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 188 TYR OH : rot -17:sc= 1.25 USER MOD Set 1.2: B 203 TYR OH : rot -131:sc= 0.458 USER MOD Set 2.1: A 191 ASN : amide:sc= -0.162 K(o=-1,f=-0.023) USER MOD Set 2.2: A 196 THR OG1 : rot 180:sc= -0.878 USER MOD Set 3.1: A 182 THR OG1 : rot 109:sc= -3.55! USER MOD Set 3.2: A 184 SER OG : rot 153:sc= 0.363 USER MOD Set 3.3: A 186 GLN : amide:sc= -0.109 X(o=-3.3,f=-3.4) USER MOD Single : A 179 MET CE :methyl -160:sc= -0.103 (180deg=-0.538) USER MOD Single : A 181 LYS NZ :NH3+ -111:sc= -1.38 (180deg=-3.93!) USER MOD Single : A 183 SER OG : rot -29:sc= 0.079 USER MOD Single : A 192 HIS : no HD1:sc= 0.0449 K(o=0.045,f=-5.6!) USER MOD Single : A 195 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.00012) USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 198 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.22) USER MOD Single : A 204 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.101) USER MOD Single : B 201 SER OG : rot 39:sc= 0.0621 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 205 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 208 THR OG1 : rot 47:sc= 0.0128 USER MOD Single : B 209 SER OG : rot -1:sc= 0.226 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.461 3.638 -4.070 1.00 15.00 N ATOM 2 CA ASP A 170 15.360 2.646 -4.113 1.00 15.00 C ATOM 3 C ASP A 170 14.778 2.395 -2.726 1.00 15.00 C ATOM 4 O ASP A 170 13.698 1.833 -2.598 1.00 15.00 O ATOM 5 CB ASP A 170 15.857 1.318 -4.688 1.00 15.00 C ATOM 6 CG ASP A 170 16.494 1.474 -6.049 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.690 1.821 -6.108 1.00 15.00 O ATOM 8 OD2 ASP A 170 15.808 1.249 -7.066 1.00 15.00 O1- ATOM 0 HA ASP A 170 14.580 3.059 -4.753 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.580 0.877 -4.001 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.021 0.622 -4.760 1.00 15.00 H new ATOM 15 N VAL A 171 15.499 2.798 -1.684 1.00 15.00 N ATOM 16 CA VAL A 171 15.082 2.506 -0.313 1.00 15.00 C ATOM 17 C VAL A 171 13.908 3.384 0.204 1.00 15.00 C ATOM 18 O VAL A 171 13.124 2.898 1.019 1.00 15.00 O ATOM 19 CB VAL A 171 16.284 2.567 0.669 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.851 3.973 0.789 1.00 15.00 C ATOM 21 CG2 VAL A 171 15.892 2.020 2.034 1.00 15.00 C ATOM 0 H VAL A 171 16.369 3.324 -1.760 1.00 15.00 H new ATOM 0 HA VAL A 171 14.697 1.487 -0.348 1.00 15.00 H new ATOM 0 HB VAL A 171 17.073 1.937 0.257 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.689 3.969 1.486 1.00 15.00 H new ATOM 0 HG12 VAL A 171 17.193 4.312 -0.189 1.00 15.00 H new ATOM 0 HG13 VAL A 171 16.077 4.647 1.156 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.748 2.072 2.706 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.074 2.613 2.442 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.573 0.983 1.932 1.00 15.00 H new ATOM 31 N PRO A 172 13.723 4.665 -0.241 1.00 15.00 N ATOM 32 CA PRO A 172 12.620 5.505 0.269 1.00 15.00 C ATOM 33 C PRO A 172 11.238 4.966 -0.097 1.00 15.00 C ATOM 34 O PRO A 172 10.219 5.462 0.384 1.00 15.00 O ATOM 35 CB PRO A 172 12.851 6.861 -0.404 1.00 15.00 C ATOM 36 CG PRO A 172 13.637 6.542 -1.622 1.00 15.00 C ATOM 37 CD PRO A 172 14.532 5.405 -1.229 1.00 15.00 C ATOM 0 HA PRO A 172 12.627 5.543 1.358 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.907 7.345 -0.656 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.394 7.542 0.251 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.985 6.261 -2.449 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.217 7.403 -1.952 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.791 4.782 -2.085 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.468 5.760 -0.798 1.00 15.00 H new ATOM 45 N LEU A 173 11.212 3.968 -0.967 1.00 15.00 N ATOM 46 CA LEU A 173 9.970 3.332 -1.370 1.00 15.00 C ATOM 47 C LEU A 173 10.214 1.833 -1.517 1.00 15.00 C ATOM 48 O LEU A 173 10.882 1.404 -2.457 1.00 15.00 O ATOM 49 CB LEU A 173 9.463 3.941 -2.690 1.00 15.00 C ATOM 50 CG LEU A 173 7.953 3.817 -2.970 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.542 2.368 -3.194 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.144 4.435 -1.836 1.00 15.00 C ATOM 0 H LEU A 173 12.045 3.580 -1.410 1.00 15.00 H new ATOM 0 HA LEU A 173 9.203 3.499 -0.614 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.726 4.999 -2.701 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.002 3.470 -3.512 1.00 15.00 H new ATOM 0 HG LEU A 173 7.742 4.366 -3.888 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.471 2.320 -3.389 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.085 1.964 -4.049 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.776 1.782 -2.305 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.080 4.337 -2.053 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.373 3.920 -0.903 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.399 5.490 -1.740 1.00 15.00 H new ATOM 64 N PRO A 174 9.713 1.028 -0.563 1.00 15.00 N ATOM 65 CA PRO A 174 9.922 -0.426 -0.562 1.00 15.00 C ATOM 66 C PRO A 174 9.523 -1.060 -1.898 1.00 15.00 C ATOM 67 O PRO A 174 8.412 -0.858 -2.391 1.00 15.00 O ATOM 68 CB PRO A 174 9.041 -0.912 0.600 1.00 15.00 C ATOM 69 CG PRO A 174 8.892 0.273 1.487 1.00 15.00 C ATOM 70 CD PRO A 174 8.899 1.471 0.581 1.00 15.00 C ATOM 0 HA PRO A 174 10.968 -0.704 -0.437 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.073 -1.262 0.242 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.506 -1.745 1.127 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.964 0.220 2.057 