USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 147:sc= 0.313 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -1.09 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.183 K(o=-0.96,f=-3.8) USER MOD Set 2.1: A 24 THR OG1 : rot 137:sc= 0.396 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= -0.0874 USER MOD Set 2.3: A 27 ASN : amide:sc= 0.316 K(o=0.63,f=-2.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.03 K(o=-1,f=-1.9) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.309 -10.809 0.679 1.00 0.00 N ATOM 103 CA LYS A 11 -5.601 -9.437 0.282 1.00 0.00 C ATOM 104 C LYS A 11 -4.987 -9.123 -1.079 1.00 0.00 C ATOM 105 O LYS A 11 -3.891 -9.573 -1.411 1.00 0.00 O ATOM 106 CB LYS A 11 -5.072 -8.456 1.330 1.00 0.00 C ATOM 107 CG LYS A 11 -5.979 -8.310 2.539 1.00 0.00 C ATOM 108 CD LYS A 11 -5.907 -9.529 3.443 1.00 0.00 C ATOM 109 CE LYS A 11 -7.137 -9.640 4.330 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.995 -10.722 5.343 1.00 0.00 N ATOM 0 HA LYS A 11 -6.683 -9.330 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.088 -8.788 1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.939 -7.479 0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.695 -7.421 3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.007 -8.162 2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.813 -10.429 2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.013 -9.470 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.307 -8.689 4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.014 -9.834 3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.854 -10.765 5.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.858 -11.633 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.173 -10.524 5.949 1.00 0.00 H new ATOM 124 N PRO A 12 -5.709 -8.331 -1.886 1.00 0.00 N ATOM 125 CA PRO A 12 -5.254 -7.937 -3.223 1.00 0.00 C ATOM 126 C PRO A 12 -4.072 -6.975 -3.172 1.00 0.00 C ATOM 127 O PRO A 12 -3.216 -6.981 -4.057 1.00 0.00 O ATOM 128 CB PRO A 12 -6.480 -7.247 -3.826 1.00 0.00 C ATOM 129 CG PRO A 12 -7.253 -6.755 -2.652 1.00 0.00 C ATOM 130 CD PRO A 12 -7.025 -7.758 -1.555 1.00 0.00 C ATOM 0 HA PRO A 12 -4.901 -8.791 -3.802 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.190 -6.426 -4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.070 -7.940 -4.426 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.915 -5.764 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.313 -6.672 -2.890 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.022 -7.286 -0.573 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.803 -8.521 -1.540 1.00 0.00 H new ATOM 138 N PHE A 13 -4.031 -6.149 -2.132 1.00 0.00 N ATOM 139 CA PHE A 13 -2.954 -5.180 -1.967 1.00 0.00 C ATOM 140 C PHE A 13 -1.953 -5.653 -0.917 1.00 0.00 C ATOM 141 O PHE A 13 -2.315 -5.900 0.233 1.00 0.00 O ATOM 142 CB PHE A 13 -3.522 -3.817 -1.568 1.00 0.00 C ATOM 143 CG PHE A 13 -4.568 -3.303 -2.516 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.205 -2.587 -3.646 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.913 -3.534 -2.277 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.165 -2.113 -4.521 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.876 -3.063 -3.148 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.502 -2.350 -4.271 1.00 0.00 C ATOM 0 H PHE A 13 -4.731 -6.131 -1.391 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.436 -5.085 -2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.952 -3.890 -0.569 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.707 -3.095 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.161 -2.397 -3.845 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.212 -4.089 -1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.869 -1.558 -5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.921 -3.252 -2.951 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.254 -1.979 -4.952 1.00 0.00 H new ATOM 158 N GLU A 14 -0.693 -5.777 -1.322 1.00 0.00 N ATOM 159 CA GLU A 14 0.360 -6.222 -0.417 1.00 0.00 C ATOM 160 C GLU A 14 1.643 -5.427 -0.642 1.00 0.00 C ATOM 161 O GLU A 14 2.090 -5.255 -1.776 1.00 0.00 O ATOM 162 CB GLU A 14 0.632 -7.715 -0.610 1.00 0.00 C ATOM 163 CG GLU A 14 1.477 -8.328 0.494 1.00 0.00 C ATOM 164 CD GLU A 14 1.222 -9.812 0.669 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.772 -10.456 -0.303 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.472 -10.331 1.777 1.00 0.00 O ATOM 0 H GLU A 14 -0.377 -5.576 -2.271 1.00 0.00 H new ATOM 0 HA GLU A 14 0.021 -6.051 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.319 -8.245 -0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.135 -7.863 -1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.532 -8.169 0.270 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.269 -7.814 1.433 1.00 0.00 H new ATOM 173 N CYS A 15 2.231 -4.942 0.447 1.00 0.00 N ATOM 174 CA CYS A 15 3.461 -4.164 0.371 1.00 0.00 C ATOM 175 C CYS A 15 4.585 -4.983 -0.258 1.00 0.00 C ATOM 176 O CYS A 15 4.479 -6.203 -0.388 1.00 0.00 O ATOM 177 CB CYS A 15 3.878 -3.693 1.766 1.00 0.00 C ATOM 178 SG CYS A 15 4.916 -2.196 1.765 1.00 0.00 S ATOM 0 H CYS A 15 1.874 -5.075 1.393 1.00 0.00 H new ATOM 0 HA CYS A 15 3.273 -3.294 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.982 -3.501 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.420 -4.498 2.263 1.00 0.00 H new ATOM 0 HG CYS A 15 4.658 -1.488 2.825 1.00 0.00 H new ATOM 183 N SER A 16 5.660 -4.304 -0.645 1.00 0.00 N ATOM 184 CA SER A 16 6.801 -4.967 -1.263 1.00 0.00 C ATOM 185 C SER A 16 7.961 -5.082 -0.279 1.00 0.00 C ATOM 186 O SER A 16 8.819 -5.954 -0.414 1.00 0.00 O ATOM 187 CB SER A 16 7.249 -4.202 -2.510 1.00 0.00 C ATOM 188 OG SER A 16 8.169 -4.964 -3.273 1.00 0.00 O ATOM 0 H SER A 16 5.764 -3.295 -0.541 1.00 0.00 H new ATOM 0 HA SER A 16 6.492 -5.971 -1.553 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.381 -3.956 -3.121 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.709 -3.259 -2.216 1.00 0.00 H new ATOM 0 HG SER A 16 8.439 -4.454 -4.065 1.00 0.00 H new ATOM 194 N GLU A 17 7.979 -4.195 0.711 1.00 0.00 N ATOM 195 CA GLU A 17 9.034 -4.196 1.718 1.00 0.00 C ATOM 196 C GLU A 17 8.669 -5.105 2.888 1.00 0.00 C ATOM 197 O GLU A 17 9.277 -6.157 3.085 1.00 0.00 O ATOM 198 CB GLU A 17 9.289 -2.774 2.223 1.00 0.00 C ATOM 199 CG GLU A 17 10.080 -1.915 1.250 1.00 0.00 C ATOM 200 CD GLU A 17 11.449 -2.491 0.943 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.063 -3.081 1.856 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.906 -2.350 -0.210 1.00 0.00 O ATOM 0 H GLU A 17 7.276 -3.467 0.837 1.00 0.00 H new ATOM 0 HA GLU A 17 9.943 -4.578 1.254 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.332 -2.292 2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.827 -2.825 3.170 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.517 -1.811 0.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.196 -0.914 1.666 1.00 0.00 H new ATOM 209 N CYS A 18 7.672 -4.690 3.663 1.00 0.00 N ATOM 210 CA CYS A 18 7.224 -5.464 4.814 1.00 0.00 C ATOM 211 C CYS A 18 6.216 -6.530 4.395 1.00 0.00 C ATOM 212 O CYS A 18 5.928 -7.457 5.151 1.00 0.00 O ATOM 213 CB CYS A 18 6.602 -4.542 5.864 1.00 0.00 C ATOM 214 SG CYS A 18 5.118 -3.654 5.289 1.00 0.00 S ATOM 0 H CYS A 18 7.159 -3.821 3.514 1.00 0.00 H new ATOM 0 HA CYS A 18 8.093 -5.961 5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.341 -5.133 6.742 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.349 -3.813 6.180 1.00 0.00 H new ATOM 0 HG CYS A 18 5.305 -3.239 4.071 1.00 0.00 H new ATOM 219 N GLN A 19 5.684 -6.389 3.185 1.00 0.00 N ATOM 220 CA GLN A 19 4.707 -7.339 2.666 1.00 0.00 C ATOM 221 C GLN A 19 3.452 -7.358 3.532 1.00 0.00 C ATOM 222 O GLN A 19 2.918 -8.422 3.846 1.00 0.00 O ATOM 223 CB GLN A 19 5.315 -8.741 2.597 1.00 0.00 C ATOM 224 CG GLN A 19 6.452 -8.863 1.595 1.00 0.00 C ATOM 225 CD GLN A 19 5.969 -8.843 0.159 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.498 -8.108 -0.676 1.00 0.00 O ATOM 227 NE2 GLN A 19 4.959 -9.652 -0.138 1.00 0.00 N ATOM 0 H GLN A 19 5.913 -5.627 2.547 1.00 0.00 H new ATOM 0 HA GLN A 19 4.428 -7.022 1.661 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.682 -9.018 3.585 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.533 -9.454 2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.156 -8.045 1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.995 -9.790 1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.550 -10.244 0.585 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.592 -9.681 -1.089 1.00 0.00 H new ATOM 236 N LYS A 20 2.986 -6.174 3.915 1.00 0.00 N ATOM 237 CA LYS A 20 1.792 -6.054 4.744 1.00 0.00 C ATOM 