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 63:sc= 0.213 USER MOD Set 1.2: B 203 TYR OH : rot -97:sc= 1.19 USER MOD Set 2.1: A 192 HIS : no HD1:sc= -0.464 X(o=-2.2,f=-2.2) USER MOD Set 2.2: A 195 GLN : amide:sc= -1.69! C(o=-2.2!,f=-6.6!) USER MOD Set 3.1: A 191 ASN : amide:sc= -2.31! K(o=-2.3!,f=-0.32) USER MOD Set 3.2: A 198 THR OG1 : rot 180:sc= 0 USER MOD Single : A 179 MET CE :methyl -158:sc= -0.134 (180deg=-0.792) USER MOD Single : A 181 LYS NZ :NH3+ 133:sc= -1.43 (180deg=-3.9!) USER MOD Single : A 182 THR OG1 : rot -51:sc= -1.32! USER MOD Single : A 183 SER OG : rot 180:sc= 0.0525 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 196 THR OG1 : rot 180:sc= -1.75! USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0689 USER MOD Single : A 200 GLN : amide:sc= -1.39 K(o=-1.4,f=-6.4!) USER MOD Single : A 204 LYS NZ :NH3+ 135:sc= -2.12! (180deg=-4.77!) USER MOD Single : B 201 SER OG : rot 20:sc= 0.282 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 205 HIS : no HD1:sc= -0.443 X(o=-0.44,f=-0.13) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.680 3.282 -3.082 1.00 15.00 N ATOM 2 CA ASP A 170 15.414 2.533 -3.268 1.00 15.00 C ATOM 3 C ASP A 170 14.674 2.346 -1.947 1.00 15.00 C ATOM 4 O ASP A 170 13.529 1.912 -1.932 1.00 15.00 O ATOM 5 CB ASP A 170 15.690 1.164 -3.891 1.00 15.00 C ATOM 6 CG ASP A 170 16.374 1.268 -5.237 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.599 1.519 -5.266 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 15.695 1.103 -6.273 1.00 15.00 O ATOM 0 HA ASP A 170 14.785 3.120 -3.937 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.313 0.579 -3.214 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.750 0.624 -4.005 1.00 15.00 H new ATOM 15 N VAL A 171 15.328 2.675 -0.833 1.00 15.00 N ATOM 16 CA VAL A 171 14.751 2.439 0.490 1.00 15.00 C ATOM 17 C VAL A 171 13.543 3.353 0.834 1.00 15.00 C ATOM 18 O VAL A 171 12.674 2.925 1.594 1.00 15.00 O ATOM 19 CB VAL A 171 15.827 2.523 1.608 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.343 3.940 1.796 1.00 15.00 C ATOM 21 CG2 VAL A 171 15.292 1.964 2.919 1.00 15.00 C ATOM 0 H VAL A 171 16.253 3.104 -0.820 1.00 15.00 H new ATOM 0 HA VAL A 171 14.360 1.423 0.444 1.00 15.00 H new ATOM 0 HB VAL A 171 16.671 1.911 1.290 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.093 3.952 2.587 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.791 4.291 0.866 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.516 4.595 2.070 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.063 2.034 3.686 1.00 15.00 H new ATOM 0 HG22 VAL A 171 14.419 2.537 3.230 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.010 0.920 2.781 1.00 15.00 H new ATOM 31 N PRO A 172 13.421 4.608 0.305 1.00 15.00 N ATOM 32 CA PRO A 172 12.271 5.469 0.640 1.00 15.00 C ATOM 33 C PRO A 172 10.946 4.943 0.086 1.00 15.00 C ATOM 34 O PRO A 172 9.876 5.460 0.421 1.00 15.00 O ATOM 35 CB PRO A 172 12.617 6.813 -0.007 1.00 15.00 C ATOM 36 CG PRO A 172 13.538 6.460 -1.117 1.00 15.00 C ATOM 37 CD PRO A 172 14.352 5.307 -0.607 1.00 15.00 C ATOM 0 HA PRO A 172 12.123 5.522 1.719 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.724 7.318 -0.376 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.093 7.487 0.706 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.984 6.184 -2.014 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.175 7.304 -1.383 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.683 4.658 -1.418 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.247 5.646 -0.085 1.00 15.00 H new ATOM 45 N LEU A 173 11.022 3.932 -0.771 1.00 15.00 N ATOM 46 CA LEU A 173 9.833 3.325 -1.351 1.00 15.00 C ATOM 47 C LEU A 173 10.067 1.827 -1.536 1.00 15.00 C ATOM 48 O LEU A 173 10.780 1.416 -2.449 1.00 15.00 O ATOM 49 CB LEU A 173 9.489 3.997 -2.693 1.00 15.00 C ATOM 50 CG LEU A 173 8.028 3.871 -3.161 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.697 2.447 -3.582 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.079 4.333 -2.065 1.00 15.00 C ATOM 0 H LEU A 173 11.900 3.514 -1.080 1.00 15.00 H new ATOM 0 HA LEU A 173 8.988 3.469 -0.678 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.735 5.056 -2.619 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.133 3.573 -3.463 1.00 15.00 H new ATOM 0 HG LEU A 173 7.902 4.513 -4.033 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.658 2.396 -3.906 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.349 2.150 -4.404 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.847 1.774 -2.738 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.050 4.238 -2.411 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.222 3.717 -1.177 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.285 5.375 -1.821 1.00 15.00 H new ATOM 64 N PRO A 174 9.509 0.999 -0.637 1.00 15.00 N ATOM 65 CA PRO A 174 9.662 -0.461 -0.702 1.00 15.00 C ATOM 66 C PRO A 174 9.106 -1.040 -2.007 1.00 15.00 C ATOM 67 O PRO A 174 7.977 -0.741 -2.400 1.00 15.00 O ATOM 68 CB PRO A 174 8.873 -0.961 0.518 1.00 15.00 C ATOM 69 CG PRO A 174 8.760 0.220 1.418 1.00 15.00 C ATOM 70 CD PRO A 174 8.695 1.415 0.515 1.00 15.00 C ATOM 0 HA PRO A 174 10.707 -0.770 -0.688 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.890 -1.330 0.227 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.390 -1.784 1.011 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.869 0.152 2.042 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.616 0.283 2.090 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.670 1.646 