USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 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 Set 1.1: A 12 CYS SG : rot -117:sc= 0.44 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 17 CYS SG : rot -152:sc= 0.74 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.163 K(o=1.8,f=-3.8) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.48 K(o=1.8,f=-3.6) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 1.26 (180deg=1.2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= 0.0526 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0114 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.866 K(o=0.87,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -149:sc= 0.539 (180deg=0.312) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.597 -5.475 -7.167 1.00 0.00 N ATOM 88 CA LEU A 9 -3.674 -4.978 -6.141 1.00 0.00 C ATOM 89 C LEU A 9 -2.968 -3.684 -6.584 1.00 0.00 C ATOM 90 O LEU A 9 -2.449 -3.587 -7.699 1.00 0.00 O ATOM 91 CB LEU A 9 -2.634 -6.066 -5.789 1.00 0.00 C ATOM 92 CG LEU A 9 -3.074 -7.208 -4.849 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.405 -6.697 -3.447 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.276 -8.006 -5.356 1.00 0.00 C ATOM 0 HA LEU A 9 -4.261 -4.742 -5.253 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.290 -6.514 -6.721 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.774 -5.573 -5.336 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.211 -7.873 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.710 -7.533 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.524 -6.221 -3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.217 -5.972 -3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.522 -8.789 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.131 -7.340 -5.474 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.033 -8.458 -6.318 1.00 0.00 H new ATOM 106 N LEU A 10 -2.904 -2.717 -5.671 1.00 0.00 N ATOM 107 CA LEU A 10 -2.087 -1.503 -5.748 1.00 0.00 C ATOM 108 C LEU A 10 -0.766 -1.761 -5.000 1.00 0.00 C ATOM 109 O LEU A 10 -0.750 -2.547 -4.047 1.00 0.00 O ATOM 110 CB LEU A 10 -2.842 -0.314 -5.118 1.00 0.00 C ATOM 111 CG LEU A 10 -4.292 -0.093 -5.591 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.910 1.069 -4.812 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.367 0.226 -7.085 1.00 0.00 C ATOM 0 H LEU A 10 -3.449 -2.760 -4.810 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.879 -1.255 -6.789 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.853 -0.451 -4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.275 0.595 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.839 -1.018 -5.411 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.936 1.226 -5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.907 0.836 -3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.329 1.974 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.408 0.374 -7.374 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.800 1.134 -7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.946 -0.602 -7.655 1.00 0.00 H new ATOM 125 N LYS A 11 0.333 -1.106 -5.397 1.00 0.00 N ATOM 126 CA LYS A 11 1.663 -1.280 -4.783 1.00 0.00 C ATOM 127 C LYS A 11 2.319 0.036 -4.357 1.00 0.00 C ATOM 128 O LYS A 11 2.095 1.087 -4.962 1.00 0.00 O ATOM 129 CB LYS A 11 2.597 -2.067 -5.717 1.00 0.00 C ATOM 130 CG LYS A 11 2.113 -3.508 -5.960 1.00 0.00 C ATOM 131 CD LYS A 11 3.222 -4.442 -6.473 1.00 0.00 C ATOM 132 CE LYS A 11 4.268 -4.740 -5.387 1.00 0.00 C ATOM 133 NZ LYS A 11 5.301 -5.697 -5.859 1.00 0.00 N ATOM 0 H LYS A 11 0.327 -0.432 -6.162 1.00 0.00 H new ATOM 0 HA LYS A 11 1.498 -1.851 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.672 -1.547 -6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.598 -2.091 -5.287 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.709 -3.910 -5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.297 -3.493 -6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.779 -5.377 -6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.712 -3.986 -7.333 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.748 -3.810 -5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.771 -5.148 -4.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.024 -5.819 -5.