY A 176 9.617 -4.387 -2.325 1.00 15.00 H new ATOM 0 HA2 GLY A 176 8.082 -6.002 -4.232 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.471 -6.384 -2.566 1.00 15.00 H new ATOM 95 N TRP A 177 6.573 -3.798 -3.069 1.00 15.00 N ATOM 96 CA TRP A 177 5.500 -3.060 -2.457 1.00 15.00 C ATOM 97 C TRP A 177 4.632 -2.358 -3.517 1.00 15.00 C ATOM 98 O TRP A 177 5.100 -2.051 -4.615 1.00 15.00 O ATOM 99 CB TRP A 177 6.130 -2.060 -1.483 1.00 15.00 C ATOM 100 CG TRP A 177 5.131 -1.397 -0.626 1.00 15.00 C ATOM 101 CD1 TRP A 177 4.473 -0.270 -0.919 1.00 15.00 C ATOM 102 CD2 TRP A 177 4.695 -1.802 0.664 1.00 15.00 C ATOM 103 NE1 TRP A 177 3.547 -0.007 0.036 1.00 15.00 N ATOM 104 CE2 TRP A 177 3.668 -0.930 1.038 1.00 15.00 C ATOM 105 CE3 TRP A 177 5.038 -2.834 1.521 1.00 15.00 C ATOM 106 CZ2 TRP A 177 2.965 -1.070 2.238 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.363 -2.946 2.709 1.00 15.00 C ATOM 108 CH2 TRP A 177 3.338 -2.085 3.048 1.00 15.00 C ATOM 0 H TRP A 177 7.135 -3.253 -3.722 1.00 15.00 H new ATOM 0 HA TRP A 177 4.832 -3.732 -1.918 1.00 15.00 H new ATOM 0 HB2 TRP A 177 6.855 -2.578 -0.855 1.00 15.00 H new ATOM 0 HB3 TRP A 177 6.678 -1.305 -2.047 1.00 15.00 H new ATOM 0 HD1 TRP A 177 4.653 0.342 -1.790 1.00 15.00 H new ATOM 0 HE1 TRP A 177 2.870 0.756 0.011 1.00 15.00 H new ATOM 0 HE3 TRP A 177 5.818 -3.534 1.260 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 2.162 -0.399 2.505 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 4.641 -3.729 3.399 1.00 15.00 H new ATOM 0 HH2 TRP A 177 2.821 -2.227 3.985 1.00 15.00 H new ATOM 119 N GLU A 178 3.370 -2.102 -3.171 1.00 15.00 N ATOM 120 CA GLU A 178 2.400 -1.523 -4.101 1.00 15.00 C ATOM 121 C GLU A 178 1.790 -0.237 -3.543 1.00 15.00 C ATOM 122 O GLU A 178 1.513 -0.142 -2.348 1.00 15.00 O ATOM 123 CB GLU A 178 1.276 -2.525 -4.365 1.00 15.00 C ATOM 124 CG GLU A 178 0.272 -2.056 -5.401 1.00 15.00 C ATOM 125 CD GLU A 178 0.921 -1.777 -6.737 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.433 -0.661 -6.936 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 0.931 -2.680 -7.595 1.00 15.00 O ATOM 0 H GLU A 178 2.992 -2.289 -2.242 1.00 15.00 H new ATOM 0 HA GLU A 178 2.927 -1.288 -5.026 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.712 -3.468 -4.695 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.753 -2.726 -3.430 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.501 -2.815 -5.525 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.222 -1.153 -5.043 1.00 15.00 H new ATOM 134 N MET A 179 1.526 0.719 -4.428 1.00 15.00 N ATOM 135 CA MET A 179 0.882 1.970 -4.041 1.00 15.00 C ATOM 136 C MET A 179 -0.555 2.010 -4.537 1.00 15.00 C ATOM 137 O MET A 179 -0.813 1.855 -5.735 1.00 15.00 O ATOM 138 CB MET A 179 1.615 3.180 -4.623 1.00 15.00 C ATOM 139 CG MET A 179 3.066 3.288 -4.222 1.00 15.00 C ATOM 140 SD MET A 179 3.274 3.766 -2.502 1.00 15.00 S ATOM 141 CE MET A 179 2.907 5.517 -2.604 1.00 15.00 C ATOM 0 H MET A 179 1.749 0.651 -5.421 1.00 15.00 H new ATOM 0 HA MET A 179 0.909 2.015 -2.952 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.554 3.136 -5.710 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.097 4.087 -4.311 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.558 2.330 -4.391 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.562 4.019 -4.861 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.558 6.065 -1.923 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.073 5.865 -3.624 1.00 15.00 H new ATOM 0 HE3 MET A 179 1.866 5.687 -2.328 1.00 15.00 H new ATOM 151 N ALA A 180 -1.485 2.219 -3.624 1.00 15.00 N ATOM 152 CA ALA A 180 -2.863 2.489 -3.989 1.00 15.00 C ATOM 153 C ALA A 180 -3.319 3.784 -3.330 1.00 15.00 C ATOM 154 O ALA A 180 -3.808 3.790 -2.197 1.00 15.00 O ATOM 155 CB ALA A 180 -3.769 1.326 -3.616 1.00 15.00 C ATOM 0 H ALA A 180 -1.310 2.207 -2.619 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.927 2.606 -5.071 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.795 1.558 -3.902 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.441 0.427 -4.138 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.721 1.158 -2.540 1.00 15.00 H new ATOM 161 N LYS A 181 -3.115 4.890 -4.030 1.00 15.00 N ATOM 162 CA LYS A 181 -3.412 6.205 -3.489 1.00 15.00 C ATOM 163 C LYS A 181 -4.757 6.702 -4.007 1.00 15.00 C ATOM 164 O LYS A 181 -4.918 6.940 -5.206 1.00 15.00 O ATOM 165 CB LYS A 181 -2.307 7.201 -3.863 1.00 15.00 C ATOM 166 CG LYS A 181 -0.900 6.768 -3.455 1.00 15.00 C ATOM 167 CD LYS A 181 0.134 7.854 -3.746 1.00 15.00 C ATOM 168 CE LYS A 181 0.472 7.971 -5.231 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.657 8.501 -6.043 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.743 