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= -2.93! K(o=-2.9!,f=0.11) USER MOD Set 1.2: A 198 THR OG1 : rot -160:sc= 0.00521 USER MOD Single : A 179 MET CE :methyl -148:sc= -0.241 (180deg=-0.79) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot -52:sc= -1.24! USER MOD Single : A 183 SER OG : rot -29:sc= 0.0194 USER MOD Single : A 184 SER OG : rot -33:sc= 0.106 USER MOD Single : A 186 GLN : amide:sc= -0.689 K(o=-0.69,f=0) USER MOD Single : A 188 TYR OH : rot 50:sc= 0.0222 USER MOD Single : A 192 HIS : no HD1:sc= 0.155 K(o=0.15,f=-7.1!) USER MOD Single : A 195 GLN : amide:sc= -0.698 X(o=-0.7,f=-0.61) USER MOD Single : A 196 THR OG1 : rot 180:sc= -1.89! USER MOD Single : A 197 THR OG1 : rot 41:sc= 0.255 USER MOD Single : A 200 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot 37:sc= 0.156 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 203 TYR OH : rot -105:sc= 0.875 USER MOD Single : B 205 HIS : no HE2:sc= 0.718 K(o=0.72,f=-2.5!) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot 44:sc= 0.335 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.106 1.399 -2.393 1.00 15.00 N ATOM 2 CA ASP A 170 15.018 0.468 -2.013 1.00 15.00 C ATOM 3 C ASP A 170 14.252 0.959 -0.785 1.00 15.00 C ATOM 4 O ASP A 170 13.175 0.448 -0.485 1.00 15.00 O ATOM 5 CB ASP A 170 15.571 -0.939 -1.762 1.00 15.00 C ATOM 6 CG ASP A 170 16.958 -0.921 -1.152 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.192 -0.143 -0.209 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 17.836 -1.651 -1.659 1.00 15.00 O ATOM 0 HA ASP A 170 14.319 0.431 -2.849 1.00 15.00 H new ATOM 0 HB2 ASP A 170 14.894 -1.478 -1.100 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.600 -1.487 -2.704 1.00 15.00 H new ATOM 15 N VAL A 171 14.809 1.930 -0.066 1.00 15.00 N ATOM 16 CA VAL A 171 14.152 2.463 1.124 1.00 15.00 C ATOM 17 C VAL A 171 13.047 3.476 0.789 1.00 15.00 C ATOM 18 O VAL A 171 11.935 3.335 1.287 1.00 15.00 O ATOM 19 CB VAL A 171 15.161 3.103 2.103 1.00 15.00 C ATOM 20 CG1 VAL A 171 14.444 3.789 3.257 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.112 2.049 2.637 1.00 15.00 C ATOM 0 H VAL A 171 15.707 2.361 -0.284 1.00 15.00 H new ATOM 0 HA VAL A 171 13.687 1.604 1.608 1.00 15.00 H new ATOM 0 HB VAL A 171 15.730 3.856 1.558 1.00 15.00 H new ATOM 0 HG11 VAL A 171 15.178 4.231 3.931 1.00 15.00 H new ATOM 0 HG12 VAL A 171 13.793 4.571 2.867 1.00 15.00 H new ATOM 0 HG13 VAL A 171 13.847 3.057 3.801 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.819 2.512 3.326 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.545 1.280 3.161 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.657 1.597 1.808 1.00 15.00 H new ATOM 31 N PRO A 172 13.319 4.502 -0.059 1.00 15.00 N ATOM 32 CA PRO A 172 12.317 5.528 -0.402 1.00 15.00 C ATOM 33 C PRO A 172 10.987 4.932 -0.843 1.00 15.00 C ATOM 34 O PRO A 172 9.921 5.469 -0.541 1.00 15.00 O ATOM 35 CB PRO A 172 12.971 6.293 -1.551 1.00 15.00 C ATOM 36 CG PRO A 172 14.431 6.145 -1.306 1.00 15.00 C ATOM 37 CD PRO A 172 14.613 4.771 -0.720 1.00 15.00 C ATOM 0 HA PRO A 172 12.068 6.151 0.457 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.686 5.879 -2.518 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.672 7.341 -1.552 1.00 15.00 H new ATOM 0 HG2 PRO A 172 14.995 6.253 -2.232 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.792 6.913 -0.622 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.831 4.032 -1.491 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.439 4.744 -0.010 1.00 15.00 H new ATOM 45 N LEU A 173 11.056 3.828 -1.573 1.00 15.00 N ATOM 46 CA LEU A 173 9.864 3.102 -1.966 1.00 15.00 C ATOM 47 C LEU A 173 10.202 1.619 -2.104 1.00 15.00 C ATOM 48 O LEU A 173 10.852 1.211 -3.069 1.00 15.00 O ATOM 49 CB LEU A 173 9.292 3.668 -3.276 1.00 15.00 C ATOM 50 CG LEU A 173 7.785 3.468 -3.493 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.447 2.008 -3.746 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.004 3.995 -2.298 1.00 15.00 C ATOM 0 H LEU A 173 11.929 3.417 -1.904 1.00 15.00 H new ATOM 0 HA LEU A 173 9.098 3.219 -1.200 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.506 4.736 -3.311 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.823 3.209 -4.110 1.00 15.00 H new ATOM 0 HG LEU A 173 7.498 4.033 -4.380 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.372 1.904 -3.895 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.972 1.662 -4.636 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.754 1.410 -2.888 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.937 3.846 -2.466 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.308 3.458 -1.399 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.207 5.058 -2.171 1.00 15.00 H new ATOM 64 N PRO A 174 9.814 0.811 -1.103 1.00 15.00 N ATOM 65 CA PRO A 174 10.037 -0.643 -1.109 1.00 15.00 C ATOM 66 C PRO A 174 9.410 -1.306 -2.339 1.00 15.00 C ATOM 67 O PRO A 174 8.293 -0.976 -2.737 1.00 15.00 O ATOM 68 CB PRO A 174 9.375 -1.107 0.198 1.00 15.00 C ATOM 69 CG PRO A 174 9.358 0.102 1.062 1.00 15.00 C ATOM 70 CD PRO A 174 9.142 1.257 0.128 1.00 15.00 C ATOM 0 HA PRO A 174 11.092 -0.913 -1.164 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.367 -1.481 0.020 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.938 -1.917 0.661 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.562 0.043 1.804 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.296 0.208 1.608 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.082 1.451 -0.037 