USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 337 hydrogens (10 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 202 TPO H2 : B 202 TPO N : B 201 SER C :(H bumps) 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= -2.05! K(o=-2!,f=0.87) USER MOD Set 1.2: A 198 THR OG1 : rot -140:sc= 0.00751 USER MOD Single : A 179 MET CE :methyl -162:sc= -0.0472 (180deg=-0.443) USER MOD Single : A 181 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0272) USER MOD Single : A 182 THR OG1 : rot 130:sc= -1.99! USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= 0.216 K(o=0.22,f=-0.93) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.879 K(o=-0.88,f=-5.8!) USER MOD Single : A 195 GLN : amide:sc= -1.25 K(o=-1.3,f=-0.16) USER MOD Single : A 196 THR OG1 : rot 140:sc= -4.8! USER MOD Single : A 197 THR OG1 : rot 38:sc= 0.0437 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 204 LYS NZ :NH3+ -148:sc= 0.45 (180deg=-0.584) USER MOD Single : B 201 SER OG : rot 37:sc= 0.205 USER MOD Single : B 203 TYR OH : rot -119:sc= 1.23 USER MOD Single : B 205 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot -7:sc= 0.836 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.109 1.314 -6.444 1.00 15.00 N ATOM 2 CA ASP A 170 14.884 0.477 -6.441 1.00 15.00 C ATOM 3 C ASP A 170 14.395 0.210 -5.019 1.00 15.00 C ATOM 4 O ASP A 170 13.299 -0.313 -4.820 1.00 15.00 O ATOM 5 CB ASP A 170 15.148 -0.850 -7.154 1.00 15.00 C ATOM 6 CG ASP A 170 15.686 -0.656 -8.553 1.00 15.00 C ATOM 7 OD1 ASP A 170 16.884 -0.336 -8.687 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 14.911 -0.795 -9.523 1.00 15.00 O ATOM 0 HA ASP A 170 14.106 1.026 -6.972 1.00 15.00 H new ATOM 0 HB2 ASP A 170 15.859 -1.436 -6.572 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.223 -1.425 -7.200 1.00 15.00 H new ATOM 13 N VAL A 171 15.215 0.560 -4.030 1.00 15.00 N ATOM 14 CA VAL A 171 14.882 0.303 -2.630 1.00 15.00 C ATOM 15 C VAL A 171 13.810 1.257 -2.036 1.00 15.00 C ATOM 16 O VAL A 171 13.061 0.831 -1.158 1.00 15.00 O ATOM 17 CB VAL A 171 16.151 0.315 -1.735 1.00 15.00 C ATOM 18 CG1 VAL A 171 16.807 1.686 -1.701 1.00 15.00 C ATOM 19 CG2 VAL A 171 15.825 -0.162 -0.326 1.00 15.00 C ATOM 0 H VAL A 171 16.113 1.022 -4.172 1.00 15.00 H new ATOM 0 HA VAL A 171 14.439 -0.693 -2.631 1.00 15.00 H new ATOM 0 HB VAL A 171 16.866 -0.378 -2.178 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.691 1.651 -1.064 1.00 15.00 H new ATOM 0 HG12 VAL A 171 17.099 1.975 -2.711 1.00 15.00 H new ATOM 0 HG13 VAL A 171 16.102 2.417 -1.304 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.729 -0.145 0.282 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.077 0.496 0.117 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.435 -1.179 -0.367 1.00 15.00 H new ATOM 29 N PRO A 172 13.679 2.543 -2.480 1.00 15.00 N ATOM 30 CA PRO A 172 12.725 3.481 -1.856 1.00 15.00 C ATOM 31 C PRO A 172 11.266 3.050 -1.989 1.00 15.00 C ATOM 32 O PRO A 172 10.385 3.644 -1.373 1.00 15.00 O ATOM 33 CB PRO A 172 12.951 4.795 -2.608 1.00 15.00 C ATOM 34 CG PRO A 172 13.549 4.381 -3.902 1.00 15.00 C ATOM 35 CD PRO A 172 14.412 3.200 -3.577 1.00 15.00 C ATOM 0 HA PRO A 172 12.898 3.545 -0.782 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.015 5.334 -2.757 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.617 5.459 -2.057 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.778 4.118 -4.626 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.135 5.188 -4.341 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.531 2.539 -4.435 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.412 3.504 -3.268 1.00 15.00 H new ATOM 43 N LEU A 173 11.006 2.041 -2.807 1.00 15.00 N ATOM 44 CA LEU A 173 9.658 1.523 -2.962 1.00 15.00 C ATOM 45 C LEU A 173 9.728 0.019 -3.206 1.00 15.00 C ATOM 46 O LEU A 173 10.133 -0.420 -4.284 1.00 15.00 O ATOM 47 CB LEU A 173 8.938 2.226 -4.124 1.00 15.00 C ATOM 48 CG LEU A 173 7.411 2.360 -3.993 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.830 3.009 -5.239 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.741 1.016 -3.747 1.00 15.00 C ATOM 0 H LEU A 173 11.710 1.566 -3.372 1.00 15.00 H new ATOM 0 HA LEU A 173 9.090 1.716 -2.052 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.361 3.224 -4.236 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.157 1.682 -5.043 1.00 15.00 H new ATOM 0 HG LEU A 173 7.213 2.993 -3.128 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.749 3.098 -5.133 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.264 4.000 -5.369 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.060 2.395 -6.110 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.664 1.157 -3.661 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.954 0.346 -4.580 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.125 0.582 -2.824 1.00 15.00 H new ATOM 62 N PRO A 174 9.387 -0.784 -2.186 1.00 15.00 N ATOM 63 CA PRO A 174 9.369 -2.250 -2.291 1.00 15.00 C ATOM 64 C PRO A 174 8.439 -2.720 -3.413 1.00 15.00 C ATOM 65 O PRO A 174 7.319 -2.233 -3.548 1.00 15.00 O ATOM 66 CB PRO A 174 8.867 -2.701 -0.908 1.00 15.00 C ATOM 67 CG PRO A 174 9.158 -1.555 -0.005 1.00 15.00 C ATOM 68 CD PRO A 174 8.996 -0.324 -0.844 1.00 15.00 C ATOM 0 HA PRO A 174 10.343 -2.670 -2.542 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.801 -2.927 -0.929 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.378 -3.605 -0.577 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.474 -1.543 0.844 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.168 -1.622 0.400 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.970 0.044 -0.827 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.632 0.489 -0.495 1.00 15.00 H new ATOM 76 N ALA A 175 8.896 -3.693 -4.191 1.00 15.00 N ATOM 77 CA ALA A 175 8.226 -4.051 -5.437 1.00 15.00 C ATOM 78 C ALA A 175 7.161 -5.120 -5.231 1.00 15.00 C ATOM 79 O ALA A 175 6.420 -5.453 -6.157 1.00 15.00 O ATOM 80 CB ALA A 175 9.247 -4.521 -6.460 1.00 15.00 C ATOM 0 H ALA A 175 9.726 -4.248 -3.983 1.00 15.00 H new ATOM 0 HA ALA A 175 7.722 -3.157 -5.806 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.738 -4.786 -7.387 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.962 -3.721 -6.654 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.774 -5.393 -6.073 1.00 15.00 H new ATOM 86 N GLY A 176 7.090 -5.659 -4.026 1.00 15.00 N ATOM 87 CA GLY A 176 6.042 -6.604 -3.700 1.00 15.00 C ATOM 88 C GLY A 176 4.847 -5.913 -3.079 1.00 15.00 C ATOM 89 O GLY A 176 3.906 -6.561 -2.610 1.00 15.00 O ATOM 0 H GLY A 176 7.740 -5.460 -3.265 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.731 -7.130 -4.603 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.429 -7.355 -3.011 1.00 15.00 H new ATOM 93 N TRP A 177 4.892 -4.586 -3.081 1.00 15.00 N ATOM 94 CA TRP A 177 3.862 -3.776 -2.455 1.00 15.00 C ATOM 95 C TRP A 177 3.074 -3.015 -3.516 1.00 15.00 C ATOM 96 O TRP A 177 3.652 -2.392 -4.405 1.00 15.00 O ATOM 97 CB TRP A 177 4.492 -2.797 -1.455 1.00 15.00 C ATOM 98 CG TRP A 177 5.217 -3.474 -0.323 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.246 -4.363 -0.424 1.00 15.00 C ATOM 100 CD2 TRP A 177 4.983 -3.303 1.079 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.656 -4.765 0.820 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.898 -4.129 1.758 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.087 -2.540 1.826 1.00 15.00 C ATOM 104 CZ2 TRP A 177 5.944 -4.209 3.143 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.136 -2.620 3.204 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.058 -3.451 3.847 1.00 15.00 C ATOM 0 H TRP A 177 5.641 -4.046 -3.515 1.00 15.00 H new ATOM 0 HA TRP A 177 3.178 -4.432 -1.916 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.189 -2.148 -1.985 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.711 -2.158 -1.044 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.677 -4.703 -1.354 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.405 -5.430 1.013 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.369 -1.899 1.337 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.656 -4.848 3.644 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.450 -2.031 3.795 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.068 -3.493 4.926 1.00 15.00 H new ATOM 117 N GLU A 178 1.758 -3.063 -3.406 1.00 15.00 N ATOM 118 CA GLU A 178 0.881 -2.418 -4.369 1.00 15.00 C ATOM 119 C GLU A 178 0.580 -0.985 -3.936 1.00 15.00 C ATOM 120 O GLU A 178 0.197 -0.743 -2.789 1.00 15.00 O ATOM 121 CB GLU A 178 -0.420 -3.224 -4.507 1.00 15.00 C ATOM 122 CG GLU A 178 -1.407 -2.626 -5.495 1.00 15.00 C ATOM 123 CD GLU A 178 -2.393 -3.651 -6.014 1.00 15.00 C ATOM 124 OE1 GLU A 178 -3.166 -4.198 -5.201 1.00 15.00 O1- ATOM 125 OE2 GLU A 178 -2.357 -3.952 -7.224 1.00 15.00 O ATOM 0 H GLU A 178 1.269 -3.546 -2.652 1.00 15.00 H new ATOM 0 HA GLU A 178 1.379 -2.384 -5.338 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.176 -4.239 -4.820 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.897 -3.297 -3.530 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.951 -1.813 -5.015 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.861 -2.193 -6.333 1.00 15.00 H new ATOM 132 N MET A 179 0.724 -0.043 -4.867 1.00 15.00 N ATOM 133 CA MET A 179 0.502 1.364 -4.561 1.00 15.00 C ATOM 134 C MET A 179 -0.947 1.743 -4.796 1.00 15.00 C ATOM 135 O MET A 179 -1.332 2.097 -5.912 1.00 15.00 O ATOM 136 CB MET A 179 1.369 2.287 -5.423 1.00 15.00 C ATOM 137 CG MET A 179 2.866 2.137 -5.241 1.00 15.00 C ATOM 138 SD MET A 179 3.440 2.681 -3.623 1.00 15.00 S ATOM 139 CE MET A 179 3.201 4.453 -3.753 1.00 15.00 C ATOM 0 H MET A 179 0.992 -0.230 -5.833 1.00 15.00 H new ATOM 0 HA MET A 179 0.770 1.492 -3.512 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.129 2.108 -6.471 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.096 3.320 -5.206 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.140 1.092 -5.385 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.379 2.710 -6.013 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.790 4.957 -2.986 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.522 4.792 -4.738 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.146 4.689 -3.614 1.00 15.00 H new ATOM 149 N ALA A 180 -1.757 1.646 -3.760 1.00 15.00 N ATOM 150 CA ALA A 180 -3.133 2.077 -3.855 1.00 15.00 C ATOM 151 C ALA A 180 -3.238 3.533 -3.436 1.00 15.00 C ATOM 152 O ALA A 180 -3.344 3.853 -2.252 1.00 15.00 O ATOM 153 CB ALA A 180 -4.035 1.195 -3.018 1.00 15.00 C ATOM 0 H ALA A 180 -1.486 1.275 -2.849 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.465 1.987 -4.889 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.065 1.540 -3.106 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.966 0.166 -3.370 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.724 1.243 -1.974 1.00 15.00 H new ATOM 159 N LYS A 181 -3.151 4.408 -4.421 1.00 15.00 N ATOM 160 CA LYS A 181 -3.171 5.839 -4.185 1.00 15.00 C ATOM 161 C LYS A 181 -4.522 6.413 -4.609 1.00 15.00 C ATOM 162 O LYS A 