USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot 172:sc= 0.424 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.477 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.132 K(o=-1.7,f=-4.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.77 K(o=-1.7,f=-4.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0308 (180deg=-0.275) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot -75:sc= 0.855 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.263 X(o=-0.26,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0171 X(o=-0.017,f=-0.073) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.765 -10.259 3.333 1.00 0.00 N ATOM 103 CA LYS A 11 -11.493 -9.083 2.869 1.00 0.00 C ATOM 104 C LYS A 11 -10.867 -8.524 1.595 1.00 0.00 C ATOM 105 O LYS A 11 -9.687 -8.730 1.313 1.00 0.00 O ATOM 106 CB LYS A 11 -11.510 -8.007 3.957 1.00 0.00 C ATOM 107 CG LYS A 11 -12.520 -8.273 5.060 1.00 0.00 C ATOM 108 CD LYS A 11 -13.940 -7.993 4.595 1.00 0.00 C ATOM 109 CE LYS A 11 -14.289 -6.518 4.729 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.638 -6.216 4.176 1.00 0.00 N ATOM 0 HA LYS A 11 -12.517 -9.383 2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.516 -7.931 4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.730 -7.043 3.499 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.440 -9.310 5.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.289 -7.650 5.924 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.051 -8.301 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.640 -8.589 5.181 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.254 -6.230 5.780 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.541 -5.919 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.839 -5.202 4.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.664 -6.467 3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.355 -6.768 4.688 1.00 0.00 H new ATOM 124 N PRO A 12 -11.674 -7.797 0.808 1.00 0.00 N ATOM 125 CA PRO A 12 -11.220 -7.192 -0.447 1.00 0.00 C ATOM 126 C PRO A 12 -10.247 -6.041 -0.217 1.00 0.00 C ATOM 127 O PRO A 12 -9.762 -5.425 -1.166 1.00 0.00 O ATOM 128 CB PRO A 12 -12.515 -6.678 -1.082 1.00 0.00 C ATOM 129 CG PRO A 12 -13.439 -6.459 0.066 1.00 0.00 C ATOM 130 CD PRO A 12 -13.092 -7.511 1.083 1.00 0.00 C ATOM 0 HA PRO A 12 -10.677 -7.903 -1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.345 -5.754 -1.635 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.924 -7.401 -1.787 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.315 -5.459 0.481 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.479 -6.547 -0.248 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.239 -7.150 2.101 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.711 -8.401 0.968 1.00 0.00 H new ATOM 138 N TYR A 13 -9.965 -5.755 1.050 1.00 0.00 N ATOM 139 CA TYR A 13 -9.051 -4.676 1.405 1.00 0.00 C ATOM 140 C TYR A 13 -7.802 -5.224 2.090 1.00 0.00 C ATOM 141 O TYR A 13 -7.871 -5.754 3.198 1.00 0.00 O ATOM 142 CB TYR A 13 -9.748 -3.669 2.320 1.00 0.00 C ATOM 143 CG TYR A 13 -11.156 -3.329 1.886 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.393 -2.671 0.685 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.248 -3.667 2.675 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.678 -2.358 0.285 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.536 -3.359 2.282 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.746 -2.704 1.086 1.00 0.00 C ATOM 149 OH TYR A 13 -15.027 -2.394 0.690 1.00 0.00 O ATOM 0 H TYR A 13 -10.356 -6.256 1.848 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.749 -4.173 0.487 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.776 -4.070 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.157 -2.754 2.