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.578 2.178 0.516 1.00 15.00 H new ATOM 78 N ALA A 175 10.115 -2.279 -2.911 1.00 15.00 N ATOM 79 CA ALA A 175 9.782 -2.785 -4.241 1.00 15.00 C ATOM 80 C ALA A 175 8.792 -3.944 -4.200 1.00 15.00 C ATOM 81 O ALA A 175 8.199 -4.293 -5.219 1.00 15.00 O ATOM 82 CB ALA A 175 11.050 -3.204 -4.969 1.00 15.00 C ATOM 0 H ALA A 175 10.919 -2.732 -2.476 1.00 15.00 H new ATOM 0 HA ALA A 175 9.296 -1.972 -4.781 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.794 -3.580 -5.959 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.714 -2.345 -5.068 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.553 -3.988 -4.402 1.00 15.00 H new ATOM 88 N GLY A 176 8.598 -4.535 -3.032 1.00 15.00 N ATOM 89 CA GLY A 176 7.602 -5.583 -2.902 1.00 15.00 C ATOM 90 C GLY A 176 6.256 -5.020 -2.507 1.00 15.00 C ATOM 91 O GLY A 176 5.382 -5.749 -2.047 1.00 15.00 O ATOM 0 H GLY A 176 9.107 -4.312 -2.176 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.511 -6.119 -3.847 1.00 15.00 H new ATOM 0 HA3 GLY A 176 7.929 -6.307 -2.155 1.00 15.00 H new ATOM 95 N TRP A 177 6.090 -3.718 -2.693 1.00 15.00 N ATOM 96 CA TRP A 177 4.903 -3.022 -2.226 1.00 15.00 C ATOM 97 C TRP A 177 4.171 -2.348 -3.388 1.00 15.00 C ATOM 98 O TRP A 177 4.623 -2.404 -4.534 1.00 15.00 O ATOM 99 CB TRP A 177 5.293 -2.003 -1.149 1.00 15.00 C ATOM 100 CG TRP A 177 5.939 -2.634 0.055 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.147 -3.268 0.097 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.415 -2.694 1.387 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.410 -3.712 1.365 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.364 -3.374 2.176 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.241 -2.242 1.992 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.175 -3.606 3.533 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.055 -2.475 3.342 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.020 -3.152 4.096 1.00 15.00 C ATOM 0 H TRP A 177 6.768 -3.121 -3.167 1.00 15.00 H new ATOM 0 HA TRP A 177 4.217 -3.747 -1.788 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.977 -1.272 -1.580 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.403 -1.459 -0.833 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.803 -3.401 -0.751 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.249 -4.213 1.656 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.492 -1.720 1.416 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.917 -4.127 4.120 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.151 -2.129 3.822 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.845 -3.319 5.149 1.00 15.00 H new ATOM 119 N GLU A 178 3.033 -1.732 -3.086 1.00 15.00 N ATOM 120 CA GLU A 178 2.165 -1.147 -4.099 1.00 15.00 C ATOM 121 C GLU A 178 1.590 0.180 -3.609 1.00 15.00 C ATOM 122 O GLU A 178 1.149 0.281 -2.462 1.00 15.00 O ATOM 123 CB GLU A 178 1.022 -2.125 -4.411 1.00 15.00 C ATOM 124 CG GLU A 178 -0.001 -1.588 -5.398 1.00 15.00 C ATOM 125 CD GLU A 178 0.586 -1.373 -6.775 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.180 -0.304 -7.013 1.00 15.00 O ATOM 127 OE2 GLU A 178 0.462 -2.282 -7.619 1.00 15.00 O1- ATOM 0 H GLU A 178 2.687 -1.625 -2.132 1.00 15.00 H new ATOM 0 HA GLU A 178 2.747 -0.959 -5.001 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.446 -3.047 -4.809 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.514 -2.382 -3.481 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.836 -2.285 -5.467 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.402 -0.645 -5.025 1.00 15.00 H new ATOM 134 N MET A 179 1.569 1.182 -4.483 1.00 15.00 N ATOM 135 CA MET A 179 0.989 2.475 -4.141 1.00 15.00 C ATOM 136 C MET A 179 -0.469 2.528 -4.558 1.00 15.00 C ATOM 137 O MET A 179 -0.778 2.613 -5.748 1.00 15.00 O ATOM 138 CB MET A 179 1.710 3.638 -4.826 1.00 15.00 C ATOM 139 CG MET A 179 3.190 3.744 -4.530 1.00 15.00 C ATOM 140 SD MET A 179 3.539 4.110 -2.802 1.00 15.00 S ATOM 141 CE MET A 179 2.972 5.807 -2.701 1.00 15.00 C ATOM 0 H MET A 179 1.945 1.123 -5.429 1.00 15.00 H new ATOM 0 HA MET A 179 1.093 2.579 -3.061 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.578 3.542 -5.904 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.229 4.569 -4.527 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.677 2.808 -4.803 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.625 4.524 -5.156 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.578 6.351 -1.976 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.064 6.280 -3.679 1.00 15.00 H new ATOM 0 HE3 MET A 179 1.928 5.824 -2.387 1.00 15.00 H new ATOM 151 N ALA A 180 -1.360 2.460 -3.592 1.00 15.00 N ATOM 152 CA ALA A 180 -2.768 2.665 -3.859 1.00 15.00 C ATOM 153 C ALA A 180 -3.222 3.971 -3.230 1.00 15.00 C ATOM 154 O ALA A 180 -3.611 4.016 -2.061 1.00 15.00 O ATOM 155 CB ALA A 180 -3.592 1.496 -3.354 1.00 15.00 C ATOM 0 H ALA A 180 -1.135 2.265 -2.616 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.919 2.726 -4.937 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.646 1.675 -3.567 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.271 0.582 -3.853 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.452 1.390 -2.278 1.00 15.00 H new ATOM 161 N LYS A 181 -3.120 5.042 -4.004 1.00 15.00 N ATOM 162 CA LYS A 181 -3.464 6.371 -3.526 1.00 15.00 C ATOM 163 C LYS A 181 -4.762 6.837 -4.178 1.00 15.00 C ATOM 164 O LYS A 181 -4.779 7.167 -5.365 1.00 15.00 O ATOM 165 CB LYS A 181 -2.336 7.362 -3.838 1.00 15.00 C ATOM 166 CG LYS A 181 -0.958 