USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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 -110:sc= 0.582 USER MOD Set 1.2: A 14 THR OG1 : rot -160:sc= 0 USER MOD Set 1.3: A 17 CYS SG : rot -140:sc= 0.721 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.301 K(o=2.1,f=-4.6) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.509 K(o=2.1,f=-3.4) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 1.23 (180deg=1.17) 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 140:sc= 0.0626 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+ -165:sc= 1.17 (180deg=0.98) USER MOD Single : A 28 GLN : amide:sc= 0.728 K(o=0.73,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 156:sc= 0.97 (180deg=0.574) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.539 -5.157 -7.303 1.00 0.00 N ATOM 88 CA LEU A 9 -3.864 -4.524 -6.169 1.00 0.00 C ATOM 89 C LEU A 9 -2.991 -3.334 -6.604 1.00 0.00 C ATOM 90 O LEU A 9 -2.361 -3.348 -7.665 1.00 0.00 O ATOM 91 CB LEU A 9 -3.024 -5.562 -5.396 1.00 0.00 C ATOM 92 CG LEU A 9 -3.824 -6.432 -4.410 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.809 -7.397 -5.072 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.868 -7.251 -3.545 1.00 0.00 C ATOM 0 HA LEU A 9 -4.636 -4.130 -5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.527 -6.214 -6.114 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.242 -5.039 -4.846 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.410 -5.729 -3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.329 -7.970 -4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.535 -6.832 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.266 -8.078 -5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.441 -7.864 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.262 -7.895 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.218 -6.579 -2.985 1.00 0.00 H new ATOM 106 N LEU A 10 -2.928 -2.327 -5.737 1.00 0.00 N ATOM 107 CA LEU A 10 -1.993 -1.202 -5.786 1.00 0.00 C ATOM 108 C LEU A 10 -0.705 -1.603 -5.044 1.00 0.00 C ATOM 109 O LEU A 10 -0.767 -2.412 -4.112 1.00 0.00 O ATOM 110 CB LEU A 10 -2.630 0.031 -5.114 1.00 0.00 C ATOM 111 CG LEU A 10 -4.055 0.406 -5.566 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.559 1.581 -4.728 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.105 0.801 -7.041 1.00 0.00 C ATOM 0 H LEU A 10 -3.560 -2.269 -4.939 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.759 -0.952 -6.821 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.648 -0.139 -4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.980 0.888 -5.290 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.685 -0.473 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.567 1.849 -5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.573 1.298 -3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.897 2.436 -4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.129 1.057 -7.315 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.458 1.662 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.764 -0.034 -7.653 1.00 0.00 H new ATOM 125 N LYS A 11 0.450 -1.027 -5.408 1.00 0.00 N ATOM 126 CA LYS A 11 1.738 -1.270 -4.731 1.00 0.00 C ATOM 127 C LYS A 11 2.433 0.012 -4.270 1.00 0.00 C ATOM 128 O LYS A 11 2.280 1.076 -4.878 1.00 0.00 O ATOM 129 CB LYS A 11 2.680 -2.103 -5.616 1.00 0.00 C ATOM 130 CG LYS A 11 2.130 -3.497 -5.962 1.00 0.00 C ATOM 131 CD LYS A 11 3.223 -4.577 -6.022 1.00 0.00 C ATOM 132 CE LYS A 11 4.320 -4.262 -7.051 1.00 0.00 C ATOM 133 NZ LYS A 11 5.388 -5.292 -7.030 1.00 0.00 N ATOM 0 H LYS A 11 0.520 -0.373 -6.188 1.00 0.00 H new ATOM 0 HA LYS A 11 1.500 -1.836 -3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.872 -1.558 -6.540 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.637 -2.216 -5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.386 -3.782 -5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.619 -3.451 -6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.676 -4.683 -5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.766 -5.536 -6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.882 -4.208 -8.048 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.751 -3.283 -6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.163 -5.002 -7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.751 -5.396 -6.