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.559 -2.400 0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.087 -4.179 3.612 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.845 -1.845 -0.650 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.374 -3.629 2.907 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.663 -2.707 1.366 1.00 0.00 H new ATOM 159 N GLU A 14 -6.661 -5.090 1.420 1.00 0.00 N ATOM 160 CA GLU A 14 -5.397 -5.571 1.964 1.00 0.00 C ATOM 161 C GLU A 14 -4.235 -4.700 1.493 1.00 0.00 C ATOM 162 O GLU A 14 -4.132 -4.370 0.311 1.00 0.00 O ATOM 163 CB GLU A 14 -5.159 -7.025 1.551 1.00 0.00 C ATOM 164 CG GLU A 14 -4.237 -7.782 2.492 1.00 0.00 C ATOM 165 CD GLU A 14 -4.076 -9.239 2.104 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.078 -9.982 2.157 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.946 -9.636 1.747 1.00 0.00 O ATOM 0 H GLU A 14 -6.587 -4.653 0.501 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.454 -5.514 3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.118 -7.541 1.502 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.735 -7.044 0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.259 -7.302 2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.630 -7.721 3.507 1.00 0.00 H new ATOM 174 N CYS A 15 -3.364 -4.331 2.425 1.00 0.00 N ATOM 175 CA CYS A 15 -2.210 -3.498 2.108 1.00 0.00 C ATOM 176 C CYS A 15 -1.258 -4.225 1.163 1.00 0.00 C ATOM 177 O CYS A 15 -0.812 -5.337 1.446 1.00 0.00 O ATOM 178 CB CYS A 15 -1.472 -3.104 3.389 1.00 0.00 C ATOM 179 SG CYS A 15 -0.165 -1.859 3.140 1.00 0.00 S ATOM 0 H CYS A 15 -3.435 -4.596 3.407 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.569 -2.597 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.195 -2.718 4.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.029 -3.997 3.830 1.00 0.00 H new ATOM 0 HG CYS A 15 0.284 -1.464 4.294 1.00 0.00 H new ATOM 184 N LYS A 16 -0.950 -3.589 0.038 1.00 0.00 N ATOM 185 CA LYS A 16 -0.050 -4.172 -0.950 1.00 0.00 C ATOM 186 C LYS A 16 1.383 -3.700 -0.726 1.00 0.00 C ATOM 187 O LYS A 16 2.171 -3.613 -1.667 1.00 0.00 O ATOM 188 CB LYS A 16 -0.505 -3.804 -2.364 1.00 0.00 C ATOM 189 CG LYS A 16 -0.126 -4.836 -3.413 1.00 0.00 C ATOM 190 CD LYS A 16 -1.132 -4.870 -4.551 1.00 0.00 C ATOM 191 CE LYS A 16 -2.250 -5.865 -4.276 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.767 -7.272 -4.332 1.00 0.00 N ATOM 0 H LYS A 16 -1.311 -2.668 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.078 -5.256 -0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.587 -3.676 -2.367 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.070 -2.843 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.864 -4.608 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.065 -5.821 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.555 -3.876 -4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.625 -5.137 -5.478 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.679 -5.667 -3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.048 -5.726 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.572 -7.909 -4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.082 -7.373 -5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.309 -7.518 -3.431 1.00 0.00 H new ATOM 206 N GLU A 17 1.713 -3.398 0.526 1.00 0.00 N ATOM 207 CA GLU A 17 3.052 -2.936 0.872 1.00 0.00 C ATOM 208 C GLU A 17 3.696 -3.858 1.903 1.00 0.00 C ATOM 209 O GLU A 17 4.896 -4.130 1.846 1.00 0.00 O ATOM 210 CB GLU A 17 2.998 -1.506 1.413 1.00 0.00 C ATOM 211 CG GLU A 17 2.008 -0.615 0.681 1.00 0.00 C ATOM 212 CD GLU A 17 2.620 0.069 -0.526 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.391 -0.590 -1.254 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.327 1.263 -0.742 1.00 0.00 O ATOM 0 H GLU A 17 1.072 -3.465 1.317 1.00 0.00 H new ATOM 0 HA GLU A 17 3.659 -2.951 -0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.734 -1.536 2.470 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.992 -1.063 1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.155 -1.213 0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.628 0.141 1.368 1.00 0.00 H new ATOM 221 N CYS A 18 2.891 -4.336 2.846 1.00 0.00 N ATOM 222 CA CYS A 18 3.381 -5.226 3.891 1.00 0.00 C ATOM 223 C CYS A 18 2.517 -6.481 3.985 1.00 0.00 C ATOM 224 O CYS A 18 3.028 -7.587 4.157 1.00 0.00 O ATOM 225 CB CYS A 18 3.398 -4.503 5.239 1.00 0.00 C ATOM 226 SG CYS A 18 1.750 -4.007 5.837 1.00 0.00 S ATOM 0 H CYS A 18 1.896 -4.121 2.908 1.00 0.00 H new ATOM 0 HA CYS A 18 4.397 -5.524 3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.862 -5.152 5.982 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.025 -3.615 5.155 1.00 0.00 H new ATOM 0 HG CYS A 18 1.151 -3.301 4.924 1.00 0.00 H new ATOM 231 N GLY A 19 1.205 -6.300 