6.924 -3.349 1.00 15.00 C ATOM 167 CD LYS A 181 0.043 8.063 -3.430 1.00 15.00 C ATOM 168 CE LYS A 181 0.280 8.513 -4.864 1.00 15.00 C ATOM 169 NZ LYS A 181 1.172 9.700 -4.926 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.799 5.014 -4.972 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.601 6.329 -2.445 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.293 7.517 -4.916 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.579 8.324 -3.387 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -1.030 6.572 -2.320 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.607 6.085 -3.949 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.318 8.906 -2.841 1.00 15.00 H new ATOM 0 HD3 LYS A 181 0.988 7.747 -2.988 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.722 7.696 -5.434 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.675 8.750 -5.334 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.311 9.978 -5.918 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.739 10.488 -4.403 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.091 9.466 -4.500 1.00 15.00 H new ATOM 183 N THR A 182 -5.845 6.838 -3.416 1.00 15.00 N ATOM 184 CA THR A 182 -7.149 7.179 -3.962 1.00 15.00 C ATOM 185 C THR A 182 -7.508 8.631 -3.670 1.00 15.00 C ATOM 186 O THR A 182 -7.126 9.187 -2.631 1.00 15.00 O ATOM 187 CB THR A 182 -8.253 6.254 -3.408 1.00 15.00 C ATOM 188 OG1 THR A 182 -8.483 6.514 -2.018 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.859 4.799 -3.586 1.00 15.00 C ATOM 0 H THR A 182 -5.847 6.608 -2.422 1.00 15.00 H new ATOM 0 HA THR A 182 -7.086 7.040 -5.041 1.00 15.00 H new ATOM 0 HB THR A 182 -9.169 6.454 -3.964 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.632 6.478 -1.533 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.647 4.158 -3.191 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.717 4.588 -4.646 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.930 4.605 -3.049 1.00 15.00 H new ATOM 197 N SER A 183 -8.269 9.226 -4.585 1.00 15.00 N ATOM 198 CA SER A 183 -8.654 10.628 -4.495 1.00 15.00 C ATOM 199 C SER A 183 -9.623 10.843 -3.333 1.00 15.00 C ATOM 200 O SER A 183 -9.870 11.973 -2.911 1.00 15.00 O ATOM 201 CB SER A 183 -9.284 11.088 -5.817 1.00 15.00 C ATOM 202 OG SER A 183 -9.387 12.502 -5.885 1.00 15.00 O ATOM 0 H SER A 183 -8.635 8.748 -5.409 1.00 15.00 H new ATOM 0 HA SER A 183 -7.761 11.225 -4.309 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.684 10.726 -6.652 1.00 15.00 H new ATOM 0 HB3 SER A 183 -10.275 10.645 -5.922 1.00 15.00 H new ATOM 0 HG SER A 183 -9.480 12.867 -4.980 1.00 15.00 H new ATOM 208 N SER A 184 -10.177 9.747 -2.828 1.00 15.00 N ATOM 209 CA SER A 184 -11.056 9.790 -1.672 1.00 15.00 C ATOM 210 C SER A 184 -10.276 10.186 -0.420 1.00 15.00 C ATOM 211 O SER A 184 -10.861 10.526 0.610 1.00 15.00 O ATOM 212 CB SER A 184 -11.730 8.429 -1.464 1.00 15.00 C ATOM 213 OG SER A 184 -12.667 8.470 -0.401 1.00 15.00 O ATOM 0 H SER A 184 -10.029 8.812 -3.207 1.00 15.00 H new ATOM 0 HA SER A 184 -11.826 10.540 -1.854 1.00 15.00 H new ATOM 0 HB2 SER A 184 -12.233 8.127 -2.382 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.972 7.675 -1.253 1.00 15.00 H new ATOM 0 HG SER A 184 -12.353 9.092 0.288 1.00 15.00 H new ATOM 219 N GLY A 185 -8.953 10.116 -0.510 1.00 15.00 N ATOM 220 CA GLY A 185 -8.113 10.429 0.623 1.00 15.00 C ATOM 221 C GLY A 185 -7.677 9.179 1.344 1.00 15.00 C ATOM 222 O GLY A 185 -7.497 9.181 2.561 1.00 15.00 O ATOM 0 H GLY A 185 -8.448 9.846 -1.354 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -7.236 10.982 0.286 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -8.654 11.078 1.311 1.00 15.00 H new ATOM 226 N GLN A 186 -7.513 8.105 0.587 1.00 15.00 N ATOM 227 CA GLN A 186 -7.132 6.823 1.153 1.00 15.00 C ATOM 228 C GLN A 186 -5.876 6.301 0.477 1.00 15.00 C ATOM 229 O GLN A 186 -5.856 6.067 -0.728 1.00 15.00 O ATOM 230 CB GLN A 186 -8.275 5.814 1.014 1.00 15.00 C ATOM 231 CG GLN A 186 -9.443 6.085 1.950 1.00 15.00 C ATOM 232 CD GLN A 186 -10.664 5.233 1.649 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.793 5.635 1.926 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.455 4.067 1.059 1.00 15.00 N ATOM 0 H GLN A 186 -7.639 8.098 -0.425 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.923 6.961 2.214 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.635 5.824 -0.015 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.890 4.813 1.207 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -9.126 5.904 2.977 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.717 7.138 1.882 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.504 3.767 0.845 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.245 3.468 0.818 1.00 15.00 H new ATOM 243 N ARG A 187 -4.826 6.140 1.258 1.00 15.00 N ATOM 244 CA ARG A 187 -3.573 5.619 0.749 1.00 15.00 C ATOM 245 C ARG A 187 -3.182 4.351 1.509 1.00 15.00 C ATOM 246 O ARG A 187 -2.841 4.414 2.691 1.00 15.00 O ATOM 247 CB ARG A 187 -2.462 6.669 0.859 1.00 15.00 C ATOM 248 CG ARG A 187 -2.445 7.413 2.186 1.00 15.00 C ATOM 249 CD ARG A 187 -1.179 8.233 2.356 1.00 15.00 C ATOM 250 NE ARG A 187 0.000 7.389 2.534 1.00 15.00 N ATOM 251 CZ ARG A 187 1.194 7.853 2.897 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.381 9.158 3.078 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.207 7.014 3.073 1.00 15.00 N ATOM 0 H ARG A 187 -4.816 6.364 2.253 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.706 5.372 -0.304 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.498 