181 -4.820 6.469 -5.802 1.00 15.00 O ATOM 163 CB LYS A 181 -2.047 6.523 -4.979 1.00 15.00 C ATOM 164 CG LYS A 181 -0.656 5.911 -4.777 1.00 15.00 C ATOM 165 CD LYS A 181 0.410 6.689 -5.539 1.00 15.00 C ATOM 166 CE LYS A 181 0.111 6.751 -7.034 1.00 15.00 C ATOM 167 NZ LYS A 181 0.124 5.406 -7.671 1.00 15.00 N1+ ATOM 0 H LYS A 181 -3.065 4.148 -5.403 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.017 6.023 -3.122 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.295 6.485 -6.040 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.010 7.575 -4.698 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.412 5.901 -3.715 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.661 4.874 -5.112 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.475 7.701 -5.140 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.382 6.221 -5.382 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.864 7.214 -7.188 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.847 7.389 -7.523 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.000 5.507 -8.699 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.032 4.938 -7.476 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.651 4.831 -7.284 1.00 15.00 H new ATOM 181 N THR A 182 -5.347 6.803 -3.645 1.00 15.00 N ATOM 182 CA THR A 182 -6.652 7.366 -3.962 1.00 15.00 C ATOM 183 C THR A 182 -6.619 8.890 -3.855 1.00 15.00 C ATOM 184 O THR A 182 -6.052 9.442 -2.900 1.00 15.00 O ATOM 185 CB THR A 182 -7.761 6.814 -3.041 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.572 7.279 -1.705 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.775 5.292 -3.051 1.00 15.00 C ATOM 0 H THR A 182 -5.139 6.741 -2.648 1.00 15.00 H new ATOM 0 HA THR A 182 -6.883 7.073 -4.986 1.00 15.00 H new ATOM 0 HB THR A 182 -8.718 7.174 -3.419 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.411 7.656 -1.368 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.566 4.931 -2.394 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.956 4.936 -4.065 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.813 4.917 -2.701 1.00 15.00 H new ATOM 195 N SER A 183 -7.254 9.558 -4.816 1.00 15.00 N ATOM 196 CA SER A 183 -7.222 11.014 -4.917 1.00 15.00 C ATOM 197 C SER A 183 -7.953 11.677 -3.747 1.00 15.00 C ATOM 198 O SER A 183 -7.814 12.880 -3.514 1.00 15.00 O ATOM 199 CB SER A 183 -7.848 11.452 -6.243 1.00 15.00 C ATOM 200 OG SER A 183 -7.296 10.724 -7.330 1.00 15.00 O ATOM 0 H SER A 183 -7.804 9.105 -5.545 1.00 15.00 H new ATOM 0 HA SER A 183 -6.180 11.333 -4.879 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.927 11.299 -6.208 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.682 12.519 -6.393 1.00 15.00 H new ATOM 0 HG SER A 183 -7.712 11.019 -8.167 1.00 15.00 H new ATOM 206 N SER A 184 -8.747 10.892 -3.028 1.00 15.00 N ATOM 207 CA SER A 184 -9.454 11.391 -1.860 1.00 15.00 C ATOM 208 C SER A 184 -8.505 11.543 -0.673 1.00 15.00 C ATOM 209 O SER A 184 -8.837 12.193 0.323 1.00 15.00 O ATOM 210 CB SER A 184 -10.617 10.465 -1.507 1.00 15.00 C ATOM 211 OG SER A 184 -11.522 10.363 -2.595 1.00 15.00 O ATOM 0 H SER A 184 -8.916 9.908 -3.235 1.00 15.00 H new ATOM 0 HA SER A 184 -9.856 12.376 -2.097 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.237 9.477 -1.249 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.138 10.845 -0.628 1.00 15.00 H new ATOM 0 HG SER A 184 -12.259 9.765 -2.352 1.00 15.00 H new ATOM 217 N GLY A 185 -7.327 10.936 -0.779 1.00 15.00 N ATOM 218 CA GLY A 185 -6.316 11.105 0.242 1.00 15.00 C ATOM 219 C GLY A 185 -6.048 9.848 1.047 1.00 15.00 C ATOM 220 O GLY A 185 -5.729 9.927 2.235 1.00 15.00 O ATOM 0 H GLY A 185 -7.057 10.331 -1.554 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.388 11.430 -0.228 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -6.626 11.901 0.919 1.00 15.00 H new ATOM 224 N GLN A 186 -6.159 8.688 0.415 1.00 15.00 N ATOM 225 CA GLN A 186 -5.846 7.439 1.102 1.00 15.00 C ATOM 226 C GLN A 186 -4.640 6.774 0.467 1.00 15.00 C ATOM 227 O GLN A 186 -4.654 6.436 -0.717 1.00 15.00 O ATOM 228 CB GLN A 186 -7.020 6.450 1.107 1.00 15.00 C ATOM 229 CG GLN A 186 -8.198 6.860 1.977 1.00 15.00 C ATOM 230 CD GLN A 186 -9.250 7.646 1.217 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.212 8.876 1.168 1.00 15.00 O ATOM 232 NE2 GLN A 186 -10.196 6.940 0.614 1.00 15.00 N ATOM 0 H GLN A 186 -6.458 8.583 -0.555 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.631 7.704 2.137 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.371 6.320 0.083 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.657 5.479 1.446 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.656 5.967 2.403 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.835 7.461 2.811 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -10.192 5.922 0.679 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.928 7.415 0.085 1.00 15.00 H new ATOM 241 N ARG A 187 -3.594 6.602 1.256 1.00 15.00 N ATOM 242 CA ARG A 187 -2.423 5.877 0.808 1.00 15.00 C ATOM 243 C ARG A 187 -2.262 4.583 1.609 1.00 15.00 C ATOM 244 O ARG A 187 -1.776 4.596 2.742 1.00 15.00 O ATOM 245 CB ARG A 187 -1.156 6.741 0.911 1.00 15.00 C ATOM 246 CG ARG A 187 -0.941 7.390 2.273 1.00 15.00 C ATOM 247 CD ARG A 187 0.470 7.937 2.412 1.00 15.00 C ATOM 248 NE ARG A 187 1.474 6.883 2.264 1.00 15.00 N ATOM 249 CZ ARG A 187 2.760 7.013 2.598 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.211 8.147 3.119 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 3.594 5.998 2.413 1.00 15.00 N ATOM 0 