0.224 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.099 2.307 0.995 1.00 15.00 H new ATOM 78 N ALA A 175 9.894 -1.895 -2.654 1.00 15.00 N ATOM 79 CA ALA A 175 9.602 -2.332 -4.019 1.00 15.00 C ATOM 80 C ALA A 175 8.731 -3.586 -4.061 1.00 15.00 C ATOM 81 O ALA A 175 8.255 -3.985 -5.125 1.00 15.00 O ATOM 82 CB ALA A 175 10.900 -2.575 -4.773 1.00 15.00 C ATOM 0 H ALA A 175 10.741 -2.300 -2.255 1.00 15.00 H new ATOM 0 HA ALA A 175 9.036 -1.533 -4.499 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.675 -2.900 -5.789 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.479 -1.652 -4.807 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.477 -3.347 -4.264 1.00 15.00 H new ATOM 88 N GLY A 176 8.526 -4.212 -2.912 1.00 15.00 N ATOM 89 CA GLY A 176 7.651 -5.371 -2.850 1.00 15.00 C ATOM 90 C GLY A 176 6.227 -4.976 -2.518 1.00 15.00 C ATOM 91 O GLY A 176 5.374 -5.828 -2.249 1.00 15.00 O ATOM 0 H GLY A 176 8.947 -3.942 -2.023 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.671 -5.894 -3.806 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.021 -6.067 -2.098 1.00 15.00 H new ATOM 95 N TRP A 177 5.969 -3.676 -2.555 1.00 15.00 N ATOM 96 CA TRP A 177 4.703 -3.130 -2.100 1.00 15.00 C ATOM 97 C TRP A 177 3.965 -2.435 -3.243 1.00 15.00 C ATOM 98 O TRP A 177 4.569 -1.777 -4.090 1.00 15.00 O ATOM 99 CB TRP A 177 4.941 -2.154 -0.938 1.00 15.00 C ATOM 100 CG TRP A 177 5.625 -2.782 0.249 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.860 -3.367 0.267 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.125 -2.878 1.591 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.156 -3.817 1.525 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.112 -3.530 2.356 1.00 15.00 C ATOM 105 CE3 TRP A 177 3.945 -2.476 2.223 1.00 15.00 C ATOM 106 CZ2 TRP A 177 5.953 -3.789 3.713 1.00 15.00 C ATOM 107 CZ3 TRP A 177 3.789 -2.735 3.571 1.00 15.00 C ATOM 108 CH2 TRP A 177 4.789 -3.386 4.302 1.00 15.00 C ATOM 0 H TRP A 177 6.627 -2.977 -2.899 1.00 15.00 H new ATOM 0 HA TRP A 177 4.078 -3.951 -1.749 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.544 -1.319 -1.294 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.984 -1.742 -0.619 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.510 -3.461 -0.590 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.017 -4.290 1.798 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.169 -1.972 1.667 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.723 -4.291 4.281 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 2.880 -2.430 4.069 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.637 -3.574 5.355 1.00 15.00 H new ATOM 119 N GLU A 178 2.651 -2.592 -3.250 1.00 15.00 N ATOM 120 CA GLU A 178 1.794 -1.989 -4.258 1.00 15.00 C ATOM 121 C GLU A 178 1.221 -0.677 -3.726 1.00 15.00 C ATOM 122 O GLU A 178 0.642 -0.647 -2.638 1.00 15.00 O ATOM 123 CB GLU A 178 0.660 -2.958 -4.621 1.00 15.00 C ATOM 124 CG GLU A 178 -0.277 -2.436 -5.699 1.00 15.00 C ATOM 125 CD GLU A 178 0.421 -2.245 -7.030 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.187 -1.275 -7.175 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 0.221 -3.074 -7.942 1.00 15.00 O ATOM 0 H GLU A 178 2.147 -3.143 -2.555 1.00 15.00 H new ATOM 0 HA GLU A 178 2.378 -1.781 -5.155 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.094 -3.900 -4.956 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.080 -3.175 -3.724 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.106 -3.132 -5.824 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.704 -1.486 -5.376 1.00 15.00 H new ATOM 134 N MET A 179 1.371 0.397 -4.495 1.00 15.00 N ATOM 135 CA MET A 179 0.900 1.705 -4.060 1.00 15.00 C ATOM 136 C MET A 179 -0.532 1.932 -4.502 1.00 15.00 C ATOM 137 O MET A 179 -0.798 2.174 -5.681 1.00 15.00 O ATOM 138 CB MET A 179 1.754 2.842 -4.627 1.00 15.00 C ATOM 139 CG MET A 179 3.232 2.755 -4.308 1.00 15.00 C ATOM 140 SD MET A 179 3.607 3.124 -2.585 1.00 15.00 S ATOM 141 CE MET A 179 3.338 4.896 -2.564 1.00 15.00 C ATOM 0 H MET A 179 1.811 0.387 -5.415 1.00 15.00 H new ATOM 0 HA MET A 179 0.972 1.711 -2.972 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.632 2.862 -5.710 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.371 3.789 -4.246 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.590 1.753 -4.545 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.777 3.448 -4.949 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.881 5.337 -1.728 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.696 5.329 -3.498 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.273 5.101 -2.454 1.00 15.00 H new ATOM 151 N ALA A 180 -1.455 1.837 -3.568 1.00 15.00 N ATOM 152 CA ALA A 180 -2.830 2.185 -3.845 1.00 15.00 C ATOM 153 C ALA A 180 -3.144 3.542 -3.241 1.00 15.00 C ATOM 154 O ALA A 180 -3.524 3.653 -2.073 1.00 15.00 O ATOM 155 CB ALA A 180 -3.770 1.118 -3.331 1.00 15.00 C ATOM 0 H ALA A 180 -1.278 1.523 -2.614 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.973 2.246 -4.924 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.799 1.403 -3.551 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.544 0.169 -3.817 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.646 1.012 -2.253 1.00 15.00 H new ATOM 161 N LYS A 181 -2.933 4.574 -4.039 1.00 15.00 N ATOM 162 CA LYS A 181 -3.101 5.947 -3.591 1.00 15.00 C ATOM 163 C LYS A 181 -4.413 6.513 -4.127 1.00 15.00 C ATOM 164 O LYS A 181 -4.579 6.654 -5.337 1.00 15.00 O ATOM 165 CB LYS A 181 -1.923 6.800 -4.083 1.00 15.00 C ATOM 166 CG LYS A 181 -0.549 6.277 -3.666 1.00 15.00 C ATOM 167 CD LYS A 181 0.583 7.142 -4.207 1.00 15.00 C ATOM 168 CE LYS A 181 0.780 6.963 -5.710 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.252 7.672 -6.519 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.641 4.486 -5.012 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.127 5.967 -2.501 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.962 6.858 -5.171 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.042 7.815 -3.705 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.490 6.242 -2.578 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.427 5.255 -4.025 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.371 8.190 -3.993 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.509 6.891 -3.689 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.768 7.330 -5.988 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.756 5.900 -5.950 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.211 8.203 -7.284 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -0.910 6.978 -6.928 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.778 8.331 -5.910 1.00 15.00 H new ATOM 183 N THR A 182 -5.352 6.813 -3.236 1.00 15.00 N ATOM 184 CA THR A 182 -6.643 7.342 -3.654 1.00 15.00 C ATOM 185 C THR A 182 -6.797 8.808 -3.253 1.00 15.00 C ATOM 186 O THR A 182 -6.393 9.211 -2.151 1.00 15.00 O ATOM 187 CB THR A 182 -7.809 6.530 -3.057 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.763 6.593 -1.630 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.746 5.078 -3.503 1.00 15.00 C ATOM 0 H THR A 182 -5.244 6.700 -2.228 1.00 15.00 H new ATOM 0 HA THR A 182 -6.677 7.261 -4.740 1.00 15.00 H new ATOM 0 HB THR A 182 -8.743 6.962 -3.415 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.865 6.350 -1.321 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.580 4.527 -3.068 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.806 5.028 -4.590 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.807 4.636 -3.171 1.00 15.00 H new ATOM 197 N SER A 183 -7.415 9.588 -4.141 1.00 15.00 N ATOM 198 CA SER A 183 -7.591 11.022 -3.952 1.00 15.00 C ATOM 199 C SER A 183 -8.482 11.342 -2.751 1.00 15.00 C ATOM 200 O SER A 183 -8.526 12.480 -2.290 1.00 15.00 O ATOM 201 CB SER A 183 -8.178 11.626 -5.224 1.00 15.00 C ATOM 202 OG SER A 183 -9.136 10.747 -5.794 1.00 15.00 O ATOM 0 H SER A 183 -7.808 9.238 -5.015 1.00 15.00 H new ATOM 0 HA SER A 183 -6.614 11.459 -3.746 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.645 12.585 -4.997 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.382 11.821 -5.942 1.00 15.00 H new ATOM 0 HG SER A 183 -9.505 11.149 -6.608 1.00 15.00 H new ATOM 208 N SER A 184 -9.198 10.340 -2.259 1.00 15.00 N ATOM 209 CA SER A 184 -10.025 10.499 -1.074 1.00 15.00 C ATOM 210 C SER A 184 -9.153 10.651 0.170 1.00 15.00 C ATOM 211 O SER A 184 -9.628 11.040 1.234 1.00 15.00 O ATOM 212 CB SER A 184 -10.961 9.304 -0.924 1.00 15.00 C ATOM 213 OG SER A 184 -11.723 9.115 -2.103 1.00 15.00 O ATOM 0 H SER A 184 -9.222 9.405 -2.666 1.00 15.00 H new ATOM 0 HA SER A 184 -10.624 11.402 -1.186 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.381 8.406 -0.712 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.627 9.461 -0.076 1.00 15.00 H new ATOM 0 HG SER A 184 -12.316 8.343 -1.989 1.00 15.00 H new ATOM 219 N GLY A 185 -7.879 10.313 0.030 1.00 15.00 N ATOM 220 CA GLY A 185 -6.961 10.422 1.140 1.00 15.00 C ATOM 221 C GLY A 185 -6.655 9.078 1.760 1.00 15.00 C ATOM 222 O GLY A 185 -6.303 8.995 2.938 1.00 15.00 O ATOM 0 H GLY A 185 -7.466 9.965 -0.835 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.034 10.883 0.799 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.385 11.082 1.897 1.00 15.00 H new ATOM 226 N GLN A 186 -6.784 8.020 0.972 1.00 15.00 N ATOM 227 CA GLN A 186 -6.498 6.685 1.469 1.00 15.00 C ATOM 228 C GLN A 186 -5.254 6.139 0.795 1.00 15.00 C ATOM 229 O GLN A 186 -5.245 5.888 -0.411 1.00 15.00 O ATOM 230 CB GLN A 186 -7.668 5.723 1.243 1.00 15.00 C ATOM 231 CG GLN A 186 -8.996 6.210 1.796 1.00 15.00 C ATOM 232 CD GLN A 186 -10.033 5.103 1.858 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.170 4.427 2.879 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.752 4.889 0.768 1.00 15.00 N ATOM 0 H GLN A 186 -7.081 8.060 -0.003 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.336 6.765 2.544 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.776 5.547 0.173 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.427 4.764 1.701 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.844 6.619 2.795 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.371 7.022 1.173 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -10.610 5.470 -0.059 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.448 4.143 0.754 1.00 15.00 H new ATOM 243 N ARG A 187 -4.200 5.984 1.570 1.00 15.00 N ATOM 244 CA ARG A 187 -2.963 5.430 1.061 1.00 15.00 C ATOM 245 C ARG A 187 -2.688 4.085 1.720 1.00 15.00 C ATOM 246 O ARG A 187 -2.170 4.019 2.832 1.00 15.00 O ATOM 247 CB ARG A 187 -1.795 6.403 1.283 1.00 15.00 C ATOM 248 CG ARG A 187 -1.657 6.885 2.723 1.00 15.00 C ATOM 249 CD ARG A 187 -0.541 7.904 2.873 1.00 15.00 C ATOM 250 NE ARG A 187 0.769 7.360 2.520 1.00 15.00 N ATOM 251 CZ ARG A 187 1.677 8.024 1.802 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.403 9.234 1.333 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.863 7.476 1.555 1.00 15.00 N ATOM 0 H ARG A 187 -4.176 6.235 2.558 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.063 