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.707 0.325 2.209 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.891 1.748 0.273 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.334 2.342 1.070 1.00 15.00 H new ATOM 78 N ALA A 175 10.426 -1.864 -2.456 1.00 15.00 N ATOM 79 CA ALA A 175 10.338 -2.281 -3.857 1.00 15.00 C ATOM 80 C ALA A 175 9.538 -3.568 -4.038 1.00 15.00 C ATOM 81 O ALA A 175 9.618 -4.224 -5.079 1.00 15.00 O ATOM 82 CB ALA A 175 11.739 -2.449 -4.432 1.00 15.00 C ATOM 0 H ALA A 175 11.232 -2.242 -1.958 1.00 15.00 H new ATOM 0 HA ALA A 175 9.805 -1.498 -4.396 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.670 -2.759 -5.475 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.274 -1.501 -4.370 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.277 -3.207 -3.863 1.00 15.00 H new ATOM 88 N GLY A 176 8.755 -3.917 -3.035 1.00 15.00 N ATOM 89 CA GLY A 176 7.869 -5.055 -3.151 1.00 15.00 C ATOM 90 C GLY A 176 6.445 -4.666 -2.835 1.00 15.00 C ATOM 91 O GLY A 176 5.586 -5.519 -2.604 1.00 15.00 O ATOM 0 H GLY A 176 8.715 -3.432 -2.138 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.923 -5.461 -4.161 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.193 -5.844 -2.472 1.00 15.00 H new ATOM 95 N TRP A 177 6.199 -3.363 -2.841 1.00 15.00 N ATOM 96 CA TRP A 177 4.929 -2.818 -2.393 1.00 15.00 C ATOM 97 C TRP A 177 4.231 -2.056 -3.514 1.00 15.00 C ATOM 98 O TRP A 177 4.862 -1.322 -4.272 1.00 15.00 O ATOM 99 CB TRP A 177 5.152 -1.901 -1.188 1.00 15.00 C ATOM 100 CG TRP A 177 5.740 -2.607 0.003 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.969 -3.194 0.080 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.131 -2.790 1.285 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.164 -3.729 1.326 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.052 -3.495 2.086 1.00 15.00 C ATOM 105 CE3 TRP A 177 3.900 -2.428 1.834 1.00 15.00 C ATOM 106 CZ2 TRP A 177 5.778 -3.841 3.403 1.00 15.00 C ATOM 107 CZ3 TRP A 177 3.631 -2.773 3.143 1.00 15.00 C ATOM 108 CH2 TRP A 177 4.568 -3.471 3.912 1.00 15.00 C ATOM 0 H TRP A 177 6.869 -2.661 -3.154 1.00 15.00 H new ATOM 0 HA TRP A 177 4.285 -3.647 -2.099 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.813 -1.085 -1.480 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.201 -1.453 -0.902 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.686 -3.232 -0.727 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.002 -4.221 1.636 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.172 -1.889 1.246 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.496 -4.382 4.001 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 2.682 -2.500 3.580 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.327 -3.723 4.934 1.00 15.00 H new ATOM 119 N GLU A 178 2.924 -2.235 -3.594 1.00 15.00 N ATOM 120 CA GLU A 178 2.102 -1.569 -4.590 1.00 15.00 C ATOM 121 C GLU A 178 1.493 -0.307 -3.995 1.00 15.00 C ATOM 122 O GLU A 178 0.930 -0.344 -2.897 1.00 15.00 O ATOM 123 CB GLU A 178 0.978 -2.502 -5.038 1.00 15.00 C ATOM 124 CG GLU A 178 0.153 -1.957 -6.190 1.00 15.00 C ATOM 125 CD GLU A 178 0.872 -2.064 -7.513 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.759 -1.230 -7.793 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 0.567 -3.003 -8.275 1.00 15.00 O ATOM 0 H GLU A 178 2.401 -2.848 -2.968 1.00 15.00 H new ATOM 0 HA GLU A 178 2.725 -1.307 -5.445 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.408 -3.459 -5.332 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.320 -2.695 -4.191 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.790 -2.500 -6.247 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.092 -0.913 -5.996 1.00 15.00 H new ATOM 134 N MET A 179 1.572 0.794 -4.725 1.00 15.00 N ATOM 135 CA MET A 179 1.004 2.047 -4.254 1.00 15.00 C ATOM 136 C MET A 179 -0.439 2.173 -4.709 1.00 15.00 C ATOM 137 O MET A 179 -0.701 2.379 -5.894 1.00 15.00 O ATOM 138 CB MET A 179 1.789 3.256 -4.775 1.00 15.00 C ATOM 139 CG MET A 179 3.273 3.232 -4.470 1.00 15.00 C ATOM 140 SD MET A 179 3.647 3.586 -2.744 1.00 15.00 S ATOM 141 CE MET A 179 3.232 5.328 -2.659 1.00 15.00 C ATOM 0 H MET A 179 2.021 0.846 -5.640 1.00 15.00 H new ATOM 0 HA MET A 179 1.058 2.036 -3.165 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.656 3.319 -5.855 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.359 4.162 -4.347 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.675 2.252 -4.729 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.779 3.962 -5.102 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.725 5.778 -1.797 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.566 5.826 -3.569 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.152 5.440 -2.559 1.00 15.00 H new ATOM 151 N ALA A 180 -1.370 2.016 -3.784 1.00 15.00 N ATOM 152 CA ALA A 180 -2.770 2.263 -4.076 1.00 15.00 C ATOM 153 C ALA A 180 -3.164 3.627 -3.534 1.00 15.00 C ATOM 154 O ALA A 180 -3.487 3.773 -2.354 1.00 15.00 O ATOM 155 CB ALA A 180 -3.649 1.168 -3.491 1.00 15.00 C ATOM 0 H ALA A 180 -1.182 1.719 -2.826 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.916 2.254 -5.156 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.693 1.377 -3.724 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.367 0.207 -3.920 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.518 1.135 -2.409 1.00 15.00 H new ATOM 161 N LYS A 181 -3.094 4.632 -4.396 1.00 15.00 N ATOM 162 CA LYS A 181 -3.331 6.007 -3.990 1.00 15.00 C ATOM 163 C LYS A 181 -4.669 6.505 -4.529 1.00 15.00 C ATOM 164 O LYS A 181 -4.864 