4.901 -4.980 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.460 6.125 -2.403 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.327 7.358 -4.941 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.528 8.161 -3.397 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.887 6.529 -2.392 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.631 5.857 -3.989 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.242 8.812 -3.388 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.045 7.640 -3.187 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.337 8.624 -5.351 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.757 6.990 -5.612 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.289 9.148 -6.769 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -1.154 7.712 -6.503 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -1.318 9.014 -5.425 1.00 15.00 H new ATOM 183 N THR A 182 -5.723 6.841 -3.115 1.00 15.00 N ATOM 184 CA THR A 182 -7.036 7.330 -3.499 1.00 15.00 C ATOM 185 C THR A 182 -7.182 8.810 -3.148 1.00 15.00 C ATOM 186 O THR A 182 -6.849 9.225 -2.030 1.00 15.00 O ATOM 187 CB THR A 182 -8.160 6.526 -2.816 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.959 6.516 -1.400 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.204 5.096 -3.336 1.00 15.00 C ATOM 0 H THR A 182 -5.624 6.623 -2.124 1.00 15.00 H new ATOM 0 HA THR A 182 -7.127 7.203 -4.578 1.00 15.00 H new ATOM 0 HB THR A 182 -9.111 7.006 -3.048 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.064 6.170 -1.199 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.006 4.552 -2.837 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.386 5.105 -4.411 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.252 4.606 -3.133 1.00 15.00 H new ATOM 197 N SER A 183 -7.690 9.602 -4.098 1.00 15.00 N ATOM 198 CA SER A 183 -7.830 11.045 -3.918 1.00 15.00 C ATOM 199 C SER A 183 -8.804 11.381 -2.789 1.00 15.00 C ATOM 200 O SER A 183 -8.855 12.518 -2.317 1.00 15.00 O ATOM 201 CB SER A 183 -8.304 11.684 -5.221 1.00 15.00 C ATOM 202 OG SER A 183 -7.489 11.275 -6.306 1.00 15.00 O ATOM 0 H SER A 183 -8.012 9.262 -5.004 1.00 15.00 H new ATOM 0 HA SER A 183 -6.854 11.445 -3.645 1.00 15.00 H new ATOM 0 HB2 SER A 183 -9.340 11.405 -5.413 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.278 12.770 -5.130 1.00 15.00 H new ATOM 0 HG SER A 183 -7.810 11.694 -7.132 1.00 15.00 H new ATOM 208 N SER A 184 -9.581 10.389 -2.374 1.00 15.00 N ATOM 209 CA SER A 184 -10.538 10.555 -1.293 1.00 15.00 C ATOM 210 C SER A 184 -9.828 10.695 0.054 1.00 15.00 C ATOM 211 O SER A 184 -10.433 11.097 1.047 1.00 15.00 O ATOM 212 CB SER A 184 -11.499 9.370 -1.282 1.00 15.00 C ATOM 213 OG SER A 184 -10.806 8.166 -1.573 1.00 15.00 O ATOM 0 H SER A 184 -9.565 9.452 -2.776 1.00 15.00 H new ATOM 0 HA SER A 184 -11.104 11.472 -1.459 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.980 9.293 -0.307 1.00 15.00 H new ATOM 0 HB3 SER A 184 -12.289 9.528 -2.016 1.00 15.00 H new ATOM 0 HG SER A 184 -11.436 7.415 -1.561 1.00 15.00 H new ATOM 219 N GLY A 185 -8.548 10.345 0.088 1.00 15.00 N ATOM 220 CA GLY A 185 -7.773 10.512 1.298 1.00 15.00 C ATOM 221 C GLY A 185 -7.462 9.199 1.983 1.00 15.00 C ATOM 222 O GLY A 185 -7.418 9.131 3.213 1.00 15.00 O ATOM 0 H GLY A 185 -8.035 9.949 -0.700 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.840 11.021 1.058 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -8.319 11.156 1.988 1.00 15.00 H new ATOM 226 N GLN A 186 -7.255 8.150 1.197 1.00 15.00 N ATOM 227 CA GLN A 186 -6.859 6.865 1.755 1.00 15.00 C ATOM 228 C GLN A 186 -5.581 6.374 1.098 1.00 15.00 C ATOM 229 O GLN A 186 -5.576 6.012 -0.082 1.00 15.00 O ATOM 230 CB GLN A 186 -7.953 5.803 1.592 1.00 15.00 C ATOM 231 CG GLN A 186 -9.267 6.147 2.272 1.00 15.00 C ATOM 232 CD GLN A 186 -10.184 4.944 2.408 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.193 4.269 3.439 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.934 4.644 1.359 1.00 15.00 N ATOM 0 H GLN A 186 -7.354 8.163 0.182 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.693 7.019 2.821 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.137 5.649 0.529 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.587 4.857 1.992 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -9.064 6.559 3.261 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.775 6.924 1.701 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -10.899 5.228 0.523 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.547 3.829 1.387 1.00 15.00 H new ATOM 243 N ARG A 187 -4.494 6.386 1.851 1.00 15.00 N ATOM 244 CA ARG A 187 -3.239 5.853 1.356 1.00 15.00 C ATOM 245 C ARG A 187 -3.031 4.443 1.887 1.00 15.00 C