3.871 1.00 0.00 N ATOM 232 CA GLY A 19 0.291 -7.425 3.946 1.00 0.00 C ATOM 233 C GLY A 19 -0.585 -7.379 5.182 1.00 0.00 C ATOM 234 O GLY A 19 -0.267 -7.991 6.202 1.00 0.00 O ATOM 0 H GLY A 19 0.758 -5.394 3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.340 -7.436 3.057 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.862 -8.354 3.943 1.00 0.00 H new ATOM 238 N LYS A 20 -1.693 -6.651 5.092 1.00 0.00 N ATOM 239 CA LYS A 20 -2.619 -6.526 6.212 1.00 0.00 C ATOM 240 C LYS A 20 -4.027 -6.204 5.720 1.00 0.00 C ATOM 241 O LYS A 20 -4.232 -5.240 4.984 1.00 0.00 O ATOM 242 CB LYS A 20 -2.143 -5.437 7.175 1.00 0.00 C ATOM 243 CG LYS A 20 -2.849 -5.464 8.520 1.00 0.00 C ATOM 244 CD LYS A 20 -2.152 -4.571 9.533 1.00 0.00 C ATOM 245 CE LYS A 20 -2.770 -4.710 10.916 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.459 -3.539 11.783 1.00 0.00 N ATOM 0 H LYS A 20 -1.972 -6.139 4.255 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.646 -7.481 6.737 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.071 -5.548 7.335 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.297 -4.462 6.713 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.882 -5.139 8.396 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.880 -6.487 8.895 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.094 -4.828 9.579 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.214 -3.532 9.208 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.851 -4.815 10.822 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.401 -5.620 11.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.898 -3.672 12.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.429 -3.453 11.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.833 -2.673 11.345 1.00 0.00 H new ATOM 260 N ALA A 21 -4.993 -7.018 6.132 1.00 0.00 N ATOM 261 CA ALA A 21 -6.382 -6.818 5.736 1.00 0.00 C ATOM 262 C ALA A 21 -7.143 -6.018 6.788 1.00 0.00 C ATOM 263 O ALA A 21 -6.845 -6.099 7.980 1.00 0.00 O ATOM 264 CB ALA A 21 -7.061 -8.158 5.496 1.00 0.00 C ATOM 0 H ALA A 21 -4.840 -7.822 6.740 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.390 -6.248 4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.097 -7.993 5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.539 -8.694 4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.034 -8.749 6.412 1.00 0.00 H new ATOM 270 N PHE A 22 -8.126 -5.245 6.339 1.00 0.00 N ATOM 271 CA PHE A 22 -8.929 -4.428 7.242 1.00 0.00 C ATOM 272 C PHE A 22 -10.413 -4.547 6.909 1.00 0.00 C ATOM 273 O PHE A 22 -10.813 -4.413 5.752 1.00 0.00 O ATOM 274 CB PHE A 22 -8.493 -2.964 7.164 1.00 0.00 C ATOM 275 CG PHE A 22 -7.023 -2.762 7.400 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.105 -3.022 6.396 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.561 -2.313 8.626 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.752 -2.838 6.609 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.209 -2.126 8.845 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.303 -2.390 7.836 1.00 0.00 C ATOM 0 H PHE A 22 -8.386 -5.167 5.356 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.772 -4.793 8.257 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.753 -2.568 6.182 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.053 -2.387 7.899 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.451 -3.373 5.435 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.264 -2.107 9.419 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.047 -3.044 5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.861 -1.774 9.805 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.246 -2.246 8.006 1.00 0.00 H new ATOM 290 N SER A 23 -11.225 -4.801 7.930 1.00 0.00 N ATOM 291 CA SER A 23 -12.664 -4.942 7.746 1.00 0.00 C ATOM 292 C SER A 23 -13.221 -3.793 6.912 1.00 0.00 C ATOM 293 O SER A 23 -14.002 -4.007 5.985 1.00 0.00 O ATOM 294 CB SER A 23 -13.371 -4.993 9.102 1.00 0.00 C ATOM 295 OG SER A 23 -14.768 -4.806 8.956 1.00 0.00 O ATOM 0 H SER A 23 -10.910 -4.913 8.894 1.00 0.00 H new ATOM 0 HA SER A 23 -12.847 -5.876 7.214 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.177 -5.953 9.581 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.964 -4.222 9.757 1.00 0.00 H new ATOM 0 HG SER A 23 -15.197 -4.844 