USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 70:sc= -1.38 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.194 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.74 K(o=-2.9,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= -1.53! (180deg=-4.06!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 25 ASN : amide:sc= -1.11 K(o=-1.1,f=-2.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= -0.554 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.611 -10.408 -2.809 1.00 0.00 N ATOM 100 CA LYS A 11 -3.475 -9.261 -2.556 1.00 0.00 C ATOM 101 C LYS A 11 -3.943 -8.633 -3.865 1.00 0.00 C ATOM 102 O LYS A 11 -3.364 -8.854 -4.929 1.00 0.00 O ATOM 103 CB LYS A 11 -2.739 -8.218 -1.712 1.00 0.00 C ATOM 104 CG LYS A 11 -2.936 -8.396 -0.216 1.00 0.00 C ATOM 105 CD LYS A 11 -1.922 -7.592 0.580 1.00 0.00 C ATOM 106 CE LYS A 11 -2.162 -7.717 2.076 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.513 -8.931 2.643 1.00 0.00 N ATOM 0 HA LYS A 11 -4.350 -9.611 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.674 -8.266 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.081 -7.224 -1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.944 -8.085 0.059 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.847 -9.452 0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.916 -7.936 0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.978 -6.543 0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.778 -6.831 2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.234 -7.754 2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.700 -8.980 3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.898 -9.779 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.487 -8.884 2.481 1.00 0.00 H new ATOM 121 N PRO A 12 -5.014 -7.829 -3.787 1.00 0.00 N ATOM 122 CA PRO A 12 -5.581 -7.151 -4.956 1.00 0.00 C ATOM 123 C PRO A 12 -4.670 -6.049 -5.486 1.00 0.00 C ATOM 124 O PRO A 12 -4.804 -5.615 -6.631 1.00 0.00 O ATOM 125 CB PRO A 12 -6.886 -6.555 -4.423 1.00 0.00 C ATOM 126 CG PRO A 12 -6.656 -6.389 -2.960 1.00 0.00 C ATOM 127 CD PRO A 12 -5.753 -7.519 -2.552 1.00 0.00 C ATOM 0 HA PRO A 12 -5.719 -7.833 -5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.109 -5.600 -4.900 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.732 -7.214 -4.619 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.196 -5.425 -2.744 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.597 -6.423 -2.411 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.082 -7.225 -1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.321 -8.379 -2.197 1.00 0.00 H new ATOM 135 N PHE A 13 -3.742 -5.600 -4.647 1.00 0.00 N ATOM 136 CA PHE A 13 -2.809 -4.547 -5.031 1.00 0.00 C ATOM 137 C PHE A 13 -1.599 -4.527 -4.101 1.00 0.00 C ATOM 138 O PHE A 13 -1.731 -4.310 -2.896 1.00 0.00 O ATOM 139 CB PHE A 13 -3.505 -3.185 -5.009 1.00 0.00 C ATOM 140 CG PHE A 13 -4.742 -3.131 -5.860 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.954 -3.596 -5.375 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.693 -2.615 -7.145 1.00 0.00 C ATOM 143 CE1 PHE A 13 -7.093 -3.548 -6.156 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.829 -2.564 -7.931 1.00 0.00 C ATOM 145 CZ PHE A 13 -7.031 -3.030 -7.435 1.00 0.00 C ATOM 0 H PHE A 13 -3.616 -5.949 -3.697 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.464 -4.754 -6.044 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.770 -2.938 -3.981 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.805 -2.422 -5.350 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.009 -4.001 -4.375 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.756 -2.248 -7.537 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.031 -3.915 -5.767 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.777 -2.160 -8.931 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.921 -2.989 -8.046 1.00 0.00 H new ATOM 155 N LYS A 14 -0.420 -4.756 -4.668 1.00 0.00 N ATOM 156 CA LYS A 14 0.815 -4.764 -3.893 1.00 0.00 C ATOM 157 C LYS A 14 1.905 -3.962 -4.596 1.00 0.00 C ATOM 158 O LYS A 14 1.811 -3.684 -5.792 1.00 0.00 O ATOM 159 CB LYS A 14 1.290 -6.201 -3.666 1.00 0.00 C ATOM 160 CG LYS A 14 1.310 -7.042 -4.932 1.00 0.00 C ATOM 161 CD LYS A 14 2.653 -6.957 -5.636 1.00 0.00 C ATOM 162 CE LYS A 14 2.638 -7.710 -6.958 1.00 0.00 C ATOM 163 NZ LYS A 14 2.666 -9.185 -6.755 1.00 0.00 N ATOM 0 H LYS A 14 -0.293 -4.939 -5.663 1.00 0.00 H new ATOM 0 HA LYS A 14 0.612 -4.298 -2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.292 -6.180 -3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.640 -6.678 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.094 -8.081 -4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.523 -6.705 -5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.906 -5.912 -5.814 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.430 -7.368 -4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.745 -7.438 -7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.497 -7.409 -7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.655 -9.663 -7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.530 -9.448 -6.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.833 -9.476 -6.205 1.00 0.00 H new ATOM 177 N CYS A 15 2.939 -3.595 -3.848 1.00 0.00 N ATOM 178 CA CYS A 15 4.048 -2.825 -4.399 1.00 0.00 C ATOM 179 C CYS A 15 4.813 -3.642 -5.437 1.00 0.00 C ATOM 180 O CYS A 15 4.866 -4.869 -5.359 1.00 0.00 O ATOM 181 CB CYS A 15 4.995 -2.383 -3.282 1.00 0.00 C ATOM 182 SG CYS A 15 6.321 -1.262 -3.832 1.00 0.00 S ATOM 0 H CYS A 15 3.033 -3.818 -2.857 1.00 0.00 H new ATOM 0 HA CYS A 15 3.637 -1.941 -4.888 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.415 -1.888 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.445 -3.267 -2.831 1.00 0.00 H new ATOM 0 HG CYS A 15 5.812 -0.107 -4.141 1.00 0.00 H new ATOM 187 N GLU A 16 5.404 -2.951 -6.407 1.00 0.00 N ATOM 188 CA GLU A 16 6.166 -3.613 -7.459 1.00 0.00 C ATOM 189 C GLU A 16 7.645 -3.694 -7.092 1.00 0.00 C ATOM 190 O GLU A 16 8.369 -4.561 -7.580 1.00 0.00 O ATOM 191 CB GLU A 16 5.999 -2.868 -8.786 1.00 0.00 C ATOM 192 CG GLU A 16 7.053 -1.800 -9.021 1.00 0.00 C ATOM 193 CD GLU A 16 6.718 -0.897 -10.192 1.00 0.00 C ATOM 194 OE1 GLU A 16 5.518 -0.762 -10.511 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.654 -0.325 -10.789 1.00 0.00 O ATOM 0 H GLU A 16 5.370 -1.935 -6.486 1.00 0.00 H new ATOM 0 HA GLU A 16 5.781 -4.627 -7.568 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.034 -3.588 -9.604 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.013 -2.405 -8.811 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.160 -1.196 -8.120 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.016 -2.278 -9.200 1.00 0.00 H new ATOM 202 N GLU A 17 8.085 -2.783 -6.229 1.00 0.00 N ATOM 203 CA GLU A 17 9.478 -2.750 -5.798 1.00 0.00 C ATOM 204 C GLU A 17 9.788 -3.923 -4.872 1.00 0.00 C ATOM 205 O GLU A 17 10.645 -4.755 -5.170 1.00 0.00 O ATOM 206 CB GLU A 17 9.784 -1.430 -5.088 1.00 0.00 C ATOM 207 CG GLU A 17 9.940 -0.252 -6.034 1.00 0.00 C ATOM 208 CD GLU A 17 10.833 -0.568 -7.218 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.015 -0.907 -6.995 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.352 -0.477 -8.366 1.00 0.00 O ATOM 0 H GLU A 17 7.498 -2.059 -5.815 1.00 0.00 H new ATOM 0 HA GLU A 17 10.108 -2.832 -6.683 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.983 -1.214 -4.381 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.700 -1.543 -4.508 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.957 0.051 -6.396 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.354 0.595 -5.488 1.00 0.00 H new ATOM 217 N CYS A 18 9.085 -3.982 -3.746 1.00 0.00 N ATOM 218 CA CYS A 18 9.284 -5.050 -2.774 1.00 0.00 C ATOM 219 C CYS A 18 8.145 -6.063 -2.838 1.00 0.00 C ATOM 220 O CYS A 18 8.376 -7.267 -2.947 1.00 0.00 O ATOM 221 CB CYS A 18 9.387 -4.471 -1.362 1.00 0.00 C ATOM 222 SG CYS A 18 8.031 -3.335 -0.923 1.00 0.00 S ATOM 0 H CYS A 18 8.372 -3.302 -3.484 1.00 0.00 H new ATOM 0 HA CYS A 18 10.215 -5.561 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.406 -5.292 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.335 -3.942 -1.266 1.00 0.00 H new ATOM 0 HG CYS A 18 8.205 -2.899 0.289 1.00 0.00 H new ATOM 227 N GLY A 19 6.913 -5.566 -2.771 1.00 0.00 N ATOM 228 CA GLY A 19 5.756 -6.441 -2.824 1.00 0.00 C ATOM 229 C GLY A 19 4.739 -6.122 -1.746 1.00 0.00 C ATOM 230 O GLY A 19 3.765 -6.853 -1.564 1.00 0.00 O ATOM 0 H GLY A 19 6.696 -4.573 -2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.283 -6.355 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.082 -7.476 -2.718 1.00 0.00 H new ATOM 234 N LYS A 20 4.966 -5.028 -1.026 1.00 0.00 N ATOM 235 CA LYS A 20 4.062 -4.613 0.041 1.00 0.00 C ATOM 236 C LYS A 20 2.611 -4.888 -0.338 1.00 0.00 C ATOM 237 O LYS A 20 2.215 -4.712 -1.489 1.00 0.00 O ATOM 238 CB LYS A 20 4.248 -3.125 0.344 1.00 0.00 C ATOM 239 CG LYS A 20 3.771 -2.722 1.729 1.00 0.00 C ATOM 240 CD LYS A 20 4.886 -2.824 2.755 1.00 0.00 C ATOM 241 CE LYS A 20 4.992 -4.231 3.325 1.00 0.00 C ATOM 242 NZ LYS A 20 5.933 -5.078 2.541 1.00 0.00 N ATOM 0 H LYS A 20 5.768 -4.413 -1.162 1.00 0.00 H new ATOM 0 HA LYS A 20 4.302 -5.192 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.303 -2.872 0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.708 -2.541 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.393 -1.700 1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.940 -3.361 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.833 -2.545 2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.704 -2.116 3.563 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.327 -4.179 4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.006 -4.695 3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.479 -5.987 2.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.183 -4.591 1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.794 -5.248 3.099 1.00 0.00 H new ATOM 256 N GLY A 21 1.820 -5.320 0.640 1.00 0.00 N ATOM 257 CA GLY A 21 0.421 -5.611 0.389 1.00 0.00 C ATOM 258 C GLY A 21 -0.469 -4.401 0.595 1.00 0.00 C ATOM 259 O GLY A 21 -0.200 -3.563 1.456 1.00 0.00 O ATOM 0 H GLY A 21 2.124 -5.473 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.306 -5.973 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.096 -6.414 1.050 1.00 0.00 H new ATOM 263 N PHE A 22 -1.532 -4.308 -0.197 1.00 0.00 N ATOM 264 CA PHE A 22 -2.463 -3.190 -0.100 1.00 