5.276 -0.013 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.867 5.916 0.983 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.926 7.267 0.632 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.598 7.326 3.050 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.461 6.033 3.374 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.754 8.766 2.241 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.516 8.261 3.902 1.00 15.00 H new ATOM 0 HE ARG A 187 1.002 6.420 2.840 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.496 9.660 1.521 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.100 9.738 0.785 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.080 6.546 1.914 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.556 7.985 1.006 1.00 15.00 H new ATOM 267 N TYR A 188 -3.086 3.010 1.061 1.00 15.00 N ATOM 268 CA TYR A 188 -2.863 1.689 1.612 1.00 15.00 C ATOM 269 C TYR A 188 -1.892 0.916 0.739 1.00 15.00 C ATOM 270 O TYR A 188 -2.049 0.844 -0.482 1.00 15.00 O ATOM 271 CB TYR A 188 -4.188 0.926 1.802 1.00 15.00 C ATOM 272 CG TYR A 188 -5.036 0.759 0.552 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.927 1.750 0.153 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.960 -0.399 -0.214 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.712 1.593 -0.974 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.746 -0.565 -1.340 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.618 0.435 -1.717 1.00 15.00 C ATOM 278 OH TYR A 188 -7.404 0.270 -2.835 1.00 15.00 O ATOM 0 H TYR A 188 -3.558 3.026 0.157 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.419 1.799 2.601 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.963 -0.063 2.201 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.781 1.446 2.555 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -6.007 2.657 0.733 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.275 -1.183 0.075 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.396 2.374 -1.271 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.677 -1.473 -1.921 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.177 0.955 -3.498 1.00 15.00 H new ATOM 288 N PHE A 189 -0.888 0.344 1.371 1.00 15.00 N ATOM 289 CA PHE A 189 0.164 -0.343 0.657 1.00 15.00 C ATOM 290 C PHE A 189 -0.026 -1.845 0.752 1.00 15.00 C ATOM 291 O PHE A 189 -0.208 -2.400 1.837 1.00 15.00 O ATOM 292 CB PHE A 189 1.535 0.052 1.209 1.00 15.00 C ATOM 293 CG PHE A 189 1.772 1.535 1.216 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.414 2.304 0.123 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.345 2.157 2.313 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.623 3.666 0.118 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.558 3.523 2.316 1.00 15.00 C ATOM 298 CZ PHE A 189 2.196 4.279 1.216 1.00 15.00 C ATOM 0 H PHE A 189 -0.780 0.343 2.385 1.00 15.00 H new ATOM 0 HA PHE A 189 0.115 -0.050 -0.392 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.632 -0.328 2.226 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.310 -0.429 0.613 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.965 1.831 -0.738 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.628 1.569 3.174 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.339 4.254 -0.743 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.006 3.999 3.176 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.361 5.346 1.215 1.00 15.00 H new ATOM 308 N LEU A 190 0.012 -2.496 -0.389 1.00 15.00 N ATOM 309 CA LEU A 190 -0.092 -3.941 -0.448 1.00 15.00 C ATOM 310 C LEU A 190 1.285 -4.560 -0.354 1.00 15.00 C ATOM 311 O LEU A 190 2.237 -4.016 -0.888 1.00 15.00 O ATOM 312 CB LEU A 190 -0.694 -4.381 -1.780 1.00 15.00 C ATOM 313 CG LEU A 190 -2.160 -4.046 -2.019 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.623 -4.709 -3.301 1.00 15.00 C ATOM 315 CD2 LEU A 190 -3.015 -4.490 -0.843 1.00 15.00 C ATOM 0 H LEU A 190 0.115 -2.045 -1.298 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.724 -4.263 0.380 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.108 -3.931 -2.582 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.575 -5.461 -1.866 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.268 -2.966 -2.115 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.672 -4.471 -3.475 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.025 -4.344 -4.136 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.505 -5.789 -3.215 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.058 -4.240 -1.037 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.919 -5.567 -0.709 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.682 -3.981 0.062 1.00 15.00 H new ATOM 327 N ASN A 191 1.402 -5.704 0.283 1.00 15.00 N ATOM 328 CA ASN A 191 2.585 -6.513 0.069 1.00 15.00 C ATOM 329 C ASN A 191 2.264 -7.420 -1.087 1.00 15.00 C ATOM 330 O ASN A 191 1.502 -8.363 -0.926 1.00 15.00 O ATOM 331 CB ASN A 191 2.990 -7.363 1.278 1.00 15.00 C ATOM 332 CG ASN A 191 3.386 -6.559 2.505 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.282 -6.951 3.248 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.709 -5.450 2.744 1.00 15.00 N ATOM 0 H ASN A 191 0.717 -6.088 0.934 1.00 15.00 H new ATOM 0 HA ASN A 191 3.431 -5.851 -0.117 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.160 -8.019 1.540 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.825 -8.004 0.993 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.924 -4.889 3.568 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.971 -5.155 2.105 