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.857 -6.615 -6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.747 -5.328 -6.723 1.00 0.00 H new ATOM 147 N CYS A 12 3.165 -0.058 -3.334 1.00 0.00 N ATOM 148 CA CYS A 12 4.002 1.023 -2.824 1.00 0.00 C ATOM 149 C CYS A 12 5.124 1.397 -3.832 1.00 0.00 C ATOM 150 O CYS A 12 5.756 0.494 -4.396 1.00 0.00 O ATOM 151 CB CYS A 12 4.539 0.529 -1.480 1.00 0.00 C ATOM 152 SG CYS A 12 5.373 1.858 -0.564 1.00 0.00 S ATOM 0 H CYS A 12 3.291 -0.928 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 12 3.441 1.948 -2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.717 0.134 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.236 -0.292 -1.646 1.00 0.00 H new ATOM 0 HG CYS A 12 6.627 1.554 -0.404 1.00 0.00 H new ATOM 157 N PRO A 13 5.386 2.697 -4.093 1.00 0.00 N ATOM 158 CA PRO A 13 6.357 3.153 -5.092 1.00 0.00 C ATOM 159 C PRO A 13 7.815 3.162 -4.593 1.00 0.00 C ATOM 160 O PRO A 13 8.733 3.297 -5.408 1.00 0.00 O ATOM 161 CB PRO A 13 5.888 4.565 -5.460 1.00 0.00 C ATOM 162 CG PRO A 13 5.306 5.084 -4.146 1.00 0.00 C ATOM 163 CD PRO A 13 4.659 3.835 -3.552 1.00 0.00 C ATOM 0 HA PRO A 13 6.382 2.470 -5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.712 5.186 -5.810 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.142 4.549 -6.254 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.078 5.490 -3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.578 5.878 -4.311 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.715 3.849 -2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.603 3.782 -3.816 1.00 0.00 H new ATOM 171 N THR A 14 8.052 3.044 -3.282 1.00 0.00 N ATOM 172 CA THR A 14 9.394 3.139 -2.673 1.00 0.00 C ATOM 173 C THR A 14 10.281 1.948 -3.067 1.00 0.00 C ATOM 174 O THR A 14 9.859 0.795 -2.998 1.00 0.00 O ATOM 175 CB THR A 14 9.278 3.271 -1.143 1.00 0.00 C ATOM 176 OG1 THR A 14 8.547 4.438 -0.834 1.00 0.00 O ATOM 177 CG2 THR A 14 10.626 3.395 -0.433 1.00 0.00 C ATOM 0 H THR A 14 7.311 2.878 -2.601 1.00 0.00 H new ATOM 0 HA THR A 14 9.878 4.036 -3.059 1.00 0.00 H new ATOM 0 HB THR A 14 8.791 2.359 -0.799 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.468 4.527 0.139 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.465 3.484 0.641 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.228 2.509 -0.637 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.148 4.280 -0.796 1.00 0.00 H new ATOM 185 N ASP A 15 11.533 2.211 -3.462 1.00 0.00 N ATOM 186 CA ASP A 15 12.443 1.197 -4.025 1.00 0.00 C ATOM 187 C ASP A 15 12.857 0.103 -3.016 1.00 0.00 C ATOM 188 O ASP A 15 13.032 -1.060 -3.391 1.00 0.00 O ATOM 189 CB ASP A 15 13.677 1.918 -4.589 1.00 0.00 C ATOM 190 CG ASP A 15 14.642 0.953 -5.300 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.318 0.491 -6.421 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.736 0.675 -4.754 1.00 0.00 O ATOM 0 H ASP A 15 11.949 3.140 -3.401 1.00 0.00 H new ATOM 0 HA ASP A 15 11.908 0.667 -4.813 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.356 2.689 -5.289 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.203 2.422 -3.778 1.00 0.00 H new ATOM 197 N GLY A 16 12.963 0.454 -1.730 1.00 0.00 N ATOM 198 CA GLY A 16 13.229 -0.474 -0.620 1.00 0.00 C ATOM 199 C GLY A 16 11.998 -1.228 -0.086 1.00 0.00 C ATOM 200 O GLY A 16 12.113 -1.940 0.916 1.00 0.00 O ATOM 0 H GLY A 16 12.863 1.421 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.968 -1.205 -0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.676 0.086 0.201 1.00 0.00 H new ATOM 204 N CYS A 17 10.830 -1.059 -0.716 1.00 0.00 N ATOM 205 CA CYS A 17 9.525 -1.566 -0.285 1.00 0.00 C ATOM 206 C CYS A 17 8.924 -2.558 -1.305 1.00 0.00 C ATOM 207 O CYS A 17 9.282 -2.574 -2.487 1.00 0.00 O ATOM 208 CB CYS A 17 8.635 -0.341 -0.043 1.00 0.00 C ATOM 209 SG CYS A 17 7.217 -0.739 1.028 1.00 0.00 S ATOM 0 H CYS A 17 10.768 -0.535 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 17 9.616 -2.146 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.225 0.453 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.274 0.041 -0.998 1.00 0.00 H new ATOM 0 HG CYS A 17 6.227 0.056 0.750 1.00 0.00 H new ATOM 214 N ASP A 18 7.997 -3.396 -0.835 1.00 0.00 N ATOM 215 CA ASP A 18 7.246 -4.374 -1.642 1.00 0.00 C ATOM 216 C ASP A 18 5.783 -4.541 -1.165 1.00 0.00 C ATOM 217 O ASP A 