0.00 C ATOM 265 C PHE A 22 -3.864 -3.609 -0.535 1.00 0.00 C ATOM 266 O PHE A 22 -4.099 -4.769 -0.874 1.00 0.00 O ATOM 267 CB PHE A 22 -1.979 -2.019 -0.957 1.00 0.00 C ATOM 268 CG PHE A 22 -0.592 -1.557 -0.613 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.357 -0.827 0.541 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.477 -1.851 -1.444 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.918 -0.401 0.861 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.754 -1.428 -1.129 1.00 0.00 C ATOM 273 CZ PHE A 22 1.975 -0.700 0.025 1.00 0.00 C ATOM 0 H PHE A 22 -1.770 -4.994 -0.913 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.505 -2.875 0.943 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.006 -2.312 -2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.670 -1.184 -0.841 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.180 -0.588 1.198 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.310 -2.417 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.087 0.166 1.765 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.579 -1.666 -1.784 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.972 -0.366 0.272 1.00 0.00 H new ATOM 283 N TYR A 23 -4.790 -2.658 -0.523 1.00 0.00 N ATOM 284 CA TYR A 23 -6.169 -2.927 -0.913 1.00 0.00 C ATOM 285 C TYR A 23 -6.647 -1.922 -1.956 1.00 0.00 C ATOM 286 O TYR A 23 -7.457 -2.246 -2.825 1.00 0.00 O ATOM 287 CB TYR A 23 -7.085 -2.884 0.311 1.00 0.00 C ATOM 288 CG TYR A 23 -6.730 -3.904 1.369 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.444 -5.220 1.026 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.682 -3.552 2.712 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.120 -6.155 1.990 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.357 -4.480 3.683 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.077 -5.780 3.317 1.00 0.00 C ATOM 294 OH TYR A 23 -5.755 -6.708 4.281 1.00 0.00 O ATOM 0 H TYR A 23 -4.611 -1.692 -0.247 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.207 -3.924 -1.352 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.043 -1.887 0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.114 -3.048 -0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.476 -5.517 -0.012 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.903 -2.535 3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.902 -7.174 1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.322 -4.189 4.722 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.768 -6.281 5.163 1.00 0.00 H new ATOM 304 N THR A 24 -6.138 -0.697 -1.864 1.00 0.00 N ATOM 305 CA THR A 24 -6.511 0.358 -2.798 1.00 0.00 C ATOM 306 C THR A 24 -5.313 0.810 -3.625 1.00 0.00 C ATOM 307 O THR A 24 -4.244 1.088 -3.084 1.00 0.00 O ATOM 308 CB THR A 24 -7.102 1.576 -2.062 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.187 2.035 -1.061 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.434 1.224 -1.417 1.00 0.00 C ATOM 0 H THR A 24 -5.466 -0.411 -1.152 1.00 0.00 H new ATOM 0 HA THR A 24 -7.269 -0.060 -3.461 1.00 0.00 H new ATOM 0 HB THR A 24 -7.268 2.369 -2.792 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.569 2.810 -0.599 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.832 2.099 -0.903 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.137 0.903 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.289 0.417 -0.699 1.00 0.00 H new ATOM 318 N ASN A 25 -5.500 0.882 -4.938 1.00 0.00 N ATOM 319 CA ASN A 25 -4.433 1.301 -5.840 1.00 0.00 C ATOM 320 C ASN