6.180 0.716 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.577 7.391 0.050 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -3.314 8.069 2.246 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -2.528 6.698 3.005 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -1.040 8.870 1.483 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -1.287 8.892 3.218 1.00 15.00 H new ATOM 0 HE ARG A 187 -0.097 6.387 2.371 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.608 9.808 2.939 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.298 9.508 3.356 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.071 6.013 2.930 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.122 7.370 3.351 1.00 15.00 H new ATOM 267 N TYR A 188 -3.262 3.200 0.851 1.00 15.00 N ATOM 268 CA TYR A 188 -2.888 1.945 1.478 1.00 15.00 C ATOM 269 C TYR A 188 -1.851 1.235 0.624 1.00 15.00 C ATOM 270 O TYR A 188 -1.923 1.262 -0.606 1.00 15.00 O ATOM 271 CB TYR A 188 -4.122 1.054 1.692 1.00 15.00 C ATOM 272 CG TYR A 188 -4.880 0.705 0.425 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.845 1.562 -0.090 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.638 -0.485 -0.248 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.538 1.244 -1.239 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.331 -0.807 -1.399 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.277 0.061 -1.890 1.00 15.00 C ATOM 278 OH TYR A 188 -6.967 -0.258 -3.039 1.00 15.00 O ATOM 0 H TYR A 188 -3.582 3.113 -0.114 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.455 2.154 2.456 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.806 0.130 2.176 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.802 1.558 2.379 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -6.056 2.492 0.418 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.896 -1.170 0.134 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.284 1.922 -1.627 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.130 -1.737 -1.911 1.00 15.00 H new ATOM 0 HH TYR A 188 -6.937 0.500 -3.660 1.00 15.00 H new ATOM 288 N PHE A 189 -0.894 0.596 1.271 1.00 15.00 N ATOM 289 CA PHE A 189 0.179 -0.067 0.557 1.00 15.00 C ATOM 290 C PHE A 189 0.008 -1.577 0.614 1.00 15.00 C ATOM 291 O PHE A 189 -0.128 -2.167 1.688 1.00 15.00 O ATOM 292 CB PHE A 189 1.547 0.336 1.125 1.00 15.00 C ATOM 293 CG PHE A 189 1.845 1.808 1.006 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.337 2.547 -0.051 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.631 2.453 1.953 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.604 3.895 -0.165 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.901 3.804 1.842 1.00 15.00 C ATOM 298 CZ PHE A 189 2.388 4.525 0.781 1.00 15.00 C ATOM 0 H PHE A 189 -0.838 0.523 2.287 1.00 15.00 H new ATOM 0 HA PHE A 189 0.135 0.249 -0.485 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.592 0.049 2.176 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.325 -0.226 0.607 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.724 2.060 -0.795 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.035 1.893 2.784 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.200 4.458 -0.994 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.513 4.296 2.584 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.600 5.580 0.692 1.00 15.00 H new ATOM 308 N LEU A 190 0.010 -2.194 -0.551 1.00 15.00 N ATOM 309 CA LEU A 190 -0.049 -3.642 -0.651 1.00 15.00 C ATOM 310 C LEU A 190 1.349 -4.223 -0.653 1.00 15.00 C ATOM 311 O LEU A 190 2.273 -3.602 -1.154 1.00 15.00 O ATOM 312 CB LEU A 190 -0.730 -4.074 -1.947 1.00 15.00 C ATOM 313 CG LEU A 190 -2.241 -4.265 -1.894 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.686 -5.054 -3.112 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.663 -4.969 -0.613 1.00 15.00 C ATOM 0 H LEU A 190 0.052 -1.712 -1.449 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.617 -4.004 0.206 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.507 -3.331 -2.713 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.279 -5.012 -2.272 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.721 -3.287 -1.899 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.766 -5.194 -3.080 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.417 -4.509 -4.017 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.194 -6.027 -3.115 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.746 -5.091 -0.605 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.187 -5.948 -0.562 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.358 -4.373 0.247 1.00 15.00 H new ATOM 327 N ASN A 191 1.507 -5.420 -0.120 1.00 15.00 N ATOM 328 CA ASN A 191 2.743 -6.153 -0.328 1.00 15.00 C ATOM 329 C ASN A 191 2.488 -7.163 -1.431 1.00 15.00 C ATOM 330 O ASN A 191 1.770 -8.134 -1.220 1.00 15.00 O ATOM 331 CB ASN A 191 3.242 -6.883 0.929 1.00 15.00 C ATOM 332 CG ASN A 191 3.433 -6.000 2.154 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.386 -6.184 2.908 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.520 -5.073 2.394 1.00 15.00 N ATOM 0 H ASN A 191 0.810 -5.899 0.450 1.00 15.00 H new ATOM 0 HA ASN A 191 3.523 -5.439 -0.591 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.534 -7.673 1.177 1.00 15.00 H new ATOM 0 HB3 ASN A 191 4.191 -7.367 0.697 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.595 -4.486 3.225 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.741 -4.945 1.748 1.00 15.00 H new ATOM 341 N HIS A 192 3.056 -6.920 -2.609 1.00 