238 C LYS A 20 0.528 -6.179 3.900 1.00 0.00 C ATOM 239 O LYS A 20 0.518 -5.820 2.723 1.00 0.00 O ATOM 240 CB LYS A 20 1.794 -4.714 5.484 1.00 0.00 C ATOM 241 CG LYS A 20 0.725 -4.611 6.558 1.00 0.00 C ATOM 242 CD LYS A 20 1.262 -5.019 7.919 1.00 0.00 C ATOM 243 CE LYS A 20 0.979 -6.484 8.214 1.00 0.00 C ATOM 244 NZ LYS A 20 1.772 -6.980 9.372 1.00 0.00 N ATOM 0 H LYS A 20 3.417 -5.284 3.665 1.00 0.00 H new ATOM 0 HA LYS A 20 1.802 -6.865 5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.772 -4.562 5.941 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.651 -3.910 4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.352 -3.588 6.605 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.120 -5.247 6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.337 -4.840 7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.809 -4.397 8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.084 -6.614 8.419 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.209 -7.083 7.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.551 -7.982 9.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.787 -6.879 9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.534 -6.426 10.219 1.00 0.00 H new ATOM 258 N ALA A 21 -0.537 -6.690 4.510 1.00 0.00 N ATOM 259 CA ALA A 21 -1.807 -6.859 3.815 1.00 0.00 C ATOM 260 C ALA A 21 -2.686 -5.623 3.970 1.00 0.00 C ATOM 261 O ALA A 21 -2.770 -5.040 5.051 1.00 0.00 O ATOM 262 CB ALA A 21 -2.531 -8.093 4.333 1.00 0.00 C ATOM 0 H ALA A 21 -0.545 -6.994 5.484 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.598 -6.993 2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.478 -8.207 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.913 -8.975 4.165 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.721 -7.982 5.400 1.00 0.00 H new ATOM 268 N PHE A 22 -3.339 -5.228 2.882 1.00 0.00 N ATOM 269 CA PHE A 22 -4.211 -4.059 2.897 1.00 0.00 C ATOM 270 C PHE A 22 -5.523 -4.350 2.173 1.00 0.00 C ATOM 271 O PHE A 22 -5.590 -5.233 1.320 1.00 0.00 O ATOM 272 CB PHE A 22 -3.510 -2.865 2.245 1.00 0.00 C ATOM 273 CG PHE A 22 -2.513 -2.192 3.144 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.907 -1.176 4.000 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.181 -2.575 3.133 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.991 -0.555 4.829 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.262 -1.958 3.960 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.667 -0.946 4.808 1.00 0.00 C ATOM 0 H PHE A 22 -3.281 -5.700 1.980 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.435 -3.817 3.936 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.003 -3.201 1.340 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.260 -2.136 1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.941 -0.866 4.020 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.858 -3.364 2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.311 0.235 5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.773 -2.267 3.943 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.051 -0.461 5.453 1.00 0.00 H new ATOM 288 N ASN A 23 -6.563 -3.600 2.522 1.00 0.00 N ATOM 289 CA ASN A 23 -7.874 -3.777 1.907 1.00 0.00 C ATOM 290 C ASN A 23 -8.062 -2.813 0.740 1.00 0.00 C ATOM 291 O ASN A 23 -8.467 -3.214 -0.352 1.00 0.00 O ATOM 292 CB ASN A 23 -8.979 -3.563 2.943 1.00 0.00 C ATOM 293 CG ASN A 23 -10.220 -4.382 2.643 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.755 -4.334 1.535 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.683 -5.139 3.630 1.00 0.00 N ATOM 0 H ASN A 23 -6.524 -2.864 3.227 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.935 -4.796 1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.603 -3.827 3.931 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.244 -2.506 2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.514 -5.712 3.486 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.207 -5.148 4.532 1.00 0.00 H new ATOM 302 N THR A 24 -7.765 -1.539 0.978 1.00 0.00 N ATOM 303 CA THR A 24 -7.902 -0.518 -0.053 1.00 0.00 C ATOM 304 C THR A 24 -6.538 -0.027 -0.524 1.00 0.00 C ATOM 305 O THR A 24 -5.590 0.051 0.257 1.00 0.00 O ATOM 306 CB THR A 24 -8.721 0.685 0.453 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.176 1.163 1.688 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.180 0.301 