USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 -116:sc= 0.549 USER MOD Set 1.2: A 14 THR OG1 : rot -160:sc= 0 USER MOD Set 1.3: A 17 CYS SG : rot -146:sc= 0.665 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.217 K(o=2.1,f=-4.5!) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.679 K(o=2.1,f=-4.4!) USER MOD Single : A 11 LYS NZ :NH3+ 173: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= -0.0413 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.447 -5.243 -7.429 1.00 0.00 N ATOM 88 CA LEU A 9 -3.852 -4.587 -6.256 1.00 0.00 C ATOM 89 C LEU A 9 -2.962 -3.392 -6.642 1.00 0.00 C ATOM 90 O LEU A 9 -2.243 -3.414 -7.644 1.00 0.00 O ATOM 91 CB LEU A 9 -3.052 -5.608 -5.418 1.00 0.00 C ATOM 92 CG LEU A 9 -3.888 -6.428 -4.418 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.942 -7.323 -5.071 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.969 -7.311 -3.575 1.00 0.00 C ATOM 0 HA LEU A 9 -4.672 -4.194 -5.655 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.547 -6.296 -6.096 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.276 -5.075 -4.869 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.417 -5.695 -3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.487 -7.866 -4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.638 -6.708 -5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.453 -8.033 -5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.566 -7.889 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.419 -7.990 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.265 -6.685 -3.027 1.00 0.00 H new ATOM 106 N LEU A 10 -2.978 -2.363 -5.794 1.00 0.00 N ATOM 107 CA LEU A 10 -2.055 -1.227 -5.813 1.00 0.00 C ATOM 108 C LEU A 10 -0.739 -1.634 -5.124 1.00 0.00 C ATOM 109 O LEU A 10 -0.752 -2.495 -4.239 1.00 0.00 O ATOM 110 CB LEU A 10 -2.688 -0.026 -5.082 1.00 0.00 C ATOM 111 CG LEU A 10 -4.112 0.371 -5.516 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.607 1.519 -4.635 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.163 0.821 -6.977 1.00 0.00 C ATOM 0 H LEU A 10 -3.664 -2.295 -5.042 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.849 -0.939 -6.844 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.706 -0.247 -4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.037 0.838 -5.218 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.746 -0.509 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.615 1.803 -4.939 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.619 1.199 -3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.941 2.375 -4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.186 1.091 -7.239 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.513 1.685 -7.114 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.826 0.008 -7.620 1.00 0.00 H new ATOM 125 N LYS A 11 0.385 -1.001 -5.484 1.00 0.00 N ATOM 126 CA LYS A 11 1.705 -1.241 -4.871 1.00 0.00 C ATOM 127 C LYS A 11 2.374 0.034 -4.353 1.00 0.00 C ATOM 128 O LYS A 11 2.181 1.123 -4.901 1.00 0.00 O ATOM 129 CB LYS A 11 2.639 -1.977 -5.847 1.00 0.00 C ATOM 130 CG LYS A 11 2.157 -3.402 -6.165 1.00 0.00 C ATOM 131 CD LYS A 11 3.267 -4.306 -6.726 1.00 0.00 C ATOM 132 CE LYS A 11 4.318 -4.649 -5.658 1.00 0.00 C ATOM 133 NZ LYS A 11 5.361 -5.568 -6.179 1.00 0.00 N ATOM 0 H LYS A 11 0.407 -0.296 -6.221 1.00 0.00 H new ATOM 0 HA LYS A 11 1.522 -1.873 -4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.713 -1.407 -6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.641 -2.023 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.754 -3.853 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.341 -3.350 -6.886 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.827 -5.226 -7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.751 -3.808 -7.566 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.788 -3.731 -5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.827 -5.108 -4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.112 -5.680 -5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.936 -6.495 -6.