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.000 -6.201 -7.354 1.00 0.00 H new ATOM 147 N CYS A 12 3.234 -0.122 -3.215 1.00 0.00 N ATOM 148 CA CYS A 12 4.105 0.917 -2.676 1.00 0.00 C ATOM 149 C CYS A 12 5.264 1.253 -3.658 1.00 0.00 C ATOM 150 O CYS A 12 5.898 0.327 -4.183 1.00 0.00 O ATOM 151 CB CYS A 12 4.600 0.400 -1.324 1.00 0.00 C ATOM 152 SG CYS A 12 5.516 1.692 -0.440 1.00 0.00 S ATOM 0 H CYS A 12 3.295 -0.995 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 12 3.573 1.859 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.753 0.072 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.241 -0.469 -1.474 1.00 0.00 H new ATOM 0 HG CYS A 12 6.778 1.381 -0.402 1.00 0.00 H new ATOM 157 N PRO A 13 5.554 2.541 -3.935 1.00 0.00 N ATOM 158 CA PRO A 13 6.567 2.965 -4.902 1.00 0.00 C ATOM 159 C PRO A 13 7.985 3.091 -4.311 1.00 0.00 C ATOM 160 O PRO A 13 8.947 3.254 -5.069 1.00 0.00 O ATOM 161 CB PRO A 13 6.058 4.320 -5.402 1.00 0.00 C ATOM 162 CG PRO A 13 5.418 4.921 -4.151 1.00 0.00 C ATOM 163 CD PRO A 13 4.808 3.700 -3.464 1.00 0.00 C ATOM 0 HA PRO A 13 6.682 2.221 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.869 4.942 -5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.337 4.208 -6.212 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.154 5.416 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.661 5.665 -4.401 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.877 3.791 -2.380 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.750 3.606 -3.709 1.00 0.00 H new ATOM 171 N THR A 14 8.139 3.062 -2.983 1.00 0.00 N ATOM 172 CA THR A 14 9.410 3.362 -2.294 1.00 0.00 C ATOM 173 C THR A 14 10.471 2.274 -2.522 1.00 0.00 C ATOM 174 O THR A 14 10.163 1.081 -2.561 1.00 0.00 O ATOM 175 CB THR A 14 9.170 3.593 -0.790 1.00 0.00 C ATOM 176 OG1 THR A 14 8.169 4.575 -0.606 1.00 0.00 O ATOM 177 CG2 THR A 14 10.409 4.088 -0.039 1.00 0.00 C ATOM 0 H THR A 14 7.379 2.827 -2.344 1.00 0.00 H new ATOM 0 HA THR A 14 9.803 4.280 -2.730 1.00 0.00 H new ATOM 0 HB THR A 14 8.882 2.620 -0.391 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.237 4.946 0.299 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.164 4.228 1.014 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.208 3.353 -0.131 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.738 5.036 -0.465 1.00 0.00 H new ATOM 185 N ASP A 15 11.740 2.673 -2.661 1.00 0.00 N ATOM 186 CA ASP A 15 12.865 1.752 -2.880 1.00 0.00 C ATOM 187 C ASP A 15 13.038 0.748 -1.721 1.00 0.00 C ATOM 188 O ASP A 15 12.985 1.116 -0.543 1.00 0.00 O ATOM 189 CB ASP A 15 14.149 2.560 -3.116 1.00 0.00 C ATOM 190 CG ASP A 15 15.359 1.654 -3.402 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.290 0.840 -4.356 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.379 1.749 -2.679 1.00 0.00 O ATOM 0 H ASP A 15 12.020 3.653 -2.625 1.00 0.00 H new ATOM 0 HA ASP A 15 12.647 1.156 -3.766 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.000 3.240 -3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.356 3.175 -2.240 1.00 0.00 H new ATOM 197 N GLY A 16 13.236 -0.532 -2.057 1.00 0.00 N ATOM 198 CA GLY A 16 13.343 -1.643 -1.096 1.00 0.00 C ATOM 199 C GLY A 16 12.012 -2.120 -0.484 1.00 0.00 C ATOM 200 O GLY A 16 12.012 -3.104 0.260 1.00 0.00 O ATOM 0 H GLY A 16 13.329 -0.834 -3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.817 -2.488 -1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.006 -1.338 -0.287 1.00 0.00 H new ATOM 204 N CYS A 17 10.889 -1.464 -0.801 1.00 0.00 N ATOM 205 CA CYS A 17 9.535 -1.823 -0.375 1.00 0.00 C ATOM 206 C CYS A 17 8.776 -2.571 -1.494 1.00 0.00 C ATOM 207 O CYS A 17 8.986 -2.327 -2.687 1.00 0.00 O ATOM 208 CB CYS A 17 8.836 -0.538 0.087 1.00 0.00 C ATOM 209 SG CYS A 17 7.388 -0.931 1.114 1.00 0.00 S ATOM 0 H CYS A 17 10.903 -0.630 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 17 9.561 -2.523 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.534 0.078 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.526 0.046 -0.780 1.00 0.00 H new ATOM 0 HG CYS A 17 6.414 -0.122 0.819 1.00 0.00 H new ATOM 214 N ASP A 18 7.896 -3.496 -1.105 1.00 0.00 N ATOM 215 CA ASP A 18 7.042 -4.288 -2.008 1.00 0.00 C ATOM 216 C ASP A 18 5.642 -4.561 -1.409 1.00 0.00 C