USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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 28 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc=-0.00895 USER MOD Set 2.2: A 27 GLN : amide:sc= 0 X(o=-0.009,f=-0.0018) USER MOD Set 3.1: A 15 CYS SG : rot -149:sc= -1.91 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 0.0939 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -6.07! C(o=-7.9!,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= -0.994 (180deg=-1.23) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 0.597 (180deg=-0.524) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.07 K(o=-1.1,f=-4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.555 -10.252 -2.654 1.00 0.00 N ATOM 100 CA LYS A 11 -3.443 -9.103 -2.529 1.00 0.00 C ATOM 101 C LYS A 11 -3.805 -8.542 -3.900 1.00 0.00 C ATOM 102 O LYS A 11 -3.109 -8.764 -4.891 1.00 0.00 O ATOM 103 CB LYS A 11 -2.784 -8.014 -1.679 1.00 0.00 C ATOM 104 CG LYS A 11 -3.053 -8.158 -0.191 1.00 0.00 C ATOM 105 CD LYS A 11 -2.086 -7.325 0.634 1.00 0.00 C ATOM 106 CE LYS A 11 -2.393 -7.424 2.121 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.523 -6.525 2.927 1.00 0.00 N ATOM 0 HA LYS A 11 -4.358 -9.435 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.707 -8.034 -1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.141 -7.039 -2.012 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.076 -7.851 0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.967 -9.206 0.095 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.066 -7.661 0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.141 -6.283 0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.438 -7.169 2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.257 -8.454 2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.819 -6.558 3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.534 -6.837 2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.607 -5.551 2.573 1.00 0.00 H new ATOM 121 N PRO A 12 -4.919 -7.797 -3.961 1.00 0.00 N ATOM 122 CA PRO A 12 -5.396 -7.188 -5.206 1.00 0.00 C ATOM 123 C PRO A 12 -4.494 -6.053 -5.680 1.00 0.00 C ATOM 124 O PRO A 12 -4.600 -5.596 -6.818 1.00 0.00 O ATOM 125 CB PRO A 12 -6.779 -6.649 -4.830 1.00 0.00 C ATOM 126 CG PRO A 12 -6.711 -6.426 -3.358 1.00 0.00 C ATOM 127 CD PRO A 12 -5.797 -7.492 -2.819 1.00 0.00 C ATOM 0 HA PRO A 12 -5.410 -7.902 -6.029 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.001 -5.723 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.564 -7.360 -5.087 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.327 -5.431 -3.131 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.701 -6.496 -2.907 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.229 -7.137 -1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.353 -8.371 -2.493 1.00 0.00 H new ATOM 135 N PHE A 13 -3.606 -5.603 -4.800 1.00 0.00 N ATOM 136 CA PHE A 13 -2.685 -4.521 -5.128 1.00 0.00 C ATOM 137 C PHE A 13 -1.465 -4.548 -4.212 1.00 0.00 C ATOM 138 O PHE A 13 -1.576 -4.339 -3.004 1.00 0.00 O ATOM 139 CB PHE A 13 -3.392 -3.169 -5.015 1.00 0.00 C ATOM 140 CG PHE A 13 -4.573 -3.031 -5.933 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.800 -3.577 -5.591 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.456 -2.356 -7.137 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.888 -3.452 -6.434 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.541 -2.227 -7.984 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.758 -2.776 -7.631 1.00 0.00 C ATOM 0 H PHE A 13 -3.505 -5.971 -3.854 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.349 -4.663 -6.155 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.723 -3.026 -3.986 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.678 -2.375 -5.233 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.907 -4.106 -4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.506 -1.925 -7.417 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.839 -3.883 -6.157 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.437 -1.698 -8.920 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.607 -2.677 -8.291 1.00 0.00 H new ATOM 155 N LYS A 14 -0.300 -4.809 -4.795 1.00 0.00 N ATOM 156 CA LYS A 14 0.942 -4.863 -4.034 1.00 