6.582 -5.742 1.00 15.00 O ATOM 165 CB LYS A 181 -2.208 6.916 -4.505 1.00 15.00 C ATOM 166 CG LYS A 181 -0.796 6.447 -4.160 1.00 15.00 C ATOM 167 CD LYS A 181 0.261 7.488 -4.524 1.00 15.00 C ATOM 168 CE LYS A 181 0.350 7.750 -6.030 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.774 8.585 -6.541 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.874 4.518 -5.385 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.352 6.038 -2.901 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.294 6.998 -5.589 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.353 7.916 -4.097 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.737 6.229 -3.094 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.585 5.517 -4.687 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.034 8.423 -4.011 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.233 7.153 -4.161 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.295 8.246 -6.252 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.358 6.797 -6.560 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -1.391 8.005 -7.145 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -1.323 8.956 -5.740 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.393 9.378 -7.096 1.00 15.00 H new ATOM 183 N THR A 182 -5.589 6.831 -3.632 1.00 15.00 N ATOM 184 CA THR A 182 -6.862 7.418 -4.030 1.00 15.00 C ATOM 185 C THR A 182 -6.904 8.899 -3.656 1.00 15.00 C ATOM 186 O THR A 182 -6.351 9.302 -2.625 1.00 15.00 O ATOM 187 CB THR A 182 -8.053 6.675 -3.393 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.882 6.597 -1.978 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.189 5.271 -3.962 1.00 15.00 C ATOM 0 H THR A 182 -5.479 6.700 -2.626 1.00 15.00 H new ATOM 0 HA THR A 182 -6.947 7.320 -5.112 1.00 15.00 H new ATOM 0 HB THR A 182 -8.960 7.235 -3.623 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.530 7.185 -1.537 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.037 4.770 -3.495 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.349 5.329 -5.039 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.278 4.707 -3.761 1.00 15.00 H new ATOM 197 N SER A 183 -7.566 9.701 -4.491 1.00 15.00 N ATOM 198 CA SER A 183 -7.565 11.157 -4.348 1.00 15.00 C ATOM 199 C SER A 183 -8.271 11.604 -3.071 1.00 15.00 C ATOM 200 O SER A 183 -8.145 12.759 -2.659 1.00 15.00 O ATOM 201 CB SER A 183 -8.221 11.818 -5.567 1.00 15.00 C ATOM 202 OG SER A 183 -8.171 13.236 -5.478 1.00 15.00 O ATOM 0 H SER A 183 -8.115 9.362 -5.281 1.00 15.00 H new ATOM 0 HA SER A 183 -6.524 11.474 -4.283 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.716 11.491 -6.476 1.00 15.00 H new ATOM 0 HB3 SER A 183 -9.259 11.493 -5.644 1.00 15.00 H new ATOM 0 HG SER A 183 -8.165 13.505 -4.536 1.00 15.00 H new ATOM 208 N SER A 184 -9.029 10.704 -2.460 1.00 15.00 N ATOM 209 CA SER A 184 -9.688 10.999 -1.198 1.00 15.00 C ATOM 210 C SER A 184 -8.665 11.156 -0.073 1.00 15.00 C ATOM 211 O SER A 184 -8.975 11.677 0.999 1.00 15.00 O ATOM 212 CB SER A 184 -10.702 9.902 -0.868 1.00 15.00 C ATOM 213 OG SER A 184 -10.154 8.618 -1.108 1.00 15.00 O ATOM 0 H SER A 184 -9.202 9.765 -2.818 1.00 15.00 H new ATOM 0 HA SER A 184 -10.220 11.945 -1.295 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.005 9.983 0.176 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.599 10.037 -1.472 1.00 15.00 H new ATOM 0 HG SER A 184 -10.586 7.963 -0.521 1.00 15.00 H new ATOM 219 N GLY A 185 -7.441 10.709 -0.336 1.00 15.00 N ATOM 220 CA GLY A 185 -6.384 10.797 0.649 1.00 15.00 C ATOM 221 C GLY A 185 -6.100 9.462 1.303 1.00 15.00 C ATOM 222 O GLY A 185 -5.560 9.405 2.408 1.00 15.00 O ATOM 0 H GLY A 185 -7.163 10.285 -1.221 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.476 11.167 0.173 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -6.662 11.523 1.414 1.00 15.00 H new ATOM 226 N GLN A 186 -6.451 8.384 0.616 1.00 15.00 N ATOM 227 CA GLN A 186 -6.269 7.049 1.163 1.00 15.00 C ATOM 228 C GLN A 186 -5.026 6.410 0.569 1.00 15.00 C ATOM 229 O GLN A 186 -4.943 6.182 -0.638 1.00 15.00 O ATOM 230 CB GLN A 186 -7.507 6.185 0.896 1.00 15.00 C ATOM 231 CG GLN A 186 -8.772 6.737 1.534 1.00 15.00 C ATOM 232 CD GLN A 186 -10.046 6.099 1.005 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.095 6.742 0.964 1.00 15.00 O ATOM 234 NE2 GLN A 186 -9.975 4.845 0.587 1.00 15.00 N ATOM 0 H GLN A 186 -6.862 8.408 -0.317 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.138 7.125 2.242 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.658 6.100 -0.180 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.327 5.178 1.273 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.721 6.587 2.612 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.816 7.813 1.363 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.090 4.341 0.635 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.806 4.383 0.217 1.00 15.00 H new ATOM 243 N ARG A 187 -4.050 6.144 1.422 1.00 15.00 N ATOM 244 CA ARG A 187 -2.796 5.556 0.988 1.00 15.00 C ATOM 245 C ARG A 187 -2.574 4.210 1.668 1.00 15.00 C ATOM 246 O ARG A 187 -2.165 4.148 2.826 1.00 15.00 O ATOM 247 CB ARG A 187 -1.627 6.511 1.280 1.00 15.00 C ATOM 248 CG ARG A 187 -1.618 7.048 2.705 1.00 15.00 C ATOM 249 CD ARG A 187 -0.570 8.132 2.906 1.00 15.00 C ATOM 250 NE ARG A 187 0.801 7.615 2.899 1.00 15.00 N ATOM 251 CZ ARG A 187 1.869 8.377 2.648 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.698 9.642 2.274 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.100 7.875 2.753 1.00 15.00 N ATOM 0 H ARG A 187 -4.104 6.328 