18 5.109 -5.521 -1.492 1.00 0.00 O ATOM 218 CB ASP A 18 8.019 -5.706 -1.680 1.00 0.00 C ATOM 219 CG ASP A 18 7.498 -6.686 -2.748 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.185 -6.249 -3.884 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.442 -7.909 -2.471 1.00 0.00 O ATOM 0 H ASP A 18 7.736 -3.417 0.151 1.00 0.00 H new ATOM 0 HA ASP A 18 7.165 -3.995 -2.661 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.073 -5.501 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.958 -6.181 -0.701 1.00 0.00 H new ATOM 226 N TYR A 19 5.281 -3.589 -0.369 1.00 0.00 N ATOM 227 CA TYR A 19 3.913 -3.592 0.157 1.00 0.00 C ATOM 228 C TYR A 19 2.857 -3.507 -0.960 1.00 0.00 C ATOM 229 O TYR A 19 3.028 -2.788 -1.951 1.00 0.00 O ATOM 230 CB TYR A 19 3.767 -2.437 1.156 1.00 0.00 C ATOM 231 CG TYR A 19 2.354 -2.203 1.665 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.895 -2.880 2.810 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.499 -1.310 0.987 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.587 -2.658 3.286 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.194 -1.086 1.462 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.267 -1.757 2.613 1.00 0.00 C ATOM 237 OH TYR A 19 -1.529 -1.527 3.068 1.00 0.00 O ATOM 0 H TYR A 19 5.825 -2.781 -0.068 1.00 0.00 H new ATOM 0 HA TYR A 19 3.735 -4.540 0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.417 -2.630 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.124 -1.521 0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.546 -3.571 3.325 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.846 -0.797 0.102 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.238 -3.177 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.457 -0.398 0.943 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.974 -0.878 2.484 1.00 0.00 H new ATOM 247 N SER A 20 1.742 -4.219 -0.769 1.00 0.00 N ATOM 248 CA SER A 20 0.582 -4.206 -1.666 1.00 0.00 C ATOM 249 C SER A 20 -0.758 -4.311 -0.922 1.00 0.00 C ATOM 250 O SER A 20 -0.843 -4.883 0.168 1.00 0.00 O ATOM 251 CB SER A 20 0.700 -5.310 -2.726 1.00 0.00 C ATOM 252 OG SER A 20 0.631 -6.609 -2.159 1.00 0.00 O ATOM 0 H SER A 20 1.618 -4.836 0.034 1.00 0.00 H new ATOM 0 HA SER A 20 0.587 -3.235 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.098 -5.193 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.644 -5.199 -3.260 1.00 0.00 H new ATOM 0 HG SER A 20 0.708 -7.280 -2.869 1.00 0.00 H new ATOM 258 N THR A 21 -1.811 -3.743 -1.514 1.00 0.00 N ATOM 259 CA THR A 21 -3.188 -3.742 -0.984 1.00 0.00 C ATOM 260 C THR A 21 -4.208 -3.450 -2.095 1.00 0.00 C ATOM 261 O THR A 21 -3.886 -2.705 -3.021 1.00 0.00 O ATOM 262 CB THR A 21 -3.333 -2.698 0.142 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.659 -2.654 0.627 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.980 -1.270 -0.278 1.00 0.00 C ATOM 0 H THR A 21 -1.732 -3.253 -2.405 1.00 0.00 H new ATOM 0 HA THR A 21 -3.389 -4.734 -0.580 1.00 0.00 H new ATOM 0 HB THR A 21 -2.626 -3.029 0.903 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.653 -2.398 1.573 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.108 -0.599 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.944 -1.235 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.636 -0.957 -1.090 1.00 0.00 H new ATOM 272 N PRO A 22 -5.442 -3.987 -2.048 1.00 0.00 N ATOM 273 CA PRO A 22 -6.495 -3.610 -2.991 1.00 0.00 C ATOM 274 C PRO A 22 -7.159 -2.258 -2.653 1.00 0.00 C ATOM 275 O PRO A 22 -7.976 -1.769 -3.435 1.00 0.00 O ATOM 276 CB PRO A 22 -7.485 -4.778 -2.941 1.00 0.00 C ATOM 277 CG PRO A 22 -7.391 -5.247 -1.490 1.00 0.00 C ATOM 278 CD PRO A 22 -5.916 -5.031 -1.146 1.00 0.00 C ATOM 0 HA PRO A 22 -6.096 -3.449 -3.993 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.496 -4.461 -3.198 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.211 -5.569 -3.639 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.045 -4.669 -0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.680 -6.293 -1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.798 -4.730 -0.105 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.346 -5.950 -1.279 1.00 0.00 H new ATOM 286 N ASP A 23 -6.844 -1.644 -1.503 1.00 0.00 N ATOM 287 CA ASP A 23 -7.501 -0.429 -1.002 1.00 0.00 C ATOM 288 C ASP A 23 -6.640 