USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= -0.019 USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -1.03 USER MOD Set 2.2: A 18 CYS SG : rot -59:sc= -0.531 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.34 K(o=-3.2,f=-7.2) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.99 K(o=-3.2,f=-5) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00317 USER MOD Single : A 14 ASN : amide:sc= -1.17 K(o=-1.2,f=-5.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.012) USER MOD Single : A 26 SER OG : rot 180:sc= -0.127 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -163:sc=-0.00727 (180deg=-0.151) USER MOD Single : A 32 GLN : amide:sc= -0.0684 X(o=-0.068,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.968 -8.048 3.470 1.00 0.00 N ATOM 103 CA LYS A 11 -6.297 -6.628 3.432 1.00 0.00 C ATOM 104 C LYS A 11 -6.755 -6.213 2.038 1.00 0.00 C ATOM 105 O LYS A 11 -6.257 -6.701 1.024 1.00 0.00 O ATOM 106 CB LYS A 11 -5.086 -5.792 3.853 1.00 0.00 C ATOM 107 CG LYS A 11 -4.915 -5.684 5.359 1.00 0.00 C ATOM 108 CD LYS A 11 -3.460 -5.465 5.740 1.00 0.00 C ATOM 109 CE LYS A 11 -3.265 -5.520 7.248 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.116 -4.682 7.689 1.00 0.00 N ATOM 0 HA LYS A 11 -7.114 -6.451 4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.185 -6.231 3.424 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.183 -4.790 3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.519 -4.859 5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.284 -6.593 5.834 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.840 -6.224 5.264 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.126 -4.498 5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.174 -5.180 7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.101 -6.553 7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.016 -4.746 8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.244 -5.022 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.284 -3.692 7.418 1.00 0.00 H new ATOM 124 N PRO A 12 -7.726 -5.289 1.984 1.00 0.00 N ATOM 125 CA PRO A 12 -8.271 -4.786 0.720 1.00 0.00 C ATOM 126 C PRO A 12 -7.270 -3.921 -0.039 1.00 0.00 C ATOM 127 O PRO A 12 -7.301 -3.853 -1.268 1.00 0.00 O ATOM 128 CB PRO A 12 -9.475 -3.950 1.160 1.00 0.00 C ATOM 129 CG PRO A 12 -9.158 -3.534 2.555 1.00 0.00 C ATOM 130 CD PRO A 12 -8.366 -4.663 3.154 1.00 0.00 C ATOM 0 HA PRO A 12 -8.525 -5.595 0.035 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.615 -3.085 0.511 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.396 -4.531 1.120 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.585 -2.607 2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.069 -3.351 3.124 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.628 -4.301 3.870 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.007 -5.366 3.685 1.00 0.00 H new ATOM 138 N TYR A 13 -6.385 -3.262 0.700 1.00 0.00 N ATOM 139 CA TYR A 13 -5.376 -2.400 0.096 1.00 0.00 C ATOM 140 C TYR A 13 -4.010 -3.080 0.090 1.00 0.00 C ATOM 141 O TYR A 13 -3.615 -3.710 1.070 1.00 0.00 O ATOM 142 CB TYR A 13 -5.294 -1.071 0.849 1.00 0.00 C ATOM 143 CG TYR A 13 -6.633 -0.391 1.026 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.135 0.462 0.051 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.396 -0.603 2.167 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.358 1.086 0.209 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.620 0.015 2.333 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.097 0.859 1.351 1.00 0.00 C ATOM 149 OH TYR A 13 -10.316 1.477 1.512 1.00 0.00 O ATOM 0 H TYR A 13 -6.346 -3.308 1.718 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.670 -2.208 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.852 -1.246 1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.623 -0.400 0.312 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.560 0.640 -0.846 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.026 -1.263 2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.733 1.748 -0.558 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.201 -0.161 3.226 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.708 1.210 2.370 1.00 0.00 H new ATOM 159 N ASN A 14 -3.294 -2.945 -1.021 1.00 0.00 N ATOM 160 CA ASN A 14 -1.972 -3.546 -1.156 1.00 0.00 C ATOM 161 C ASN A 14 -1.067 -2.680 -2.026 1.00 0.00 C