H ARG A 187 -3.534 6.956 2.211 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.564 5.623 -0.243 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.290 6.122 0.677 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.203 7.523 0.153 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.661 8.197 2.410 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.128 6.659 3.059 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.638 8.708 1.660 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.582 8.413 3.386 1.00 15.00 H new ATOM 0 HE ARG A 187 1.171 5.988 1.880 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.573 8.929 3.268 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.195 8.237 3.371 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.252 5.123 2.017 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.577 6.093 2.667 1.00 15.00 H new ATOM 265 N TYR A 188 -2.717 3.474 1.040 1.00 15.00 N ATOM 266 CA TYR A 188 -2.562 2.180 1.682 1.00 15.00 C ATOM 267 C TYR A 188 -1.854 1.225 0.733 1.00 15.00 C ATOM 268 O TYR A 188 -2.037 1.294 -0.484 1.00 15.00 O ATOM 269 CB TYR A 188 -3.918 1.612 2.136 1.00 15.00 C ATOM 270 CG TYR A 188 -4.921 1.366 1.029 1.00 15.00 C ATOM 271 CD1 TYR A 188 -4.948 0.153 0.351 1.00 15.00 C ATOM 272 CD2 TYR A 188 -5.850 2.336 0.670 1.00 15.00 C ATOM 273 CE1 TYR A 188 -5.864 -0.081 -0.655 1.00 15.00 C ATOM 274 CE2 TYR A 188 -6.768 2.107 -0.333 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.772 0.898 -0.994 1.00 15.00 C ATOM 276 OH TYR A 188 -7.679 0.667 -2.000 1.00 15.00 O ATOM 0 H TYR A 188 -3.194 3.447 0.139 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.954 2.304 2.578 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.742 0.672 2.660 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.359 2.301 2.856 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -4.241 -0.619 0.616 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -5.853 3.285 1.186 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -5.869 -1.028 -1.174 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.481 2.873 -0.600 1.00 15.00 H new ATOM 0 HH TYR A 188 -8.249 1.456 -2.114 1.00 15.00 H new ATOM 286 N PHE A 189 -1.050 0.338 1.290 1.00 15.00 N ATOM 287 CA PHE A 189 -0.237 -0.555 0.486 1.00 15.00 C ATOM 288 C PHE A 189 -0.631 -2.004 0.706 1.00 15.00 C ATOM 289 O PHE A 189 -0.825 -2.445 1.840 1.00 15.00 O ATOM 290 CB PHE A 189 1.243 -0.378 0.824 1.00 15.00 C ATOM 291 CG PHE A 189 1.759 1.009 0.583 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.431 1.684 -0.575 1.00 15.00 C ATOM 293 CD2 PHE A 189 2.575 1.632 1.512 1.00 15.00 C ATOM 294 CE1 PHE A 189 1.904 2.958 -0.811 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.056 2.906 1.282 1.00 15.00 C ATOM 296 CZ PHE A 189 2.721 3.571 0.119 1.00 15.00 C ATOM 0 H PHE A 189 -0.943 0.217 2.297 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.406 -0.301 -0.560 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.400 -0.637 1.871 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.828 -1.081 0.231 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.795 1.208 -1.307 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.838 1.117 2.424 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.636 3.475 -1.721 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.694 3.382 2.012 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.097 4.567 -0.063 1.00 15.00 H new ATOM 306 N LEU A 190 -0.742 -2.739 -0.383 1.00 15.00 N ATOM 307 CA LEU A 190 -0.954 -4.175 -0.319 1.00 15.00 C ATOM 308 C LEU A 190 0.364 -4.938 -0.349 1.00 15.00 C ATOM 309 O LEU A 190 1.210 -4.667 -1.192 1.00 15.00 O ATOM 310 CB LEU A 190 -1.795 -4.663 -1.493 1.00 15.00 C ATOM 311 CG LEU A 190 -3.304 -4.687 -1.283 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.909 -5.720 -2.216 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.654 -5.003 0.165 1.00 15.00 C ATOM 0 H LEU A 190 -0.689 -2.364 -1.330 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.472 -4.364 0.621 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.580 -4.030 -2.354 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.470 -5.671 -1.750 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.713 -3.702 -1.507 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.990 -5.748 -2.076 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.683 -5.454 -3.249 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.489 -6.701 -1.994 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.737 -5.013 0.284 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.251 -5.980 0.432 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.225 -4.243 0.817 1.00 15.00 H new ATOM 325 N ASN A 191 0.536 -5.918 0.529 1.00 15.00 N ATOM 326 CA ASN A 191 1.626 -6.858 0.353 1.00 15.00 C ATOM 327 C ASN A 191 1.098 -8.003 -0.481 1.00 15.00 C ATOM 328 O ASN A 191 0.371 -8.851 0.027 1.00 15.00 O ATOM 329 CB ASN A 191 2.163 -7.408 1.682 1.00 15.00 C ATOM 330 CG ASN A 191 2.796 -6.364 2.588 1.00 15.00 C ATOM 331 OD1 ASN A 191 3.765 -6.651 3.288 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.249 -5.160 2.605 1.00 15.00 N ATOM 0 H ASN A 191 -0.050 -6.078 1.348 1.00 15.00 H new ATOM 0 HA ASN A 191 2.456 -6.341 -0.128 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.345 -7.888 2.219 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.901 -8.181 1.469 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.631 -4.435 3.212 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.445 -4.957 2.011 