ATOM 217 O ASP A 18 4.972 -5.539 -1.749 1.00 0.00 O ATOM 218 CB ASP A 18 7.783 -5.572 -2.430 1.00 0.00 C ATOM 219 CG ASP A 18 7.123 -6.292 -3.623 1.00 0.00 C ATOM 220 OD1 ASP A 18 6.714 -5.618 -4.601 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.065 -7.545 -3.616 1.00 0.00 O ATOM 0 H ASP A 18 7.750 -3.726 -0.122 1.00 0.00 H new ATOM 0 HA ASP A 18 6.850 -3.703 -2.908 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.811 -5.321 -2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.826 -6.254 -1.581 1.00 0.00 H new ATOM 226 N TYR A 19 5.195 -3.696 -0.490 1.00 0.00 N ATOM 227 CA TYR A 19 3.847 -3.723 0.084 1.00 0.00 C ATOM 228 C TYR A 19 2.768 -3.548 -1.001 1.00 0.00 C ATOM 229 O TYR A 19 2.934 -2.757 -1.937 1.00 0.00 O ATOM 230 CB TYR A 19 3.745 -2.626 1.154 1.00 0.00 C ATOM 231 CG TYR A 19 2.343 -2.380 1.684 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.497 -1.454 1.040 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.877 -3.091 2.808 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.194 -1.234 1.521 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.571 -2.873 3.290 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.276 -1.943 2.645 1.00 0.00 C ATOM 237 OH TYR A 19 -1.541 -1.729 3.101 1.00 0.00 O ATOM 0 H TYR A 19 5.774 -2.943 -0.118 1.00 0.00 H new ATOM 0 HA TYR A 19 3.671 -4.696 0.543 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.392 -2.892 1.990 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.129 -1.695 0.737 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.851 -0.912 0.175 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.522 -3.804 3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.449 -0.520 1.028 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.217 -3.417 4.153 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.708 -2.298 3.882 1.00 0.00 H new ATOM 247 N SER A 20 1.646 -4.259 -0.854 1.00 0.00 N ATOM 248 CA SER A 20 0.496 -4.197 -1.766 1.00 0.00 C ATOM 249 C SER A 20 -0.859 -4.300 -1.052 1.00 0.00 C ATOM 250 O SER A 20 -0.984 -4.917 0.009 1.00 0.00 O ATOM 251 CB SER A 20 0.609 -5.277 -2.851 1.00 0.00 C ATOM 252 OG SER A 20 0.605 -6.583 -2.293 1.00 0.00 O ATOM 0 H SER A 20 1.507 -4.909 -0.080 1.00 0.00 H new ATOM 0 HA SER A 20 0.528 -3.210 -2.227 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.220 -5.178 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.526 -5.127 -3.420 1.00 0.00 H new ATOM 0 HG SER A 20 0.677 -7.246 -3.011 1.00 0.00 H new ATOM 258 N THR A 21 -1.885 -3.676 -1.639 1.00 0.00 N ATOM 259 CA THR A 21 -3.269 -3.650 -1.127 1.00 0.00 C ATOM 260 C THR A 21 -4.267 -3.258 -2.227 1.00 0.00 C ATOM 261 O THR A 21 -3.918 -2.464 -3.102 1.00 0.00 O ATOM 262 CB THR A 21 -3.391 -2.668 0.055 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.725 -2.589 0.513 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.965 -1.239 -0.276 1.00 0.00 C ATOM 0 H THR A 21 -1.778 -3.157 -2.511 1.00 0.00 H new ATOM 0 HA THR A 21 -3.510 -4.657 -0.786 1.00 0.00 H new ATOM 0 HB THR A 21 -2.719 -3.074 0.811 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.733 -2.549 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.081 -0.611 0.607 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.921 -1.234 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.589 -0.851 -1.081 1.00 0.00 H new ATOM 272 N PRO A 22 -5.518 -3.758 -2.219 1.00 0.00 N ATOM 273 CA PRO A 22 -6.559 -3.296 -3.139 1.00 0.00 C ATOM 274 C PRO A 22 -7.161 -1.928 -2.747 1.00 0.00 C ATOM 275 O PRO A 22 -7.958 -1.376 -3.509 1.00 0.00 O ATOM 276 CB PRO A 22 -7.603 -4.417 -3.131 1.00 0.00 C ATOM 277 CG PRO A 22 -7.511 -4.965 -1.708 1.00 0.00 C ATOM 278 CD PRO A 22 -6.024 -4.838 -1.381 1.00 0.00 C ATOM 0 HA PRO A 22 -6.155 -3.114 -4.135 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.601 -4.040 -3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.378 -5.183 -3.873 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.126 -4.391 -1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.849 -6.000 -1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.875 -4.615 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.498 -5.770 -1.587 1.00 0.00 H new ATOM 286 N ASP A 23 -6.812 -1.367 -1.582 1.00 0.00 N ATOM 287 CA ASP A 23 -7.414 -0.144 -1.029 1.00 0.00 C ATOM 