1.00 15.00 H new ATOM 341 N HIS A 192 2.797 -7.115 -2.259 1.00 15.00 N ATOM 342 CA HIS A 192 2.386 -7.812 -3.477 1.00 15.00 C ATOM 343 C HIS A 192 2.873 -9.255 -3.472 1.00 15.00 C ATOM 344 O HIS A 192 2.509 -10.048 -4.336 1.00 15.00 O ATOM 345 CB HIS A 192 2.908 -7.093 -4.718 1.00 15.00 C ATOM 346 CG HIS A 192 1.850 -6.847 -5.751 1.00 15.00 C ATOM 347 ND1 HIS A 192 0.713 -7.618 -5.876 1.00 15.00 N ATOM 348 CD2 HIS A 192 1.752 -5.883 -6.694 1.00 15.00 C ATOM 349 CE1 HIS A 192 -0.036 -7.135 -6.850 1.00 15.00 C ATOM 350 NE2 HIS A 192 0.571 -6.082 -7.364 1.00 15.00 N ATOM 0 H HIS A 192 3.509 -6.397 -2.397 1.00 15.00 H new ATOM 0 HA HIS A 192 1.296 -7.812 -3.504 1.00 15.00 H new ATOM 0 HB2 HIS A 192 3.344 -6.139 -4.420 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.709 -7.684 -5.162 1.00 15.00 H new ATOM 0 HD2 HIS A 192 2.471 -5.100 -6.885 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.986 -7.535 -7.172 1.00 15.00 H new ATOM 0 HE2 HIS A 192 0.220 -5.510 -8.132 1.00 15.00 H new ATOM 359 N ILE A 193 3.696 -9.578 -2.489 1.00 15.00 N ATOM 360 CA ILE A 193 4.245 -10.912 -2.349 1.00 15.00 C ATOM 361 C ILE A 193 3.326 -11.775 -1.489 1.00 15.00 C ATOM 362 O ILE A 193 2.842 -12.819 -1.927 1.00 15.00 O ATOM 363 CB ILE A 193 5.661 -10.877 -1.724 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.218 -9.444 -1.697 1.00 15.00 C ATOM 365 CG2 ILE A 193 6.595 -11.792 -2.499 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.044 -8.738 -0.369 1.00 15.00 C ATOM 0 H ILE A 193 4.001 -8.924 -1.768 1.00 15.00 H new ATOM 0 HA ILE A 193 4.321 -11.345 -3.347 1.00 15.00 H new ATOM 0 HB ILE A 193 5.590 -11.230 -0.695 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.279 -9.473 -1.944 1.00 15.00 H new ATOM 0 HG13 ILE A 193 5.726 -8.860 -2.474 1.00 15.00 H new ATOM 0 HG21 ILE A 193 7.589 -11.761 -2.052 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.214 -12.813 -2.466 1.00 15.00 H new ATOM 0 HG23 ILE A 193 6.653 -11.460 -3.535 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.463 -7.734 -0.433 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.983 -8.674 -0.127 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.561 -9.297 0.411 1.00 15.00 H new ATOM 378 N ASP A 194 3.067 -11.314 -0.271 1.00 15.00 N ATOM 379 CA ASP A 194 2.195 -12.022 0.662 1.00 15.00 C ATOM 380 C ASP A 194 0.728 -11.743 0.349 1.00 15.00 C ATOM 381 O ASP A 194 -0.164 -12.425 0.851 1.00 15.00 O ATOM 382 CB ASP A 194 2.495 -11.599 2.104 1.00 15.00 C ATOM 383 CG ASP A 194 3.942 -11.820 2.504 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.809 -11.027 2.074 1.00 15.00 O ATOM 385 OD2 ASP A 194 4.213 -12.767 3.268 1.00 15.00 O1- ATOM 0 H ASP A 194 3.452 -10.444 0.097 1.00 15.00 H new ATOM 0 HA ASP A 194 2.386 -13.090 0.552 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.249 -10.544 2.225 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.848 -12.157 2.781 1.00 15.00 H new ATOM 390 N GLN A 195 0.504 -10.707 -0.461 1.00 15.00 N ATOM 391 CA GLN A 195 -0.834 -10.242 -0.835 1.00 15.00 C ATOM 392 C GLN A 195 -1.549 -9.652 0.382 1.00 15.00 C ATOM 393 O GLN A 195 -2.776 -9.655 0.468 1.00 15.00 O ATOM 394 CB GLN A 195 -1.659 -11.379 -1.456 1.00 15.00 C ATOM 395 CG GLN A 195 -2.804 -10.888 -2.330 1.00 15.00 C ATOM 396 CD GLN A 195 -2.327 -10.186 -3.594 1.00 15.00 C ATOM 397 OE1 GLN A 195 -1.246 -9.590 -3.634 1.00 15.00 O ATOM 398 NE2 GLN A 195 -3.136 -10.243 -4.636 1.00 15.00 N ATOM 0 H GLN A 195 1.255 -10.160 -0.881 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.728 -9.460 -1.587 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -1.001 -12.011 -2.053 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.062 -12.003 -0.658 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.432 -11.735 -2.606 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.427 -10.204 -1.754 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.022 -10.744 -4.567 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -2.875 -9.786 -5.510 1.00 15.00 H new ATOM 407 N THR A 196 -0.771 -9.085 1.295 1.00 15.00 N ATOM 408 CA THR A 196 -1.321 -8.550 2.535 1.00 15.00 C ATOM 409 C THR A 196 -1.714 -7.083 2.394 1.00 15.00 C ATOM 410 O THR A 196 -0.998 -6.284 1.782 1.00 15.00 O ATOM 411 CB THR A 196 -0.326 -8.701 3.701 1.00 15.00 C ATOM 412 OG1 THR A 196 0.990 -8.363 3.262 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.329 -10.117 4.250 1.00 15.00 C ATOM 0 H THR A 196 0.240 -8.984 1.201 1.00 15.00 H new ATOM 0 HA THR A 196 -2.217 -9.132 2.752 1.00 15.00 H new ATOM 0 HB THR A 196 -0.636 -8.024 4.497 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.618 -8.459 4.008 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.384 -10.190 5.071 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.327 -10.365 4.612 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.046 -10.814 3.461 1.00 15.00 H new ATOM 421 N THR A 197 -2.858 -6.741 2.967 1.00 15.00 N ATOM 422 CA THR A 197 -3.373 -5.383 2.938 1.00 15.00 C ATOM 423 C THR A 197 -2.871 -4.583 4.146 1.00 15.00 C ATOM 424 O THR A 197 -3.119 -4.956 5.293 1.00 15.00 O ATOM 425 CB THR A 197 -4.914 -5.419 2.915 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.384 -6.491 3.743 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.427 -5.611 1.496 1.00 15.00 C ATOM 0 H THR A 197 -3.456 -7.400 3.466 1.00 15.00 H new ATOM 0 HA THR A 197 -3.012 -4.887 2.037 1.00 15.00 H new ATOM 0 HB THR A 197 -5.288 -4.468 3.296 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.364 -6.511 3.728 