2.424 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.844 5.391 -0.088 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.688 5.991 1.091 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.672 7.350 0.585 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.603 7.448 2.946 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.428 6.229 3.399 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.674 8.880 2.120 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.756 8.638 3.853 1.00 15.00 H new ATOM 0 HE ARG A 187 0.947 6.625 3.095 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.757 10.023 2.181 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.508 10.231 2.080 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.232 6.901 3.027 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.909 8.465 2.559 1.00 15.00 H new ATOM 267 N TYR A 188 -2.895 3.134 0.970 1.00 15.00 N ATOM 268 CA TYR A 188 -2.649 1.806 1.495 1.00 15.00 C ATOM 269 C TYR A 188 -1.781 1.024 0.525 1.00 15.00 C ATOM 270 O TYR A 188 -2.039 0.987 -0.679 1.00 15.00 O ATOM 271 CB TYR A 188 -3.960 1.066 1.813 1.00 15.00 C ATOM 272 CG TYR A 188 -4.942 0.949 0.669 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.875 1.948 0.422 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.957 -0.176 -0.145 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.786 1.831 -0.606 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.869 -0.302 -1.171 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.779 0.704 -1.400 1.00 15.00 C ATOM 278 OH TYR A 188 -7.698 0.577 -2.413 1.00 15.00 O ATOM 0 H TYR A 188 -3.324 3.155 0.045 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.114 1.900 2.440 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.714 0.063 2.160 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.453 1.578 2.640 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.887 2.830 1.045 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.242 -0.966 0.029 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.502 2.619 -0.789 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.869 -1.186 -1.792 1.00 15.00 H new ATOM 0 HH TYR A 188 -8.432 1.211 -2.270 1.00 15.00 H new ATOM 288 N PHE A 189 -0.741 0.413 1.058 1.00 15.00 N ATOM 289 CA PHE A 189 0.254 -0.252 0.238 1.00 15.00 C ATOM 290 C PHE A 189 0.042 -1.757 0.253 1.00 15.00 C ATOM 291 O PHE A 189 -0.215 -2.350 1.302 1.00 15.00 O ATOM 292 CB PHE A 189 1.659 0.093 0.744 1.00 15.00 C ATOM 293 CG PHE A 189 1.923 1.574 0.824 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.409 2.431 -0.135 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.678 2.107 1.856 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.643 3.791 -0.070 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.916 3.467 1.928 1.00 15.00 C ATOM 298 CZ PHE A 189 2.399 4.309 0.962 1.00 15.00 C ATOM 0 H PHE A 189 -0.562 0.363 2.061 1.00 15.00 H new ATOM 0 HA PHE A 189 0.150 0.096 -0.790 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.799 -0.347 1.732 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.396 -0.364 0.084 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.817 2.031 -0.945 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.085 1.453 2.613 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.235 4.447 -0.825 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.505 3.871 2.738 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.586 5.371 1.014 1.00 15.00 H new ATOM 308 N LEU A 190 0.147 -2.365 -0.918 1.00 15.00 N ATOM 309 CA LEU A 190 0.064 -3.812 -1.032 1.00 15.00 C ATOM 310 C LEU A 190 1.448 -4.435 -0.904 1.00 15.00 C ATOM 311 O LEU A 190 2.419 -3.894 -1.409 1.00 15.00 O ATOM 312 CB LEU A 190 -0.490 -4.232 -2.401 1.00 15.00 C ATOM 313 CG LEU A 190 -2.007 -4.317 -2.554 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.336 -5.163 -3.777 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.654 -4.908 -1.313 1.00 15.00 C ATOM 0 H LEU A 190 0.290 -1.879 -1.803 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.597 -4.154 -0.235 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.116 -3.528 -3.145 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.072 -5.208 -2.647 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.405 -3.311 -2.683 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.418 -5.229 -3.894 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.903 -4.703 -4.665 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.923 -6.164 -3.649 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.734 -4.955 -1.453 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.266 -5.912 -1.143 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.427 -4.281 -0.451 1.00 15.00 H new ATOM 327 N ASN A 191 1.537 -5.587 -0.272 1.00 15.00 N ATOM 328 CA ASN A 191 2.721 -6.406 -0.396 1.00 15.00 C ATOM 329 C ASN A 191 2.508 -7.319 -1.574 1.00 15.00 C ATOM 330 O ASN A 191 1.668 -8.217 -1.504 1.00 15.00 O ATOM 331 CB ASN A 191 2.971 -7.261 0.850 1.00 15.00 C ATOM 332 CG ASN A 191 3.497 -6.474 2.029 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.706 -6.368 2.221 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.597 -5.936 2.835 1.00 15.00 N ATOM 0 H ASN A 191 0.809 -5.974 0.328 1.00 15.00 H new ATOM 0 HA ASN A 191 3.587 -5.757 -0.523 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.040 -7.751 1.137 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.683 -8.049 0.603 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.897 -5.408 3.654 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.603 -6.049 2.637 1.00 15.00 H new ATOM 341 N HIS A 192 3.229 -7.066 -2.663 1.00 15.00 N ATOM 342 CA HIS A 192 3.113 -7.888 -3.863 1.00 15.00 C ATOM 343 C HIS A 192 3.705 -9.264 -3.615 1.00 15.00 C ATOM 344 O HIS A 192 3.552 -10.180 -4.417 1.00 15.00 O ATOM 345 CB HIS A 192 3.813 -7.233 -5.062 1.00 15.00 C ATOM 346 CG HIS A 192 2.882 -6.523 -5.998 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.760 -7.119 -6.532 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.916 -5.268 -6.509 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.145 -6.265 -7.327 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.824 -5.138 -7.331 1.00 15.00 N ATOM 0 H HIS A 192 3.898 -6.300 -2.739 1.00 15.00 H new ATOM 0 HA HIS A 192 2.053 -7.984 -4.097 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.553 -6.523 -4.694 1.00 15.00 H new ATOM 0 HB3 HIS A 192 4.355 -7.999 -5.617 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.661 -4.513 -6.308 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.238 -6.458 -7.881 1.00 15.00 H new ATOM 0 HE2 HIS A 192 1.578 -4.301 -7.860 1.00 15.00 H new ATOM 359 N ILE A 193 4.396 -9.389 -2.497 1.00 15.00 N ATOM 360 CA ILE A 193 5.002 -10.646 -2.105 1.00 15.00 C ATOM 361 C ILE A 193 4.020 -11.451 -1.268 1.00 15.00 C ATOM 362 O ILE A 193 3.784 -12.629 -1.520 1.00 15.00 O ATOM 363 CB ILE A 193 6.278 -10.414 -1.267 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.900 -9.055 -1.592 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.283 -11.529 -1.511 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.932 -8.114 -0.406 1.00 15.00 C ATOM 0 H ILE A 193 4.552 -8.626 -1.839 1.00 15.00 H new ATOM 0 HA ILE A 193 5.265 -11.186 -3.015 1.00 15.00 H new ATOM 0 HB ILE A 193 6.000 -10.420 -0.213 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.917 -9.206 -1.955 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.338 -8.590 -2.402 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.177 -11.351 -0.913 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.842 -12.485 -1.228 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.552 -11.552 -2.567 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.385 -7.168 -0.704 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.915 -7.935 -0.056 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.519 -8.560 0.397 1.00 15.00 H new ATOM 378 N ASP A 194 3.425 -10.785 -0.290 1.00 15.00 N ATOM 379 CA ASP A 194 2.593 -11.454 0.700 1.00 15.00 C ATOM 380 C ASP A 194 1.117 -11.422 0.302 1.00 15.00 C ATOM 381 O ASP A 194 0.302 -12.144 0.880 1.00 15.00 O ATOM 382 CB ASP A 194 2.801 -10.802 2.072 1.00 15.00 C ATOM 383 CG ASP A 194 2.558 -11.762 3.219 1.00 15.00 C ATOM 384 OD1 ASP A 194 2.921 -12.951 3.089 1.00 15.00 O ATOM 385 OD2 ASP A 194 2.041 -11.326 4.271 1.00 15.00 O1- ATOM 0 H ASP A 194 3.503 -9.776 -0.160 1.00 15.00 H new ATOM 0 HA ASP A 194 2.892 -12.501 0.752 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.818 -10.416 2.136 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.130 -9.949 2.170 1.00 15.00 H new ATOM 390 N GLN A 195 0.787 -10.561 -0.672 1.00 15.00 N ATOM 391 CA GLN A 195 -0.590 -10.387 -1.163 1.00 15.00 C ATOM 392 C GLN A 195 -1.444 -9.730 -0.076 1.00 15.00 C ATOM 393 O GLN A 195 -2.652 -9.948 0.021 1.00 15.00 O ATOM 394 CB GLN A 195 -1.172 -11.747 -1.592 1.00 15.00 C ATOM 395 CG GLN A 195 -2.486 -11.652 -2.355 1.00 15.00 C ATOM 396 CD GLN A 195 -3.020 -13.008 -2.778 1.00 15.00 C ATOM 397 OE1 GLN A 195 -3.707 -13.129 -3.795 1.00 15.00 O ATOM 398 NE2 GLN A 195 -2.716 -14.038 -2.001 1.00 15.00 N ATOM 0 H GLN A 195 1.468 -9.965 -1.143 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.589 -9.734 -2.036 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.440 -12.262 -2.214 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.324 -12.361 -0.704 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.228 -11.153 -1.731 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.343 -11.031 -3.239 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.145 -13.897 -1.168 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -3.053 -14.971 -2.236 1.00 15.00 H new ATOM 407 N THR A 196 -0.813 -8.854 0.695 1.00 15.00 N ATOM 408 CA THR A 196 -1.458 -8.275 1.873 1.00 15.00 C ATOM 409 C THR A 196 -1.620 -6.766 1.748 1.00 15.00 C ATOM 410 O THR A 196 -0.829 -6.107 1.088 1.00 15.00 O ATOM 411 CB THR A 196 -0.656 -8.583 3.145 1.00 15.00 C ATOM 412 OG1 THR A 196 0.708 -8.190 2.968 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.724 -10.059 3.479 1.00 15.00 C ATOM 0 H THR A 196 0.139 -8.528 0.530 1.00 15.00 H new ATOM 0 HA THR A 196 -2.446 -8.730 1.941 1.00 15.00 H new ATOM 0 HB THR A 196 -1.092 -8.020 3.971 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.214 -8.388 3.784 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.149 -10.254 4.384 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.763 -10.348 3.640 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.310 -10.638 2.654 1.00 15.00 H new ATOM 421 N THR A 197 -2.653 -6.221 2.373 1.00 15.00 N ATOM 422 CA THR A 197 -2.878 -4.784 2.339 1.00 15.00 C ATOM 423 C THR A 197 -2.418 -4.135 3.647 1.00 15.00 C ATOM 424 O THR A 197 -2.518 -4.737 4.716 1.00 15.00 O ATOM 425 CB THR A 197 -4.361 -4.470 2.094 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.918 -5.451 1.210 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.517 -3.093 1.475 1.00 15.00 C ATOM 0 H THR A 197 -3.344 -6.748 2.906 1.00 15.00 H new ATOM 0 HA THR A 197 -2.293 -4.373 1.516 1.00 15.00 H new ATOM 0 