ATOM 246 O ARG A 187 -2.490 4.243 2.974 1.00 15.00 O ATOM 247 CB ARG A 187 -2.048 6.760 1.720 1.00 15.00 C ATOM 248 CG ARG A 187 -1.955 7.113 3.199 1.00 15.00 C ATOM 249 CD ARG A 187 -0.677 7.876 3.519 1.00 15.00 C ATOM 250 NE ARG A 187 0.521 7.048 3.349 1.00 15.00 N ATOM 251 CZ ARG A 187 1.772 7.524 3.380 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.991 8.820 3.583 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.803 6.699 3.224 1.00 15.00 N ATOM 0 H ARG A 187 -4.456 6.756 2.801 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.291 5.819 0.268 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.125 6.265 1.418 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.119 7.682 1.143 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.818 7.714 3.484 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.992 6.200 3.794 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.607 8.751 2.872 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.721 8.241 4.545 1.00 15.00 H new ATOM 0 HE ARG A 187 0.393 6.047 3.198 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.204 9.455 3.716 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.946 9.178 3.606 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.641 5.702 3.080 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.756 7.063 3.248 1.00 15.00 H new ATOM 267 N TYR A 188 -3.513 3.463 1.141 1.00 15.00 N ATOM 268 CA TYR A 188 -3.355 2.081 1.541 1.00 15.00 C ATOM 269 C TYR A 188 -2.464 1.368 0.548 1.00 15.00 C ATOM 270 O TYR A 188 -2.587 1.549 -0.662 1.00 15.00 O ATOM 271 CB TYR A 188 -4.709 1.370 1.678 1.00 15.00 C ATOM 272 CG TYR A 188 -5.483 1.197 0.390 1.00 15.00 C ATOM 273 CD1 TYR A 188 -6.328 2.193 -0.081 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.380 0.021 -0.344 1.00 15.00 C ATOM 275 CE1 TYR A 188 -7.045 2.024 -1.250 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.095 -0.156 -1.509 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.926 0.847 -1.960 1.00 15.00 C ATOM 278 OH TYR A 188 -7.643 0.668 -3.119 1.00 15.00 O ATOM 0 H TYR A 188 -4.013 3.600 0.262 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.886 2.057 2.525 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -4.541 0.386 2.116 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -5.326 1.931 2.380 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -6.426 3.114 0.475 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.729 -0.767 0.004 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.695 2.809 -1.606 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.005 -1.077 -2.066 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.252 1.214 -3.833 1.00 15.00 H new ATOM 288 N PHE A 189 -1.569 0.560 1.058 1.00 15.00 N ATOM 289 CA PHE A 189 -0.557 -0.056 0.234 1.00 15.00 C ATOM 290 C PHE A 189 -0.687 -1.580 0.232 1.00 15.00 C ATOM 291 O PHE A 189 -1.118 -2.177 1.217 1.00 15.00 O ATOM 292 CB PHE A 189 0.817 0.313 0.761 1.00 15.00 C ATOM 293 CG PHE A 189 1.206 1.773 0.715 1.00 15.00 C ATOM 294 CD1 PHE A 189 0.583 2.656 -0.150 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.223 2.254 1.547 1.00 15.00 C ATOM 296 CE1 PHE A 189 0.960 3.985 -0.192 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.595 3.582 1.506 1.00 15.00 C ATOM 298 CZ PHE A 189 1.966 4.447 0.636 1.00 15.00 C ATOM 0 H PHE A 189 -1.520 0.312 2.046 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.690 0.307 -0.785 1.00 15.00 H new ATOM 0 HB2 PHE A 189 0.883 -0.021 1.796 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.558 -0.252 0.196 1.00 15.00 H new ATOM 0 HD1 PHE A 189 -0.205 2.303 -0.798 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.721 1.580 2.228 1.00 15.00 H new ATOM 0 HE1 PHE A 189 0.468 4.664 -0.873 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.379 3.944 2.155 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.259 5.486 0.601 1.00 15.00 H new ATOM 308 N LEU A 190 -0.291 -2.210 -0.868 1.00 15.00 N ATOM 309 CA LEU A 190 -0.237 -3.670 -0.937 1.00 15.00 C ATOM 310 C LEU A 190 1.186 -4.188 -0.738 1.00 15.00 C ATOM 311 O LEU A 190 2.152 -3.528 -1.102 1.00 15.00 O ATOM 312 CB LEU A 190 -0.727 -4.204 -2.285 1.00 15.00 C ATOM 313 CG LEU A 190 -2.213 -4.519 -2.404 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.426 -5.446 -3.590 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.738 -5.155 -1.128 1.00 15.00 C ATOM 0 H LEU A 190 -0.003 -1.736 -1.724 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.890 -4.022 -0.138 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.473 -3.472 -3.052 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.169 -5.112 -2.513 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.765 -3.592 -2.559 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.487 -5.678 -3.684 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.079 -4.958 -4.501 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.865 -6.368 -3.436 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.801 -5.370 -1.239 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.199 -6.082 -0.935 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.592 -4.470 -0.293 1.00 15.00 H new ATOM 327 N ASN A 191 1.306 -5.386 -0.183 1.00 15.00 N ATOM 328 CA ASN A 191 2.564 -6.110 -0.199 1.00 15.00 C ATOM 329 C ASN A 191 2.429 -7.214 -1.231 1.00 15.00 C ATOM 330 O ASN A 191 1.663 -8.161 -1.015 1.00 15.00 O ATOM 331 CB ASN A 191 2.918 -6.762 1.153 1.00 15.00 C ATOM 332 CG ASN A 191 2.864 -5.846 2.368 1.00 15.00 C ATOM 333 OD1 ASN A 191 3.686 -5.970 3.272 1.00 15.00 O ATOM 334 ND2 ASN A 191 1.882 -4.964 2.434 1.00 15.00 N ATOM 0 H ASN A 191 0.543 -5.876 0.285 1.00 15.00 H new ATOM 0 HA ASN A 191 3.357 -5.398 -0.426 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.237 -7.597 1.321 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.922 -7.179 1.081 1.00 15.00 H new ATOM 0 HD21 ASN A 191 1.791 -4.362 3.253 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.215 -4.885 1.666 1.00 15.00 H new ATOM 341 N HIS A 192 3.147 -7.088 -2.350 1.00 15.00 N ATOM 342 CA HIS A 192 3.042 -8.051 -3.455 1.00 15.00 C ATOM 343 C HIS A 192 3.695 -9.380 -3.097 1.00 15.00 C ATOM 344 O HIS A 192 3.618 -10.348 -3.850 1.00 15.00 O ATOM 345 CB HIS A 192 3.683 -7.501 -4.736 1.00 15.00 C ATOM 346 CG HIS A 192 2.770 -6.653 -5.573 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.984 -7.166 -6.582 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.530 -5.322 -5.559 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.301 -6.189 -7.147 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.612 -5.058 -6.548 1.00 15.00 N ATOM 0 H HIS A 192 3.808 -6.329 -2.517 1.00 15.00 H new ATOM 0 HA HIS A 192 1.979 -8.215 -3.631 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.559 -6.912 -4.465 1.00 15.00 H new ATOM 0 HB3 HIS A 192 4.036 -8.338 -5.339 1.00 15.00 H new ATOM 0 HD2 HIS A 192 2.977 -4.599 -4.893 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.603 -6.298 -7.964 1.00 15.00 H new ATOM 0 HE2 HIS A 192 1.235 -4.139 -6.779 1.00 15.00 H new ATOM 359 N ILE A 193 4.326 -9.420 -1.938 1.00 15.00 N ATOM 360 CA ILE A 193 5.010 -10.619 -1.485 1.00 15.00 C ATOM 361 C ILE A 193 4.052 -11.486 -0.683 1.00 15.00 C ATOM 362 O ILE A 193 3.972 -12.697 -0.877 1.00 15.00 O ATOM 363 CB ILE A 193 6.209 -10.260 -0.580 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.878 -8.974 -1.065 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.211 -11.407 -0.549 1.00 15.00 C ATOM 366 CD1 ILE A 193 7.041 -7.942 0.027 1.00 15.00 C ATOM 0 H ILE A 193 4.380 -8.634 -1.291 1.00 15.00 H new ATOM 0 HA ILE A 193 5.366 -11.154 -2.365 1.00 15.00 H new ATOM 0 HB ILE A 193 5.843 -10.095 0.433 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.857 -9.215 -1.478 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.286 -8.547 -1.875 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.051 -11.140 0.093 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.727 -12.302 -0.159 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.573 -11.601 -1.559 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.522 -7.053 -0.381 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.062 -7.675 0.424 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.657 -8.353 0.827 1.00 15.00 H new ATOM 378 N ASP A 194 3.304 -10.839 0.194 1.00 15.00 N ATOM 379 CA ASP A 194 2.419 -11.533 1.120 1.00 15.00 C ATOM 380 C ASP A 194 0.973 -11.506 0.625 1.00 15.00 C ATOM 381 O ASP A 194 0.131 -12.253 1.128 1.00 15.00 O ATOM 382 CB ASP A 194 2.520 -10.891 2.507 1.00 15.00 C ATOM 383 CG ASP A 194 1.876 -11.719 3.605 1.00 15.00 C ATOM 384 OD1 ASP A 194 2.523 -12.669 4.088 1.00 15.00 O ATOM 385 OD2 ASP A 194 0.733 -11.417 4.003 1.00 15.00 O1- ATOM 0 H ASP A 194 3.291 -9.823 0.286 1.00 15.00 H new ATOM 0 HA ASP A 194 2.730 -12.576 1.182 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.571 -10.733 2.750 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.048 -9.909 2.479 1.00 15.00 H new ATOM 390 N GLN A 195 0.693 -10.628 -0.349 1.00 15.00 N ATOM 391 CA GLN A 195 -0.674 -10.405 -0.848 1.00 15.00 C ATOM 392 C GLN A 195 -1.503 -9.779 0.270 1.00 15.00 C ATOM 393 O GLN A 195 -2.721 -9.944 0.345 1.00 15.00 O ATOM 394 CB GLN A 195 -1.295 -11.729 -1.328 1.00 15.00 C ATOM 395 CG GLN A 195 -2.507 -11.554 -2.231 1.00 15.00 C ATOM 396 CD GLN A 195 -3.164 -12.874 -2.590 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.801 -13.521 -3.574 1.00 15.00 O ATOM 398 NE2 GLN A 195 -4.145 -13.277 -1.799 1.00 15.00 N ATOM 0 H GLN A 195 1.400 -10.056 -0.811 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.654 -9.728 -1.702 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.537 -12.301 -1.862 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.585 -12.318 -0.458 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.236 -10.913 -1.734 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.204 -11.043 -3.145 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.416 -12.712 -0.994 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.631 -14.152 -1.994 1.00 15.00 H new ATOM 407 N THR A 196 -0.832 -8.997 1.103 1.00 15.00 N ATOM 408 CA THR A 196 -1.462 -8.428 2.290 1.00 15.00 C ATOM 409 C THR A 196 -1.545 -6.915 2.155 1.00 15.00 C ATOM 410 O THR A 196 -0.729 -6.308 1.469 1.00 15.00 O ATOM 411 CB THR A 196 -0.710 -8.809 3.591 1.00 15.00 C ATOM 412 OG1 THR A 196 -1.590 -8.702 4.716 1.00 15.00 O ATOM 413 CG2 THR A 196 0.499 -7.915 3.826 1.00 15.00 C ATOM 0 H THR A 196 0.148 -8.741 0.981 1.00 15.00 H new ATOM 0 HA THR A 196 -2.466 -8.846 2.363 1.00 15.00 H new ATOM 0 HB THR A 196 -0.365 -9.837 3.477 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.107 -8.946 5.533 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.999 -8.214 4.747 1.00 15.00 H new ATOM 0 HG22 THR A 196 1.191 -8.012 2.990 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.174 -6.878 3.910 1.00 15.00 H new ATOM 421 N THR A 197 -2.547 -6.308 2.761 1.00 15.00 N ATOM 422 CA THR A 197 -2.723 -4.875 2.642 1.00 15.00 C ATOM 423 C THR A 197 -2.264 -4.156 3.910 1.00 15.00 C ATOM 424 O THR A 197 -2.827 -4.353 4.988 1.00 15.00 O ATOM 425 CB THR A 197 -4.186 -4.528 2.338 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.700 -5.454 1.374 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.292 -3.114 1.788 1.00 15.00 C ATOM 0 H THR A 197 -3.245 -6.780 3.335 1.00 15.00 H new ATOM 0 HA THR A 197 -2.104 -4.535 1.812 1.00 15.00 H new ATOM 0 HB THR A 197 -4.765 -4.591 3.260 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.635 -5.237 1.178 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.336 -2.883 1.577 1.00 15.00 H new ATOM 0 HG22 THR A 197 -3.905 -2.408 2.523 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.711 -3.036 0.869 1.00 15.00 H new ATOM 435 N THR A 198 -1.243 -3.322 3.765 1.00 15.00 N ATOM 436 CA THR A 198 -0.656 -2.610 4.887 1.00 15.00 C ATOM 437 C THR A 198 -0.926 -1.096 4.777 1.00 15.00 C ATOM 438 O THR A 198 -0.495 -0.455 3.818 1.00 15.00 O ATOM 439 CB THR A 198 0.874 -2.875 4.963 1.00 15.00 C ATOM 440 OG1 THR A 198 1.107 -4.276 5.159 1.00 15.00 O ATOM 441 CG2 THR A 198 1.519 -2.093 6.099 1.00 15.00 C ATOM 0 H THR A 198 -0.801 -3.122 2.868 1.00 15.00 H new ATOM 0 HA THR A 198 -1.122 -2.979 5.801 1.00 15.00 H new ATOM 0 HB THR A 198 1.321 -2.545 4.025 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.071 -4.444 5.205 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.589 -2.302 6.123 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.361 -1.026 5.942 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.070 -2.391 7.047 1.00 15.00 H new ATOM 449 N TRP A 199 -1.666 -0.534 5.743 1.00 15.00 N ATOM 450 CA TRP A 199 -1.910 0.910 5.794 1.00 15.00 C ATOM 451 C TRP A 199 -0.702 1.637 6.387 1.00 15.00 C ATOM 452 O TRP A 199 -0.615 2.867 6.358 1.00 15.00 O ATOM 453 CB TRP A 199 -3.137 1.224 6.660 1.00 15.00 C ATOM 454 CG TRP A 199 -4.460 0.876 6.041 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.129 -0.316 6.123 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.293 1.746 5.262 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.316 -0.235 5.451 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.439 1.013 4.906 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.181 3.072 4.827 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.464 1.558 4.141 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.204 3.611 4.066 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.330 2.852 3.731 1.00 15.00 C ATOM 0 H TRP A 199 -2.105 -1.060 6.499 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.084 1.250 4.773 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.043 0.687 7.604 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.133 2.288 6.896 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.771 -1.192 6.643 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.001 -0.986 5.369 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.313 3.663 5.080 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.336 0.977 3.880 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.132 4.633 3.726 