0.652 1.00 0.00 C ATOM 0 H THR A 24 -7.428 -1.190 1.875 1.00 0.00 H new ATOM 0 HA THR A 24 -8.428 -0.980 -0.888 1.00 0.00 H new ATOM 0 HB THR A 24 -8.668 1.474 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.150 2.143 1.677 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.738 1.166 1.010 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.600 -0.036 -0.296 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.248 -0.503 1.385 1.00 0.00 H new ATOM 316 N LYS A 25 -6.445 0.305 -1.808 1.00 0.00 N ATOM 317 CA LYS A 25 -5.197 0.791 -2.384 1.00 0.00 C ATOM 318 C LYS A 25 -4.737 2.067 -1.688 1.00 0.00 C ATOM 319 O LYS A 25 -3.623 2.135 -1.169 1.00 0.00 O ATOM 320 CB LYS A 25 -5.371 1.049 -3.883 1.00 0.00 C ATOM 321 CG LYS A 25 -4.075 1.400 -4.593 1.00 0.00 C ATOM 322 CD LYS A 25 -4.335 2.153 -5.887 1.00 0.00 C ATOM 323 CE LYS A 25 -4.760 1.212 -7.004 1.00 0.00 C ATOM 324 NZ LYS A 25 -4.571 1.825 -8.348 1.00 0.00 N ATOM 0 H LYS A 25 -7.220 0.246 -2.469 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.436 0.025 -2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.802 0.163 -4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.084 1.861 -4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.452 2.007 -3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.518 0.488 -4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.111 2.900 -5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.434 2.689 -6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.183 0.290 -6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.808 0.942 -6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.872 1.152 -9.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.142 2.692 -8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.567 2.060 -8.484 1.00 0.00 H new ATOM 338 N SER A 26 -5.602 3.076 -1.679 1.00 0.00 N ATOM 339 CA SER A 26 -5.283 4.352 -1.048 1.00 0.00 C ATOM 340 C SER A 26 -4.571 4.135 0.284 1.00 0.00 C ATOM 341 O SER A 26 -3.484 4.665 0.513 1.00 0.00 O ATOM 342 CB SER A 26 -6.557 5.170 -0.830 1.00 0.00 C ATOM 343 OG SER A 26 -7.516 4.435 -0.091 1.00 0.00 O ATOM 0 H SER A 26 -6.529 3.035 -2.102 1.00 0.00 H new ATOM 0 HA SER A 26 -4.616 4.902 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.315 6.092 -0.301 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.978 5.457 -1.794 1.00 0.00 H new ATOM 0 HG SER A 26 -8.320 4.981 0.036 1.00 0.00 H new ATOM 349 N ASN A 27 -5.192 3.352 1.160 1.00 0.00 N ATOM 350 CA ASN A 27 -4.619 3.065 2.470 1.00 0.00 C ATOM 351 C ASN A 27 -3.178 2.583 2.339 1.00 0.00 C ATOM 352 O ASN A 27 -2.271 3.120 2.977 1.00 0.00 O ATOM 353 CB ASN A 27 -5.458 2.012 3.197 1.00 0.00 C ATOM 354 CG ASN A 27 -6.697 2.603 3.840 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.501 3.260 3.177 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.858 2.372 5.138 1.00 0.00 N ATOM 0 H ASN A 27 -6.092 2.905 0.986 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.623 3.987 3.051 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.753 1.236 2.491 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.849 1.531 3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.673 2.744 5.625 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.166 1.822 5.648 1.00 0.00 H new ATOM 363 N LEU A 28 -2.973 1.567 1.508 1.00 0.00 N ATOM 364 CA LEU A 28 -1.642 1.011 1.293 1.00 0.00 C ATOM 365 C LEU A 28 -0.672 2.089 0.820 1.00 0.00 C ATOM 366 O LEU A 28 0.377 2.305 1.429 1.00 0.00 O ATOM 367 CB LEU A 28 -1.701 -0.123 0.268 1.00 0.00 C ATOM 368 CG LEU A 28 -0.364 -0.547 -0.342 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.518 -1.204 0.708 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.588 -1.487 -1.517 1.00 0.00 C ATOM 0 H LEU A 28 -3.712 1.112 0.972 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.282 0.616 2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.152 -0.993 0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.367 0.179 -0.540 1.00 0.00 H new ATOM 0 HG LEU A 28 0.145 0.345 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.465 -1.499 0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.707 -0.499 1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.016 -2.086 1.105 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.374 -1.778 -1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.119 -2.376 -1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.180 -0.981 -2.280 1.00 0.00 H new ATOM 382 N ILE A 29 -1.030 2.764 -0.268 1.00 0.00 N ATOM 383 CA ILE A 29 -0.192 3.822 -0.819 1.00 0.00 C ATOM 384 C ILE A 29 0.369 4.711 0.285 1.00 0.00 C ATOM 385 O ILE A 29 1.579 4.922 0.372 1.00 0.00 O ATOM 386 CB ILE A 29 -0.974 4.695 -1.818 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.496 3.841 -2.976 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.094 5.822 -2.339 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.470 4.571 -3.875 1.00 0.00 C ATOM 0 H ILE A 29 -1.894 2.597 -0.784 1.00 0.00 H new ATOM 0 HA ILE A 29 0.631 3.334 -1.341 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.827 5.135 -1.302 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.651 3.497 -3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.983 2.954 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.661 6.430 -3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.233 6.443 -1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.777 5.401 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.798 3.905 -4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.333 4.891 -3.292 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.981 5.443 -4.309 1.00 0.00 H new ATOM 401 N VAL A 30 -0.518 5.230 1.128 1.00 0.00 N ATOM 402 CA VAL A 30 -0.111 6.094 2.229 1.00 0.00 C ATOM 403 C VAL A 30 0.927 5.409 3.111 1.00 0.00 C ATOM 404 O VAL A 30 1.826 6.057 3.648 1.00 0.00 O ATOM 405 CB VAL A 30 -1.317 6.502 3.097 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.864 7.356 4.272 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.351 7.238 2.259 1.00 0.00 C ATOM 0 H VAL A 30 -1.523 5.067 1.069 1.00 0.00 H new ATOM 0 HA VAL A 30 0.327 6.988 1.785 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.781 5.599 3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.729 7.635 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.163 6.789 4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.375 8.257 3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.196 7.519 2.888 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.902 8.135 1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.697 6.588 1.455 1.00 0.00 H new ATOM 417 N HIS A 31 0.798 4.094 3.256 1.00 0.00 N ATOM 418 CA HIS A 31 1.726 3.320 4.072 1.00 0.00 C ATOM 419 C HIS A 31 3.057 3.131 3.350 1.00 0.00 C ATOM 420 O HIS A 31 4.109 3.519 3.858 1.00 0.00 O ATOM 421 CB HIS A 31 1.122 1.958 4.417 1.00 0.00 C ATOM 422 CG HIS A 31 2.146 0.909 4.722 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.683 0.725 5.979 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.730 -0.017 3.926 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.554 -0.268 5.942 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.601 -0.735 4.708 1.00 0.00 N ATOM 0 H HIS A 31 0.060 3.542 2.819 1.00 0.00 H new ATOM 0 HA HIS A 31 1.908 3.872 4.994 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.461 2.070 5.277 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.506 1.621 3.583 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.445 1.270 6.808 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.545 -0.164 2.872 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.130 -0.635 6.779 1.00 0.00 H new ATOM 434 N GLN A 32 3.002 2.534 2.164 1.00 0.00 N ATOM 435 CA GLN A 32 4.204 2.293 1.374 1.00 0.00 C ATOM 436 C GLN A 32 5.183 3.455 1.505 1.00 0.00 C ATOM 437 O GLN A 32 6.385 3.250 1.673 1.00 0.00 O ATOM 438 CB GLN A 32 3.839 2.081 -0.096 1.00 0.00 C ATOM 439 CG GLN A 32 3.491 0.641 -0.435 1.00 0.00 C ATOM 440 CD GLN A 32 3.471 0.382 -1.929 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.018 1.219 -2.710 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.963 -0.783 -2.334 1.00 0.00 N ATOM 0 H GLN A 32 2.139 2.208 1.729 1.00 0.00 H new ATOM 0 HA GLN A 32 4.685 1.392 1.755 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.992 2.719 -0.347 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.675 2.400 -0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.215 -0.024 0.036 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.515 0.398 -0.015 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.328 -1.447 -1.652 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.976 -1.014 -3.328 1.00 0.00 H new