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.517 -5.634 1.503 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.085 -4.786 0.871 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.047 -6.551 1.096 1.00 15.00 H new ATOM 435 N THR A 198 -2.153 -3.492 3.884 1.00 15.00 N ATOM 436 CA THR A 198 -1.519 -2.722 4.950 1.00 15.00 C ATOM 437 C THR A 198 -1.898 -1.233 4.877 1.00 15.00 C ATOM 438 O THR A 198 -1.875 -0.634 3.804 1.00 15.00 O ATOM 439 CB THR A 198 0.016 -2.862 4.858 1.00 15.00 C ATOM 440 OG1 THR A 198 0.367 -4.246 4.734 1.00 15.00 O ATOM 441 CG2 THR A 198 0.705 -2.276 6.083 1.00 15.00 C ATOM 0 H THR A 198 -1.997 -3.123 2.946 1.00 15.00 H new ATOM 0 HA THR A 198 -1.875 -3.119 5.901 1.00 15.00 H new ATOM 0 HB THR A 198 0.351 -2.309 3.981 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.341 -4.332 4.674 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.784 -2.392 5.984 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.460 -1.217 6.166 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.364 -2.799 6.977 1.00 15.00 H new ATOM 449 N TRP A 199 -2.255 -0.640 6.019 1.00 15.00 N ATOM 450 CA TRP A 199 -2.550 0.795 6.087 1.00 15.00 C ATOM 451 C TRP A 199 -1.406 1.543 6.764 1.00 15.00 C ATOM 452 O TRP A 199 -1.447 2.765 6.922 1.00 15.00 O ATOM 453 CB TRP A 199 -3.838 1.048 6.876 1.00 15.00 C ATOM 454 CG TRP A 199 -5.099 0.684 6.152 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.820 -0.470 6.277 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.800 1.494 5.203 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.927 -0.421 5.469 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.935 0.772 4.795 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.577 2.761 4.660 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.844 1.274 3.867 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.479 3.259 3.740 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.600 2.516 3.351 1.00 15.00 C ATOM 0 H TRP A 199 -2.347 -1.130 6.909 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.673 1.156 5.066 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.794 0.483 7.807 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.882 2.103 7.145 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.557 -1.299 6.918 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.631 -1.154 5.384 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.715 3.341 4.954 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.710 0.703 3.566 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.317 4.238 3.314 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.286 2.933 2.628 1.00 15.00 H new ATOM 473 N GLN A 200 -0.388 0.798 7.162 1.00 15.00 N ATOM 474 CA GLN A 200 0.697 1.339 7.963 1.00 15.00 C ATOM 475 C GLN A 200 1.917 1.651 7.105 1.00 15.00 C ATOM 476 O GLN A 200 2.309 0.850 6.255 1.00 15.00 O ATOM 477 CB GLN A 200 1.072 0.334 9.057 1.00 15.00 C ATOM 478 CG GLN A 200 2.161 0.818 10.002 1.00 15.00 C ATOM 479 CD GLN A 200 1.728 1.998 10.853 1.00 15.00 C ATOM 480 OE1 GLN A 200 0.910 2.821 10.442 1.00 15.00 O ATOM 481 NE2 GLN A 200 2.279 2.085 12.048 1.00 15.00 N ATOM 0 H GLN A 200 -0.291 -0.193 6.941 1.00 15.00 H new ATOM 0 HA GLN A 200 0.359 2.271 8.416 1.00 15.00 H new ATOM 0 HB2 GLN A 200 0.181 0.098 9.638 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.401 -0.593 8.586 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.459 -0.003 10.654 1.00 15.00 H new ATOM 0 HG3 GLN A 200 3.039 1.099 9.421 1.00 15.00 H new ATOM 0 HE21 GLN A 200 2.953 1.382 12.351 1.00 15.00 H new ATOM 0 HE22 GLN A 200 2.031 2.855 12.669 1.00 15.00 H new ATOM 490 N ASP A 201 2.521 2.812 7.350 1.00 15.00 N ATOM 491 CA ASP A 201 3.767 3.186 6.690 1.00 15.00 C ATOM 492 C ASP A 201 4.923 2.373 7.273 1.00 15.00 C ATOM 493 O ASP A 201 5.254 2.501 8.454 1.00 15.00 O ATOM 494 CB ASP A 201 4.038 4.688 6.852 1.00 15.00 C ATOM 495 CG ASP A 201 5.308 5.137 6.151 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.401 4.722 6.581 1.00 15.00 O ATOM 497 OD2 ASP A 201 5.217 5.921 5.176 1.00 15.00 O1- ATOM 0 H ASP A 201 2.165 3.511 8.003 1.00 15.00 H new ATOM 0 HA ASP A 201 3.678 2.970 5.625 1.00 15.00 H new ATOM 0 HB2 ASP A 201 3.192 5.250 6.456 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.110 4.927 7.913 1.00 15.00 H new ATOM 502 N PRO A 202 5.531 1.511 6.447 1.00 15.00 N ATOM 503 CA PRO A 202 6.586 0.590 6.879 1.00 15.00 C ATOM 504 C PRO A 202 7.990 1.208 6.909 1.00 15.00 C ATOM 505 O PRO A 202 8.912 0.636 7.492 1.00 15.00 O ATOM 506 CB PRO A 202 6.517 -0.511 5.822 1.00 15.00 C ATOM 507 CG PRO A 202 6.062 0.182 4.578 1.00 15.00 C ATOM 508 CD PRO A 202 5.203 1.340 5.019 1.00 15.00 C ATOM 0 HA PRO A 202 6.427 0.260 7.906 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.489 -0.983 5.679 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.821 -1.297 6.114 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.914 0.532 3.996 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.498 -0.498 3.940 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.426 2.241 4.448 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.144 1.127 4.876 1.00 15.00 H new ATOM 516 N ARG A 203 8.149 2.362 6.274 1.00 15.00 N ATOM 517 CA ARG A 203 9.471 2.951 6.058 1.00 15.00 C ATOM 518 C ARG A 203 9.905 3.819 7.241 1.00 15.00 C ATOM 519 O ARG A 203 11.065 4.221 7.323 1.00 15.00 O ATOM 520 CB ARG A 203 9.501 3.759 4.755 1.00 15.00 C ATOM 521 CG ARG A 203 8.553 4.936 4.763 1.00 15.00 C ATOM 522 CD ARG A 203 8.359 5.534 3.388 1.00 15.00 C ATOM 523 NE ARG A 