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.111 3.300 3.134 1.00 15.00 H new ATOM 473 N GLN A 200 0.217 0.863 6.938 1.00 15.00 N ATOM 474 CA GLN A 200 1.349 1.402 7.678 1.00 15.00 C ATOM 475 C GLN A 200 2.544 1.658 6.768 1.00 15.00 C ATOM 476 O GLN A 200 2.903 0.813 5.947 1.00 15.00 O ATOM 477 CB GLN A 200 1.734 0.420 8.784 1.00 15.00 C ATOM 478 CG GLN A 200 2.996 0.792 9.542 1.00 15.00 C ATOM 479 CD GLN A 200 3.321 -0.210 10.626 1.00 15.00 C ATOM 480 OE1 GLN A 200 2.424 -0.818 11.209 1.00 15.00 O ATOM 481 NE2 GLN A 200 4.600 -0.409 10.888 1.00 15.00 N ATOM 0 H GLN A 200 0.201 -0.156 6.886 1.00 15.00 H new ATOM 0 HA GLN A 200 1.056 2.359 8.110 1.00 15.00 H new ATOM 0 HB2 GLN A 200 0.908 0.347 9.492 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.867 -0.569 8.345 1.00 15.00 H new ATOM 0 HG2 GLN A 200 3.832 0.856 8.845 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.874 1.780 9.986 1.00 15.00 H new ATOM 0 HE21 GLN A 200 5.312 0.117 10.381 1.00 15.00 H new ATOM 0 HE22 GLN A 200 4.876 -1.088 11.597 1.00 15.00 H new ATOM 490 N ASP A 201 3.154 2.828 6.927 1.00 15.00 N ATOM 491 CA ASP A 201 4.392 3.154 6.229 1.00 15.00 C ATOM 492 C ASP A 201 5.491 2.164 6.604 1.00 15.00 C ATOM 493 O ASP A 201 5.882 2.062 7.769 1.00 15.00 O ATOM 494 CB ASP A 201 4.836 4.583 6.558 1.00 15.00 C ATOM 495 CG ASP A 201 6.167 4.939 5.925 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.224 5.070 4.688 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 7.163 5.086 6.664 1.00 15.00 O ATOM 0 H ASP A 201 2.809 3.569 7.536 1.00 15.00 H new ATOM 0 HA ASP A 201 4.208 3.085 5.157 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.075 5.284 6.215 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.910 4.697 7.640 1.00 15.00 H new ATOM 502 N PRO A 202 6.003 1.428 5.609 1.00 15.00 N ATOM 503 CA PRO A 202 6.996 0.373 5.818 1.00 15.00 C ATOM 504 C PRO A 202 8.348 0.911 6.277 1.00 15.00 C ATOM 505 O PRO A 202 9.221 0.151 6.687 1.00 15.00 O ATOM 506 CB PRO A 202 7.101 -0.329 4.459 1.00 15.00 C ATOM 507 CG PRO A 202 6.547 0.613 3.464 1.00 15.00 C ATOM 508 CD PRO A 202 5.644 1.581 4.188 1.00 15.00 C ATOM 0 HA PRO A 202 6.693 -0.303 6.618 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.137 -0.575 4.227 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.544 -1.266 4.461 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.350 1.148 2.957 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.990 0.074 2.698 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.803 2.604 3.846 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.593 1.348 4.017 1.00 15.00 H new ATOM 516 N ARG A 203 8.547 2.214 6.139 1.00 15.00 N ATOM 517 CA ARG A 203 9.803 2.831 6.542 1.00 15.00 C ATOM 518 C ARG A 203 9.755 3.304 7.991 1.00 15.00 C ATOM 519 O ARG A 203 10.792 3.609 8.579 1.00 15.00 O ATOM 520 CB ARG A 203 10.174 3.981 5.602 1.00 15.00 C ATOM 521 CG ARG A 203 10.972 3.531 4.387 1.00 15.00 C ATOM 522 CD ARG A 203 10.282 2.393 3.650 1.00 15.00 C ATOM 523 NE ARG A 203 11.176 1.723 2.711 1.00 15.00 N ATOM 524 CZ ARG A 203 11.525 0.439 2.809 1.00 15.00 C ATOM 525 NH1 ARG A 203 11.106 -0.288 3.843 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 12.302 -0.115 1.888 1.00 15.00 N ATOM 0 H ARG A 203 7.860 2.861 5.753 1.00 15.00 H new ATOM 0 HA ARG A 203 10.580 2.070 6.471 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.262 4.476 5.267 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.753 4.721 6.155 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.109 4.374 3.709 1.00 15.00 H new ATOM 0 HG3 ARG A 203 11.965 3.211 4.702 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.908 1.668 4.373 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.418 2.782 3.112 1.00 15.00 H new ATOM 0 HE ARG A 203 11.555 2.267 1.936 1.00 15.00 H new ATOM 0 HH11 ARG A 203 10.518 0.137 4.560 1.00 15.00 H new ATOM 0 HH12 ARG A 203 11.373 -1.270 3.918 1.00 15.00 H new ATOM 0 HH21 ARG A 203 12.635 0.441 1.101 1.00 15.00 H new ATOM 0 HH22 ARG A 203 12.566 -1.097 1.967 1.00 15.00 H new ATOM 540 N LYS A 204 8.556 3.381 8.561 1.00 15.00 N ATOM 541 CA LYS A 204 8.406 3.756 9.963 1.00 15.00 C ATOM 542 C LYS A 204 8.723 2.569 10.870 1.00 15.00 C ATOM 543 O LYS A 204 9.126 2.739 12.024 1.00 15.00 O ATOM 544 CB LYS A 204 6.989 4.275 10.246 1.00 15.00 C ATOM 545 CG LYS A 204 6.741 4.600 11.713 1.00 15.00 C ATOM 546 CD LYS A 204 5.340 5.142 11.963 1.00 15.00 C ATOM 547 CE LYS A 204 5.257 6.651 11.760 1.00 15.00 C ATOM 548 NZ LYS A 204 5.345 7.048 10.330 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.679 3.190 8.077 1.00 15.00 H new ATOM 0 HA LYS A 204 9.112 4.559 10.174 1.00 15.00 H new ATOM 0 HB2 LYS A 204 6.813 5.170 9.649 