9.836 1.00 0.00 H new ATOM 301 N GLN A 24 -12.813 -2.574 7.249 1.00 0.00 N ATOM 302 CA GLN A 24 -13.272 -1.390 6.532 1.00 0.00 C ATOM 303 C GLN A 24 -12.158 -0.814 5.663 1.00 0.00 C ATOM 304 O GLN A 24 -10.976 -1.065 5.903 1.00 0.00 O ATOM 305 CB GLN A 24 -13.765 -0.329 7.518 1.00 0.00 C ATOM 306 CG GLN A 24 -15.128 -0.640 8.114 1.00 0.00 C ATOM 307 CD GLN A 24 -16.270 -0.200 7.220 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.744 -0.963 6.377 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.720 1.037 7.399 1.00 0.00 N ATOM 0 H GLN A 24 -12.166 -2.380 8.013 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.098 -1.686 5.885 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.039 -0.229 8.325 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.811 0.634 7.010 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.205 -1.712 8.294 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.218 -0.147 9.082 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.298 1.635 8.109 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.487 1.388 6.826 1.00 0.00 H new ATOM 318 N THR A 25 -12.542 -0.042 4.652 1.00 0.00 N ATOM 319 CA THR A 25 -11.577 0.568 3.746 1.00 0.00 C ATOM 320 C THR A 25 -10.829 1.709 4.427 1.00 0.00 C ATOM 321 O THR A 25 -9.610 1.829 4.299 1.00 0.00 O ATOM 322 CB THR A 25 -12.261 1.104 2.474 1.00 0.00 C ATOM 323 OG1 THR A 25 -12.939 0.040 1.797 1.00 0.00 O ATOM 324 CG2 THR A 25 -11.243 1.740 1.540 1.00 0.00 C ATOM 0 H THR A 25 -13.516 0.176 4.440 1.00 0.00 H new ATOM 0 HA THR A 25 -10.869 -0.212 3.467 1.00 0.00 H new ATOM 0 HB THR A 25 -12.984 1.864 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.283 -0.531 1.346 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.749 2.111 0.649 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.750 2.568 2.049 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.499 0.997 1.252 1.00 0.00 H new ATOM 332 N THR A 26 -11.566 2.545 5.151 1.00 0.00 N ATOM 333 CA THR A 26 -10.972 3.676 5.852 1.00 0.00 C ATOM 334 C THR A 26 -9.859 3.220 6.788 1.00 0.00 C ATOM 335 O THR A 26 -8.921 3.969 7.064 1.00 0.00 O ATOM 336 CB THR A 26 -12.027 4.449 6.666 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.382 5.355 7.568 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.916 3.493 7.447 1.00 0.00 C ATOM 0 H THR A 26 -12.576 2.460 5.267 1.00 0.00 H new ATOM 0 HA THR A 26 -10.555 4.336 5.091 1.00 0.00 H new ATOM 0 HB THR A 26 -12.650 5.012 5.971 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.059 5.844 8.081 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.653 4.062 8.014 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.428 2.825 6.755 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.305 2.906 8.133 1.00 0.00 H new ATOM 346 N HIS A 27 -9.968 1.988 7.274 1.00 0.00 N ATOM 347 CA HIS A 27 -8.968 1.432 8.179 1.00 0.00 C ATOM 348 C HIS A 27 -7.667 1.138 7.437 1.00 0.00 C ATOM 349 O HIS A 27 -6.576 1.366 7.963 1.00 0.00 O ATOM 350 CB HIS A 27 -9.496 0.154 8.832 1.00 0.00 C ATOM 351 CG HIS A 27 -10.250 0.398 10.103 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.847 -0.098 11.324 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.388 1.093 10.337 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.705 0.279 12.255 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.650 1.003 11.682 1.00 0.00 N ATOM 0 H HIS A 27 -10.738 1.356 7.057 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.764 2.171 8.954 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.147 -0.362 8.127 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.658 -0.512 9.038 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.979 1.620 9.603 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.644 0.037 13.306 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.445 1.426 12.161 1.00 0.00 H new ATOM 363 N LEU A 28 -7.790 0.633 6.215 1.00 0.00 N ATOM 364 CA LEU A 28 -6.624 0.307 5.401 1.00 0.00 C ATOM 365 C LEU A 28 -5.879 1.572 4.987 1.00 0.00 C ATOM 366 O LEU A 28 -4.650 1.630 5.052 1.00 0.00 O ATOM 367 CB LEU A 28 -7.047 -0.478 4.159 1.00 0.00 C ATOM 368 CG LEU A 28 -5.985 -0.637 3.071 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.775 -1.384 3.610 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.564 -1.358 