1.00 15.00 H new ATOM 339 N HIS A 192 1.426 -8.006 -1.768 1.00 15.00 N ATOM 340 CA HIS A 192 0.838 -8.966 -2.704 1.00 15.00 C ATOM 341 C HIS A 192 1.397 -10.363 -2.508 1.00 15.00 C ATOM 342 O HIS A 192 0.956 -11.309 -3.151 1.00 15.00 O ATOM 343 CB HIS A 192 1.033 -8.512 -4.152 1.00 15.00 C ATOM 344 CG HIS A 192 -0.156 -7.792 -4.712 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.716 -8.093 -5.934 1.00 15.00 N ATOM 346 CD2 HIS A 192 -0.898 -6.783 -4.202 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.750 -7.301 -6.150 1.00 15.00 C ATOM 348 NE2 HIS A 192 -1.883 -6.500 -5.114 1.00 15.00 N ATOM 0 H HIS A 192 2.093 -7.359 -2.189 1.00 15.00 H new ATOM 0 HA HIS A 192 -0.231 -9.004 -2.492 1.00 15.00 H new ATOM 0 HB2 HIS A 192 1.904 -7.859 -4.207 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.248 -9.382 -4.773 1.00 15.00 H new ATOM 0 HD2 HIS A 192 -0.744 -6.291 -3.253 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.380 -7.309 -7.027 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -2.602 -5.785 -5.007 1.00 15.00 H new ATOM 357 N ILE A 193 2.356 -10.495 -1.609 1.00 15.00 N ATOM 358 CA ILE A 193 2.905 -11.798 -1.288 1.00 15.00 C ATOM 359 C ILE A 193 2.118 -12.435 -0.148 1.00 15.00 C ATOM 360 O ILE A 193 1.765 -13.612 -0.198 1.00 15.00 O ATOM 361 CB ILE A 193 4.402 -11.729 -0.890 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.972 -10.312 -1.061 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.211 -12.722 -1.708 1.00 15.00 C ATOM 364 CD1 ILE A 193 4.863 -9.451 0.180 1.00 15.00 C ATOM 0 H ILE A 193 2.768 -9.719 -1.091 1.00 15.00 H new ATOM 0 HA ILE A 193 2.824 -12.404 -2.191 1.00 15.00 H new ATOM 0 HB ILE A 193 4.475 -11.990 0.166 1.00 15.00 H new ATOM 0 HG12 ILE A 193 6.021 -10.386 -1.349 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.450 -9.818 -1.881 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.260 -12.663 -1.418 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.841 -13.731 -1.526 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.113 -12.486 -2.768 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.287 -8.467 -0.021 1.00 15.00 H new ATOM 0 HD12 ILE A 193 3.814 -9.344 0.458 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.409 -9.921 0.998 1.00 15.00 H new ATOM 376 N ASP A 194 1.830 -11.636 0.869 1.00 15.00 N ATOM 377 CA ASP A 194 1.183 -12.124 2.079 1.00 15.00 C ATOM 378 C ASP A 194 -0.318 -11.822 2.082 1.00 15.00 C ATOM 379 O ASP A 194 -1.060 -12.365 2.899 1.00 15.00 O ATOM 380 CB ASP A 194 1.858 -11.511 3.306 1.00 15.00 C ATOM 381 CG ASP A 194 1.491 -12.218 4.588 1.00 15.00 C ATOM 382 OD1 ASP A 194 1.605 -13.457 4.639 1.00 15.00 O1- ATOM 383 OD2 ASP A 194 1.102 -11.536 5.552 1.00 15.00 O ATOM 0 H ASP A 194 2.036 -10.637 0.880 1.00 15.00 H new ATOM 0 HA ASP A 194 1.293 -13.208 2.110 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.940 -11.544 3.175 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.578 -10.460 3.383 1.00 15.00 H new ATOM 388 N GLN A 195 -0.744 -10.918 1.184 1.00 15.00 N ATOM 389 CA GLN A 195 -2.143 -10.454 1.110 1.00 15.00 C ATOM 390 C GLN A 195 -2.440 -9.561 2.313 1.00 15.00 C ATOM 391 O GLN A 195 -3.588 -9.389 2.723 1.00 15.00 O ATOM 392 CB GLN A 195 -3.112 -11.651 1.063 1.00 15.00 C ATOM 393 CG GLN A 195 -4.529 -11.288 0.646 1.00 15.00 C ATOM 394 CD GLN A 195 -4.608 -10.780 -0.781 1.00 15.00 C ATOM 395 OE1 GLN A 195 -5.464 -9.961 -1.117 1.00 15.00 O ATOM 396 NE2 GLN A 195 -3.719 -11.266 -1.635 1.00 15.00 N ATOM 0 H GLN A 195 -0.132 -10.488 0.490 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.284 -9.879 0.195 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.720 -12.395 0.369 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.143 -12.118 2.047 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.170 -12.163 0.752 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.918 -10.525 1.321 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -3.025 -11.943 -1.319 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -3.729 -10.963 -2.609 1.00 15.00 H new ATOM 405 N THR A 196 -1.392 -8.940 2.832 1.00 15.00 N ATOM 406 CA THR A 196 -1.498 -8.145 4.047 1.00 15.00 C ATOM 407 C THR A 196 -1.838 -6.692 3.747 1.00 15.00 C ATOM 408 O THR A 196 -1.318 -6.102 2.792 1.00 15.00 O ATOM 409 CB THR A 196 -0.192 -8.209 4.853 1.00 15.00 C ATOM 410 OG1 THR A 196 0.821 -8.849 4.078 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.388 -8.970 6.150 1.00 15.00 C ATOM 0 H THR A 196 -0.455 -8.971 2.430 1.00 15.00 H new ATOM 0 HA THR A 196 -2.310 -8.571 4.636 1.00 15.00 H new ATOM 0 HB THR A 196 0.111 -7.189 5.092 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.675 -8.386 4.209 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.553 -9.000 6.700 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.146 -8.471 6.754 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.712 -9.987 5.930 1.00 15.00 H new ATOM 419 N THR A 197 -2.721 -6.132 4.559 1.00 15.00 N ATOM 420 CA THR A 197 -3.141 -4.751 4.421 1.00 15.00 C ATOM 421 C THR A 197 -2.238 -3.825 5.240 1.00 15.00 C ATOM 422 O THR A 197 -2.055 -4.026 6.441 1.00 15.00 O ATOM 423 CB THR A 197 -4.612 -4.601 4.857 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.838 -5.313 6.084 1.00 15.00 O ATOM 425 CG2 THR A 197 -5.548 -5.134 3.784 1.00 15.00 C ATOM 0 H THR A 197 -3.166 -6.625 5.333 1.00 15.00 H new ATOM 0 HA THR A 197 -3.055 -4.464 3.373 1.00 15.00 H new ATOM 0 HB THR A 197 -4.816 -3.541 5.008 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.053 -5.223 6.664 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.581 -5.018 4.112 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.396 -4.577 2.860 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.339 -6.189 3.610 1.00 15.00 H new ATOM 433 N THR A 198 -1.660 -2.829 4.583 1.00 15.00 N ATOM 434 CA THR A 198 -0.702 -1.939 5.223 1.00 15.00 C ATOM 435 C THR A 198 -1.120 -0.466 5.093 1.00 15.00 C ATOM 436 O THR A 198 -1.528 -0.027 4.019 1.00 15.00 O ATOM 437 CB THR A 198 0.689 -2.132 4.580 1.00 15.00 C ATOM 438 OG1 THR A 198 1.123 -3.487 4.755 1.00 15.00 O ATOM 439 CG2 THR A 198 1.723 -1.187 5.171 1.00 15.00 C ATOM 0 H THR A 198 -1.839 -2.617 3.602 1.00 15.00 H new ATOM 0 HA THR A 198 -0.669 -2.190 6.283 1.00 15.00 H new ATOM 0 HB THR A 198 0.595 -1.904 3.518 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.081 -3.500 4.962 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.687 -1.356 4.691 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.411 -0.156 5.005 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.814 -1.371 6.242 1.00 15.00 H new ATOM 447 N TRP A 199 -1.040 0.288 6.193 1.00 15.00 N ATOM 448 CA TRP A 199 -1.220 1.739 6.147 1.00 15.00 C ATOM 449 C TRP A 199 0.082 2.439 6.521 1.00 15.00 C ATOM 450 O TRP A 199 0.222 3.649 6.355 1.00 15.00 O ATOM 451 CB TRP A 199 -2.326 2.203 7.100 1.00 15.00 C ATOM 452 CG TRP A 199 -3.708 1.781 6.702 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.356 0.650 7.091 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.619 2.496 5.851 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.611 0.608 6.536 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.798 1.731 5.770 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.553 3.707 5.151 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.899 2.136 5.016 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.648 4.105 4.405 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.807 3.323 4.346 1.00 15.00 C ATOM 0 H TRP A 199 -0.852 -0.083 7.124 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.509 1.999 5.129 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.115 1.816 8.097 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.297 3.291 7.167 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -3.943 -0.106 7.742 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.294 -0.137 6.671 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.664 4.319 5.193 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.793 1.532 4.964 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.608 5.036 3.859 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.646 3.665 3.759 1.00 15.00 H new ATOM 471 N GLN A 200 1.023 1.667 7.041 1.00 15.00 N ATOM 472 CA GLN A 200 2.293 2.205 7.507 1.00 15.00 C ATOM 473 C GLN A 200 3.320 2.212 6.384 1.00 15.00 C ATOM 474 O GLN A 200 3.452 1.237 5.651 1.00 15.00 O ATOM 475 CB GLN A 200 2.816 1.366 8.674 1.00 15.00 C ATOM 476 CG GLN A 200 4.139 1.861 9.238 1.00 15.00 C ATOM 477 CD GLN A 200 4.699 0.952 10.314 1.00 15.00 C ATOM 478 OE1 GLN A 200 3.957 0.292 11.043 1.00 15.00 O ATOM 479 NE2 GLN A 200 6.017 0.909 10.416 1.00 15.00 N ATOM 0 H GLN A 200 0.930 0.657 7.152 1.00 15.00 H new ATOM 0 HA GLN A 200 2.131 3.231 7.838 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.071 1.362 9.470 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.935 0.334 8.343 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.864 1.947 8.428 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.001 2.861 9.650 1.00 15.00 H new ATOM 0 HE21 GLN A 200 6.595 1.472 9.792 1.00 15.00 H new ATOM 0 HE22 GLN A 200 6.455 0.313 11.118 1.00 15.00 H new ATOM 488 N ASP A 201 4.052 3.308 6.266 1.00 15.00 N ATOM 489 CA ASP A 201 5.113 3.421 5.271 1.00 15.00 C ATOM 490 C ASP A 201 6.282 2.497 5.635 1.00 15.00 C ATOM 491 O ASP A 201 6.980 2.729 6.624 1.00 15.00 O ATOM 492 CB ASP A 201 5.584 4.875 5.183 1.00 15.00 C ATOM 493 CG ASP A 201 6.553 5.108 4.047 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.705 4.650 4.138 1.00 15.00 O ATOM 495 OD2 ASP A 201 6.168 5.768 3.058 1.00 15.00 O1- ATOM 0 H ASP A 201 3.932 4.137 6.848 1.00 15.00 H new ATOM 0 HA ASP A 201 4.726 3.116 4.298 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.719 5.526 5.056 1.00 15.00 H new ATOM 0 HB3 ASP A 201 6.059 5.156 6.123 1.00 15.00 H new ATOM 500 N PRO A 202 6.494 1.419 4.853 1.00 15.00 N ATOM 501 CA PRO A 202 7.483 0.385 5.184 1.00 15.00 C ATOM 502 C PRO A 202 8.942 0.826 5.054 1.00 15.00 C ATOM 503 O PRO A 202 9.839 0.152 5.560 1.00 15.00 O ATOM 504 CB PRO A 202 7.186 -0.742 4.191 1.00 15.00 C ATOM 505 CG PRO A 202 6.480 -0.093 3.049 1.00 15.00 C ATOM 506 CD PRO A 202 5.750 1.098 3.618 1.00 15.00 C ATOM 0 HA PRO A 202 7.389 0.105 6.233 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.105 -1.225 3.860 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.566 -1.514 4.648 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.188 0.217 2.281 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.783 -0.787 2.579 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.752 1.937 2.922 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.707 0.862 3.830 1.00 15.00 H new ATOM 514 N ARG A 203 9.196 1.933 4.372 1.00 15.00 N ATOM 515 CA ARG A 203 10.572 2.390 4.203 1.00 15.00 C ATOM 516 C ARG A 203 10.904 3.473 5.224 1.00 15.00 C ATOM 517 O ARG A 203 12.070 3.808 5.432 1.00 15.00 O ATOM 518 CB ARG A 203 10.845 2.888 2.772 1.00 15.00 C ATOM 519 CG ARG A 203 10.049 4.115 2.371 1.00 15.00 C ATOM 