HB THR A 197 -4.885 -4.490 3.050 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.865 -5.252 1.055 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.574 -2.887 1.308 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.103 -2.342 2.148 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.986 -3.060 0.524 1.00 15.00 H new ATOM 435 N THR A 198 -1.894 -2.919 3.558 1.00 15.00 N ATOM 436 CA THR A 198 -1.351 -2.224 4.720 1.00 15.00 C ATOM 437 C THR A 198 -1.726 -0.735 4.706 1.00 15.00 C ATOM 438 O THR A 198 -1.475 -0.049 3.719 1.00 15.00 O ATOM 439 CB THR A 198 0.185 -2.377 4.733 1.00 15.00 C ATOM 440 OG1 THR A 198 0.528 -3.768 4.808 1.00 15.00 O ATOM 441 CG2 THR A 198 0.821 -1.632 5.896 1.00 15.00 C ATOM 0 H THR A 198 -1.833 -2.390 2.688 1.00 15.00 H new ATOM 0 HA THR A 198 -1.778 -2.668 5.619 1.00 15.00 H new ATOM 0 HB THR A 198 0.570 -1.943 3.810 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.503 -3.865 4.815 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.902 -1.767 5.867 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.585 -0.570 5.821 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.432 -2.024 6.836 1.00 15.00 H new ATOM 449 N TRP A 199 -2.328 -0.240 5.792 1.00 15.00 N ATOM 450 CA TRP A 199 -2.687 1.178 5.892 1.00 15.00 C ATOM 451 C TRP A 199 -1.547 1.988 6.484 1.00 15.00 C ATOM 452 O TRP A 199 -1.367 3.163 6.160 1.00 15.00 O ATOM 453 CB TRP A 199 -3.920 1.389 6.772 1.00 15.00 C ATOM 454 CG TRP A 199 -5.233 1.187 6.084 1.00 15.00 C ATOM 455 CD1 TRP A 199 -6.108 0.166 6.286 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.830 2.042 5.097 1.00 15.00 C ATOM 457 NE1 TRP A 199 -7.219 0.336 5.502 1.00 15.00 N ATOM 458 CE2 TRP A 199 -7.073 1.475 4.757 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.441 3.232 4.470 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.928 2.053 3.823 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.290 3.804 3.540 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.522 3.213 3.226 1.00 15.00 C ATOM 0 H TRP A 199 -2.576 -0.797 6.610 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.901 1.513 4.877 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.863 0.707 7.620 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.891 2.401 7.175 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.950 -0.659 6.965 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -8.026 -0.287 5.477 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.495 3.695 4.708 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.878 1.601 3.579 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.999 4.720 3.048 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.164 3.685 2.497 1.00 15.00 H new ATOM 473 N GLN A 200 -0.798 1.367 7.378 1.00 15.00 N ATOM 474 CA GLN A 200 0.252 2.067 8.091 1.00 15.00 C ATOM 475 C GLN A 200 1.555 1.972 7.324 1.00 15.00 C ATOM 476 O GLN A 200 2.061 0.880 7.084 1.00 15.00 O ATOM 477 CB GLN A 200 0.423 1.498 9.502 1.00 15.00 C ATOM 478 CG GLN A 200 -0.836 1.589 10.354 1.00 15.00 C ATOM 479 CD GLN A 200 -1.397 2.997 10.426 1.00 15.00 C ATOM 480 OE1 GLN A 200 -2.232 3.390 9.612 1.00 15.00 O ATOM 481 NE2 GLN A 200 -0.950 3.767 11.404 1.00 15.00 N ATOM 0 H GLN A 200 -0.898 0.383 7.626 1.00 15.00 H new ATOM 0 HA GLN A 200 -0.031 3.116 8.179 1.00 15.00 H new ATOM 0 HB2 GLN A 200 0.727 0.454 9.429 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.230 2.031 10.004 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -1.594 0.921 9.946 1.00 15.00 H new ATOM 0 HG3 GLN A 200 -0.613 1.240 11.362 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -0.257 3.407 12.061 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -1.298 4.721 11.502 1.00 15.00 H new ATOM 490 N ASP A 201 2.074 3.130 6.934 1.00 15.00 N ATOM 491 CA ASP A 201 3.306 3.220 6.156 1.00 15.00 C ATOM 492 C ASP A 201 4.418 2.392 6.803 1.00 15.00 C ATOM 493 O ASP A 201 4.877 2.704 7.904 1.00 15.00 O ATOM 494 CB ASP A 201 3.730 4.686 6.035 1.00 15.00 C ATOM 495 CG ASP A 201 4.809 4.909 4.996 1.00 15.00 C ATOM 496 OD1 ASP A 201 5.942 4.418 5.192 1.00 15.00 O ATOM 497 OD2 ASP A 201 4.539 5.609 3.995 1.00 15.00 O1- ATOM 0 H ASP A 201 1.653 4.034 7.148 1.00 15.00 H new ATOM 0 HA ASP A 201 3.124 2.817 5.160 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.859 5.290 5.781 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.089 5.035 7.003 1.00 15.00 H new ATOM 502 N PRO A 202 4.848 1.315 6.119 1.00 15.00 N ATOM 503 CA PRO A 202 5.824 0.344 6.645 1.00 15.00 C ATOM 504 C PRO A 202 7.152 0.960 7.089 1.00 15.00 C ATOM 505 O PRO A 202 7.938 0.314 7.780 1.00 15.00 O ATOM 506 CB PRO A 202 6.057 -0.620 5.471 1.00 15.00 C ATOM 507 CG PRO A 202 5.497 0.069 4.272 1.00 15.00 C ATOM 508 CD PRO A 202 4.381 0.932 4.782 1.00 15.00 C ATOM 0 HA PRO A 202 5.436 -0.128 7.548 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.118 -0.832 5.342 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.560 -1.575 5.643 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.259 0.669 3.774 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.131 -0.652 3.541 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.220 1.802 4.146 1.00 15.00 H new ATOM 0 HD3 PRO A 202 3.437 0.389 4.824 1.00 15.00 H new ATOM 516 N ARG A 203 7.413 2.194 6.688 1.00 15.00 N ATOM 517 CA ARG A 203 8.656 2.861 7.055 1.00 15.00 C ATOM 518 C ARG A 203 8.597 3.361 8.499 1.00 15.00 C ATOM 519 O ARG A 203 9.618 3.713 9.089 1.00 15.00 O ATOM 520 CB ARG A 203 8.951 4.006 6.090 1.00 15.00 C ATOM 521 CG ARG A 203 9.186 3.536 4.662 1.00 15.00 