A 25 -3.702 2.521 -5.288 1.00 0.00 C ATOM 321 O ASN A 25 -2.480 2.513 -5.144 1.00 0.00 O ATOM 322 CB ASN A 25 -5.002 1.616 -7.225 1.00 0.00 C ATOM 323 CG ASN A 25 -6.263 2.456 -7.155 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.203 3.685 -7.116 1.00 0.00 O ATOM 325 ND2 ASN A 25 -7.414 1.794 -7.137 1.00 0.00 N ATOM 0 H ASN A 25 -6.380 0.656 -5.402 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.720 0.481 -5.926 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.250 2.143 -7.812 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.218 0.684 -7.747 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.296 2.305 -7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.417 0.775 -7.171 1.00 0.00 H new ATOM 332 N SER A 26 -4.460 3.569 -4.981 1.00 0.00 N ATOM 333 CA SER A 26 -3.885 4.799 -4.448 1.00 0.00 C ATOM 334 C SER A 26 -2.864 4.492 -3.357 1.00 0.00 C ATOM 335 O SER A 26 -1.759 5.033 -3.357 1.00 0.00 O ATOM 336 CB SER A 26 -4.986 5.703 -3.892 1.00 0.00 C ATOM 337 OG SER A 26 -4.488 6.999 -3.609 1.00 0.00 O ATOM 0 H SER A 26 -5.474 3.591 -5.092 1.00 0.00 H new ATOM 0 HA SER A 26 -3.377 5.316 -5.262 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.802 5.773 -4.612 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.399 5.262 -2.984 1.00 0.00 H new ATOM 0 HG SER A 26 -5.212 7.558 -3.256 1.00 0.00 H new ATOM 343 N GLN A 27 -3.243 3.620 -2.428 1.00 0.00 N ATOM 344 CA GLN A 27 -2.362 3.241 -1.330 1.00 0.00 C ATOM 345 C GLN A 27 -1.081 2.601 -1.856 1.00 0.00 C ATOM 346 O GLN A 27 0.022 3.045 -1.538 1.00 0.00 O ATOM 347 CB GLN A 27 -3.077 2.276 -0.384 1.00 0.00 C ATOM 348 CG GLN A 27 -3.884 2.973 0.700 1.00 0.00 C ATOM 349 CD GLN A 27 -3.063 3.269 1.940 1.00 0.00 C ATOM 350 OE1 GLN A 27 -2.736 2.368 2.712 1.00 0.00 O ATOM 351 NE2 GLN A 27 -2.725 4.538 2.136 1.00 0.00 N ATOM 0 H GLN A 27 -4.155 3.163 -2.414 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.096 4.145 -0.782 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.741 1.636 -0.965 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.338 1.626 0.085 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.287 3.905 0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.735 2.348 0.973 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.018 5.253 1.470 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.172 4.798 2.953 1.00 0.00 H new ATOM 360 N CYS A 28 -1.236 1.556 -2.661 1.00 0.00 N ATOM 361 CA CYS A 28 -0.092 0.853 -3.231 1.00 0.00 C ATOM 362 C CYS A 28 0.936 1.840 -3.775 1.00 0.00 C ATOM 363 O CYS A 28 2.132 1.718 -3.507 1.00 0.00 O ATOM 364 CB CYS A 28 -0.549 -0.091 -4.344 1.00 0.00 C ATOM 365 SG CYS A 28 0.806 -0.863 -5.259 1.00 0.00 S ATOM 0 H CYS A 28 -2.143 1.177 -2.934 1.00 0.00 H new ATOM 0 HA CYS A 28 0.375 0.268 -2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.172 -0.873 -3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.175 0.464 -5.042 1.00 0.00 H new ATOM 0 HG CYS A 28 0.320 -1.645 -6.177 1.00 0.00 H new ATOM 371 N TYR A 29 0.463 2.816 -4.542 1.00 0.00 N ATOM 372 CA TYR A 29 1.342 3.821 -5.128 1.00 0.00 C ATOM 373 C TYR A 29 1.950 4.709 -4.047 1.00 0.00 C ATOM 374 O TYR A 29 3.149 4.991 -4.061 1.00 0.00 O ATOM 375 CB TYR A 29 0.571 4.679 -6.133 1.00 0.00 C ATOM 376 CG TYR A 29 1.455 5.349 -7.161 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.014 6.597 -6.918 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.732 4.732 -8.375 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.821 7.213 -7.854 1.00 0.00 C ATOM 380 CE2 TYR A 29 2.540 5.340 -9.316 1.00 0.00 C ATOM 381 CZ TYR A 29 3.082 6.580 -9.052 1.00 0.00 C ATOM 382 OH TYR A 29 3.887 7.190 -9.986 1.00 0.00 O ATOM 0 H TYR A 29 -0.524 2.933 -4.772 1.00 0.00 H new ATOM 0 HA TYR A 29 2.150 3.303 -5.645 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.160 4.054 -6.646 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.013 5.443 -5.593 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.814 7.094 -5.980 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.309 3.761 -8.586 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.246 8.185 -7.650 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.746 4.846 -10.254 1.00 0.00 H new ATOM 0 HH TYR A 29 3.971 6.612 -10.773 1.00 0.00 H new ATOM 392 N SER A 30 1.115 5.146 -3.109 1.00 0.00 N ATOM 393 CA SER A 30 1.569 6.005 -2.022 1.00 0.00 C ATOM 394 C SER A 30 2.873 5.483 -1.426 1.00 0.00 C ATOM 395 O SER A 30 3.806 6.248 -1.179 1.00 0.00 O ATOM 396 CB SER A 30 0.497 6.094 -0.933 1.00 0.00 C ATOM 397 OG SER A 30 0.606 7.307 -0.209 1.00 0.00 O ATOM 0 H SER A 30 0.121 4.919 -3.080 1.00 0.00 H new ATOM 0 HA SER A 30 1.748 7.000 -2.428 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.492 6.024 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.596 5.249 -0.251 1.00 0.00 H new ATOM 0 HG SER A 30 -0.091 7.341 0.479 1.00 0.00 H new ATOM 403 N HIS A 31 2.930 4.175 -1.196 1.00 0.00 N ATOM 404 CA HIS A 31 4.120 3.550 -0.630 1.00 0.00 C ATOM 405 C HIS A 31 5.260 3.533 -1.643 1.00 0.00 C ATOM 406 O HIS A 31 6.385 3.922 -1.330 1.00 0.00 O ATOM 407 CB HIS A 31 3.805 2.124 -0.176 1.00 0.00 C ATOM 408 CG HIS A 31 4.991 1.210 -0.204 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.757 0.936 0.909 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.542 0.506 -1.221 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.728 0.103 0.579 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.619 -0.174 -0.708 1.00 0.00 N ATOM 0 H HIS A 31 2.167 3.528 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 31 4.433 4.138 0.233 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.404 2.154 0.837 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.024 1.712 -0.815 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.198 0.484 -2.245 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.482 -0.285 1.247 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.235 -0.793 -1.235 1.00 0.00 H new ATOM 420 N GLN A 32 4.961 3.080 -2.856 1.00 0.00 N ATOM 421 CA GLN A 32 5.962 3.012 -3.914 1.00 0.00 C ATOM 422 C GLN A 32 6.910 4.205 -3.844 1.00 0.00 C ATOM 423 O GLN A 32 8.130 4.041 -3.843 1.00 0.00 O ATOM 424 CB GLN A 32 5.284 2.964 -5.284 1.00 0.00 C ATOM 425 CG GLN A 32 6.082 2.203 -6.331 1.00 0.00 C ATOM 426 CD GLN A 32 5.419 2.219 -7.695 1.00 0.00 C ATOM 427 OE1 GLN A 32 5.637 3.131 -8.493 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.605 1.207 -7.969 1.00 0.00 N ATOM 0 H GLN A 32 4.034 2.755 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 32 6.543 2.101 -3.772 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.303 2.500 -5.179 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.119 3.983 -5.634 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.078 2.638 -6.410 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.210 1.171 -6.005 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.454 0.473 -7.277 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.131 1.164 -8.871 1.00 0.00 H new