520 CD ARG A 203 8.987 3.786 1.335 1.00 15.00 C ATOM 521 NE ARG A 203 7.990 4.850 1.240 1.00 15.00 N ATOM 522 CZ ARG A 203 7.627 5.458 0.113 1.00 15.00 C ATOM 523 NH1 ARG A 203 8.188 5.132 -1.045 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 6.705 6.410 0.155 1.00 15.00 N ATOM 0 H ARG A 203 8.487 2.522 3.935 1.00 15.00 H new ATOM 0 HA ARG A 203 11.223 1.533 4.374 1.00 15.00 H new ATOM 0 HB2 ARG A 203 11.907 3.112 2.675 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.624 2.082 2.072 1.00 15.00 H new ATOM 0 HG2 ARG A 203 9.575 4.545 3.253 1.00 15.00 H new ATOM 0 HG3 ARG A 203 10.724 4.872 1.971 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.458 3.638 0.363 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.497 2.848 1.598 1.00 15.00 H new ATOM 0 HE ARG A 203 7.538 5.150 2.104 1.00 15.00 H new ATOM 0 HH11 ARG A 203 8.906 4.408 -1.078 1.00 15.00 H new ATOM 0 HH12 ARG A 203 7.901 5.605 -1.902 1.00 15.00 H new ATOM 0 HH21 ARG A 203 6.281 6.670 1.045 1.00 15.00 H new ATOM 0 HH22 ARG A 203 6.420 6.882 -0.703 1.00 15.00 H new ATOM 538 N LYS A 204 9.869 4.021 5.851 1.00 15.00 N ATOM 539 CA LYS A 204 10.042 5.067 6.848 1.00 15.00 C ATOM 540 C LYS A 204 10.576 4.493 8.159 1.00 15.00 C ATOM 541 O LYS A 204 11.200 5.202 8.947 1.00 15.00 O ATOM 542 CB LYS A 204 8.712 5.788 7.094 1.00 15.00 C ATOM 543 CG LYS A 204 8.796 6.992 8.025 1.00 15.00 C ATOM 544 CD LYS A 204 9.586 8.151 7.416 1.00 15.00 C ATOM 545 CE LYS A 204 11.082 8.046 7.686 1.00 15.00 C ATOM 546 NZ LYS A 204 11.383 8.060 9.144 1.00 15.00 N1+ ATOM 0 H LYS A 204 8.898 3.756 5.684 1.00 15.00 H new ATOM 0 HA LYS A 204 10.771 5.781 6.466 1.00 15.00 H new ATOM 0 HB2 LYS A 204 8.311 6.116 6.135 1.00 15.00 H new ATOM 0 HB3 LYS A 204 8.000 5.075 7.510 1.00 15.00 H new ATOM 0 HG2 LYS A 204 7.789 7.331 8.267 1.00 15.00 H new ATOM 0 HG3 LYS A 204 9.264 6.690 8.962 1.00 15.00 H new ATOM 0 HD2 LYS A 204 9.416 8.176 6.340 1.00 15.00 H new ATOM 0 HD3 LYS A 204 9.213 9.092 7.820 1.00 15.00 H new ATOM 0 HE2 LYS A 204 11.467 7.127 7.244 1.00 15.00 H new ATOM 0 HE3 LYS A 204 11.598 8.874 7.200 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 12.304 8.516 9.304 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 10.642 8.589 9.646 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 11.414 7.084 9.502 1.00 15.00 H new ATOM 560 N ALA A 205 10.316 3.219 8.396 1.00 15.00 N ATOM 561 CA ALA A 205 10.761 2.575 9.621 1.00 15.00 C ATOM 562 C ALA A 205 11.926 1.632 9.342 1.00 15.00 C ATOM 563 O ALA A 205 13.069 2.125 9.203 1.00 15.00 O ATOM 564 CB ALA A 205 9.606 1.832 10.274 1.00 15.00 C ATOM 565 OXT ALA A 205 11.701 0.409 9.263 1.00 15.00 O ATOM 0 H ALA A 205 9.801 2.611 7.759 1.00 15.00 H new ATOM 0 HA ALA A 205 11.110 3.343 10.311 1.00 15.00 H new ATOM 0 HB1 ALA A 205 9.952 1.354 11.190 1.00 15.00 H new ATOM 0 HB2 ALA A 205 8.808 2.536 10.511 1.00 15.00 H new ATOM 0 HB3 ALA A 205 9.228 1.073 9.589 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -5.627 -1.245 -15.029 1.00 15.00 N ATOM 573 CA SER B 201 -5.956 -0.386 -13.872 1.00 15.00 C ATOM 574 C SER B 201 -6.592 -1.215 -12.765 1.00 15.00 C ATOM 575 O SER B 201 -7.754 -1.611 -12.857 1.00 15.00 O ATOM 576 CB SER B 201 -6.892 0.737 -14.312 1.00 15.00 C ATOM 577 OG SER B 201 -6.358 1.416 -15.437 1.00 15.00 O ATOM 0 HA SER B 201 -5.039 0.056 -13.482 1.00 15.00 H new ATOM 0 HB2 SER B 201 -7.871 0.327 -14.558 1.00 15.00 H new ATOM 0 HB3 SER B 201 -7.038 1.439 -13.491 1.00 15.00 H new ATOM 0 HG SER B 201 -5.917 0.771 -16.029 1.00 15.00 H new HETATM 585 N TPO B 202 -5.807 -1.509 -11.744 1.00 15.00 N HETATM 586 CA TPO B 202 -6.247 -2.355 -10.656 1.00 15.00 C HETATM 587 CB TPO B 202 -5.161 -3.399 -10.300 1.00 15.00 C HETATM 588 CG2 TPO B 202 -5.672 -4.383 -9.255 1.00 15.00 C HETATM 589 OG1 TPO B 202 -4.763 -4.120 -11.484 1.00 15.00 O HETATM 590 P TPO B 202 -3.730 -3.543 -12.603 1.00 15.00 P HETATM 591 O1P TPO B 202 -3.158 -2.287 -12.110 1.00 15.00 O HETATM 592 O2P TPO B 202 -2.670 -4.531 -12.832 1.00 15.00 O HETATM 593 O3P TPO B 202 -4.472 -3.308 -13.847 1.00 15.00 O HETATM 594 C TPO B 202 -6.577 -1.513 -9.428 1.00 15.00 C HETATM 595 O TPO B 202 -5.771 -0.679 -9.001 1.00 15.00 O HETATM 0 HG23 TPO B 202 -5.947 -3.842 -8.350 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -6.545 -4.906 -9.644 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -4.890 -5.106 -9.023 1.00 15.00 H new HETATM 0 HB TPO B 202 -4.303 -2.868 -9.888 1.00 15.00 H new HETATM 0 HA TPO B 202 -7.145 -2.881 -10.978 1.00 15.00 H new HETATM 0 H TPO B 202 -4.888 -1.652 -12.162 1.00 15.00 H new ATOM 602 N TYR B 203 -7.776 -1.705 -8.892 1.00 15.00 N ATOM 603 CA TYR B 203 -8.206 -0.998 -7.694 1.00 15.00 C ATOM 604 C TYR B 203 -8.974 -1.938 -6.768 1.00 15.00 C ATOM 605 O TYR B 203 -10.064 -2.406 -7.109 1.00 15.00 O ATOM 606 CB TYR B 203 -9.078 0.211 -8.060 1.00 15.00 C ATOM 607 CG TYR B 203 -9.484 1.055 -6.866 1.00 15.00 C ATOM 608 CD1 TYR B 203 -8.622 2.013 -6.347 1.00 15.00 C ATOM 609 CD2 TYR B 203 -10.724 0.891 -6.259 1.00 15.00 C ATOM 610 CE1 TYR B 203 -8.984 2.782 -5.258 1.00 15.00 C ATOM 611 CE2 TYR B 203 -11.093 1.657 -5.169 1.00 15.00 C ATOM 612 CZ TYR B 203 -10.220 2.601 -4.672 1.00 15.00 C ATOM 613 OH TYR B 203 -10.584 3.372 -3.590 1.00 15.00 O ATOM 0 H TYR B 203 -8.471 -2.348 -9.271 1.00 15.00 H new ATOM 0 HA TYR B 203 -7.318 -0.639 -7.174 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -8.536 0.837 -8.769 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -9.976 -0.141 -8.567 