288 C ASP A 23 -6.463 1.071 -1.096 1.00 0.00 C ATOM 289 O ASP A 23 -5.392 1.079 -0.481 1.00 0.00 O ATOM 290 CB ASP A 23 -7.839 -0.423 0.420 1.00 0.00 C ATOM 291 CG ASP A 23 -8.802 0.621 1.003 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.756 1.797 0.583 1.00 0.00 O ATOM 293 OD2 ASP A 23 -9.572 0.252 1.922 1.00 0.00 O ATOM 0 H ASP A 23 -6.086 -1.759 -0.983 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.280 0.118 -1.636 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.312 -1.404 0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.948 -0.469 1.046 1.00 0.00 H new ATOM 298 N LYS A 24 -6.883 2.150 -1.772 1.00 0.00 N ATOM 299 CA LYS A 24 -6.123 3.412 -1.855 1.00 0.00 C ATOM 300 C LYS A 24 -5.892 4.086 -0.495 1.00 0.00 C ATOM 301 O LYS A 24 -4.908 4.808 -0.334 1.00 0.00 O ATOM 302 CB LYS A 24 -6.797 4.367 -2.860 1.00 0.00 C ATOM 303 CG LYS A 24 -8.151 4.930 -2.382 1.00 0.00 C ATOM 304 CD LYS A 24 -8.814 5.867 -3.401 1.00 0.00 C ATOM 305 CE LYS A 24 -9.279 5.122 -4.660 1.00 0.00 C ATOM 306 NZ LYS A 24 -9.972 6.033 -5.609 1.00 0.00 N ATOM 0 H LYS A 24 -7.766 2.175 -2.282 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.126 3.159 -2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.122 5.198 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.947 3.839 -3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.826 4.101 -2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.002 5.469 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.668 6.359 -2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.110 6.650 -3.684 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.420 4.667 -5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.950 4.311 -4.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.273 5.497 -6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.806 6.448 -5.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.323 6.793 -5.898 1.00 0.00 H new ATOM 320 N TYR A 25 -6.759 3.860 0.494 1.00 0.00 N ATOM 321 CA TYR A 25 -6.634 4.436 1.839 1.00 0.00 C ATOM 322 C TYR A 25 -5.724 3.596 2.747 1.00 0.00 C ATOM 323 O TYR A 25 -4.978 4.160 3.551 1.00 0.00 O ATOM 324 CB TYR A 25 -8.027 4.655 2.442 1.00 0.00 C ATOM 325 CG TYR A 25 -8.893 5.600 1.624 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.644 6.986 1.656 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.920 5.092 0.803 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.413 7.864 0.868 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.695 5.967 0.015 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.441 7.355 0.042 1.00 0.00 C ATOM 331 OH TYR A 25 -11.186 8.192 -0.730 1.00 0.00 O ATOM 0 H TYR A 25 -7.579 3.264 0.384 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.145 5.407 1.755 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.533 3.693 2.530 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.920 5.052 3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.860 7.377 2.288 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.114 4.030 0.778 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.217 8.926 0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.484 5.575 -0.610 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.846 7.672 -1.234 1.00 0.00 H new ATOM 341 N LYS A 26 -5.687 2.267 2.561 1.00 0.00 N ATOM 342 CA LYS A 26 -4.697 1.392 3.222 1.00 0.00 C ATOM 343 C LYS A 26 -3.286 1.650 2.681 1.00 0.00 C ATOM 344 O LYS A 26 -2.331 1.670 3.455 1.00 0.00 O ATOM 345 CB LYS A 26 -5.074 -0.092 3.081 1.00 0.00 C ATOM 346 CG LYS A 26 -6.433 -0.427 3.723 1.00 0.00 C ATOM 347 CD LYS A 26 -6.732 -1.932 3.678 1.00 0.00 C ATOM 348 CE LYS A 26 -8.062 -2.266 4.373 1.00 0.00 C ATOM 349 NZ LYS A 26 -9.246 -2.008 3.512 1.00 0.00 N ATOM 0 H LYS A 26 -6.337 1.768 1.953 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.703 1.636 4.284 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.102 -0.356 2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.299 -0.704 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.439 -0.086 4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.223 0.116 3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.769 -2.265 2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.922 -2.479 4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.057 -3.315 4.671 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.147 -1.676 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.106 -2.003 4.