15.00 N ATOM 342 CA HIS A 192 2.777 -7.735 -3.796 1.00 15.00 C ATOM 343 C HIS A 192 3.389 -9.131 -3.691 1.00 15.00 C ATOM 344 O HIS A 192 3.233 -9.955 -4.590 1.00 15.00 O ATOM 345 CB HIS A 192 3.309 -7.056 -5.059 1.00 15.00 C ATOM 346 CG HIS A 192 2.311 -6.188 -5.762 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.012 -6.578 -6.007 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.435 -4.950 -6.295 1.00 15.00 C ATOM 349 CE1 HIS A 192 0.382 -5.620 -6.658 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.221 -4.623 -6.843 1.00 15.00 N ATOM 0 H HIS A 192 3.717 -6.161 -2.771 1.00 15.00 H new ATOM 0 HA HIS A 192 1.693 -7.834 -3.856 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.176 -6.451 -4.794 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.656 -7.824 -5.751 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.323 -4.335 -6.290 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.647 -5.649 -6.984 1.00 15.00 H new ATOM 0 HE2 HIS A 192 1.003 -3.747 -7.318 1.00 15.00 H new ATOM 359 N ILE A 193 4.080 -9.386 -2.596 1.00 15.00 N ATOM 360 CA ILE A 193 4.708 -10.678 -2.368 1.00 15.00 C ATOM 361 C ILE A 193 3.749 -11.622 -1.640 1.00 15.00 C ATOM 362 O ILE A 193 3.537 -12.757 -2.064 1.00 15.00 O ATOM 363 CB ILE A 193 6.009 -10.521 -1.548 1.00 15.00 C ATOM 364 CG1 ILE A 193 5.777 -9.563 -0.374 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.139 -10.020 -2.437 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.917 -9.493 0.612 1.00 15.00 C ATOM 0 H ILE A 193 4.222 -8.711 -1.844 1.00 15.00 H new ATOM 0 HA ILE A 193 4.956 -11.105 -3.340 1.00 15.00 H new ATOM 0 HB ILE A 193 6.295 -11.494 -1.150 1.00 15.00 H new ATOM 0 HG12 ILE A 193 5.593 -8.564 -0.768 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.874 -9.869 0.155 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.048 -9.915 -1.845 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.311 -10.733 -3.243 1.00 15.00 H new ATOM 0 HG23 ILE A 193 6.867 -9.053 -2.860 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.667 -8.792 1.408 1.00 15.00 H new ATOM 0 HD12 ILE A 193 7.090 -10.481 1.039 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.819 -9.155 0.102 1.00 15.00 H new ATOM 378 N ASP A 194 3.167 -11.136 -0.554 1.00 15.00 N ATOM 379 CA ASP A 194 2.230 -11.922 0.244 1.00 15.00 C ATOM 380 C ASP A 194 0.783 -11.558 -0.076 1.00 15.00 C ATOM 381 O ASP A 194 -0.143 -12.275 0.310 1.00 15.00 O ATOM 382 CB ASP A 194 2.505 -11.726 1.738 1.00 15.00 C ATOM 383 CG ASP A 194 3.646 -12.585 2.244 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.815 -12.285 1.919 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 3.378 -13.565 2.975 1.00 15.00 O ATOM 0 H ASP A 194 3.327 -10.193 -0.200 1.00 15.00 H new ATOM 0 HA ASP A 194 2.377 -12.972 -0.010 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.735 -10.677 1.926 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.602 -11.960 2.302 1.00 15.00 H new ATOM 390 N GLN A 195 0.605 -10.423 -0.758 1.00 15.00 N ATOM 391 CA GLN A 195 -0.716 -9.860 -1.051 1.00 15.00 C ATOM 392 C GLN A 195 -1.318 -9.385 0.271 1.00 15.00 C ATOM 393 O GLN A 195 -2.520 -9.475 0.514 1.00 15.00 O ATOM 394 CB GLN A 195 -1.608 -10.902 -1.755 1.00 15.00 C ATOM 395 CG GLN A 195 -2.645 -10.326 -2.724 1.00 15.00 C ATOM 396 CD GLN A 195 -3.771 -9.556 -2.060 1.00 15.00 C ATOM 397 OE1 GLN A 195 -4.797 -10.126 -1.691 1.00 15.00 O ATOM 398 NE2 GLN A 195 -3.603 -8.250 -1.931 1.00 15.00 N ATOM 0 H GLN A 195 1.377 -9.866 -1.124 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.636 -9.016 -1.736 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.968 -11.594 -2.302 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.129 -11.484 -0.994 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.138 -9.667 -3.428 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.074 -11.143 -3.304 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.738 -7.813 -2.249 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.339 -7.680 -1.514 1.00 15.00 H new ATOM 407 N THR A 196 -0.454 -8.847 1.121 1.00 15.00 N ATOM 408 CA THR A 196 -0.865 -8.372 2.431 1.00 15.00 C ATOM 409 C THR A 196 -1.284 -6.909 2.387 1.00 15.00 C ATOM 410 O THR A 196 -0.695 -6.100 1.663 1.00 15.00 O ATOM 411 CB THR A 196 0.253 -8.552 3.470 1.00 15.00 C ATOM 412 OG1 THR A 196 1.533 -8.438 2.843 1.00 15.00 O ATOM 413 CG2 THR A 196 0.141 -9.892 4.167 1.00 15.00 C ATOM 0 H THR A 196 0.540 -8.729 0.924 1.00 15.00 H new ATOM 0 HA THR A 196 -1.723 -8.975 2.728 1.00 15.00 H new ATOM 0 HB THR A 196 0.146 -7.766 4.218 1.00 15.00 H new ATOM 0 HG1 THR A 196 2.238 -8.553 3.514 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.945 -9.991 4.896 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.821 -9.958 4.676 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.218 -10.692 3.431 1.00 15.00 H new ATOM 421 N THR A 197 -2.307 -6.586 3.159 1.00 15.00 N ATOM 422 CA THR A 197 -2.848 -5.242 3.215 1.00 15.00 C ATOM 423 C THR A 197 -2.213 -4.445 4.355 1.00 15.00 C ATOM 424 O THR A 197 -2.271 -4.859 5.512 1.00 15.00 O ATOM 425 CB THR A 197 -4.374 -5.309 3.411 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.681 -6.168 4.516 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.062 -5.828 2.156 1.00 15.00 C ATOM 0 H THR A 197 -2.786 -7.251 3.766 1.00 15.00 H new ATOM 0 HA THR A 197 -2.620 -4.737 2.277 1.00 15.00 H new ATOM 0 HB THR A 197 -4.739 -4.302 3.614 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.039 -6.012 5.240 