1.862 1.00 0.00 C ATOM 0 H LEU A 28 -8.685 0.440 5.766 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.954 -0.308 6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.368 -1.471 4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.916 0.014 3.721 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.663 0.356 2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.030 -1.487 2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.346 -0.828 4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.081 -2.373 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.794 -1.462 1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.915 -2.346 2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.398 -0.783 1.461 1.00 0.00 H new ATOM 382 N ILE A 29 -6.630 2.583 4.565 1.00 0.00 N ATOM 383 CA ILE A 29 -6.040 3.848 4.144 1.00 0.00 C ATOM 384 C ILE A 29 -5.227 4.478 5.270 1.00 0.00 C ATOM 385 O ILE A 29 -4.095 4.912 5.062 1.00 0.00 O ATOM 386 CB ILE A 29 -7.119 4.847 3.684 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.930 4.259 2.528 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.480 6.165 3.274 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.208 5.015 2.240 1.00 0.00 C ATOM 0 H ILE A 29 -7.648 2.551 4.505 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.381 3.625 3.305 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.796 5.038 4.517 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.313 4.250 1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.175 3.222 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.255 6.860 2.952 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.943 6.588 4.123 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.784 5.992 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.731 4.542 1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.845 5.002 3.124 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.970 6.046 1.979 1.00 0.00 H new ATOM 401 N GLN A 30 -5.813 4.521 6.462 1.00 0.00 N ATOM 402 CA GLN A 30 -5.142 5.097 7.622 1.00 0.00 C ATOM 403 C GLN A 30 -3.827 4.377 7.903 1.00 0.00 C ATOM 404 O GLN A 30 -2.818 5.007 8.222 1.00 0.00 O ATOM 405 CB GLN A 30 -6.050 5.024 8.851 1.00 0.00 C ATOM 406 CG GLN A 30 -7.150 6.073 8.858 1.00 0.00 C ATOM 407 CD GLN A 30 -6.635 7.456 9.205 1.00 0.00 C ATOM 408 OE1 GLN A 30 -5.986 7.650 10.233 1.00 0.00 O ATOM 409 NE2 GLN A 30 -6.922 8.427 8.346 1.00 0.00 N ATOM 0 H GLN A 30 -6.750 4.164 6.650 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.923 6.142 7.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.503 4.034 8.899 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.443 5.140 9.749 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.626 6.102 7.878 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.918 5.784 9.576 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.463 8.221 7.506 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.602 9.378 8.526 1.00 0.00 H new ATOM 418 N HIS A 31 -3.845 3.053 7.782 1.00 0.00 N ATOM 419 CA HIS A 31 -2.654 2.247 8.022 1.00 0.00 C ATOM 420 C HIS A 31 -1.542 2.615 7.044 1.00 0.00 C ATOM 421 O HIS A 31 -0.394 2.809 7.440 1.00 0.00 O ATOM 422 CB HIS A 31 -2.985 0.759 7.900 1.00 0.00 C ATOM 423 CG HIS A 31 -1.815 -0.084 7.499 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.688 -0.230 8.281 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.600 -0.831 6.390 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.169 -1.028 7.670 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.361 -1.407 6.521 1.00 0.00 N ATOM 0 H HIS A 31 -4.671 2.516 7.519 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.306 2.452 9.034 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.370 0.401 8.855 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.782 0.631 7.168 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.540 0.210 9.189 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.277 -0.951 5.557 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.138 -1.321 8.046 1.00 0.00 H new ATOM 435 N GLN A 32 -1.893 2.707 5.765 1.00 0.00 N ATOM 436 CA GLN A 32 -0.924 3.050 4.731 1.00 0.00 C ATOM 437 C GLN A 32 0.006 4.162 5.204 1.00 0.00 C ATOM 438 O GLN A 32 1.149 4.261 4.756 1.00 0.00 O ATOM 439 CB GLN A 32 -1.643 