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.767 -5.174 -7.052 1.00 0.00 H new ATOM 147 N CYS A 12 3.201 -0.135 -3.323 1.00 0.00 N ATOM 148 CA CYS A 12 4.059 0.897 -2.748 1.00 0.00 C ATOM 149 C CYS A 12 5.199 1.293 -3.728 1.00 0.00 C ATOM 150 O CYS A 12 5.841 0.403 -4.302 1.00 0.00 O ATOM 151 CB CYS A 12 4.577 0.330 -1.426 1.00 0.00 C ATOM 152 SG CYS A 12 5.444 1.602 -0.464 1.00 0.00 S ATOM 0 H CYS A 12 3.295 -1.032 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 12 3.514 1.823 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.744 -0.065 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.251 -0.503 -1.624 1.00 0.00 H new ATOM 0 HG CYS A 12 6.694 1.271 -0.334 1.00 0.00 H new ATOM 157 N PRO A 13 5.468 2.598 -3.949 1.00 0.00 N ATOM 158 CA PRO A 13 6.472 3.083 -4.900 1.00 0.00 C ATOM 159 C PRO A 13 7.903 3.144 -4.327 1.00 0.00 C ATOM 160 O PRO A 13 8.846 3.414 -5.075 1.00 0.00 O ATOM 161 CB PRO A 13 5.971 4.476 -5.294 1.00 0.00 C ATOM 162 CG PRO A 13 5.340 4.986 -4.000 1.00 0.00 C ATOM 163 CD PRO A 13 4.716 3.721 -3.412 1.00 0.00 C ATOM 0 HA PRO A 13 6.565 2.400 -5.744 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.785 5.119 -5.628 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.246 4.430 -6.107 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.083 5.420 -3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.592 5.756 -4.190 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.765 3.735 -2.323 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.663 3.647 -3.683 1.00 0.00 H new ATOM 171 N THR A 14 8.087 2.926 -3.019 1.00 0.00 N ATOM 172 CA THR A 14 9.393 3.044 -2.343 1.00 0.00 C ATOM 173 C THR A 14 10.327 1.890 -2.735 1.00 0.00 C ATOM 174 O THR A 14 9.926 0.727 -2.735 1.00 0.00 O ATOM 175 CB THR A 14 9.211 3.135 -0.816 1.00 0.00 C ATOM 176 OG1 THR A 14 8.454 4.285 -0.497 1.00 0.00 O ATOM 177 CG2 THR A 14 10.527 3.264 -0.047 1.00 0.00 C ATOM 0 H THR A 14 7.329 2.660 -2.391 1.00 0.00 H new ATOM 0 HA THR A 14 9.866 3.968 -2.675 1.00 0.00 H new ATOM 0 HB THR A 14 8.721 2.206 -0.525 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.600 4.522 0.443 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.320 3.323 1.021 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.153 2.394 -0.248 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.048 4.167 -0.366 1.00 0.00 H new ATOM 185 N ASP A 15 11.588 2.188 -3.066 1.00 0.00 N ATOM 186 CA ASP A 15 12.532 1.214 -3.649 1.00 0.00 C ATOM 187 C ASP A 15 13.012 0.120 -2.669 1.00 0.00 C ATOM 188 O ASP A 15 13.363 -0.982 -3.095 1.00 0.00 O ATOM 189 CB ASP A 15 13.716 1.960 -4.283 1.00 0.00 C ATOM 190 CG ASP A 15 14.647 2.610 -3.243 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.296 3.689 -2.711 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.730 2.045 -2.959 1.00 0.00 O ATOM 0 H ASP A 15 11.990 3.117 -2.938 1.00 0.00 H new ATOM 0 HA ASP A 15 11.982 0.670 -4.416 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.292 1.264 -4.893 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.335 2.731 -4.953 1.00 0.00 H new ATOM 197 N GLY A 16 12.981 0.396 -1.359 1.00 0.00 N ATOM 198 CA GLY A 16 13.248 -0.572 -0.285 1.00 0.00 C ATOM 199 C GLY A 16 12.022 -1.382 0.174 1.00 0.00 C ATOM 200 O GLY A 16 12.098 -2.073 1.193 1.00 0.00 O ATOM 0 H GLY A 16 12.763 1.328 -1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 16 14.018 -1.265 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.655 -0.038 0.573 1.00 0.00 H new ATOM 204 N CYS A 17 10.895 -1.271 -0.537 1.00 0.00 N ATOM 205 CA CYS A 17 9.573 -1.777 -0.168 1.00 0.00 C ATOM 206 C CYS A 17 8.936 -2.618 -1.301 1.00 0.00 C ATOM 207 O CYS A 17 9.307 -2.511 -2.474 1.00 0.00 O ATOM 208 CB CYS A 17 8.749 -0.547 0.229 1.00 0.00 C ATOM 209 SG CYS A 17 7.253 -1.014 1.147 1.00 0.00 S ATOM 0 H CYS A 17 10.883 -0.796 -1.440 1.00 0.00 H new ATOM 0 HA CYS A 17 9.625 -2.475 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.359 0.119 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.469 0.009 -0.666 1.00 0.00 H new ATOM 0 HG CYS A 17 6.292 -0.186 0.861 1.00 0.00 H new ATOM 214 N ASP A 18 7.985 -3.478 -0.936 1.00 0.00 N ATOM 215 CA ASP A 18 7.256 -4.386 -1.845 1.00 0.00 C ATOM 216 C ASP A 18 5.780 -4.598 -1.427 1.00 0.00 C ATOM 217 O ASP A 18 5.117 -5.540 -1.866 1.00 0.00 O ATOM 218 CB ASP A 18 8.036 -5.711 -1.963 1.00 0.00 C ATOM 219 CG ASP A 18 7.548 -6.609 -3.116 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.277 -6.093 -4.227 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.479 -7.849 -2.928 1.00 0.00 O ATOM 0 H ASP A 18 7.684 -3.571 0.034 1.00 0.00 H new ATOM 0 HA ASP A 18 7.200 -3.922 -2.830 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.093 -5.490 -2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.950 -6.259 -1.025 1.00 0.00 H new ATOM 226 N TYR A 19 5.256 -3.728 -0.556 1.00 0.00 N ATOM 227 CA TYR A 19 3.881 -3.780 -0.047 1.00 0.00 C ATOM 228 C TYR A 19 2.828 -3.615 -1.159 1.00 0.00 C ATOM 229 O TYR A 19 3.009 -2.835 -2.101 1.00 0.00 O ATOM 230 CB TYR A 19 3.729 -2.703 1.036 1.00 0.00 C ATOM 231 CG TYR A 19 2.313 -2.474 1.543 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.829 -3.228 2.629 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.482 -1.502 0.943 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.529 -3.007 3.127 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.189 -1.269 1.447 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.293 -2.020 2.538 1.00 0.00 C ATOM 237 OH TYR A 19 -1.547 -1.788 3.016 1.00 0.00 O ATOM 0 H TYR A 19 5.791 -2.947 -0.176 1.00 0.00 H new ATOM 0 HA TYR A 19 3.700 -4.767 0.378 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.359 -2.974 1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.111 -1.761 0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.457 -3.980 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.840 -0.936 0.095 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.162 -3.591 3.958 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.436 -0.512 0.996 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.970 -1.075 2.493 1.00 0.00 H new ATOM 247 N SER A 20 1.705 -4.324 -1.019 1.00 0.00 N ATOM 248 CA SER A 20 0.542 -4.248 -1.912 1.00 0.00 C ATOM 249 C SER A 20 -0.795 -4.336 -1.164 1.00 0.00 C ATOM 250 O SER A 20 -0.894 -4.941 -0.092 1.00 0.00 O ATOM 251 CB SER A 20 0.612 -5.328 -3.000 1.00 0.00 C ATOM 252 OG SER A 20 0.584 -6.633 -2.441 1.00 0.00 O ATOM 0 H SER A 20 1.574 -4.989 -0.257 1.00 0.00 H new ATOM 0 HA SER A 20 0.583 -3.264 -2.380 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.225 -5.208 -3.688 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.524 -5.200 -3.583 1.00 0.00 H new ATOM 0 HG SER A 20 0.628 -7.298 -3.160 1.00 0.00 H new ATOM 258 N THR A 21 -1.835 -3.713 -1.728 1.00 0.00 N ATOM 259 CA THR A 21 -3.198 -3.673 -1.163 1.00 0.00 C ATOM 260 C THR A 21 -4.252 -3.330 -2.228 1.00 0.00 C ATOM 261 O THR A 21 -3.951 -2.572 -3.152 1.00 0.00 O ATOM 262 CB THR A 21 -3.270 -2.657 -0.010 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.582 -2.569 0.499 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.858 -1.238 -0.394 1.00 0.00 C ATOM 0 H THR A 21 -1.756 -3.209 -2.611 1.00 0.00 H new ATOM 0 HA THR A 21 -3.420 -4.670 -0.783 1.00 0.00 H new ATOM 0 HB THR A 21 -2.563 -3.039 0.727 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.549 -2.340 1.451 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.938 -0.588 0.477 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.828 -1.242 -0.750 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.513 -0.870 -1.183 1.00 0.00 H new ATOM 272 N PRO A 22 -5.494 -3.845 -2.140 1.00 0.00 N ATOM 273 CA PRO A 22 -6.577 -3.453 -3.044 1.00 0.00 C ATOM 274 C PRO A 22 -7.185 -2.070 -2.721 1.00 0.00 C ATOM 275 O PRO A 22 -8.012 -1.583 -3.494 1.00 0.00 O ATOM 276 CB PRO A 22 -7.607 -4.580 -2.918 1.00 0.00 C ATOM 277 CG PRO A 22 -7.448 -5.037 -1.469 1.00 0.00 C ATOM 278 CD PRO A 22 -5.945 -4.895 -1.235 1.00 0.00 C ATOM 0 HA PRO A 22 -6.211 -3.332 -4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.618 -4.226 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.406 -5.389 -3.620 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.025 -4.417 -0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.784 -6.064 -1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.735 -4.633 -0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.428 -5.833 -1.438 1.00 0.00 H new ATOM 286 N ASP A 23 -6.809 -1.429 -1.604 1.00 0.00 N ATOM 287 CA ASP A 23 -7.434 -0.195 -1.104 1.00 0.00 C ATOM 288 C ASP A 23 -6.485 1.023 -1.117 1.00 0.00 C ATOM 289 O ASP A 23 -5.379 0.976 -0.568 1.00 0.00 O ATOM 290 CB ASP A 23 -7.949 -0.442 0.319 