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.139 -5.866 2.321 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.846 -5.162 1.321 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.695 -6.828 1.927 1.00 15.00 H new ATOM 435 N THR A 198 -1.598 -3.315 4.035 1.00 15.00 N ATOM 436 CA THR A 198 -0.939 -2.500 5.045 1.00 15.00 C ATOM 437 C THR A 198 -1.338 -1.021 4.920 1.00 15.00 C ATOM 438 O THR A 198 -1.360 -0.472 3.820 1.00 15.00 O ATOM 439 CB THR A 198 0.592 -2.628 4.920 1.00 15.00 C ATOM 440 OG1 THR A 198 0.955 -4.013 4.855 1.00 15.00 O ATOM 441 CG2 THR A 198 1.297 -1.978 6.101 1.00 15.00 C ATOM 0 H THR A 198 -1.542 -2.943 3.087 1.00 15.00 H new ATOM 0 HA THR A 198 -1.259 -2.864 6.021 1.00 15.00 H new ATOM 0 HB THR A 198 0.902 -2.116 4.009 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.900 -4.115 5.093 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.376 -2.084 5.984 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.039 -0.920 6.141 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.982 -2.463 7.025 1.00 15.00 H new ATOM 449 N TRP A 199 -1.676 -0.388 6.045 1.00 15.00 N ATOM 450 CA TRP A 199 -1.970 1.045 6.061 1.00 15.00 C ATOM 451 C TRP A 199 -0.820 1.818 6.696 1.00 15.00 C ATOM 452 O TRP A 199 -0.821 3.047 6.730 1.00 15.00 O ATOM 453 CB TRP A 199 -3.259 1.330 6.835 1.00 15.00 C ATOM 454 CG TRP A 199 -4.508 0.883 6.134 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.124 -0.331 6.245 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.302 1.654 5.224 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.248 -0.361 5.457 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.378 0.846 4.819 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.204 2.951 4.708 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.351 1.291 3.925 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.171 3.390 3.823 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.231 2.562 3.439 1.00 15.00 C ATOM 0 H TRP A 199 -1.753 -0.844 6.954 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.098 1.369 5.028 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.204 0.836 7.805 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.326 2.401 7.026 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.778 -1.147 6.862 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.884 -1.153 5.362 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.388 3.597 4.996 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.170 0.654 3.627 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.107 4.390 3.421 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.969 2.935 2.744 1.00 15.00 H new ATOM 473 N GLN A 200 0.160 1.083 7.200 1.00 15.00 N ATOM 474 CA GLN A 200 1.289 1.677 7.896 1.00 15.00 C ATOM 475 C GLN A 200 2.462 1.856 6.943 1.00 15.00 C ATOM 476 O GLN A 200 2.723 0.993 6.105 1.00 15.00 O ATOM 477 CB GLN A 200 1.704 0.785 9.064 1.00 15.00 C ATOM 478 CG GLN A 200 0.588 0.529 10.062 1.00 15.00 C ATOM 479 CD GLN A 200 0.982 -0.460 11.141 1.00 15.00 C ATOM 480 OE1 GLN A 200 1.798 -1.352 10.916 1.00 15.00 O ATOM 481 NE2 GLN A 200 0.400 -0.311 12.318 1.00 15.00 N ATOM 0 H GLN A 200 0.195 0.065 7.138 1.00 15.00 H new ATOM 0 HA GLN A 200 0.992 2.655 8.276 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.056 -0.170 8.673 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.544 1.247 9.582 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.299 1.472 10.527 1.00 15.00 H new ATOM 0 HG3 GLN A 200 -0.288 0.153 9.533 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -0.272 0.443 12.463 1.00 15.00 H new ATOM 0 HE22 GLN A 200 0.623 -0.950 13.082 1.00 15.00 H new ATOM 490 N ASP A 201 3.169 2.969 7.080 1.00 15.00 N ATOM 491 CA ASP A 201 4.349 3.222 6.263 1.00 15.00 C ATOM 492 C ASP A 201 5.471 2.267 6.666 1.00 15.00 C ATOM 493 O ASP A 201 5.879 2.230 7.829 1.00 15.00 O ATOM 494 CB ASP A 201 4.808 4.675 6.414 1.00 15.00 C ATOM 495 CG ASP A 201 5.926 5.030 5.451 1.00 15.00 C ATOM 496 OD1 ASP A 201 7.060 4.555 5.652 1.00 15.00 O ATOM 497 OD2 ASP A 201 5.669 5.789 4.491 1.00 15.00 O1- ATOM 0 H ASP A 201 2.948 3.709 7.746 1.00 15.00 H new ATOM 0 HA ASP A 201 4.094 3.052 5.217 1.00 15.00 H new ATOM 0 HB2 ASP A 201 3.961 5.340 6.245 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.146 4.842 7.437 1.00 15.00 H new ATOM 502 N PRO A 202 5.982 1.481 5.709 1.00 15.00 N ATOM 503 CA PRO A 202 6.992 0.453 5.979 1.00 15.00 C ATOM 504 C PRO A 202 8.345 1.016 6.416 1.00 15.00 C ATOM 505 O PRO A 202 9.193 0.280 6.925 1.00 15.00 O ATOM 506 CB PRO A 202 7.129 -0.291 4.649 1.00 15.00 C ATOM 507 CG PRO A 202 6.622 0.653 3.611 1.00 15.00 C ATOM 508 CD PRO A 202 5.599 1.523 4.287 1.00 15.00 C ATOM 0 HA PRO A 202 6.683 -0.179 6.811 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.167 -0.565 4.457 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.551 -1.215 4.655 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.435 1.255 3.204 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.179 0.110 2.776 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.620 2.541 3.897 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.589 1.144 4.134 1.00 15.00 H new ATOM 516 N ARG A 203 8.557 2.311 6.208 1.00 15.00 N ATOM 517 CA ARG A 203 9.821 2.943 6.566 1.00 15.00 C ATOM 518 C ARG A 203 9.785 3.449 7.997 1.00 15.00 C ATOM 519 O ARG A 203 10.822 3.582 8.647 1.00 15.00 O ATOM 520 CB ARG A 203 10.130 4.100 5.616 1.00 15.00 C ATOM 521 CG ARG A 203 10.392 3.660 4.191 1.00 15.00 C ATOM 522 CD ARG A 203 10.195 4.806 3.217 1.00 15.00 C ATOM 