C ATOM 522 CD ARG A 203 9.195 4.696 3.683 1.00 15.00 C ATOM 523 NE ARG A 203 7.919 5.408 3.679 1.00 15.00 N ATOM 524 CZ ARG A 203 7.746 6.633 3.195 1.00 15.00 C ATOM 525 NH1 ARG A 203 8.777 7.313 2.705 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 6.539 7.178 3.207 1.00 15.00 N ATOM 0 H ARG A 203 6.785 2.754 6.111 1.00 15.00 H new ATOM 0 HA ARG A 203 9.470 2.139 6.985 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.117 4.708 6.103 1.00 15.00 H new ATOM 0 HB3 ARG A 203 9.830 4.549 6.437 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.136 3.005 4.606 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.407 2.827 4.379 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.997 5.387 3.944 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.408 4.325 2.681 1.00 15.00 H new ATOM 0 HE ARG A 203 7.107 4.933 4.074 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.707 6.895 2.699 1.00 15.00 H new ATOM 0 HH12 ARG A 203 8.638 8.253 2.335 1.00 15.00 H new ATOM 0 HH21 ARG A 203 5.748 6.658 3.587 1.00 15.00 H new ATOM 0 HH22 ARG A 203 6.400 8.118 2.837 1.00 15.00 H new ATOM 540 N LYS A 204 7.389 3.398 9.053 1.00 15.00 N ATOM 541 CA LYS A 204 7.177 3.834 10.429 1.00 15.00 C ATOM 542 C LYS A 204 7.593 2.741 11.417 1.00 15.00 C ATOM 543 O LYS A 204 7.784 3.001 12.606 1.00 15.00 O ATOM 544 CB LYS A 204 5.700 4.213 10.635 1.00 15.00 C ATOM 545 CG LYS A 204 5.345 4.641 12.055 1.00 15.00 C ATOM 546 CD LYS A 204 6.008 5.957 12.438 1.00 15.00 C ATOM 547 CE LYS A 204 5.758 6.299 13.900 1.00 15.00 C ATOM 548 NZ LYS A 204 4.309 6.404 14.219 1.00 15.00 N1+ ATOM 0 H LYS A 204 6.535 3.129 8.565 1.00 15.00 H new ATOM 0 HA LYS A 204 7.798 4.710 10.616 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.448 5.024 9.952 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.078 3.361 10.361 1.00 15.00 H new ATOM 0 HG2 LYS A 204 4.263 4.741 12.143 1.00 15.00 H new ATOM 0 HG3 LYS A 204 5.651 3.864 12.755 1.00 15.00 H new ATOM 0 HD2 LYS A 204 7.081 5.892 12.256 1.00 15.00 H new ATOM 0 HD3 LYS A 204 5.625 6.757 11.805 1.00 15.00 H new ATOM 0 HE2 LYS A 204 6.212 5.535 14.532 1.00 15.00 H new ATOM 0 HE3 LYS A 204 6.249 7.243 14.138 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 4.192 6.769 15.186 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 3.852 7.052 13.546 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 3.869 5.464 14.148 1.00 15.00 H new ATOM 562 N ALA A 205 7.732 1.520 10.922 1.00 15.00 N ATOM 563 CA ALA A 205 8.074 0.393 11.775 1.00 15.00 C ATOM 564 C ALA A 205 9.578 0.135 11.765 1.00 15.00 C ATOM 565 O ALA A 205 10.021 -0.825 11.096 1.00 15.00 O ATOM 566 CB ALA A 205 7.308 -0.847 11.337 1.00 15.00 C ATOM 567 OXT ALA A 205 10.317 0.901 12.417 1.00 15.00 O ATOM 0 H ALA A 205 7.613 1.285 9.936 1.00 15.00 H new ATOM 0 HA ALA A 205 7.787 0.636 12.798 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.572 -1.685 11.983 1.00 15.00 H new ATOM 0 HB2 ALA A 205 6.237 -0.657 11.408 1.00 15.00 H new ATOM 0 HB3 ALA A 205 7.566 -1.089 10.306 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 0.417 -2.322 -10.849 1.00 15.00 N ATOM 575 CA SER B 201 -0.442 -2.310 -12.047 1.00 15.00 C ATOM 576 C SER B 201 -1.821 -2.897 -11.746 1.00 15.00 C ATOM 577 O SER B 201 -2.666 -3.002 -12.638 1.00 15.00 O ATOM 578 CB SER B 201 0.227 -3.102 -13.167 1.00 15.00 C ATOM 579 OG SER B 201 1.493 -2.555 -13.495 1.00 15.00 O ATOM 0 HA SER B 201 -0.577 -1.275 -12.360 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.345 -4.141 -12.861 1.00 15.00 H new ATOM 0 HB3 SER B 201 -0.413 -3.100 -14.050 1.00 15.00 H new ATOM 0 HG SER B 201 1.947 -2.267 -12.676 1.00 15.00 H new ATOM 587 N THR B 202 -2.058 -3.271 -10.495 1.00 15.00 N ATOM 588 CA THR B 202 -3.349 -3.807 -10.107 1.00 15.00 C ATOM 589 C THR B 202 -3.953 -2.970 -8.981 1.00 15.00 C ATOM 590 O THR B 202 -3.227 -2.393 -8.166 1.00 15.00 O ATOM 591 CB THR B 202 -3.246 -5.293 -9.675 1.00 15.00 C ATOM 592 OG1 THR B 202 -4.555 -5.845 -9.473 1.00 15.00 O ATOM 593 CG2 THR B 202 -2.426 -5.445 -8.399 1.00 15.00 C ATOM 0 H THR B 202 -1.376 -3.212 -9.739 1.00 15.00 H new ATOM 0 HA THR B 202 -4.002 -3.760 -10.978 1.00 15.00 H new ATOM 0 HB THR B 202 -2.742 -5.835 -10.475 1.00 15.00 H new ATOM 0 HG1 THR B 202 -4.476 -6.784 -9.202 1.00 15.00 H new ATOM 0 HG21 THR B 202 -2.373 -6.498 -8.124 1.00 15.00 H new ATOM 0 HG22 THR B 202 -1.419 -5.063 -8.566 1.00 15.00 H new ATOM 0 HG23 THR B 202 -2.899 -4.883 -7.594 1.00 15.00 H new ATOM 601 N TYR B 203 -5.275 -2.875 -8.961 1.00 15.00 N ATOM 602 CA TYR B 203 -5.970 -2.143 -7.915 1.00 15.00 C ATOM 603 C TYR B 203 -6.797 -3.103 -7.068 1.00 15.00 C ATOM 604 O TYR B 203 -7.679 -3.795 -7.581 1.00 15.00 O ATOM 605 CB TYR B 203 -6.873 -1.056 -8.514 1.00 15.00 C ATOM 606 CG TYR B 203 -7.615 -0.239 -7.472 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.976 0.779 -6.773 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.951 -0.494 -7.179 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.646 1.518 -5.815 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.626 0.239 -6.221 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.969 1.243 -5.541 1.00 15.00 C ATOM 612 OH TYR B 203 -9.638 1.977 -4.585 1.00 15.00 O ATOM 0 H TYR B 203 -5.887 -3.297 -9.659 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.226 -1.658 -7.283 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.266 -0.387 -9.123 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.598 -1.524 -9.180 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.939 0.996 -6.982 