203 7.321 6.559 3.410 1.00 15.00 N ATOM 524 CZ ARG A 203 7.227 7.549 2.528 1.00 15.00 C ATOM 525 NH1 ARG A 203 8.048 7.589 1.482 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 6.291 8.478 2.678 1.00 15.00 N ATOM 0 H ARG A 203 7.378 2.913 5.897 1.00 15.00 H new ATOM 0 HA ARG A 203 10.183 2.130 5.974 1.00 15.00 H new ATOM 0 HB2 ARG A 203 10.515 4.119 4.581 1.00 15.00 H new ATOM 0 HB3 ARG A 203 9.248 3.103 3.922 1.00 15.00 H new ATOM 0 HG2 ARG A 203 7.588 4.618 5.157 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.936 5.702 5.438 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.297 5.967 3.039 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.087 4.750 2.681 1.00 15.00 H new ATOM 0 HE ARG A 203 6.621 6.513 4.151 1.00 15.00 H new ATOM 0 HH11 ARG A 203 8.750 6.860 1.357 1.00 15.00 H new ATOM 0 HH12 ARG A 203 7.975 8.349 0.805 1.00 15.00 H new ATOM 0 HH21 ARG A 203 5.647 8.431 3.468 1.00 15.00 H new ATOM 0 HH22 ARG A 203 6.215 9.239 2.003 1.00 15.00 H new ATOM 540 N LYS A 204 8.953 4.157 8.113 1.00 15.00 N ATOM 541 CA LYS A 204 9.222 4.995 9.295 1.00 15.00 C ATOM 542 C LYS A 204 10.362 4.455 10.172 1.00 15.00 C ATOM 543 O LYS A 204 10.853 5.164 11.051 1.00 15.00 O ATOM 544 CB LYS A 204 7.968 5.121 10.165 1.00 15.00 C ATOM 545 CG LYS A 204 6.758 5.688 9.446 1.00 15.00 C ATOM 546 CD LYS A 204 5.564 5.881 10.383 1.00 15.00 C ATOM 547 CE LYS A 204 4.984 4.560 10.890 1.00 15.00 C ATOM 548 NZ LYS A 204 5.870 3.882 11.878 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.980 3.863 8.026 1.00 15.00 H new ATOM 0 HA LYS A 204 9.523 5.967 8.904 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.713 4.137 10.558 1.00 15.00 H new ATOM 0 HB3 LYS A 204 8.197 5.756 11.021 1.00 15.00 H new ATOM 0 HG2 LYS A 204 7.021 6.645 8.995 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.475 5.019 8.633 1.00 15.00 H new ATOM 0 HD2 LYS A 204 5.872 6.487 11.235 1.00 15.00 H new ATOM 0 HD3 LYS A 204 4.785 6.437 9.861 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.013 4.747 11.348 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.815 3.894 10.044 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 5.301 3.544 12.680 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 6.342 3.074 11.424 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 6.586 4.554 12.220 1.00 15.00 H new ATOM 562 N ALA A 205 10.749 3.203 9.964 1.00 15.00 N ATOM 563 CA ALA A 205 11.790 2.574 10.767 1.00 15.00 C ATOM 564 C ALA A 205 13.171 3.118 10.407 1.00 15.00 C ATOM 565 O ALA A 205 13.563 4.172 10.952 1.00 15.00 O ATOM 566 CB ALA A 205 11.747 1.063 10.591 1.00 15.00 C ATOM 567 OXT ALA A 205 13.871 2.480 9.591 1.00 15.00 O ATOM 0 H ALA A 205 10.355 2.600 9.242 1.00 15.00 H new ATOM 0 HA ALA A 205 11.602 2.812 11.814 1.00 15.00 H new ATOM 0 HB1 ALA A 205 12.529 0.604 11.196 1.00 15.00 H new ATOM 0 HB2 ALA A 205 10.775 0.687 10.909 1.00 15.00 H new ATOM 0 HB3 ALA A 205 11.906 0.814 9.542 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 0.997 -1.605 -10.073 1.00 15.00 N ATOM 575 CA SER B 201 0.066 -0.855 -10.942 1.00 15.00 C ATOM 576 C SER B 201 -1.330 -1.486 -10.933 1.00 15.00 C ATOM 577 O SER B 201 -2.195 -1.099 -11.722 1.00 15.00 O ATOM 578 CB SER B 201 0.611 -0.842 -12.372 1.00 15.00 C ATOM 579 OG SER B 201 2.002 -0.555 -12.386 1.00 15.00 O ATOM 0 HA SER B 201 -0.018 0.163 -10.561 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.431 -1.809 -12.842 1.00 15.00 H new ATOM 0 HB3 SER B 201 0.077 -0.097 -12.961 1.00 15.00 H new ATOM 0 HG SER B 201 2.381 -0.731 -11.500 1.00 15.00 H new ATOM 587 N THR B 202 -1.558 -2.440 -10.035 1.00 15.00 N ATOM 588 CA THR B 202 -2.841 -3.125 -9.968 1.00 15.00 C ATOM 589 C THR B 202 -3.672 -2.594 -8.803 1.00 15.00 C ATOM 590 O THR B 202 -3.223 -2.595 -7.658 1.00 15.00 O ATOM 591 CB THR B 202 -2.647 -4.646 -9.817 1.00 15.00 C ATOM 592 OG1 THR B 202 -1.794 -5.128 -10.863 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.981 -5.379 -9.873 1.00 15.00 C ATOM 0 H THR B 202 -0.873 -2.754 -9.347 1.00 15.00 H new ATOM 0 HA THR B 202 -3.370 -2.932 -10.901 1.00 15.00 H new ATOM 0 HB THR B 202 -2.190 -4.837 -8.846 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.670 -6.095 -10.765 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.812 -6.450 -9.764 1.00 15.00 H new ATOM 0 HG22 THR B 202 -4.623 -5.028 -9.065 1.00 15.00 H new ATOM 0 HG23 THR B 202 -4.464 -5.183 -10.831 1.00 15.00 H new ATOM 601 N TYR B 203 -4.877 -2.132 -9.107 1.00 15.00 N ATOM 602 CA TYR B 203 -5.752 -1.561 -8.094 1.00 15.00 C ATOM 603 C TYR B 203 -6.879 -2.527 -7.739 1.00 15.00 C ATOM 604 O TYR B 203 -7.759 -2.802 -8.561 1.00 15.00 O ATOM 605 CB TYR B 203 -6.330 -0.229 -8.589 1.00 15.00 C ATOM 606 CG TYR B 203 -7.162 0.504 -7.560 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.575 1.401 -6.679 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.536 0.302 -7.473 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.329 2.075 -5.741 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.296 0.974 -6.538 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.688 1.858 -5.674 1.00 15.00 C ATOM 612 OH TYR B 203 -9.440 2.537 -4.746 1.00 15.00 O ATOM 0 H TYR B 203 -5.271 -2.142 -10.048 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.164 -1.381 -7.194 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.510 0.416 -8.904 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.944 -0.417 -9.470 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.510 1.574 -6.729 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.015 -0.392 -8.148 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.856 2.770 -5.062 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.362 0.808 -6.484 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.572 1.973 -3.956 1.00 15.00 H new ATOM 622 N PRO B 204 -6.843 -3.086 -6.519 1.00 15.00 N ATOM 623 CA PRO B 204 -7.900 -3.944 -5.993 1.00 15.00 C ATOM 624 C PRO B 204 -9.025 -3.126 -5.358 1.00 15.00 C ATOM 625 O PRO B 204 -9.761 -2.423 -6.051 1.00 15.00 O ATOM 626 CB PRO B 204 -7.175 -4.793 -4.931 1.00 15.00 C ATOM 627 CG PRO B 204 -5.755 -4.313 -4.912 1.00 15.00 C ATOM 628 CD PRO B 204 -5.754 -2.959 -5.556 1.00 15.00 C ATOM 0 HA PRO B 204 -8.379 -4.541 -6.769 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.640 -4.673 -3.952 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -7.225 -5.853 -5.179 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.378 -4.257 -3.891 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.106 -5.001 -5.454 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.937 -2.163 -4.834 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.803 -2.737 -6.041 1.00 15.00 H new ATOM 636 N HIS B 205 -9.150 -3.209 -4.040 1.00 15.00 N ATOM 637 CA HIS B 205 -10.118 -2.404 -3.313 1.00 15.00 C ATOM 638 C HIS B 205 -9.601 -2.109 -1.914 1.00 15.00 C ATOM 639 O HIS B 205 -8.976 -2.966 -1.284 1.00 15.00 O ATOM 640 CB HIS B 205 -11.476 -3.110 -3.226 1.00 15.00 C ATOM 641 CG HIS B 205 -12.546 -2.254 -2.613 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.062 -2.465 -1.352 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.180 -1.159 -3.094 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.962 -1.538 -1.087 1.00 15.00 C ATOM 645 NE2 HIS B 205 -14.054 -0.730 -2.126 1.00 15.00 N ATOM 0 H HIS B 205 -8.591 -3.828 -3.453 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.255 -1.469 -3.857 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.788 -3.410 -4.226 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.368 -4.022 -2.639 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.026 -0.706 -4.062 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.529 -1.454 -0.172 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.672 0.079 -2.198 1.00 15.00 H new HETATM 654 N SEP B 206 -9.872 -0.901 -1.453 1.00 15.00 N HETATM 655 CA SEP B 206 -9.520 -0.466 -0.115 1.00 15.00 C HETATM 656 CB SEP B 206 -10.098 0.933 0.119 1.00 15.00 C HETATM 657 OG SEP B 206 -11.314 1.107 -0.598 1.00 15.00 O HETATM 658 C SEP B 206 -10.004 -1.459 0.951 1.00 15.00 C HETATM 659 O SEP B 206 -11.202 -1.723 1.078 1.00 15.00 O HETATM 660 P SEP B 206 -11.414 1.848 -2.046 1.00 15.00 P HETATM 661 O1P SEP B 206 -10.744 1.010 -3.050 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.769 3.156 -1.956 1.00 15.00 O HETATM 663 O3P SEP B 206 -12.829 2.001 -2.407 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.274 1.084 1.184 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -9.375 1.686 -0.195 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.434 -0.427 -0.027 1.00 15.00 H new HETATM 0 H SEP B 206 -10.421 -0.292 -2.059 1.00 15.00 H new ATOM 668 N PRO B 207 -9.051 -2.035 1.712 1.00 15.00 N ATOM 669 CA PRO B 207 -9.328 -3.033 2.759 1.00 15.00 C ATOM 670 C PRO B 207 -10.306 -2.552 3.830 1.00 15.00 C ATOM 671 O PRO B 207 -10.803 -3.347 4.628 1.00 15.00 O ATOM 672 CB PRO B 207 -7.956 -3.309 3.394 1.00 15.00 C ATOM 673 CG PRO B 207 -7.043 -2.250 2.878 1.00 15.00 C ATOM 674 CD PRO B 207 -7.612 -1.785 1.572 1.00 15.00 C ATOM 0 HA PRO B 207 -9.804 -3.911 2.323 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.016 -3.276 4.482 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.594 -4.301 3.125 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.972 -1.423 3.585 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.035 -2.641 2.743 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.404 -0.729 1.398 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.189 -2.336 0.732 1.00 15.00 H new ATOM 682 N THR B 208 -10.546 -1.253 3.880 1.00 15.00 N ATOM 683 CA THR B 208 -11.475 -0.691 4.839 1.00 15.00 C ATOM 684 C THR B 208 -12.404 0.307 4.157 1.00 15.00 C ATOM 685 O THR B 208 -12.121 1.502 4.098 1.00 15.00 O ATOM 686 CB THR B 208 -10.731 -0.018 6.008 1.00 15.00 C ATOM 687 OG1 THR B 208 -9.775 -0.939 6.555 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.703 0.414 7.099 1.00 15.00 C ATOM 0 H THR B 208 -10.108 -0.568 3.265 1.00 15.00 H new ATOM 0 HA THR B 208 -12.072 -1.507 5.246 1.00 15.00 H new ATOM 0 HB THR B 208 -10.223 0.869 5.630 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.299 -0.513 7.298 1.00 15.00 H new ATOM 0 HG21 THR B 208 -11.151 0.886 7.912 1.00 15.00 H new ATOM 0 HG22 THR B 208 -12.420 1.124 6.687 1.00 15.00 H new ATOM 0 HG23 THR B 208 -12.234 -0.459 7.480 1.00 15.00 H new ATOM 696 N SER B 209 -13.486 -0.216 3.604 1.00 15.00 N ATOM 697 CA SER B 209 -14.480 0.589 2.919 1.00 15.00 C ATOM 698 C SER B 209 -15.738 -0.250 2.736 1.00 15.00 C ATOM 699 O SER B 209 -16.748 0.028 3.414 1.00 15.00 O ATOM 700 CB SER B 209 -13.944 1.074 1.565 1.00 15.00 C ATOM 701 OG SER B 209 -14.831 2.000 0.956 1.00 15.00 O ATOM 702 OXT SER B 209 -15.688 -1.235 1.967 1.00 15.00 O ATOM 0 H SER B 209 -13.699 -1.213 3.618 1.00 15.00 H new ATOM 0 HA SER B 209 -14.713 1.473 3.513 1.00 15.00 H new ATOM 0 HB2 SER B 209 -12.969 1.540 1.704 1.00 15.00 H new ATOM 0 HB3 SER B 209 -13.797 0.220 0.904 1.00 15.00 H new ATOM 0 HG SER B 209 -14.461 2.291 0.097 1.00 15.00 H new TER 708 SER B 209