523 NE ARG A 203 10.988 5.988 3.566 1.00 15.00 N ATOM 524 CZ ARG A 203 10.795 7.193 3.027 1.00 15.00 C ATOM 525 NH1 ARG A 203 9.799 7.388 2.169 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 11.578 8.210 3.368 1.00 15.00 N ATOM 0 H ARG A 203 7.871 2.942 5.794 1.00 15.00 H new ATOM 0 HA ARG A 203 10.607 2.193 6.480 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.294 4.799 5.624 1.00 15.00 H new ATOM 0 HB3 ARG A 203 11.001 4.641 5.986 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.410 3.279 4.107 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.722 2.840 3.932 1.00 15.00 H new ATOM 0 HD2 ARG A 203 10.465 4.475 2.214 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.140 5.077 3.190 1.00 15.00 H new ATOM 0 HE ARG A 203 11.729 5.884 4.260 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.180 6.616 1.922 1.00 15.00 H new ATOM 0 HH12 ARG A 203 9.653 8.310 1.758 1.00 15.00 H new ATOM 0 HH21 ARG A 203 12.329 8.071 4.044 1.00 15.00 H new ATOM 0 HH22 ARG A 203 11.428 9.130 2.954 1.00 15.00 H new ATOM 540 N LYS A 204 8.587 3.746 8.479 1.00 15.00 N ATOM 541 CA LYS A 204 8.417 4.253 9.831 1.00 15.00 C ATOM 542 C LYS A 204 8.258 3.103 10.818 1.00 15.00 C ATOM 543 O LYS A 204 8.351 3.301 12.029 1.00 15.00 O ATOM 544 CB LYS A 204 7.218 5.198 9.906 1.00 15.00 C ATOM 545 CG LYS A 204 7.321 6.374 8.944 1.00 15.00 C ATOM 546 CD LYS A 204 6.178 7.358 9.127 1.00 15.00 C ATOM 547 CE LYS A 204 6.244 8.046 10.480 1.00 15.00 C ATOM 548 NZ LYS A 204 5.160 9.047 10.643 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.719 3.644 7.953 1.00 15.00 H new ATOM 0 HA LYS A 204 9.311 4.815 10.101 1.00 15.00 H new ATOM 0 HB2 LYS A 204 6.308 4.638 9.689 1.00 15.00 H new ATOM 0 HB3 LYS A 204 7.125 5.576 10.924 1.00 15.00 H new ATOM 0 HG2 LYS A 204 8.270 6.887 9.099 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.322 6.005 7.918 1.00 15.00 H new ATOM 0 HD2 LYS A 204 6.211 8.107 8.335 1.00 15.00 H new ATOM 0 HD3 LYS A 204 5.227 6.834 9.030 1.00 15.00 H new ATOM 0 HE2 LYS A 204 6.172 7.300 11.271 1.00 15.00 H new ATOM 0 HE3 LYS A 204 7.211 8.536 10.592 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 5.239 9.495 11.578 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 5.244 9.773 9.903 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 4.237 8.575 10.562 1.00 15.00 H new ATOM 562 N ALA A 205 7.993 1.915 10.271 1.00 15.00 N ATOM 563 CA ALA A 205 7.888 0.679 11.048 1.00 15.00 C ATOM 564 C ALA A 205 6.663 0.686 11.961 1.00 15.00 C ATOM 565 O ALA A 205 5.585 0.259 11.497 1.00 15.00 O ATOM 566 CB ALA A 205 9.162 0.423 11.848 1.00 15.00 C ATOM 567 OXT ALA A 205 6.784 1.101 13.134 1.00 15.00 O ATOM 0 H ALA A 205 7.844 1.783 9.271 1.00 15.00 H new ATOM 0 HA ALA A 205 7.762 -0.139 10.339 1.00 15.00 H new ATOM 0 HB1 ALA A 205 9.056 -0.502 12.416 1.00 15.00 H new ATOM 0 HB2 ALA A 205 10.008 0.335 11.166 1.00 15.00 H new ATOM 0 HB3 ALA A 205 9.333 1.252 12.534 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 1.644 -2.089 -11.095 1.00 15.00 N ATOM 575 CA SER B 201 0.595 -1.352 -10.368 1.00 15.00 C ATOM 576 C SER B 201 -0.777 -1.962 -10.635 1.00 15.00 C ATOM 577 O SER B 201 -1.283 -1.918 -11.756 1.00 15.00 O ATOM 578 CB SER B 201 0.621 0.117 -10.782 1.00 15.00 C ATOM 579 OG SER B 201 1.916 0.665 -10.591 1.00 15.00 O ATOM 0 HA SER B 201 0.790 -1.423 -9.298 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.331 0.211 -11.828 1.00 15.00 H new ATOM 0 HB3 SER B 201 -0.108 0.679 -10.197 1.00 15.00 H new ATOM 0 HG SER B 201 2.592 -0.011 -10.806 1.00 15.00 H new ATOM 587 N THR B 202 -1.361 -2.546 -9.601 1.00 15.00 N ATOM 588 CA THR B 202 -2.669 -3.169 -9.704 1.00 15.00 C ATOM 589 C THR B 202 -3.590 -2.615 -8.623 1.00 15.00 C ATOM 590 O THR B 202 -3.241 -2.618 -7.442 1.00 15.00 O ATOM 591 CB THR B 202 -2.566 -4.702 -9.555 1.00 15.00 C ATOM 592 OG1 THR B 202 -1.531 -5.204 -10.410 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.886 -5.375 -9.907 1.00 15.00 C ATOM 0 H THR B 202 -0.944 -2.601 -8.672 1.00 15.00 H new ATOM 0 HA THR B 202 -3.077 -2.943 -10.689 1.00 15.00 H new ATOM 0 HB THR B 202 -2.328 -4.928 -8.516 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.468 -6.177 -10.311 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.786 -6.454 -9.794 1.00 15.00 H new ATOM 0 HG22 THR B 202 -4.669 -5.011 -9.241 1.00 15.00 H new ATOM 0 HG23 THR B 202 -4.150 -5.142 -10.939 1.00 15.00 H new ATOM 601 N TYR B 203 -4.758 -2.132 -9.023 1.00 15.00 N ATOM 602 CA TYR B 203 -5.684 -1.528 -8.078 1.00 15.00 C ATOM 603 C TYR B 203 -6.831 -2.477 -7.741 1.00 15.00 C ATOM 604 O TYR B 203 -7.680 -2.768 -8.586 1.00 15.00 O ATOM 605 CB TYR B 203 -6.238 -0.212 -8.629 1.00 15.00 C ATOM 606 CG TYR B 203 -7.115 0.526 -7.641 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.559 1.387 -6.707 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.494 0.351 -7.634 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.350 2.055 -5.795 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.293 1.014 -6.723 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.715 1.863 -5.804 1.00 15.00 C ATOM 612 OH TYR B 203 -9.502 2.529 -4.895 1.00 15.00 O ATOM 0 H TYR B 203 -5.085 -2.147 -9.989 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.130 -1.322 -7.162 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.407 0.431 -8.919 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.812 -0.417 -9.532 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.490 1.537 -6.693 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -8.948 -0.315 -8.353 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.902 2.726 -5.077 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.363 0.868 -6.731 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.790 1.907 -4.194 1.00 15.00 H new ATOM 622 N PRO B 204 -6.850 -2.994 -6.507 1.00 15.00 N ATOM 623 CA PRO B 204 -7.939 -3.808 -5.994 1.00 15.00 C ATOM 624 C PRO B 204 -8.987 -2.947 -5.285 1.00 15.00 C ATOM 625 O PRO B 204 -9.717 -2.192 -5.925 1.00 15.00 O ATOM 626 CB PRO B 204 -7.234 -4.747 -5.001 1.00 15.00 C ATOM 627 CG PRO B 204 -5.835 -4.217 -4.841 1.00 15.00 C ATOM 628 CD PRO B 204 -5.797 -2.866 -5.505 1.00 15.00 C ATOM 0 HA PRO B 204 -8.481 -4.338 -6.777 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.756 -4.764 -4.044 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -7.222 -5.771 -5.375 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.572 -4.136 -3.786 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.112 -4.892 -5.299 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.999 -2.059 -4.801 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.826 -2.660 -5.956 1.00 15.00 H new ATOM 636 N HIS B 205 -9.040 -3.053 -3.965 1.00 15.00 N ATOM 637 CA HIS B 205 -9.927 -2.230 -3.158 1.00 15.00 C ATOM 638 C HIS B 205 -9.296 -2.016 -1.792 1.00 15.00 C ATOM 639 O HIS B 205 -8.677 -2.936 -1.248 1.00 15.00 O ATOM 640 CB HIS B 205 -11.295 -2.903 -3.001 1.00 15.00 C ATOM 641 CG HIS B 205 -12.334 -2.023 -2.368 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.431 -1.823 -1.007 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.327 -1.290 -2.923 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.438 -1.010 -0.754 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.998 -0.672 -1.899 1.00 15.00 N ATOM 0 H HIS B 205 -8.473 -3.708 -3.427 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.074 -1.270 -3.654 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.649 -3.219 -3.982 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.179 -3.804 -2.399 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -11.819 -2.239 -0.305 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.550 -1.207 -3.977 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.751 -0.677 0.225 1.00 15.00 H new HETATM 654 N SEP B 206 -9.456 -0.820 -1.240 1.00 15.00 N HETATM 655 CA SEP B 206 -8.918 -0.502 0.076 1.00 15.00 C HETATM 656 CB SEP B 206 -9.333 0.915 0.488 1.00 15.00 C HETATM 657 OG SEP B 206 -9.275 1.811 -0.606 1.00 15.00 O HETATM 658 C SEP B 206 -9.408 -1.520 1.111 1.00 15.00 C HETATM 659 O SEP B 206 -10.592 -1.868 1.135 1.00 15.00 O HETATM 660 P SEP B 206 -10.552 2.192 -1.532 1.00 15.00 P HETATM 661 O1P SEP B 206 -10.618 1.243 -2.655 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.382 3.558 -2.025 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.766 2.095 -0.720 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.346 0.896 0.891 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.679 1.269 1.285 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.830 -0.549 0.030 1.00 15.00 H new HETATM 0 H SEP B 206 -10.019 -0.132 -1.741 1.00 15.00 H new ATOM 668 N PRO B 207 -8.496 -1.997 1.975 1.00 15.00 N ATOM 669 CA PRO B 207 -8.789 -3.049 2.958 1.00 15.00 C ATOM 670 C PRO B 207 -9.984 -2.718 3.852 1.00 15.00 C ATOM 671 O PRO B 207 -10.938 -3.492 3.943 1.00 15.00 O ATOM 672 CB PRO B 207 -7.511 -3.131 3.798 1.00 15.00 C ATOM 673 CG PRO B 207 -6.436 -2.536 2.952 1.00 15.00 C ATOM 674 CD PRO B 207 -7.101 -1.539 2.049 1.00 15.00 C ATOM 0 HA PRO B 207 -9.057 -3.983 2.465 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.621 -2.583 4.734 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.279 -4.164 4.058 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.679 -2.054 3.570 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.929 -3.307 2.371 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.034 -0.529 2.453 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.635 -1.520 1.064 1.00 15.00 H new ATOM 682 N THR B 208 -9.928 -1.568 4.506 1.00 15.00 N ATOM 683 CA THR B 208 -10.984 -1.157 5.415 1.00 15.00 C ATOM 684 C THR B 208 -11.090 0.365 5.447 1.00 15.00 C ATOM 685 O THR B 208 -10.081 1.067 5.346 1.00 15.00 O ATOM 686 CB THR B 208 -10.745 -1.706 6.845 1.00 15.00 C ATOM 687 OG1 THR B 208 -11.793 -1.282 7.728 1.00 15.00 O ATOM 688 CG2 THR B 208 -9.398 -1.254 7.394 1.00 15.00 C ATOM 0 H THR B 208 -9.160 -0.902 4.423 1.00 15.00 H new ATOM 0 HA THR B 208 -11.922 -1.573 5.048 1.00 15.00 H new ATOM 0 HB THR B 208 -10.745 -2.794 6.783 1.00 15.00 H new ATOM 0 HG1 THR B 208 -11.628 -1.638 8.626 1.00 15.00 H new ATOM 0 HG21 THR B 208 -9.261 -1.656 8.398 1.00 15.00 H new ATOM 0 HG22 THR B 208 -8.600 -1.617 6.746 1.00 15.00 H new ATOM 0 HG23 THR B 208 -9.367 -0.165 7.432 1.00 15.00 H new ATOM 696 N SER B 209 -12.310 0.866 5.560 1.00 15.00 N ATOM 697 CA SER B 209 -12.543 2.297 5.621 1.00 15.00 C ATOM 698 C SER B 209 -12.487 2.779 7.067 1.00 15.00 C ATOM 699 O SER B 209 -13.463 2.548 7.814 1.00 15.00 O ATOM 700 CB SER B 209 -13.895 2.632 4.983 1.00 15.00 C ATOM 701 OG SER B 209 -14.920 1.793 5.491 1.00 15.00 O ATOM 702 OXT SER B 209 -11.464 3.374 7.460 1.00 15.00 O ATOM 0 H SER B 209 -13.156 0.299 5.611 1.00 15.00 H new ATOM 0 HA SER B 209 -11.761 2.812 5.063 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.144 3.675 5.178 1.00 15.00 H new ATOM 0 HB3 SER B 209 -13.829 2.517 3.901 1.00 15.00 H new ATOM 0 HG SER B 209 -14.830 1.719 6.464 1.00 15.00 H new TER 708 SER B 209