ATOM 162 O ASN A 14 -1.498 -2.142 -3.047 1.00 0.00 O ATOM 163 CB ASN A 14 -2.085 -4.949 -1.756 1.00 0.00 C ATOM 164 CG ASN A 14 -0.752 -5.671 -1.792 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.229 -5.161 -2.333 1.00 0.00 O ATOM 166 ND2 ASN A 14 -0.712 -6.867 -1.215 1.00 0.00 N ATOM 0 H ASN A 14 -3.607 -2.425 -1.841 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.530 -3.618 -0.162 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.797 -5.534 -1.173 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.484 -4.878 -2.768 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.157 -7.401 -1.209 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.550 -7.251 -0.778 1.00 0.00 H new ATOM 173 N CYS A 15 0.190 -2.549 -1.616 1.00 0.00 N ATOM 174 CA CYS A 15 1.158 -1.748 -2.356 1.00 0.00 C ATOM 175 C CYS A 15 1.913 -2.606 -3.367 1.00 0.00 C ATOM 176 O CYS A 15 2.806 -3.373 -3.003 1.00 0.00 O ATOM 177 CB CYS A 15 2.145 -1.084 -1.395 1.00 0.00 C ATOM 178 SG CYS A 15 3.203 0.179 -2.170 1.00 0.00 S ATOM 0 H CYS A 15 0.563 -2.988 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 15 0.614 -0.974 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.587 -0.624 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.779 -1.853 -0.954 1.00 0.00 H new ATOM 0 HG CYS A 15 2.729 1.361 -1.910 1.00 0.00 H new ATOM 183 N LYS A 16 1.550 -2.472 -4.638 1.00 0.00 N ATOM 184 CA LYS A 16 2.194 -3.232 -5.703 1.00 0.00 C ATOM 185 C LYS A 16 3.652 -2.816 -5.863 1.00 0.00 C ATOM 186 O LYS A 16 4.495 -3.618 -6.264 1.00 0.00 O ATOM 187 CB LYS A 16 1.447 -3.032 -7.023 1.00 0.00 C ATOM 188 CG LYS A 16 1.679 -1.670 -7.653 1.00 0.00 C ATOM 189 CD LYS A 16 0.654 -0.654 -7.178 1.00 0.00 C ATOM 190 CE LYS A 16 0.735 0.636 -7.980 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.570 1.353 -8.010 1.00 0.00 N ATOM 0 H LYS A 16 0.812 -1.843 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 16 2.164 -4.287 -5.432 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.756 -3.806 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.379 -3.166 -6.850 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.681 -1.320 -7.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.630 -1.757 -8.738 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.347 -1.077 -7.267 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.816 -0.438 -6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.496 1.285 -7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.049 0.411 -8.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.473 2.227 -8.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.291 0.743 -8.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.858 1.591 -7.039 1.00 0.00 H new ATOM 205 N GLU A 17 3.943 -1.558 -5.547 1.00 0.00 N ATOM 206 CA GLU A 17 5.300 -1.037 -5.657 1.00 0.00 C ATOM 207 C GLU A 17 6.285 -1.920 -4.896 1.00 0.00 C ATOM 208 O GLU A 17 7.252 -2.427 -5.466 1.00 0.00 O ATOM 209 CB GLU A 17 5.365 0.396 -5.123 1.00 0.00 C ATOM 210 CG GLU A 17 4.823 1.432 -6.093 1.00 0.00 C ATOM 211 CD GLU A 17 5.715 1.620 -7.305 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.888 2.008 -7.122 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.241 1.380 -8.434 1.00 0.00 O ATOM 0 H GLU A 17 3.257 -0.881 -5.213 1.00 0.00 H new ATOM 0 HA GLU A 17 5.578 -1.037 -6.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.802 0.453 -4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.401 0.640 -4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.828 1.131 -6.422 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.713 2.385 -5.576 1.00 0.00 H new ATOM 220 N CYS A 18 6.032 -2.100 -3.603 1.00 0.00 N ATOM 221 CA CYS A 18 6.895 -2.921 -2.762 1.00 0.00 C ATOM 222 C CYS A 18 6.239 -4.264 -2.456 1.00 0.00 C ATOM 223 O CYS A 18 6.888 -5.308 -2.499 1.00 0.00 O ATOM 224 CB CYS A 18 7.216 -2.189 -1.457 1.00 0.00 C ATOM 225 SG CYS A 18 5.760 -1.857 -0.414 1.00 0.00 S ATOM 0 H CYS A 18 5.236 -1.688 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 18 7.822 -3.105 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.931 -2.782 -0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.703 -1.243 -1.694 1.00 0.00 H new ATOM 0 HG CYS A 18 4.903 -1.141 -1.080 1.00 0.00 H new ATOM 230 N GLY A 19 4.946 -4.228 -2.148 1.00 0.00 N ATOM 231 CA GLY A 19 4.223 -5.448 -1.839 1.00 0.00 C ATOM 232 C GLY A 19 3.726 -5.482 -0.408 1.00 0.00 C ATOM 233 O GLY A 19 3.618 -6.549 0.196 1.00 0.00 O ATOM 0 H GLY A 19 4.387 -3.376 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.375 -5.546 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.872 -6.306 -2.015 1.00 0.00 H new ATOM 237 N LYS A 20 3.423 -4.309 0.139 1.00 0.00 N ATOM 238 CA LYS A 20 2.935 -4.207 1.509 1.00 0.00 C ATOM 239 C LYS A 20 1.415 -4.324 1.555 1.00 0.00 C ATOM 240 O LYS A 20 0.767 -4.526 0.528 1.00 0.00 O ATOM 241 CB LYS A 20 3.373 -2.878 2.131 1.00 0.00 C ATOM 242 CG LYS A 20 4.743 -2.936 2.785 1.00 0.00 C ATOM 243 CD LYS A 20 4.922 -1.821 3.802 1.00 0.00 C ATOM 244 CE LYS A 20 6.076 -2.111 4.749 1.00 0.00 C ATOM 245 NZ LYS A 20 5.703 -3.109 5.789 1.00 0.00 N ATOM 0 H LYS A 20 3.507 -3.416 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 20 3.363 -5.029 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.381 -2.109 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.637 -2.574 2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.873 -3.901 3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.516 -2.860 2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.103 -0.880 3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.002 -1.698 4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.929 -2.481 4.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.392 -1.186 5.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.480 -3.204 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.844 -2.792 6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.524 -4.029 5.339 1.00 0.00 H new ATOM 259 N SER A 21 0.852 -4.196 2.753 1.00 0.00 N ATOM 260 CA SER A 21 -0.592 -4.291 2.932 1.00 0.00 C ATOM 261 C SER A 21 -1.089 -3.230 3.910 1.00 0.00 C ATOM 262 O SER A 21 -0.350 -2.786 4.790 1.00 0.00 O ATOM 263 CB SER A 21 -0.975 -5.684 3.436 1.00 0.00 C ATOM 264 OG SER A 21 -0.406 -5.940 4.708 1.00 0.00 O ATOM 0 H SER A 21 1.374 -4.026 3.613 1.00 0.00 H new ATOM 0 HA SER A 21 -1.065 -4.120 1.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.060 -5.767 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.637 -6.437 2.725 1.00 0.00 H new ATOM 0 HG SER A 21 -0.667 -6.835 5.009 1.00 0.00 H new ATOM 270 N PHE A 22 -2.345 -2.828 3.750 1.00 0.00 N ATOM 271 CA PHE A 22 -2.942 -1.819 4.617 1.00 0.00 C ATOM 272 C PHE A 22 -4.424 -2.101 4.840 1.00 0.00 C ATOM 273 O PHE A 22 -5.101 -2.648 3.969 1.00 0.00 O ATOM 274 CB PHE A 22 -2.761 -0.425 4.012 1.00 0.00 C ATOM 275 CG PHE A 22 -1.323 -0.038 3.816 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.582 0.480 4.865 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.713 -0.192 2.581 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.741 0.837 4.688 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.610 0.162 2.398 1.00 0.00 C ATOM 280 CZ PHE A 22 1.338 0.679 3.453 1.00 0.00 C ATOM 0 H PHE A 22 -2.970 -3.186 3.027 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.435 -1.858 5.581 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.274 -0.386 3.051 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.241 0.308 4.660 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.044 0.606 5.833 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.278 -0.593 1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.308 1.239 5.515 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.075 0.035 1.431 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.372 0.959 3.312 1.00 0.00 H new ATOM 290 N ARG A 23 -4.922 -1.724 6.014 1.00 0.00 N ATOM 291 CA ARG A 23 -6.324 -1.938 6.353 1.00 0.00 C ATOM 292 C ARG A 23 -7.211 -0.896 5.679 1.00 0.00 C ATOM 293 O ARG A 23 -8.268 -1.222 5.137 1.00 0.00 O ATOM 294 CB ARG A 23 -6.518 -1.884 7.869 1.00 0.00 C ATOM 295 CG ARG A 23 -5.698 -2.917 8.625 1.00 0.00 C ATOM 296 CD ARG A 23 -6.333 -3.262 9.963 1.00 0.00 C ATOM 297 NE ARG A 23 -6.250 -2.154 10.911 1.00 0.00 N ATOM 298 CZ ARG A 23 -7.017 -2.051 11.990 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.920 -2.985 12.257 1.00 0.00 N ATOM 300 NH2 ARG A 23 -6.882 -1.013 12.805 1.00 0.00 N ATOM 0 H ARG A 23 -4.376 -1.269 6.745 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.613 -2.925 5.991 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.252 -0.889 8.226 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.573 -2.032 8.097 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.604 -3.820 8.022 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.690 -2.535 8.787 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.378 -3.530 9.810 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.838 -4.137 10.384 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.565 -1.419 10.734 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.026 -3.785 11.633 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.508 -2.904 13.086 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.188 -0.293 12.603 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.472 -0.935 13.634 1.00 0.00 H new ATOM 314 N TRP A 24 -6.775 0.358 5.716 1.00 0.00 N ATOM 315 CA TRP A 24 -7.531 1.448 5.110 1.00 0.00 C ATOM 316 C TRP A 24 -6.821 1.977 3.868 1.00 0.00 C ATOM 317 O TRP A 24 -5.697 1.577 3.567 1.00 0.00 O ATOM 318 CB TRP A 24 -7.731 2.581 6.118 1.00 0.00 C ATOM 319 CG TRP A 24 -8.860 2.333 7.073 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.805 2.378 8.436 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.211 1.999 6.734 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.041 2.093 8.966 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.920 1.858 7.943 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.890 1.808 5.528 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.274 1.533 7.978 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.234 1.486 5.564 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.914 1.352 6.782 1.00 0.00 C ATOM 0 H TRP A 24 -5.902 0.645 6.159 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.505 1.060 4.813 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.810 2.721 6.684 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.918 3.509 5.578 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.921 2.604 9.013 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.267 2.062 9.960 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.374 1.910 4.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.800 1.428 8.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.769 1.335 4.638 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.964 1.101 6.777 1.00 0.00 H new ATOM 338 N ALA A 25 -7.485 2.878 3.151 1.00 0.00 N ATOM 339 CA ALA A 25 -6.916 3.462 1.943 1.00 0.00 C ATOM 340 C ALA A 25 -5.832 4.479 2.283 1.00 0.00 C ATOM 341 O ALA A 25 -4.703 4.381 1.803 1.00 0.00 O ATOM 342 CB ALA A 25 -8.008 4.112 1.106 1.00 0.00 C ATOM 0 H ALA A 25 -8.417 3.219 3.386 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.457 2.661 1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.569 4.544 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.746 3.361 0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.493 4.897 1.686 1.00 0.00 H new ATOM 348 N SER A 26 -6.183 5.456 3.114 1.00 0.00 N ATOM 349 CA SER A 26 -5.241 6.494 3.515 1.00 0.00 C ATOM 350 C SER A 26 -3.890 5.888 3.884 1.00 0.00 C ATOM 351 O SER A 26 -2.850 6.303 3.371 1.00 0.00 O ATOM 352 CB SER A 26 -5.797 7.288 4.698 1.00 0.00 C ATOM 353 OG SER A 26 -6.032 6.444 5.812 1.00 0.00 O ATOM 0 H SER A 26 -7.113 5.550 3.522 1.00 0.00 H new ATOM 0 HA SER A 26 -5.099 7.168 2.670 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.095 8.074 4.975 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.726 7.778 4.407 1.00 0.00 H new ATOM 0 HG SER A 26 -6.386 6.975 6.556 1.00 0.00 H new ATOM 359 N CYS A 27 -3.914 4.905 4.777 1.00 0.00 N ATOM 360 CA CYS A 27 -2.692 4.241 5.217 1.00 0.00 C ATOM 361 C CYS A 27 -1.779 3.942 4.032 1.00 0.00 C ATOM 362 O CYS A 27 -0.584 4.241 4.064 1.00 0.00 O ATOM 363 CB CYS A 27 -3.028 2.946 5.956 1.00 0.00 C ATOM 364 SG CYS A 27 -3.854 3.196 7.545 1.00 0.00 S ATOM 0 H CYS A 27 -4.766 4.550 5.211 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.168 4.913 5.897 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.666 2.332 5.320 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.108 2.385 6.121 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.099 2.043 8.093 1.00 0.00 H new ATOM 370 N LEU A 28 -2.348 3.350 2.988 1.00 0.00 N ATOM 371 CA LEU A 28 -1.585 3.009 1.792 1.00 0.00 C ATOM 372 C LEU A 28 -1.030 4.263 1.124 1.00 0.00 C ATOM 373 O LEU A 28 0.145 4.315 0.758 1.00 0.00 O ATOM 374 CB LEU A 28 -2.464 2.238 0.806 1.00 0.00 C ATOM 375 CG LEU A 28 -1.938 2.141 -0.627 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.554 1.510 -0.646 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.901 1.344 -1.495 1.00 0.00 C ATOM 0 H LEU A 28 -3.335 3.096 2.945 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.747 2.379 2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.605 1.227 1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.446 2.709 0.780 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.861 3.149 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.196 1.449 -1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.132 2.120 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.605 0.508 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.511 1.285 -2.511 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.010 0.338 -1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.873 1.837 -1.507 1.00 0.00 H new ATOM 389 N LEU A 29 -1.881 5.271 0.971 1.00 0.00 N ATOM 390 CA LEU A 29 -1.475 6.527 0.349 1.00 0.00 C ATOM 391 C LEU A 29 -0.273 7.128 1.070 1.00 0.00 C ATOM 392 O LEU A 29 0.733 7.468 0.446 1.00 0.00 O ATOM 393 CB LEU A 29 -2.638 7.521 0.355 1.00 0.00 C ATOM 394 CG LEU A 29 -2.268 8.987 0.130 1.00 0.00 C ATOM 395 CD1 LEU A 29 -1.830 9.213 -1.309 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.440 9.892 0.481 1.00 0.00 C ATOM 0 H LEU A 29 -2.856 5.244 1.269 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.189 6.318 -0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.348 7.224 -0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.154 7.440 1.312 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.433 9.236 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.571 10.262 -1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.961 8.592 -1.527 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.644 8.947 -1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.159 10.932 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.294 9.642 -0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.708 9.751 1.528 1.00 0.00 H new ATOM 408 N LYS A 30 -0.383 7.255 2.388 1.00 0.00 N ATOM 409 CA LYS A 30 0.695 7.811 3.196 1.00 0.00 C ATOM 410 C LYS A 30 2.011 7.090 2.920 1.00 0.00 C ATOM 411 O LYS A 30 3.084 7.691 2.976 1.00 0.00 O ATOM 412 CB LYS A 30 0.349 7.711 4.684 1.00 0.00 C ATOM 413 CG LYS A 30 -0.395 8.923 5.218 1.00 0.00 C ATOM 414 CD LYS A 30 -1.881 8.846 4.908 1.00 0.00 C ATOM 415 CE LYS A 30 -2.702 9.642 5.910 1.00 0.00 C ATOM 416 NZ LYS A 30 -2.751 8.976 7.241 1.00 0.00 N ATOM 0 H LYS A 30 -1.209 6.980 2.919 1.00 0.00 H new ATOM 0 HA LYS A 30 0.813 8.860 2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.258 6.821 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.269 7.579 5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.250 8.994 6.296 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.023 9.830 4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.064 9.226 3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.202 7.804 4.919 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.275 10.639 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.716 9.769 5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.531 9.376 7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.904 7.955 7.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.852 9.131 7.740 1.00 0.00 H new ATOM 430 N HIS A 31 1.920 5.798 2.620 1.00 0.00 N ATOM 431 CA HIS A 31 3.104 4.995 2.333 1.00 0.00 C ATOM 432 C HIS A 31 3.585 5.230 0.904 1.00 0.00 C ATOM 433 O HIS A 31 4.784 5.362 0.658 1.00 0.00 O ATOM 434 CB HIS A 31 2.803 3.511 2.545 1.00 0.00 C ATOM 435 CG HIS A 31 3.819 2.600 1.929 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.097 2.452 2.426 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.740 1.786 0.850 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.760 1.587 1.678 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.959 1.168 0.716 1.00 0.00 N ATOM 0 H HIS A 31 1.040 5.285 2.569 1.00 0.00 H new ATOM 0 HA HIS A 31 3.895 5.299 3.019 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.747 3.309 3.615 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.822 3.284 2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.879 1.648 0.213 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.783 1.276 1.828 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.206 0.494 -0.009 1.00 0.00 H new ATOM 447 N GLN A 32 2.643 5.278 -0.032 1.00 0.00 