0.00 C ATOM 157 C LYS A 14 2.044 -4.073 -4.733 1.00 0.00 C ATOM 158 O LYS A 14 1.973 -3.821 -5.936 1.00 0.00 O ATOM 159 CB LYS A 14 1.384 -6.316 -3.843 1.00 0.00 C ATOM 160 CG LYS A 14 1.083 -7.205 -5.037 1.00 0.00 C ATOM 161 CD LYS A 14 1.638 -8.606 -4.843 1.00 0.00 C ATOM 162 CE LYS A 14 1.976 -9.261 -6.174 1.00 0.00 C ATOM 163 NZ LYS A 14 1.972 -10.747 -6.077 1.00 0.00 N ATOM 0 H LYS A 14 -0.190 -4.987 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 14 0.761 -4.413 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.456 -6.338 -3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.889 -6.725 -2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.005 -7.258 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.512 -6.764 -5.937 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.532 -8.561 -4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.909 -9.217 -4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.256 -8.944 -6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.957 -8.921 -6.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.207 -11.156 -7.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.677 -11.051 -5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.029 -11.073 -5.783 1.00 0.00 H new ATOM 177 N CYS A 15 3.062 -3.686 -3.972 1.00 0.00 N ATOM 178 CA CYS A 15 4.180 -2.926 -4.518 1.00 0.00 C ATOM 179 C CYS A 15 4.982 -3.770 -5.505 1.00 0.00 C ATOM 180 O CYS A 15 5.071 -4.990 -5.363 1.00 0.00 O ATOM 181 CB CYS A 15 5.091 -2.437 -3.391 1.00 0.00 C ATOM 182 SG CYS A 15 6.385 -1.274 -3.931 1.00 0.00 S ATOM 0 H CYS A 15 3.136 -3.886 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 15 3.775 -2.064 -5.049 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.480 -1.955 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.565 -3.299 -2.922 1.00 0.00 H new ATOM 0 HG CYS A 15 7.433 -1.409 -3.174 1.00 0.00 H new ATOM 187 N GLU A 16 5.564 -3.112 -6.503 1.00 0.00 N ATOM 188 CA GLU A 16 6.357 -3.803 -7.512 1.00 0.00 C ATOM 189 C GLU A 16 7.832 -3.828 -7.121 1.00 0.00 C ATOM 190 O GLU A 16 8.601 -4.653 -7.614 1.00 0.00 O ATOM 191 CB GLU A 16 6.191 -3.126 -8.874 1.00 0.00 C ATOM 192 CG GLU A 16 7.221 -2.043 -9.146 1.00 0.00 C ATOM 193 CD GLU A 16 7.138 -1.499 -10.559 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.054 -1.604 -11.171 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.155 -0.971 -11.053 1.00 0.00 O ATOM 0 H GLU A 16 5.501 -2.102 -6.634 1.00 0.00 H new ATOM 0 HA GLU A 16 5.999 -4.830 -7.579 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.256 -3.882 -9.656 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.194 -2.690 -8.934 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.080 -1.227 -8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.219 -2.445 -8.974 1.00 0.00 H new ATOM 202 N GLU A 17 8.219 -2.917 -6.234 1.00 0.00 N ATOM 203 CA GLU A 17 9.601 -2.834 -5.778 1.00 0.00 C ATOM 204 C GLU A 17 9.916 -3.953 -4.789 1.00 0.00 C ATOM 205 O GLU A 17 10.787 -4.788 -5.036 1.00 0.00 O ATOM 206 CB GLU A 17 9.867 -1.474 -5.128 1.00 0.00 C ATOM 207 CG GLU A 17 10.015 -0.340 -6.128 1.00 0.00 C ATOM 208 CD GLU A 17 11.354 -0.362 -6.840 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.839 -1.467 -7.160 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.917 0.728 -7.077 1.00 0.00 O ATOM 0 H GLU A 17 7.595 -2.226 -5.817 1.00 0.00 H new ATOM 0 HA GLU A 17 10.250 -2.946 -6.646 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.050 -1.241 -4.445 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.775 -1.539 -4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.215 -0.404 -6.865 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.898 0.613 -5.612 1.00 0.00 H new ATOM 217 N CYS A 18 9.202 -3.962 -3.669 1.00 0.00 N ATOM 218 CA CYS A 18 9.405 -4.976 -2.641 1.00 0.00 C ATOM 219 C CYS A 18 8.311 -6.039 -2.702 1.00 0.00 C ATOM 220 O CYS A 18 8.594 -7.236 -2.731 1.00 0.00 O ATOM 221 CB CYS A 18 9.427 -4.330 -1.254 1.00 0.00 C ATOM 222 SG CYS A 18 7.984 -3.276 -0.903 1.00 0.00 S ATOM 0 H CYS A 18 8.477 -3.278 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 18 10.366 -5.457 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.482 -5.115 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.333 -3.731 -1.158 1.00 0.00 H new ATOM 0 HG CYS A 18 8.092 -2.776 0.292 1.00 0.00 H new ATOM 227 N GLY A 19 7.059 -5.591 -2.721 1.00 0.00 N ATOM 228 CA GLY A 19 5.942 -6.515 -2.778 1.00 0.00 C ATOM 229 C GLY A 19 4.939 -6.282 -1.665 1.00 0.00 C ATOM 230 O GLY A 19 4.124 -7.153 -1.361 1.00 0.00 O ATOM 0 H GLY A 19 6.799 -4.605 -2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.441 -6.416 -3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.316 -7.537 -2.717 1.00 0.00 H new ATOM 234 N LYS A 20 4.998 -5.103 -1.055 1.00 0.00 N ATOM 235 CA LYS A 20 4.089 -4.757 0.031 1.00 0.00 C ATOM 236 C LYS A 20 2.649 -5.104 -0.333 1.00 0.00 C ATOM 237 O LYS A 20 2.336 -5.354 -1.496 1.00 0.00 O ATOM 238 CB LYS A 20 4.198 -3.266 0.359 1.00 0.00 C ATOM 239 CG LYS A 20 3.881 -2.937 1.808 1.00 0.00 C ATOM 240 CD LYS A 20 4.391 -1.558 2.191 1.00 0.00 C ATOM 241 CE LYS A 20 3.828 -1.108 3.531 1.00 0.00 C ATOM 242 NZ LYS A 20 2.377 -0.786 3.442 1.00 0.00 N ATOM 0 H LYS A 20 5.666 -4.371 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 20 4.373 -5.338 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.208 -2.925 0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.520 -2.710 -0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.803 -2.984 1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.331 -3.686 2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.480 -1.572 2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.115 -0.839 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.981 -1.893 4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.374 -0.231 3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.216 0.187 3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.062 -0.873 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.838 -1.447 4.037 1.00 0.00 H new ATOM 256 N GLY A 21 1.776 -5.115 0.670 1.00 0.00 N ATOM 257 CA GLY A 21 0.379 -5.432 0.433 1.00 0.00 C ATOM 258 C GLY A 21 -0.521 -4.221 0.576 1.00 0.00 C ATOM 259 O GLY A 21 -0.304 -3.375 1.444 1.00 0.00 O ATOM 0 H GLY A 21 2.011 -4.910 1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.268 -5.847 -0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.060 -6.203 1.134 1.00 0.00 H new ATOM 263 N PHE A 22 -1.536 -4.136 -0.278 1.00 0.00 N ATOM 264 CA PHE A 22 -2.472 -3.018 -0.245 1.00 0.00 C ATOM 265 C PHE A 22 -3.866 -3.463 -0.676 1.00 0.00 C ATOM 266 O PHE A 22 -4.046 -4.568 -1.187 1.00 0.00 O ATOM 267 CB PHE A 22 -1.981 -1.888 -1.152 1.00 0.00 C ATOM 268 CG PHE A 22 -0.549 -1.504 -0.911 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.203 -0.716 0.175 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.450 -1.930 -1.771 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.114 -0.361 0.400 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.769 -1.579 -1.550 1.00 0.00 C ATOM 273 CZ PHE A 22 2.101 -0.792 -0.465 1.00 0.00 C ATOM 0 H PHE A 22 -1.731 -4.828 -1.001 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.528 -2.653 0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.097 -2.192 -2.192 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.613 -1.013 -1.003 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.971 -0.375 0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.196 -2.543 -2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.371 0.252 1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.539 -1.920 -2.226 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.130 -0.514 -0.293 1.00 0.00 H new ATOM 283 N TYR A 23 -4.849 -2.594 -0.466 1.00 0.00 N ATOM 284 CA TYR A 23 -6.228 -2.898 -0.829 1.00 0.00 C ATOM 285 C TYR A 23 -6.731 -1.939 -1.904 1.00 0.00 C ATOM 286 O TYR A 23 -7.576 -2.296 -2.726 1.00 0.00 O ATOM 287 CB TYR A 23 -7.131 -2.820 0.403 1.00 0.00 C ATOM 288 CG TYR A 23 -6.786 -3.833 1.471 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.496 -5.150 1.139 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.751 -3.472 2.812 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.181 -6.080 2.111 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.436 -4.395 3.791 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.152 -5.697 3.436 1.00 0.00 C ATOM 294 OH TYR A 23 -5.839 -6.618 4.409 1.00 0.00 O ATOM 0 H TYR A 23 -4.716 -1.674 -0.046 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.257 -3.912 -1.229 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.065 -1.819 0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.166 -2.968 0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.517 -5.453 0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.974 -2.453 3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.959 -7.100 1.835 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.412 -4.098 4.829 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.862 -6.186 5.288 1.00 0.00 H new ATOM 304 N THR A 24 -6.205 -0.718 -1.893 1.00 0.00 N ATOM 305 CA THR A 24 -6.600 0.293 -2.865 1.00 0.00 C ATOM 306 C THR A 24 -5.398 0.792 -3.659 1.00 0.00 C ATOM 307 O THR A 24 -4.341 1.070 -3.094 1.00 0.00 O ATOM 308 CB THR A 24 -7.282 1.493 -2.181 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.386 2.097 -1.242 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.554 1.059 -1.469 1.00 0.00 C ATOM 0 H THR A 24 -5.504 -0.406 -1.221 1.00 0.00 H new ATOM 0 HA THR A 24 -7.309 -0.181 -3.544 1.00 0.00 H new ATOM 0 HB THR A 24 -7.545 2.219 -2.950 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.827 2.860 -0.813 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.018 1.923 -0.994 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.246 0.627 -2.192 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.311 0.315 -0.711 1.00 0.00 H new ATOM 318 N ASN A 25 -5.568 0.903 -4.973 1.00 0.00 N ATOM 319 CA ASN A 25 -4.495 1.368 -5.845 1.00 0.00 C ATOM 320 C ASN A 25 -3.792 2.581 -5.243 1.00 0.00 C ATOM 321 O ASN A 25 -2.582 2.561 -5.018 1.00 0.00 O ATOM 322 CB ASN A 25 -5.050 1.720 -7.227 1.00 0.00 C ATOM 323 CG ASN A 25 -3.987 2.279 -8.152 1.00 0.00 C ATOM 324 OD1 ASN A 25 -3.349 3.286 -7.845 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.791 1.625 -9.291 1.00 0.00 N ATOM 0 H ASN A 25 -6.437 0.678 -5.457 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.768 0.562 -5.947 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.488 0.829 -7.677 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.853 2.449 -7.118 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.088 1.953 -9.953 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.343 0.794 -9.504 1.00 0.00 H new ATOM 332 N SER A 26 -4.559 3.635 -4.984 1.00 0.00 N ATOM 333 CA SER A 26 -4.010 4.858 -4.411 1.00 0.00 C ATOM 334 C SER A 26 -2.995 4.537 -3.318 1.00 0.00 C ATOM 335 O SER A 26 -1.888 5.076 -3.307 1.00 0.00 O ATOM 336 CB SER A 26 -5.131 5.728 -3.842 1.00 0.00 C ATOM 337 OG SER A 26 -4.614 6.919 -3.274 1.00 0.00 O ATOM 0 H SER A 26 -5.563 3.667 -5.162 1.00 0.00 H new ATOM 0 HA SER A 26 -3.503 5.406 -5.205 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.840 5.976 -4.632 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.681 5.169 -3.085 1.00 0.00 H new ATOM 0 HG SER A 26 -5.351 7.459 -2.919 1.00 0.00 H new ATOM 343 N GLN A 27 -3.381 3.656 -2.401 1.00 0.00 N ATOM 344 CA GLN A 27 -2.505 3.264 -1.303 1.00 0.00 C ATOM 345 C GLN A 27 -1.207 2.663 -1.830 1.00 0.00 C ATOM 346 O GLN A 27 -0.116 3.141 -1.514 1.00 0.00 O ATOM 347 CB GLN A 27 -3.213 2.260 -0.392 1.00 0.00 C ATOM 348 CG GLN A 27 -3.990 2.909 0.742 1.00 0.00 C ATOM 349 CD GLN A 27 -4.535 1.898 1.731 1.00 0.00 C ATOM 350 OE1 GLN A 27 -3.782 1.133 2.334 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.852 1.888 1.902 1.00 0.00 N ATOM 0 H GLN A 27 -4.294 3.200 -2.396 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.263 4.158 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.896 1.658 -0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.473 1.579 0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.341 3.611 1.266 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.816 3.487 0.327 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.439 2.540 1.381 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.277 1.228 2.554 1.00 0.00 H new ATOM 360 N CYS A 28 -1.330 1.613 -2.634 1.00 0.00 N ATOM 361 CA CYS A 28 -0.166 0.945 -3.205 1.00 0.00 C ATOM 362 C CYS A 28 0.873 1.962 -3.664 1.00 0.00 C ATOM 363 O CYS A 28 2.050 1.865 -3.314 1.00 0.00 O ATOM 364 CB CYS A 28 -0.585 0.060 -4.379 1.00 0.00 C ATOM 365 SG CYS A 28 0.801 -0.659 -5.292 