0.842 -1.171 1.00 0.00 C ATOM 289 O ASP A 23 -5.511 0.924 -0.679 1.00 0.00 O ATOM 290 CB ASP A 23 -7.871 -0.631 0.470 1.00 0.00 C ATOM 291 CG ASP A 23 -8.859 0.439 0.943 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.405 1.576 1.184 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.073 0.146 1.049 1.00 0.00 O ATOM 0 H ASP A 23 -6.110 -1.986 -0.883 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.397 -0.269 -1.602 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.309 -1.620 0.605 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.970 -0.595 1.083 1.00 0.00 H new ATOM 298 N LYS A 24 -7.196 1.877 -1.816 1.00 0.00 N ATOM 299 CA LYS A 24 -6.494 3.149 -2.074 1.00 0.00 C ATOM 300 C LYS A 24 -6.229 3.999 -0.824 1.00 0.00 C ATOM 301 O LYS A 24 -5.340 4.848 -0.855 1.00 0.00 O ATOM 302 CB LYS A 24 -7.229 3.945 -3.169 1.00 0.00 C ATOM 303 CG LYS A 24 -8.604 4.486 -2.739 1.00 0.00 C ATOM 304 CD LYS A 24 -9.272 5.235 -3.900 1.00 0.00 C ATOM 305 CE LYS A 24 -10.636 5.785 -3.472 1.00 0.00 C ATOM 306 NZ LYS A 24 -11.310 6.516 -4.574 1.00 0.00 N ATOM 0 H LYS A 24 -8.150 1.859 -2.177 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.499 2.883 -2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.602 4.782 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.359 3.306 -4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.241 3.663 -2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.488 5.154 -1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.631 6.053 -4.229 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.395 4.564 -4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.271 4.963 -3.140 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.507 6.452 -2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.229 6.872 -4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.717 7.316 -4.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.457 5.873 -5.378 1.00 0.00 H new ATOM 320 N TYR A 25 -6.953 3.788 0.275 1.00 0.00 N ATOM 321 CA TYR A 25 -6.746 4.486 1.549 1.00 0.00 C ATOM 322 C TYR A 25 -5.787 3.721 2.472 1.00 0.00 C ATOM 323 O TYR A 25 -4.966 4.355 3.140 1.00 0.00 O ATOM 324 CB TYR A 25 -8.093 4.764 2.229 1.00 0.00 C ATOM 325 CG TYR A 25 -9.063 5.570 1.384 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.912 6.967 1.278 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.116 4.924 0.705 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.820 7.721 0.508 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.030 5.677 -0.059 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.886 7.078 -0.157 1.00 0.00 C ATOM 331 OH TYR A 25 -11.766 7.794 -0.909 1.00 0.00 O ATOM 0 H TYR A 25 -7.717 3.113 0.308 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.270 5.443 1.336 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.559 3.813 2.489 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.913 5.297 3.163 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.098 7.461 1.788 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.222 3.851 0.770 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.700 8.791 0.427 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.842 5.181 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.434 7.190 -1.295 1.00 0.00 H new ATOM 341 N LYS A 26 -5.792 2.377 2.453 1.00 0.00 N ATOM 342 CA LYS A 26 -4.767 1.565 3.145 1.00 0.00 C ATOM 343 C LYS A 26 -3.361 1.849 2.601 1.00 0.00 C ATOM 344 O LYS A 26 -2.415 1.961 3.379 1.00 0.00 O ATOM 345 CB LYS A 26 -5.077 0.062 3.056 1.00 0.00 C ATOM 346 CG LYS A 26 -6.401 -0.326 3.736 1.00 0.00 C ATOM 347 CD LYS A 26 -6.615 -1.846 3.734 1.00 0.00 C ATOM 348 CE LYS A 26 -7.965 -2.184 4.380 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.202 -3.651 4.420 1.00 0.00 N ATOM 0 H LYS A 26 -6.497 1.825 1.964 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.793 1.856 4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.115 -0.233 2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.263 -0.498 3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.404 0.041 4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.230 0.159 3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.586 -2.225 2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.808 -2.336 4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.995 -1.783 5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.767 -1.701 3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.123 -3.842 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.198 -4.030 3.