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.140 -1.085 3.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.321 -2.755 2.792 1.00 0.00 H new ATOM 363 N LEU A 27 -3.158 1.956 1.384 1.00 0.00 N ATOM 364 CA LEU A 27 -1.885 2.376 0.787 1.00 0.00 C ATOM 365 C LEU A 27 -1.411 3.723 1.347 1.00 0.00 C ATOM 366 O LEU A 27 -0.257 3.828 1.743 1.00 0.00 O ATOM 367 CB LEU A 27 -2.005 2.399 -0.743 1.00 0.00 C ATOM 368 CG LEU A 27 -0.684 2.738 -1.469 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.439 1.742 -1.161 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.914 2.729 -2.976 1.00 0.00 C ATOM 0 H LEU A 27 -3.932 1.919 0.721 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.121 1.647 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.357 1.426 -1.085 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.762 3.129 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.377 3.721 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.341 2.033 -1.699 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.640 1.741 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.135 0.743 -1.474 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.018 2.968 -3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.255 1.741 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.670 3.471 -3.233 1.00 0.00 H new ATOM 382 N GLN A 28 -2.286 4.726 1.465 1.00 0.00 N ATOM 383 CA GLN A 28 -1.958 6.008 2.120 1.00 0.00 C ATOM 384 C GLN A 28 -1.487 5.819 3.570 1.00 0.00 C ATOM 385 O GLN A 28 -0.470 6.379 3.984 1.00 0.00 O ATOM 386 CB GLN A 28 -3.189 6.921 2.074 1.00 0.00 C ATOM 387 CG GLN A 28 -3.297 7.568 0.693 1.00 0.00 C ATOM 388 CD GLN A 28 -4.622 8.298 0.500 1.00 0.00 C ATOM 389 OE1 GLN A 28 -4.778 9.474 0.807 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.628 7.616 -0.002 1.00 0.00 N ATOM 0 H GLN A 28 -3.242 4.678 1.112 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.130 6.464 1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.089 6.345 2.288 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.112 7.691 2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.474 8.270 0.557 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.191 6.801 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.503 6.637 -0.259 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.534 8.066 -0.134 1.00 0.00 H new ATOM 399 N ALA A 29 -2.188 4.960 4.310 1.00 0.00 N ATOM 400 CA ALA A 29 -1.819 4.551 5.668 1.00 0.00 C ATOM 401 C ALA A 29 -0.477 3.785 5.757 1.00 0.00 C ATOM 402 O ALA A 29 0.140 3.773 6.825 1.00 0.00 O ATOM 403 CB ALA A 29 -2.978 3.751 6.270 1.00 0.00 C ATOM 0 H ALA A 29 -3.046 4.519 3.977 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.646 5.455 6.251 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.718 3.439 7.282 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.872 4.373 6.300 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.169 2.870 5.657 1.00 0.00 H new ATOM 409 N HIS A 30 0.014 3.200 4.656 1.00 0.00 N ATOM 410 CA HIS A 30 1.363 2.632 4.558 1.00 0.00 C ATOM 411 C HIS A 30 2.404 3.657 4.067 1.00 0.00 C ATOM 412 O HIS A 30 3.515 3.683 4.588 1.00 0.00 O ATOM 413 CB HIS A 30 1.324 1.387 3.659 1.00 0.00 C ATOM 414 CG HIS A 30 2.696 0.816 3.412 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.433 0.055 4.285 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.492 1.078 2.331 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.650 -0.138 3.756 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.751 0.480 2.554 1.00 0.00 N ATOM 0 H HIS A 30 -0.525 3.107 3.795 1.00 0.00 H new ATOM 0 HA HIS A 30 1.685 2.343 5.558 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.695 0.627 4.122 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.863 1.645 2.705 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.110 -0.303 5.184 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.206 1.645 1.457 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.440 -0.707 4.223 1.00 0.00 H new ATOM 426 N LEU A 31 2.081 4.542 3.118 1.00 0.00 N ATOM 427 CA LEU A 31 3.021 5.540 2.579 1.00 0.00 C ATOM 428 C LEU A 31 3.585 6.465 3.672 1.00 