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -7.654 2.159 -6.802 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -11.411 0.153 -6.646 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -8.302 3.522 -4.867 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -12.060 1.517 -4.709 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.753 2.793 -2.818 1.00 15.00 H new ATOM 623 N PRO B 204 -8.395 -2.251 -5.600 1.00 15.00 N ATOM 624 CA PRO B 204 -9.043 -3.061 -4.575 1.00 15.00 C ATOM 625 C PRO B 204 -9.985 -2.219 -3.711 1.00 15.00 C ATOM 626 O PRO B 204 -10.879 -1.550 -4.227 1.00 15.00 O ATOM 627 CB PRO B 204 -7.864 -3.601 -3.741 1.00 15.00 C ATOM 628 CG PRO B 204 -6.620 -3.033 -4.354 1.00 15.00 C ATOM 629 CD PRO B 204 -7.048 -1.862 -5.187 1.00 15.00 C ATOM 0 HA PRO B 204 -9.664 -3.851 -4.996 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.956 -3.300 -2.697 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -7.843 -4.691 -3.757 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.915 -2.723 -3.583 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -6.114 -3.780 -4.966 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -7.050 -0.934 -4.615 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -6.389 -1.708 -6.041 1.00 15.00 H new ATOM 637 N HIS B 205 -9.799 -2.272 -2.398 1.00 15.00 N ATOM 638 CA HIS B 205 -10.574 -1.453 -1.478 1.00 15.00 C ATOM 639 C HIS B 205 -9.735 -1.143 -0.248 1.00 15.00 C ATOM 640 O HIS B 205 -9.009 -2.009 0.240 1.00 15.00 O ATOM 641 CB HIS B 205 -11.861 -2.173 -1.071 1.00 15.00 C ATOM 642 CG HIS B 205 -12.738 -1.353 -0.175 1.00 15.00 C ATOM 643 ND1 HIS B 205 -12.958 -1.659 1.147 1.00 15.00 N ATOM 644 CD2 HIS B 205 -13.435 -0.219 -0.417 1.00 15.00 C ATOM 645 CE1 HIS B 205 -13.751 -0.750 1.679 1.00 15.00 C ATOM 646 NE2 HIS B 205 -14.055 0.139 0.754 1.00 15.00 N ATOM 0 H HIS B 205 -9.114 -2.877 -1.946 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.847 -0.522 -1.975 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -12.419 -2.441 -1.968 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.605 -3.104 -0.565 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.493 0.308 -1.358 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.095 -0.736 2.703 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.651 0.956 0.886 1.00 15.00 H new HETATM 655 N SEP B 206 -9.827 0.086 0.239 1.00 15.00 N HETATM 656 CA SEP B 206 -9.087 0.494 1.424 1.00 15.00 C HETATM 657 CB SEP B 206 -9.317 1.981 1.707 1.00 15.00 C HETATM 658 OG SEP B 206 -9.611 2.691 0.513 1.00 15.00 O HETATM 659 C SEP B 206 -9.508 -0.355 2.626 1.00 15.00 C HETATM 660 O SEP B 206 -10.698 -0.507 2.899 1.00 15.00 O HETATM 661 P SEP B 206 -11.113 2.953 -0.049 1.00 15.00 P HETATM 662 O1P SEP B 206 -11.309 2.139 -1.256 1.00 15.00 O HETATM 663 O2P SEP B 206 -11.257 4.379 -0.367 1.00 15.00 O HETATM 664 O3P SEP B 206 -12.085 2.564 0.977 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.139 2.097 2.414 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.430 2.406 2.177 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.023 0.339 1.246 1.00 15.00 H new HETATM 0 H SEP B 206 -10.394 0.766 -0.268 1.00 15.00 H new ATOM 669 N PRO B 207 -8.519 -0.923 3.345 1.00 15.00 N ATOM 670 CA PRO B 207 -8.751 -1.838 4.471 1.00 15.00 C ATOM 671 C PRO B 207 -9.826 -1.350 5.445 1.00 15.00 C ATOM 672 O PRO B 207 -10.840 -2.020 5.645 1.00 15.00 O ATOM 673 CB PRO B 207 -7.389 -1.886 5.162 1.00 15.00 C ATOM 674 CG PRO B 207 -6.402 -1.619 4.080 1.00 15.00 C ATOM 675 CD PRO B 207 -7.082 -0.714 3.093 1.00 15.00 C ATOM 0 HA PRO B 207 -9.120 -2.805 4.129 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.320 -1.139 5.953 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.215 -2.857 5.625 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.504 -1.149 4.482 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.089 -2.548 3.603 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.798 0.327 3.245 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.816 -0.970 2.068 1.00 15.00 H new ATOM 683 N THR B 208 -9.604 -0.193 6.053 1.00 15.00 N ATOM 684 CA THR B 208 -10.566 0.367 6.985 1.00 15.00 C ATOM 685 C THR B 208 -10.511 1.892 6.982 1.00 15.00 C ATOM 686 O THR B 208 -9.447 2.491 7.175 1.00 15.00 O ATOM 687 CB THR B 208 -10.360 -0.179 8.421 1.00 15.00 C ATOM 688 OG1 THR B 208 -11.292 0.434 9.324 1.00 15.00 O ATOM 689 CG2 THR B 208 -8.936 0.054 8.915 1.00 15.00 C ATOM 0 H THR B 208 -8.767 0.374 5.916 1.00 15.00 H new ATOM 0 HA THR B 208 -11.555 0.056 6.649 1.00 15.00 H new ATOM 0 HB THR B 208 -10.535 -1.254 8.390 1.00 15.00 H new ATOM 0 HG1 THR B 208 -11.153 0.080 10.227 1.00 15.00 H new ATOM 0 HG21 THR B 208 -8.832 -0.343 9.925 1.00 15.00 H new ATOM 0 HG22 THR B 208 -8.234 -0.452 8.252 1.00 15.00 H new ATOM 0 HG23 THR B 208 -8.723 1.123 8.921 1.00 15.00 H new ATOM 697 N SER B 209 -11.654 2.515 6.738 1.00 15.00 N ATOM 698 CA SER B 209 -11.769 3.966 6.741 1.00 15.00 C ATOM 699 C SER B 209 -13.220 4.370 6.990 1.00 15.00 C ATOM 700 O SER B 209 -14.024 4.328 6.036 1.00 15.00 O ATOM 701 CB SER B 209 -11.274 4.553 5.414 1.00 15.00 C ATOM 702 OG SER B 209 -9.896 4.274 5.208 1.00 15.00 O ATOM 703 OXT SER B 209 -13.560 4.718 8.139 1.00 15.00 O ATOM 0 H SER B 209 -12.527 2.030 6.532 1.00 15.00 H new ATOM 0 HA SER B 209 -11.145 4.363 7.542 1.00 15.00 H new ATOM 0 HB2 SER B 209 -11.858 4.140 4.591 1.00 15.00 H new ATOM 0 HB3 SER B 209 -11.434 5.631 5.409 1.00 15.00 H new ATOM 0 HG SER B 209 -9.521 3.864 6.015 1.00 15.00 H new TER 709 SER B 209