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.450 -4.109 4.974 1.00 0.00 H new ATOM 363 N LEU A 27 -3.230 2.069 1.288 1.00 0.00 N ATOM 364 CA LEU A 27 -1.966 2.489 0.673 1.00 0.00 C ATOM 365 C LEU A 27 -1.535 3.893 1.132 1.00 0.00 C ATOM 366 O LEU A 27 -0.384 4.081 1.509 1.00 0.00 O ATOM 367 CB LEU A 27 -2.098 2.406 -0.855 1.00 0.00 C ATOM 368 CG LEU A 27 -0.795 2.703 -1.626 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.341 1.743 -1.266 1.00 0.00 C ATOM 370 CD2 LEU A 27 -1.055 2.575 -3.125 1.00 0.00 C ATOM 0 H LEU A 27 -3.996 1.961 0.623 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.177 1.812 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.445 1.408 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.866 3.108 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.491 3.713 -1.350 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.231 2.001 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.560 1.822 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.042 0.721 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.136 2.784 -3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.390 1.563 -3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.825 3.287 -3.423 1.00 0.00 H new ATOM 382 N GLN A 28 -2.452 4.865 1.177 1.00 0.00 N ATOM 383 CA GLN A 28 -2.171 6.229 1.665 1.00 0.00 C ATOM 384 C GLN A 28 -1.760 6.276 3.139 1.00 0.00 C ATOM 385 O GLN A 28 -0.946 7.109 3.545 1.00 0.00 O ATOM 386 CB GLN A 28 -3.414 7.101 1.441 1.00 0.00 C ATOM 387 CG GLN A 28 -3.482 7.501 -0.028 1.00 0.00 C ATOM 388 CD GLN A 28 -4.724 8.330 -0.345 1.00 0.00 C ATOM 389 OE1 GLN A 28 -4.748 9.547 -0.225 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.805 7.695 -0.740 1.00 0.00 N ATOM 0 H GLN A 28 -3.417 4.732 0.875 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.320 6.608 1.099 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.313 6.554 1.724 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.369 7.989 2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.591 8.072 -0.289 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.479 6.604 -0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.792 6.680 -0.842 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.657 8.217 -0.944 1.00 0.00 H new ATOM 399 N ALA A 29 -2.303 5.362 3.934 1.00 0.00 N ATOM 400 CA ALA A 29 -1.881 5.109 5.314 1.00 0.00 C ATOM 401 C ALA A 29 -0.485 4.451 5.396 1.00 0.00 C ATOM 402 O ALA A 29 0.302 4.799 6.280 1.00 0.00 O ATOM 403 CB ALA A 29 -2.961 4.273 6.012 1.00 0.00 C ATOM 0 H ALA A 29 -3.069 4.759 3.633 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.775 6.062 5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.660 4.077 7.041 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.904 4.820 6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.087 3.328 5.484 1.00 0.00 H new ATOM 409 N HIS A 30 -0.135 3.559 4.460 1.00 0.00 N ATOM 410 CA HIS A 30 1.196 2.936 4.388 1.00 0.00 C ATOM 411 C HIS A 30 2.285 3.901 3.888 1.00 0.00 C ATOM 412 O HIS A 30 3.398 3.870 4.407 1.00 0.00 O ATOM 413 CB HIS A 30 1.126 1.673 3.515 1.00 0.00 C ATOM 414 CG HIS A 30 2.486 1.068 3.271 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.180 0.241 4.122 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.312 1.350 2.219 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.398 0.026 3.602 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.546 0.698 2.436 1.00 0.00 N ATOM 0 H HIS A 30 -0.771 3.246 3.726 1.00 0.00 H new ATOM 0 HA HIS A 30 1.487 2.661 5.402 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.484 0.936 3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.664 1.920 2.559 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.829 -0.144 4.999 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.064 1.966 1.367 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.156 -0.598 4.052 1.00 0.00 H new ATOM 426 N LEU A 31 2.002 4.794 2.930 1.00 0.00 N ATOM 427 CA LEU A 31 2.994 5.750 2.399 1.00 0.00 C ATOM 428 C LEU A 31 3.626 6.628 3.499 1.00 0.00 C ATOM 429 O LEU A 31 4.809 6.967 