1.00 0.00 C ATOM 291 CG ASP A 23 -8.910 0.661 0.762 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.410 1.727 1.178 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.146 0.468 0.672 1.00 0.00 O ATOM 0 H ASP A 23 -6.047 -1.760 -1.012 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.254 0.051 -1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.455 -1.407 0.363 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.107 -0.492 1.009 1.00 0.00 H new ATOM 298 N LYS A 24 -6.931 2.154 -1.683 1.00 0.00 N ATOM 299 CA LYS A 24 -6.126 3.389 -1.760 1.00 0.00 C ATOM 300 C LYS A 24 -5.887 4.066 -0.402 1.00 0.00 C ATOM 301 O LYS A 24 -4.827 4.657 -0.203 1.00 0.00 O ATOM 302 CB LYS A 24 -6.729 4.362 -2.788 1.00 0.00 C ATOM 303 CG LYS A 24 -8.091 4.958 -2.388 1.00 0.00 C ATOM 304 CD LYS A 24 -8.596 5.918 -3.471 1.00 0.00 C ATOM 305 CE LYS A 24 -9.943 6.519 -3.060 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.478 7.440 -4.095 1.00 0.00 N ATOM 0 H LYS A 24 -7.858 2.242 -2.100 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.135 3.089 -2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.025 5.178 -2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.841 3.841 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.815 4.157 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.999 5.487 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.868 6.714 -3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.700 5.387 -4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.659 5.717 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.828 7.058 -2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.391 7.825 -3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.807 8.220 -4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.612 6.921 -4.986 1.00 0.00 H new ATOM 320 N TYR A 25 -6.814 3.952 0.548 1.00 0.00 N ATOM 321 CA TYR A 25 -6.667 4.516 1.893 1.00 0.00 C ATOM 322 C TYR A 25 -5.756 3.640 2.766 1.00 0.00 C ATOM 323 O TYR A 25 -4.945 4.175 3.527 1.00 0.00 O ATOM 324 CB TYR A 25 -8.042 4.728 2.542 1.00 0.00 C ATOM 325 CG TYR A 25 -9.054 5.469 1.682 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.868 6.834 1.386 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.188 4.794 1.187 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.826 7.528 0.621 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.151 5.485 0.425 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.978 6.860 0.151 1.00 0.00 C ATOM 331 OH TYR A 25 -11.900 7.539 -0.585 1.00 0.00 O ATOM 0 H TYR A 25 -7.697 3.461 0.406 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.186 5.490 1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.456 3.755 2.806 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.906 5.279 3.472 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.990 7.349 1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.319 3.742 1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.679 8.573 0.393 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.020 4.964 0.051 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.631 6.935 -0.831 1.00 0.00 H new ATOM 341 N LYS A 26 -5.800 2.307 2.602 1.00 0.00 N ATOM 342 CA LYS A 26 -4.813 1.396 3.221 1.00 0.00 C ATOM 343 C LYS A 26 -3.399 1.666 2.691 1.00 0.00 C ATOM 344 O LYS A 26 -2.450 1.678 3.474 1.00 0.00 O ATOM 345 CB LYS A 26 -5.190 -0.077 3.005 1.00 0.00 C ATOM 346 CG LYS A 26 -6.539 -0.468 3.635 1.00 0.00 C ATOM 347 CD LYS A 26 -6.806 -1.975 3.510 1.00 0.00 C ATOM 348 CE LYS A 26 -8.176 -2.315 4.108 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.460 -3.773 4.033 1.00 0.00 N ATOM 0 H LYS A 26 -6.510 1.832 2.045 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.824 1.594 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.226 -0.281 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.407 -0.709 3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.546 -0.183 4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.342 0.086 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.773 -2.273 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.026 -2.535 4.025 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.210 -1.990 5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.952 -1.765 3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.394 -3.966 4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.452 -4.078 3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.733 -4.296 4.561 1.00 0.00 H new ATOM 363 N LEU A 27 -3.258 1.972 1.394 1.00 0.00 N ATOM 364 CA LEU A 27 -1.979 2.389 0.809 1.00 0.00 C ATOM 365 C LEU A 27 -1.505 3.735 1.373 1.00 0.00 C ATOM 366 O LEU A 27 -0.355 3.827 1.780 1.00 0.00 O ATOM 367 CB LEU A 27 -2.078 2.415 -0.724 1.00 0.00 C ATOM 368 CG LEU A 27 -0.750 2.748 -1.436 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.377 1.766 -1.106 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.966 2.718 -2.948 1.00 0.00 C ATOM 0 H LEU A 27 -4.026 1.937 0.724 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.223 1.655 1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.430 1.444 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.829 3.149 -1.016 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.451 3.735 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.282 2.058 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.568 1.779 -0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.085 0.761 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.030 2.953 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.301 1.725 -3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.721 3.454 -3.222 1.00 0.00 H new ATOM 382 N GLN A 28 -2.363 4.753 1.483 1.00 0.00 N ATOM 383 CA GLN A 28 -2.013 6.038 2.123 1.00 0.00 C ATOM 384 C GLN A 28 -1.508 5.858 3.564 1.00 0.00 C ATOM 385 O GLN A 28 -0.475 6.409 3.949 1.00 0.00 O ATOM 386 CB GLN A 28 -3.240 6.962 2.113 1.00 0.00 C ATOM 387 CG GLN A 28 -3.449 7.569 0.723 1.00 0.00 C ATOM 388 CD GLN A 28 -4.717 8.415 0.597 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.521 8.561 1.509 1.00 0.00 O ATOM 390 NE2 GLN A 28 -4.952 9.012 -0.553 1.00 0.00 N ATOM 0 H GLN A 28 -3.321 4.716 1.133 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.199 6.482 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.127 6.400 2.407 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.109 7.757 2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.586 8.187 0.474 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.487 6.764 -0.011 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.296 8.905 -1.327 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.790 9.582 -0.670 1.00 0.00 H new ATOM 399 N ALA A 29 -2.194 5.008 4.328 1.00 0.00 N ATOM 400 CA ALA A 29 -1.802 4.601 5.679 1.00 0.00 C ATOM 401 C ALA A 29 -0.477 3.797 5.743 1.00 0.00 C ATOM 402 O ALA A 29 0.115 3.685 6.817 1.00 0.00 O ATOM 403 CB ALA A 29 -2.968 3.830 6.311 1.00 0.00 C ATOM 0 H ALA A 29 -3.061 4.571 4.017 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.591 5.505 6.250 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.694 3.518 7.319 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.847 4.473 6.356 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.192 2.950 5.708 1.00 0.00 H new ATOM 409 N HIS A 30 0.016 3.278 4.613 1.00 0.00 N ATOM 410 CA HIS A 30 1.347 2.677 4.459 1.00 0.00 C ATOM 411 C HIS A 30 2.391 3.649 3.859 1.00 0.00 C ATOM 412 O HIS A 30 3.567 3.569 4.201 1.00 0.00 O ATOM 413 CB HIS A 30 1.182 1.397 3.629 1.00 0.00 C ATOM 414 CG HIS A 30 2.499 0.733 3.364 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.210 -0.048 4.242 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.282 0.940 2.266 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.405 -0.309 3.696 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.510 0.289 2.485 1.00 0.00 N ATOM 0 H HIS A 30 -0.522 3.264 3.746 1.00 0.00 H new ATOM 0 HA HIS A 30 1.752 2.435 5.442 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.525 0.705 4.155 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.699 1.637 2.682 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.884 -0.373 5.152 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.008 1.503 1.386 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.175 -0.911 4.156 1.00 0.00 H new ATOM 426 N LEU A 31 2.012 4.612 3.014 1.00 0.00 N ATOM 427 CA LEU A 31 2.934 5.624 2.471 1.00 0.00 C ATOM 428 C LEU A 31 3.477 6.556 3.567 1.00 0.00 C ATOM 429 O LEU A 31 4.654 