1.00 0.00 S ATOM 0 H CYS A 28 -2.225 1.206 -2.905 1.00 0.00 H new ATOM 0 HA CYS A 28 0.280 0.321 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.217 -0.746 -4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.192 0.649 -5.066 1.00 0.00 H new ATOM 0 HG CYS A 28 0.346 -1.393 -6.264 1.00 0.00 H new ATOM 371 N TYR A 29 0.432 2.937 -4.451 1.00 0.00 N ATOM 372 CA TYR A 29 1.324 3.971 -4.962 1.00 0.00 C ATOM 373 C TYR A 29 1.974 4.744 -3.818 1.00 0.00 C ATOM 374 O TYR A 29 3.197 4.867 -3.753 1.00 0.00 O ATOM 375 CB TYR A 29 0.558 4.932 -5.872 1.00 0.00 C ATOM 376 CG TYR A 29 1.438 5.660 -6.863 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.596 6.306 -6.450 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.111 5.700 -8.213 1.00 0.00 C ATOM 379 CE1 TYR A 29 3.403 6.972 -7.352 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.912 6.363 -9.122 1.00 0.00 C ATOM 381 CZ TYR A 29 3.057 6.998 -8.687 1.00 0.00 C ATOM 382 OH TYR A 29 3.858 7.660 -9.588 1.00 0.00 O ATOM 0 H TYR A 29 -0.539 3.033 -4.749 1.00 0.00 H new ATOM 0 HA TYR A 29 2.110 3.484 -5.540 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.203 4.374 -6.417 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.036 5.664 -5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.870 6.287 -5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.215 5.204 -8.557 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.300 7.470 -7.014 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.643 6.384 -10.168 1.00 0.00 H new ATOM 0 HH TYR A 29 3.474 7.582 -10.486 1.00 0.00 H new ATOM 392 N SER A 30 1.146 5.263 -2.918 1.00 0.00 N ATOM 393 CA SER A 30 1.637 6.027 -1.777 1.00 0.00 C ATOM 394 C SER A 30 2.954 5.452 -1.265 1.00 0.00 C ATOM 395 O SER A 30 3.955 6.161 -1.157 1.00 0.00 O ATOM 396 CB SER A 30 0.599 6.033 -0.654 1.00 0.00 C ATOM 397 OG SER A 30 0.926 6.990 0.338 1.00 0.00 O ATOM 0 H SER A 30 0.131 5.168 -2.957 1.00 0.00 H new ATOM 0 HA SER A 30 1.811 7.052 -2.106 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.386 6.254 -1.066 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.541 5.042 -0.203 1.00 0.00 H new ATOM 0 HG SER A 30 0.246 6.975 1.044 1.00 0.00 H new ATOM 403 N HIS A 31 2.946 4.160 -0.951 1.00 0.00 N ATOM 404 CA HIS A 31 4.139 3.487 -0.450 1.00 0.00 C ATOM 405 C HIS A 31 5.220 3.427 -1.525 1.00 0.00 C ATOM 406 O HIS A 31 6.382 3.741 -1.267 1.00 0.00 O ATOM 407 CB HIS A 31 3.794 2.075 0.022 1.00 0.00 C ATOM 408 CG HIS A 31 4.934 1.110 -0.091 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.709 0.731 0.985 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.427 0.444 -1.161 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.631 -0.124 0.581 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.481 -0.316 -0.718 1.00 0.00 N ATOM 0 H HIS A 31 2.126 3.559 -1.035 1.00 0.00 H new ATOM 0 HA HIS A 31 4.522 4.060 0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.467 2.118 1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.953 1.701 -0.562 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.060 0.500 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.380 -0.587 1.206 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.055 -0.929 -1.297 1.00 0.00 H new ATOM 420 N GLN A 32 4.829 3.022 -2.728 1.00 0.00 N ATOM 421 CA GLN A 32 5.766 2.919 -3.841 1.00 0.00 C ATOM 422 C GLN A 32 6.703 4.122 -3.876 1.00 0.00 C ATOM 423 O GLN A 32 7.880 3.995 -4.216 1.00 0.00 O ATOM 424 CB GLN A 32 5.008 2.810 -5.165 1.00 0.00 C ATOM 425 CG GLN A 32 4.692 1.379 -5.569 1.00 0.00 C ATOM 426 CD GLN A 32 4.412 1.239 -7.052 1.00 0.00 C ATOM 427 OE1 GLN A 32 3.257 1.185 -7.475 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.470 1.181 -7.852 1.00 0.00 N ATOM 0 H GLN A 32 3.870 2.760 -2.958 1.00 0.00 H new ATOM 0 HA GLN A 32 6.364 2.019 -3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.077 3.371 -5.088 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.599 3.279 -5.952 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.530 0.736 -5.299 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.827 1.029 -5.005 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.410 1.229 -7.459 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.343 1.088 -8.860 1.00 0.00 H new