3.419 1.00 0.00 O ATOM 430 CB LEU A 31 2.336 6.642 1.330 1.00 0.00 C ATOM 431 CG LEU A 31 2.017 5.957 -0.010 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.219 6.910 -0.902 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.274 5.549 -0.776 1.00 0.00 C ATOM 0 H LEU A 31 1.081 4.877 2.499 1.00 0.00 H new ATOM 0 HA LEU A 31 3.800 5.165 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.410 7.045 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.994 7.489 1.136 1.00 0.00 H new ATOM 0 HG LEU A 31 1.447 5.059 0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.996 6.420 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.287 7.180 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.805 7.810 -1.088 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.990 5.071 -1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.874 6.434 -0.988 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.856 4.851 -0.174 1.00 0.00 H new ATOM 445 N LYS A 32 2.872 6.931 4.566 1.00 0.00 N ATOM 446 CA LYS A 32 3.343 7.691 5.739 1.00 0.00 C ATOM 447 C LYS A 32 4.427 6.962 6.546 1.00 0.00 C ATOM 448 O LYS A 32 5.235 7.615 7.206 1.00 0.00 O ATOM 449 CB LYS A 32 2.147 8.057 6.636 1.00 0.00 C ATOM 450 CG LYS A 32 1.146 8.966 5.906 1.00 0.00 C ATOM 451 CD LYS A 32 -0.031 9.356 6.811 1.00 0.00 C ATOM 452 CE LYS A 32 -1.041 10.234 6.056 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.855 9.451 5.087 1.00 0.00 N ATOM 0 H LYS A 32 1.895 6.649 4.641 1.00 0.00 H new ATOM 0 HA LYS A 32 3.814 8.599 5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.643 7.146 6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.506 8.559 7.534 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.655 9.867 5.563 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.770 8.455 5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.527 8.457 7.176 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.340 9.892 7.685 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.702 10.722 6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.508 11.023 5.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.109 10.055 4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.304 8.636 4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.721 9.114 5.554 1.00 0.00 H new ATOM 467 N VAL A 33 4.517 5.630 6.447 1.00 0.00 N ATOM 468 CA VAL A 33 5.546 4.816 7.124 1.00 0.00 C ATOM 469 C VAL A 33 6.963 5.142 6.626 1.00 0.00 C ATOM 470 O VAL A 33 7.929 5.019 7.378 1.00 0.00 O ATOM 471 CB VAL A 33 5.201 3.310 6.997 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.920 2.566 5.861 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.482 2.561 8.298 1.00 0.00 C ATOM 0 H VAL A 33 3.870 5.075 5.887 1.00 0.00 H new ATOM 0 HA VAL A 33 5.543 5.071 8.184 1.00 0.00 H new ATOM 0 HB VAL A 33 4.137 3.314 6.760 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.611 1.521 5.857 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.663 3.024 4.906 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.998 2.625 6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.229 1.508 8.174 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.538 2.653 8.550 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.879 2.987 9.100 1.00 0.00 H new ATOM 483 N HIS A 34 7.085 5.633 5.387 1.00 0.00 N ATOM 484 CA HIS A 34 8.351 6.024 4.755 1.00 0.00 C ATOM 485 C HIS A 34 8.825 7.447 5.125 1.00 0.00 C ATOM 486 O HIS A 34 9.916 7.856 4.722 1.00 0.00 O ATOM 487 CB HIS A 34 8.238 5.797 3.240 1.00 0.00 C ATOM 488 CG HIS A 34 8.010 4.345 2.890 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.886 3.317 3.147 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.892 3.792 2.322 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.324 2.168 2.757 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.098 2.395 2.226 1.00 0.00 N ATOM 0 H HIS A 34 6.280 5.774 4.777 1.00 0.00 H new ATOM 0 HA HIS A 34 9.141 5.387 5.152 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.417 6.396 2.846 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.149 6.146 2.754 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.010 4.328 2.004 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.783 1.195 2.852 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.457 1.703 1.838 1.00 0.00 H new