6.928 3.535 1.00 0.00 O ATOM 430 CB LEU A 31 2.232 6.439 1.370 1.00 0.00 C ATOM 431 CG LEU A 31 1.915 5.675 0.071 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.052 6.544 -0.845 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.171 5.285 -0.701 1.00 0.00 C ATOM 0 H LEU A 31 1.053 4.715 2.683 1.00 0.00 H new ATOM 0 HA LEU A 31 3.788 5.099 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.300 6.833 1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.859 7.295 1.122 1.00 0.00 H new ATOM 0 HG LEU A 31 1.392 4.765 0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.831 5.998 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.120 6.793 -0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.589 7.461 -1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.889 4.749 -1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.727 6.183 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.796 4.643 -0.079 1.00 0.00 H new ATOM 445 N LYS A 32 2.665 6.875 4.588 1.00 0.00 N ATOM 446 CA LYS A 32 3.090 7.696 5.742 1.00 0.00 C ATOM 447 C LYS A 32 4.243 7.078 6.553 1.00 0.00 C ATOM 448 O LYS A 32 5.020 7.805 7.170 1.00 0.00 O ATOM 449 CB LYS A 32 1.881 8.052 6.627 1.00 0.00 C ATOM 450 CG LYS A 32 1.280 6.856 7.381 1.00 0.00 C ATOM 451 CD LYS A 32 0.098 7.292 8.258 1.00 0.00 C ATOM 452 CE LYS A 32 -0.409 6.110 9.096 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.534 6.510 9.982 1.00 0.00 N ATOM 0 H LYS A 32 1.692 6.572 4.640 1.00 0.00 H new ATOM 0 HA LYS A 32 3.501 8.619 5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.185 8.808 7.351 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.108 8.500 6.003 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.948 6.102 6.667 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.046 6.392 8.002 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.404 8.107 8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.708 7.674 7.631 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.734 5.307 8.434 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.408 5.715 9.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.851 5.687 10.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.216 7.259 10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.322 6.864 9.404 1.00 0.00 H new ATOM 467 N VAL A 33 4.404 5.753 6.490 1.00 0.00 N ATOM 468 CA VAL A 33 5.490 4.976 7.115 1.00 0.00 C ATOM 469 C VAL A 33 6.863 5.363 6.541 1.00 0.00 C ATOM 470 O VAL A 33 7.864 5.342 7.257 1.00 0.00 O ATOM 471 CB VAL A 33 5.220 3.472 6.882 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.195 2.538 7.584 1.00 0.00 C ATOM 473 CG2 VAL A 33 3.825 3.036 7.358 1.00 0.00 C ATOM 0 H VAL A 33 3.751 5.160 5.978 1.00 0.00 H new ATOM 0 HA VAL A 33 5.511 5.195 8.183 1.00 0.00 H new ATOM 0 HB VAL A 33 5.328 3.383 5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.930 1.504 7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.207 2.736 7.231 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.148 2.705 8.660 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.692 1.971 7.169 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.728 3.230 8.426 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.064 3.598 6.817 1.00 0.00 H new ATOM 483 N HIS A 34 6.911 5.758 5.262 1.00 0.00 N ATOM 484 CA HIS A 34 8.145 6.089 4.536 1.00 0.00 C ATOM 485 C HIS A 34 8.520 7.580 4.589 1.00 0.00 C ATOM 486 O HIS A 34 9.705 7.913 4.517 1.00 0.00 O ATOM 487 CB HIS A 34 7.994 5.611 3.085 1.00 0.00 C ATOM 488 CG HIS A 34 7.763 4.125 2.967 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.595 3.139 3.448 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.696 3.505 2.379 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.052 1.949 3.161 1.00 0.00 C ATOM 492 NE2 HIS A 34 6.895 2.109 2.478 1.00 0.00 N ATOM 0 H HIS A 34 6.073 5.859 4.689 1.00 0.00 H new ATOM 0 HA HIS A 34 8.969 5.575 5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.161 6.139 2.621 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.891 5.878 2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.850 3.995 1.920 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.478 0.995 3.436 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.291 1.374 2.110 1.00 0.00 H new