0.00 C ATOM 429 O LEU A 31 4.778 6.774 3.646 1.00 0.00 O ATOM 430 CB LEU A 31 2.331 6.365 1.480 1.00 0.00 C ATOM 431 CG LEU A 31 2.102 5.624 0.150 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.169 6.438 -0.749 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.405 5.404 -0.615 1.00 0.00 C ATOM 0 H LEU A 31 1.153 4.589 2.697 1.00 0.00 H new ATOM 0 HA LEU A 31 3.867 5.000 2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.368 6.708 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.931 7.253 1.284 1.00 0.00 H new ATOM 0 HG LEU A 31 1.666 4.657 0.400 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.013 5.906 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.211 6.578 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.617 7.410 -0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.196 4.878 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.863 6.368 -0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.087 4.809 -0.008 1.00 0.00 H new ATOM 445 N LYS A 32 2.782 6.817 4.689 1.00 0.00 N ATOM 446 CA LYS A 32 3.245 7.590 5.860 1.00 0.00 C ATOM 447 C LYS A 32 4.374 6.920 6.658 1.00 0.00 C ATOM 448 O LYS A 32 5.144 7.617 7.313 1.00 0.00 O ATOM 449 CB LYS A 32 2.067 7.977 6.770 1.00 0.00 C ATOM 450 CG LYS A 32 1.263 6.796 7.338 1.00 0.00 C ATOM 451 CD LYS A 32 0.386 7.259 8.515 1.00 0.00 C ATOM 452 CE LYS A 32 -0.592 6.197 9.042 1.00 0.00 C ATOM 453 NZ LYS A 32 0.081 4.929 9.433 1.00 0.00 N ATOM 0 H LYS A 32 1.792 6.575 4.725 1.00 0.00 H new ATOM 0 HA LYS A 32 3.687 8.498 5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.450 8.568 7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.390 8.620 6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.636 6.366 6.557 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.943 6.011 7.670 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.035 7.574 9.332 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.183 8.135 8.204 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.126 6.599 9.903 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.337 5.985 8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.505 4.425 10.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.211 4.332 8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.008 5.143 9.853 1.00 0.00 H new ATOM 467 N VAL A 33 4.533 5.597 6.555 1.00 0.00 N ATOM 468 CA VAL A 33 5.663 4.848 7.147 1.00 0.00 C ATOM 469 C VAL A 33 7.013 5.240 6.515 1.00 0.00 C ATOM 470 O VAL A 33 8.059 5.096 7.151 1.00 0.00 O ATOM 471 CB VAL A 33 5.391 3.323 7.071 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.120 2.575 5.944 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.735 2.624 8.383 1.00 0.00 C ATOM 0 H VAL A 33 3.875 5.001 6.052 1.00 0.00 H new ATOM 0 HA VAL A 33 5.741 5.121 8.199 1.00 0.00 H new ATOM 0 HB VAL A 33 4.323 3.276 6.857 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.860 1.517 5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.821 2.988 4.981 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.197 2.688 6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.531 1.557 8.291 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.791 2.774 8.609 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.129 3.041 9.187 1.00 0.00 H new ATOM 483 N HIS A 34 6.983 5.770 5.286 1.00 0.00 N ATOM 484 CA HIS A 34 8.136 6.285 4.545 1.00 0.00 C ATOM 485 C HIS A 34 8.216 7.825 4.562 1.00 0.00 C ATOM 486 O HIS A 34 9.312 8.380 4.680 1.00 0.00 O ATOM 487 CB HIS A 34 8.064 5.780 3.093 1.00 0.00 C ATOM 488 CG HIS A 34 7.932 4.284 2.947 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.842 3.342 3.368 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.908 3.615 2.333 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.390 2.129 3.017 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.205 2.232 2.368 1.00 0.00 N ATOM 0 H HIS A 34 6.114 5.854 4.759 1.00 0.00 H new ATOM 0 HA HIS A 34 9.037 5.918 5.036 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.216 6.255 2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.961 6.104 2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.027 4.064 1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.900 1.199 3.223 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.644 1.471 1.985 1.00 0.00 H new