N ATOM 448 CA GLN A 32 2.973 5.495 -1.436 1.00 0.00 C ATOM 449 C GLN A 32 3.953 6.653 -1.592 1.00 0.00 C ATOM 450 O GLN A 32 4.686 6.730 -2.579 1.00 0.00 O ATOM 451 CB GLN A 32 1.703 5.773 -2.242 1.00 0.00 C ATOM 452 CG GLN A 32 0.780 4.571 -2.357 1.00 0.00 C ATOM 453 CD GLN A 32 -0.140 4.655 -3.559 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.274 4.401 -4.691 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.396 5.012 -3.320 1.00 0.00 N ATOM 0 H GLN A 32 1.646 5.170 0.156 1.00 0.00 H new ATOM 0 HA GLN A 32 3.446 4.590 -1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.159 6.595 -1.776 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.983 6.103 -3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.379 3.663 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.181 4.490 -1.450 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.696 5.213 -2.366 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.061 5.085 -4.090 1.00 0.00 H new ATOM 464 N ARG A 33 3.961 7.552 -0.614 1.00 0.00 N ATOM 465 CA ARG A 33 4.850 8.707 -0.644 1.00 0.00 C ATOM 466 C ARG A 33 6.285 8.281 -0.939 1.00 0.00 C ATOM 467 O ARG A 33 6.966 8.886 -1.766 1.00 0.00 O ATOM 468 CB ARG A 33 4.793 9.456 0.689 1.00 0.00 C ATOM 469 CG ARG A 33 3.675 10.484 0.762 1.00 0.00 C ATOM 470 CD ARG A 33 3.813 11.370 1.990 1.00 0.00 C ATOM 471 NE ARG A 33 4.827 12.406 1.806 1.00 0.00 N ATOM 472 CZ ARG A 33 5.291 13.163 2.794 1.00 0.00 C ATOM 473 NH1 ARG A 33 4.835 13.001 4.028 1.00 0.00 N ATOM 474 NH2 ARG A 33 6.214 14.084 2.548 1.00 0.00 N ATOM 0 H ARG A 33 3.361 7.503 0.210 1.00 0.00 H new ATOM 0 HA ARG A 33 4.515 9.371 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.665 8.735 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.747 9.956 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.687 11.101 -0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.712 9.975 0.786 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.853 11.837 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.074 10.756 2.852 1.00 0.00 H new ATOM 0 HE ARG A 33 5.199 12.556 0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.126 12.294 4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.193 13.584 4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.568 14.211 1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.570 14.665 3.307 1.00 0.00 H new ATOM 488 N VAL A 34 6.738 7.235 -0.255 1.00 0.00 N ATOM 489 CA VAL A 34 8.092 6.727 -0.444 1.00 0.00 C ATOM 490 C VAL A 34 8.312 6.270 -1.882 1.00 0.00 C ATOM 491 O VAL A 34 9.426 6.336 -2.402 1.00 0.00 O ATOM 492 CB VAL A 34 8.389 5.552 0.508 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.085 5.941 1.946 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.592 4.322 0.099 1.00 0.00 C ATOM 0 H VAL A 34 6.188 6.723 0.435 1.00 0.00 H new ATOM 0 HA VAL A 34 8.772 7.548 -0.219 1.00 0.00 H new ATOM 0 HB VAL A 34 9.449 5.309 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.301 5.099 2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.703 6.792 2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.033 6.211 2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.813 3.501 0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.527 4.549 0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.864 4.033 -0.916 1.00 0.00 H new ATOM 504 N HIS A 35 7.242 5.806 -2.520 1.00 0.00 N ATOM 505 CA HIS A 35 7.318 5.338 -3.899 1.00 0.00 C ATOM 506 C HIS A 35 7.093 6.488 -4.876 1.00 0.00 C ATOM 507 O HIS A 35 7.439 6.392 -6.053 1.00 0.00 O ATOM 508 CB HIS A 35 6.285 4.237 -4.144 1.00 0.00 C ATOM 509 CG HIS A 35 6.550 2.984 -3.367 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.701 2.239 -3.510 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.805 2.347 -2.433 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.652 1.197 -2.700 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.512 1.239 -2.035 1.00 0.00 N ATOM 0 H HIS A 35 6.313 5.744 -2.104 1.00 0.00 H new ATOM 0 HA HIS A 35 8.316 4.933 -4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.296 4.614 -3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.266 3.998 -5.207 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.470 2.458 -4.143 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.835 2.653 -2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.415 0.439 -2.599 1.00 0.00 H new