3.480 3.451 1.00 0.00 C ATOM 440 CG GLN A 32 -2.595 2.428 2.905 1.00 0.00 C ATOM 441 CD GLN A 32 -2.755 2.510 1.400 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.951 3.591 0.844 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.673 1.366 0.732 1.00 0.00 N ATOM 0 H GLN A 32 -2.840 2.549 5.421 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.324 2.164 4.522 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.201 4.396 3.648 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.900 3.716 2.689 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.229 1.437 3.174 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.570 2.546 3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.509 0.493 1.234 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.773 1.360 -0.283 1.00 0.00 H new ATOM 452 N ARG A 33 -0.491 4.998 6.110 1.00 0.00 N ATOM 453 CA ARG A 33 0.296 6.104 6.642 1.00 0.00 C ATOM 454 C ARG A 33 1.726 5.662 6.937 1.00 0.00 C ATOM 455 O ARG A 33 2.685 6.350 6.585 1.00 0.00 O ATOM 456 CB ARG A 33 -0.352 6.653 7.915 1.00 0.00 C ATOM 457 CG ARG A 33 -1.704 7.306 7.677 1.00 0.00 C ATOM 458 CD ARG A 33 -1.552 8.728 7.161 1.00 0.00 C ATOM 459 NE ARG A 33 -2.808 9.471 7.227 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.911 10.767 6.952 1.00 0.00 C ATOM 461 NH1 ARG A 33 -1.838 11.459 6.596 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.088 11.372 7.034 1.00 0.00 N ATOM 0 H ARG A 33 -1.435 4.930 6.491 1.00 0.00 H new ATOM 0 HA ARG A 33 0.326 6.891 5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.472 5.840 8.631 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.319 7.382 8.369 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.273 6.716 6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.274 7.314 8.606 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.793 9.247 7.746 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.199 8.704 6.130 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.652 8.967 7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.931 10.997 6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.919 12.454 6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.916 10.843 7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.166 12.367 6.823 1.00 0.00 H new ATOM 476 N VAL A 34 1.862 4.509 7.584 1.00 0.00 N ATOM 477 CA VAL A 34 3.175 3.975 7.926 1.00 0.00 C ATOM 478 C VAL A 34 4.101 3.975 6.715 1.00 0.00 C ATOM 479 O VAL A 34 5.291 4.270 6.829 1.00 0.00 O ATOM 480 CB VAL A 34 3.071 2.541 8.479 1.00 0.00 C ATOM 481 CG1 VAL A 34 2.041 2.472 9.596 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.727 1.564 7.364 1.00 0.00 C ATOM 0 H VAL A 34 1.079 3.927 7.882 1.00 0.00 H new ATOM 0 HA VAL A 34 3.590 4.625 8.697 1.00 0.00 H new ATOM 0 HB VAL A 34 4.039 2.259 8.893 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.982 1.451 9.974 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.335 3.142 10.404 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.067 2.774 9.212 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.657 0.556 7.772 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.772 1.842 6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.505 1.594 6.601 1.00 0.00 H new ATOM 492 N HIS A 35 3.546 3.642 5.553 1.00 0.00 N ATOM 493 CA HIS A 35 4.322 3.605 4.319 1.00 0.00 C ATOM 494 C HIS A 35 4.365 4.981 3.662 1.00 0.00 C ATOM 495 O HIS A 35 5.359 5.353 3.038 1.00 0.00 O ATOM 496 CB HIS A 35 3.729 2.582 3.349 1.00 0.00 C ATOM 497 CG HIS A 35 3.356 1.286 4.000 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.276 0.457 4.607 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.155 0.677 4.138 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.657 -0.606 5.089 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.369 -0.497 4.818 1.00 0.00 N ATOM 0 H HIS A 35 2.563 3.394 5.441 1.00 0.00 H new ATOM 0 HA HIS A 35 5.341 3.310 4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.844 3.010 2.878 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.450 2.386 2.555 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.278 0.637 4.673 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.205 1.046 3.780 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.125 -1.425 5.615 1.00 0.00 H new