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.470 -1.279 -7.710 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -7.135 2.307 -5.284 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.663 0.027 -6.006 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.104 1.370 -3.973 1.00 15.00 H new ATOM 622 N PRO B 204 -6.508 -3.168 -5.764 1.00 15.00 N ATOM 623 CA PRO B 204 -7.243 -4.014 -4.828 1.00 15.00 C ATOM 624 C PRO B 204 -8.495 -3.317 -4.296 1.00 15.00 C ATOM 625 O PRO B 204 -9.264 -2.728 -5.055 1.00 15.00 O ATOM 626 CB PRO B 204 -6.221 -4.213 -3.711 1.00 15.00 C ATOM 627 CG PRO B 204 -5.487 -2.916 -3.666 1.00 15.00 C ATOM 628 CD PRO B 204 -5.429 -2.418 -5.089 1.00 15.00 C ATOM 0 HA PRO B 204 -7.604 -4.939 -5.276 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.706 -4.432 -2.759 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.550 -5.045 -3.926 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.000 -2.200 -3.023 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.485 -3.049 -3.259 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.594 -1.342 -5.144 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.458 -2.616 -5.544 1.00 15.00 H new ATOM 636 N HIS B 205 -8.713 -3.426 -2.999 1.00 15.00 N ATOM 637 CA HIS B 205 -9.786 -2.709 -2.331 1.00 15.00 C ATOM 638 C HIS B 205 -9.331 -2.341 -0.932 1.00 15.00 C ATOM 639 O HIS B 205 -8.753 -3.175 -0.231 1.00 15.00 O ATOM 640 CB HIS B 205 -11.063 -3.558 -2.277 1.00 15.00 C ATOM 641 CG HIS B 205 -12.200 -2.896 -1.555 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.931 -1.860 -2.093 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.720 -3.117 -0.323 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.849 -1.475 -1.228 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.744 -2.221 -0.147 1.00 15.00 N ATOM 0 H HIS B 205 -8.154 -4.012 -2.379 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.018 -1.804 -2.892 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.377 -3.790 -3.295 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -10.838 -4.506 -1.789 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.390 -3.860 0.388 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.566 -0.682 -1.380 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.329 -2.145 0.685 1.00 15.00 H new HETATM 654 N SEP B 206 -9.584 -1.101 -0.544 1.00 15.00 N HETATM 655 CA SEP B 206 -9.219 -0.611 0.773 1.00 15.00 C HETATM 656 CB SEP B 206 -9.749 0.813 0.939 1.00 15.00 C HETATM 657 OG SEP B 206 -10.904 1.019 0.136 1.00 15.00 O HETATM 658 C SEP B 206 -9.742 -1.550 1.873 1.00 15.00 C HETATM 659 O SEP B 206 -10.945 -1.767 2.002 1.00 15.00 O HETATM 660 P SEP B 206 -10.877 1.717 -1.335 1.00 15.00 P HETATM 661 O1P SEP B 206 -11.954 2.714 -1.396 1.00 15.00 O HETATM 662 O2P SEP B 206 -9.579 2.356 -1.535 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.091 0.675 -2.348 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.991 0.996 1.986 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.975 1.529 0.661 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.133 -0.592 0.869 1.00 15.00 H new HETATM 0 H SEP B 206 -10.113 -0.505 -1.181 1.00 15.00 H new ATOM 668 N PRO B 207 -8.816 -2.123 2.666 1.00 15.00 N ATOM 669 CA PRO B 207 -9.112 -3.226 3.596 1.00 15.00 C ATOM 670 C PRO B 207 -10.113 -2.881 4.696 1.00 15.00 C ATOM 671 O PRO B 207 -10.856 -3.746 5.150 1.00 15.00 O ATOM 672 CB PRO B 207 -7.753 -3.566 4.220 1.00 15.00 C ATOM 673 CG PRO B 207 -6.885 -2.385 3.957 1.00 15.00 C ATOM 674 CD PRO B 207 -7.397 -1.745 2.697 1.00 15.00 C ATOM 0 HA PRO B 207 -9.582 -4.047 3.055 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.848 -3.752 5.290 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.332 -4.468 3.776 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.923 -1.684 4.790 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.844 -2.688 3.842 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.271 -0.662 2.718 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.866 -2.110 1.818 1.00 15.00 H new ATOM 682 N THR B 208 -10.116 -1.636 5.145 1.00 15.00 N ATOM 683 CA THR B 208 -10.998 -1.233 6.230 1.00 15.00 C ATOM 684 C THR B 208 -11.646 0.114 5.945 1.00 15.00 C ATOM 685 O THR B 208 -11.033 1.169 6.127 1.00 15.00 O ATOM 686 CB THR B 208 -10.260 -1.182 7.585 1.00 15.00 C ATOM 687 OG1 THR B 208 -8.971 -0.577 7.424 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.105 -2.577 8.179 1.00 15.00 C ATOM 0 H THR B 208 -9.523 -0.892 4.779 1.00 15.00 H new ATOM 0 HA THR B 208 -11.777 -1.992 6.295 1.00 15.00 H new ATOM 0 HB THR B 208 -10.857 -0.581 8.271 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.059 0.247 6.901 1.00 15.00 H new ATOM 0 HG21 THR B 208 -9.582 -2.510 9.133 1.00 15.00 H new ATOM 0 HG22 THR B 208 -11.090 -3.017 8.335 1.00 15.00 H new ATOM 0 HG23 THR B 208 -9.532 -3.203 7.494 1.00 15.00 H new ATOM 696 N SER B 209 -12.876 0.064 5.463 1.00 15.00 N ATOM 697 CA SER B 209 -13.657 1.255 5.179 1.00 15.00 C ATOM 698 C SER B 209 -15.137 0.901 5.215 1.00 15.00 C ATOM 699 O SER B 209 -15.835 1.350 6.145 1.00 15.00 O ATOM 700 CB SER B 209 -13.281 1.843 3.815 1.00 15.00 C ATOM 701 OG SER B 209 -11.909 2.200 3.773 1.00 15.00 O ATOM 702 OXT SER B 209 -15.579 0.122 4.344 1.00 15.00 O ATOM 0 H SER B 209 -13.363 -0.808 5.257 1.00 15.00 H new ATOM 0 HA SER B 209 -13.444 2.010 5.936 1.00 15.00 H new ATOM 0 HB2 SER B 209 -13.495 1.117 3.031 1.00 15.00 H new ATOM 0 HB3 SER B 209 -13.895 2.721 3.612 1.00 15.00 H new ATOM 0 HG SER B 209 -11.495 2.011 4.641 1.00 15.00 H new TER 708 SER B 209