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.265 3.528 9.921 1.00 15.00 H new ATOM 0 HG2 LYS A 204 6.891 3.701 12.311 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.475 5.332 12.048 1.00 15.00 H new ATOM 0 HD2 LYS A 204 4.637 4.648 11.292 1.00 15.00 H new ATOM 0 HD3 LYS A 204 5.035 4.897 12.980 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.319 7.017 12.177 1.00 15.00 H new ATOM 0 HE3 LYS A 204 6.062 7.132 12.316 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 4.779 7.906 10.172 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 6.337 7.238 10.083 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 4.980 6.278 9.733 1.00 15.00 H new ATOM 562 N ALA A 205 8.520 1.370 10.341 1.00 15.00 N ATOM 563 CA ALA A 205 8.777 0.141 11.076 1.00 15.00 C ATOM 564 C ALA A 205 8.789 -1.042 10.120 1.00 15.00 C ATOM 565 O ALA A 205 9.888 -1.550 9.809 1.00 15.00 O ATOM 566 CB ALA A 205 7.730 -0.066 12.164 1.00 15.00 C ATOM 567 OXT ALA A 205 7.700 -1.442 9.664 1.00 15.00 O ATOM 0 H ALA A 205 8.174 1.223 9.393 1.00 15.00 H new ATOM 0 HA ALA A 205 9.753 0.220 11.555 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.941 -0.991 12.701 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.758 0.772 12.860 1.00 15.00 H new ATOM 0 HB3 ALA A 205 6.741 -0.128 11.710 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 1.074 -1.080 -9.785 1.00 15.00 N ATOM 575 CA SER B 201 0.954 -2.098 -10.853 1.00 15.00 C ATOM 576 C SER B 201 -0.360 -2.867 -10.724 1.00 15.00 C ATOM 577 O SER B 201 -0.767 -3.580 -11.643 1.00 15.00 O ATOM 578 CB SER B 201 2.144 -3.066 -10.795 1.00 15.00 C ATOM 579 OG SER B 201 2.103 -4.016 -11.852 1.00 15.00 O ATOM 0 HA SER B 201 0.958 -1.588 -11.817 1.00 15.00 H new ATOM 0 HB2 SER B 201 3.075 -2.502 -10.849 1.00 15.00 H new ATOM 0 HB3 SER B 201 2.143 -3.587 -9.838 1.00 15.00 H new ATOM 0 HG SER B 201 1.186 -4.091 -12.189 1.00 15.00 H new ATOM 587 N THR B 202 -1.009 -2.749 -9.573 1.00 15.00 N ATOM 588 CA THR B 202 -2.270 -3.427 -9.331 1.00 15.00 C ATOM 589 C THR B 202 -3.148 -2.588 -8.406 1.00 15.00 C ATOM 590 O THR B 202 -2.653 -1.988 -7.450 1.00 15.00 O ATOM 591 CB THR B 202 -2.034 -4.816 -8.697 1.00 15.00 C ATOM 592 OG1 THR B 202 -1.050 -5.534 -9.452 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.322 -5.627 -8.649 1.00 15.00 C ATOM 0 H THR B 202 -0.678 -2.186 -8.790 1.00 15.00 H new ATOM 0 HA THR B 202 -2.773 -3.559 -10.289 1.00 15.00 H new ATOM 0 HB THR B 202 -1.682 -4.664 -7.676 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.018 -6.464 -9.146 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.123 -6.599 -8.198 1.00 15.00 H new ATOM 0 HG22 THR B 202 -4.065 -5.096 -8.054 1.00 15.00 H new ATOM 0 HG23 THR B 202 -3.701 -5.768 -9.661 1.00 15.00 H new ATOM 601 N TYR B 203 -4.438 -2.532 -8.700 1.00 15.00 N ATOM 602 CA TYR B 203 -5.367 -1.772 -7.881 1.00 15.00 C ATOM 603 C TYR B 203 -6.396 -2.700 -7.247 1.00 15.00 C ATOM 604 O TYR B 203 -7.213 -3.300 -7.944 1.00 15.00 O ATOM 605 CB TYR B 203 -6.067 -0.694 -8.718 1.00 15.00 C ATOM 606 CG TYR B 203 -7.018 0.177 -7.923 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.542 1.203 -7.116 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.392 -0.030 -7.977 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.407 1.996 -6.384 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.263 0.759 -7.249 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.766 1.770 -6.454 1.00 15.00 C ATOM 612 OH TYR B 203 -9.630 2.563 -5.729 1.00 15.00 O ATOM 0 H TYR B 203 -4.864 -3.003 -9.498 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.804 -1.281 -7.088 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.311 -0.060 -9.182 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.619 -1.176 -9.525 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.479 1.384 -7.059 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -8.785 -0.821 -8.598 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -7.020 2.788 -5.760 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.327 0.584 -7.303 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.552 2.274 -5.890 1.00 15.00 H new ATOM 622 N PRO B 204 -6.338 -2.859 -5.919 1.00 15.00 N ATOM 623 CA PRO B 204 -7.313 -3.639 -5.171 1.00 15.00 C ATOM 624 C PRO B 204 -8.482 -2.773 -4.706 1.00 15.00 C ATOM 625 O PRO B 204 -8.957 -1.910 -5.443 1.00 15.00 O ATOM 626 CB PRO B 204 -6.486 -4.125 -3.984 1.00 15.00 C ATOM 627 CG PRO B 204 -5.524 -3.013 -3.717 1.00 15.00 C ATOM 628 CD PRO B 204 -5.303 -2.298 -5.030 1.00 15.00 C ATOM 0 HA PRO B 204 -7.769 -4.441 -5.752 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.115 -4.322 -3.116 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.965 -5.053 -4.217 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.923 -2.329 -2.967 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.584 -3.402 -3.326 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.413 -1.219 -4.921 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.301 -2.479 -5.420 1.00 15.00 H new ATOM 636 N HIS B 205 -8.963 -3.025 -3.499 1.00 15.00 N ATOM 637 CA HIS B 205 -9.992 -2.191 -2.902 1.00 15.00 C ATOM 638 C HIS B 205 -9.623 -1.910 -1.451 1.00 15.00 C ATOM 639 O HIS B 205 -9.159 -2.806 -0.743 1.00 15.00 O ATOM 640 CB HIS B 205 -11.364 -2.871 -2.987 1.00 15.00 C ATOM 641 CG HIS B 205 -12.505 -1.913 -2.812 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.299 -1.491 -3.854 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.952 -1.260 -1.718 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.175 -0.614 -3.407 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.989 -0.448 -2.111 1.00 15.00 N ATOM 0 H HIS B 205 -8.656 -3.802 -2.913 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.055 -1.251 -3.451 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.458 -3.367 -3.953 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.427 -3.646 -2.223 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.564 -1.358 -0.715 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.923 -0.113 -4.004 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.523 0.175 -1.505 1.00 15.00 H new HETATM 654 N SEP B 206 -9.839 -0.673 -1.025 1.00 15.00 N HETATM 655 CA SEP B 206 -9.467 -0.220 0.309 1.00 15.00 C HETATM 656 CB SEP B 206 -9.947 1.221 0.517 1.00 15.00 C HETATM 657 OG SEP B 206 -11.289 1.386 0.090 1.00 15.00 O HETATM 658 C SEP B 206 -10.004 -1.147 1.407 1.00 15.00 C HETATM 659 O SEP B 206 -11.211 -1.343 1.548 1.00 15.00 O HETATM 660 P SEP B 206 -11.708 1.998 -1.357 1.00 15.00 P HETATM 661 O1P SEP B 206 -13.175 2.077 -1.421 1.00 15.00 O HETATM 662 O2P SEP B 206 -11.113 3.333 -1.500 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.208 1.098 -2.403 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.864 1.485 1.571 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -9.301 1.904 -0.035 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.380 -0.249 0.385 1.00 15.00 H new HETATM 0 H SEP B 206 -10.343 -0.048 -1.654 1.00 15.00 H new ATOM 668 N PRO B 207 -9.080 -1.751 2.177 1.00 15.00 N ATOM 669 CA PRO B 207 -9.398 -2.681 3.270 1.00 15.00 C ATOM 670 C PRO B 207 -10.384 -2.135 4.311 1.00 15.00 C ATOM 671 O PRO B 207 -10.910 -2.898 5.120 1.00 15.00 O ATOM 672 CB PRO B 207 -8.042 -2.973 3.936 1.00 15.00 C ATOM 673 CG PRO B 207 -7.031 -2.116 3.252 1.00 15.00 C ATOM 674 CD PRO B 207 -7.635 -1.614 1.976 1.00 15.00 C ATOM 0 HA PRO B 207 -9.899 -3.560 2.865 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.079 -2.750 5.002 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.783 -4.027 3.840 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.744 -1.281 3.892 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.125 -2.686 3.046 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.357 -0.577 1.786 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.296 -2.197 1.120 1.00 15.00 H new ATOM 682 N THR B 208 -10.617 -0.830 4.317 1.00 15.00 N ATOM 683 CA THR B 208 -11.536 -0.235 5.281 1.00 15.00 C ATOM 684 C THR B 208 -12.609 0.598 4.584 1.00 15.00 C ATOM 685 O THR B 208 -13.100 1.579 5.141 1.00 15.00 O ATOM 686 CB THR B 208 -10.783 0.642 6.302 1.00 15.00 C ATOM 687 OG1 THR B 208 -10.017 1.644 5.624 1.00 15.00 O ATOM 688 CG2 THR B 208 -9.862 -0.205 7.166 1.00 15.00 C ATOM 0 H THR B 208 -10.187 -0.167 3.672 1.00 15.00 H new ATOM 0 HA THR B 208 -12.019 -1.056 5.810 1.00 15.00 H new ATOM 0 HB THR B 208 -11.521 1.124 6.944 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.100 1.324 5.496 1.00 15.00 H new ATOM 0 HG21 THR B 208 -9.341 0.435 7.879 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.450 -0.947 7.707 1.00 15.00 H new ATOM 0 HG23 THR B 208 -9.133 -0.711 6.533 1.00 15.00 H new ATOM 696 N SER B 209 -12.969 0.193 3.370 1.00 15.00 N ATOM 697 CA SER B 209 -13.990 0.886 2.595 1.00 15.00 C ATOM 698 C SER B 209 -15.335 0.881 3.322 1.00 15.00 C ATOM 699 O SER B 209 -15.988 -0.189 3.367 1.00 15.00 O ATOM 700 CB SER B 209 -14.132 0.226 1.224 1.00 15.00 C ATOM 701 OG SER B 209 -14.411 -1.159 1.356 1.00 15.00 O ATOM 702 OXT SER B 209 -15.742 1.942 3.837 1.00 15.00 O ATOM 0 H SER B 209 -12.565 -0.617 2.900 1.00 15.00 H new ATOM 0 HA SER B 209 -13.680 1.923 2.469 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.932 0.710 0.664 1.00 15.00 H new ATOM 0 HB3 SER B 209 -13.214 0.363 0.653 1.00 15.00 H new ATOM 0 HG SER B 209 -15.033 -1.298 2.101 1.00 15.00 H new TER 708 SER B 209