USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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 -160:sc= -0.343 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.886! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.05 K(o=-2.3,f=-5.4!) USER MOD Set 2.1: A 24 THR OG1 : rot -160:sc= -0.189 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.473 K(o=-0.66,f=0.16) 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= -0.101 K(o=-0.1,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.378 K(o=-0.38,f=-2.7) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.277 -10.244 1.569 1.00 0.00 N ATOM 103 CA LYS A 11 -5.870 -9.189 0.756 1.00 0.00 C ATOM 104 C LYS A 11 -5.157 -9.072 -0.588 1.00 0.00 C ATOM 105 O LYS A 11 -4.039 -9.556 -0.769 1.00 0.00 O ATOM 106 CB LYS A 11 -5.809 -7.851 1.495 1.00 0.00 C ATOM 107 CG LYS A 11 -7.046 -7.559 2.327 1.00 0.00 C ATOM 108 CD LYS A 11 -7.081 -8.403 3.590 1.00 0.00 C ATOM 109 CE LYS A 11 -6.345 -7.723 4.735 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.535 -8.446 6.023 1.00 0.00 N ATOM 0 HA LYS A 11 -6.913 -9.449 0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.934 -7.844 2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.673 -7.050 0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.065 -6.502 2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.939 -7.754 1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.116 -8.585 3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.629 -9.375 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.282 -7.669 4.502 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.701 -6.698 4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.018 -7.952 6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.548 -8.476 6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.172 -9.416 5.933 1.00 0.00 H new ATOM 124 N PRO A 12 -5.816 -8.415 -1.553 1.00 0.00 N ATOM 125 CA PRO A 12 -5.263 -8.217 -2.896 1.00 0.00 C ATOM 126 C PRO A 12 -4.087 -7.247 -2.902 1.00 0.00 C ATOM 127 O PRO A 12 -3.109 -7.446 -3.622 1.00 0.00 O ATOM 128 CB PRO A 12 -6.441 -7.635 -3.683 1.00 0.00 C ATOM 129 CG PRO A 12 -7.298 -6.984 -2.654 1.00 0.00 C ATOM 130 CD PRO A 12 -7.152 -7.812 -1.408 1.00 0.00 C ATOM 0 HA PRO A 12 -4.869 -9.143 -3.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.102 -6.916 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.985 -8.415 -4.216 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.983 -5.955 -2.478 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.338 -6.948 -2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.221 -7.200 -0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.930 -8.572 -1.337 1.00 0.00 H new ATOM 138 N PHE A 13 -4.189 -6.196 -2.095 1.00 0.00 N ATOM 139 CA PHE A 13 -3.133 -5.194 -2.008 1.00 0.00 C ATOM 140 C PHE A 13 -2.115 -5.569 -0.935 1.00 0.00 C ATOM 141 O PHE A 13 -2.429 -5.588 0.254 1.00 0.00 O ATOM 142 CB PHE A 13 -3.731 -3.819 -1.701 1.00 0.00 C ATOM 143 CG PHE A 13 -4.890 -3.458 -2.586 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.185 -3.790 -2.223 1.00 0.00 C ATOM 145 CD2 PHE A 13 -4.684 -2.786 -3.780 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.253 -3.460 -3.035 1.00 0.00 C ATOM 147 CE2 PHE A 13 -5.748 -2.452 -4.596 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.035 -2.789 -4.223 1.00 0.00 C ATOM 0 H PHE A 13 -4.992 -6.016 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.623 -5.155 -2.970 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.058 -3.798 -0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.954 -3.062 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.362 -4.313 -1.295 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.680 -2.520 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.258 -3.726 -2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.574 -1.928 -5.524 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.869 -2.529 -4.858 1.00 0.00 H new ATOM 158 N GLU A 14 -0.893 -5.867 -1.367 1.00 0.00 N ATOM 159 CA GLU A 14 0.172 -6.243 -0.444 1.00 0.00 C ATOM 160 C GLU A 14 1.397 -5.353 -0.635 1.00 0.00 C ATOM 161 O GLU A 14 1.812 -5.082 -1.762 1.00 0.00 O ATOM 162 CB GLU A 14 0.557 -7.710 -0.645 1.00 0.00 C ATOM 163 CG GLU A 14 1.422 -8.271 0.471 1.00 0.00 C ATOM 164 CD GLU A 14 1.316 -9.779 0.589 1.00 0.00 C ATOM 165 OE1 GLU A 14 1.388 -10.463 -0.453 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.161 -10.275 1.725 1.00 0.00 O ATOM 0 H GLU A 14 -0.616 -5.855 -2.349 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.198 -6.108 0.572 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.351 -8.308 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.089 -7.811 -1.591 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.462 -7.996 0.293 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.129 -7.815 1.417 1.00 0.00 H new ATOM 173 N CYS A 15 1.971 -4.901 0.475 1.00 0.00 N ATOM 174 CA CYS A 15 3.147 -4.041 0.433 1.00 0.00 C ATOM 175 C CYS A 15 4.280 -4.707 -0.344 1.00 0.00 C ATOM 176 O CYS A 15 4.139 -5.830 -0.826 1.00 0.00 O ATOM 177 CB CYS A 15 3.613 -3.708 1.851 1.00 0.00 C ATOM 178 SG CYS A 15 4.434 -2.089 2.004 1.00 0.00 S ATOM 0 H CYS A 15 1.640 -5.117 1.415 1.00 0.00 H new ATOM 0 HA CYS A 15 2.873 -3.118 -0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.752 -3.731 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.300 -4.485 2.188 1.00 0.00 H new ATOM 0 HG CYS A 15 5.150 -2.066 3.089 1.00 0.00 H new ATOM 183 N SER A 16 5.403 -4.005 -0.460 1.00 0.00 N ATOM 184 CA SER A 16 6.559 -4.526 -1.180 1.00 0.00 C ATOM 185 C SER A 16 7.753 -4.690 -0.245 1.00 0.00 C ATOM 186 O SER A 16 8.593 -5.566 -0.443 1.00 0.00 O ATOM 187 CB SER A 16 6.927 -3.595 -2.337 1.00 0.00 C ATOM 188 OG SER A 16 6.066 -3.794 -3.445 1.00 0.00 O ATOM 0 H SER A 16 5.537 -3.074 -0.065 1.00 0.00 H new ATOM 0 HA SER A 16 6.296 -5.505 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.866 -2.558 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.959 -3.774 -2.638 1.00 0.00 H new ATOM 0 HG SER A 16 6.321 -3.186 -4.170 1.00 0.00 H new ATOM 194 N GLU A 17 7.820 -3.839 0.774 1.00 0.00 N ATOM 195 CA GLU A 17 8.911 -3.889 1.740 1.00 0.00 C ATOM 196 C GLU A 17 8.606 -4.885 2.855 1.00 0.00 C ATOM 197 O GLU A 17 9.312 -5.880 3.023 1.00 0.00 O ATOM 198 CB GLU A 17 9.159 -2.501 2.336 1.00 0.00 C ATOM 199 CG GLU A 17 9.835 -1.538 1.374 1.00 0.00 C ATOM 200 CD GLU A 17 10.814 -0.612 2.069 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.118 -0.853 3.256 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.277 0.354 1.426 1.00 0.00 O ATOM 0 H GLU A 17 7.132 -3.107 0.952 1.00 0.00 H new ATOM 0 HA GLU A 17 9.809 -4.218 1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.207 -2.076 2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.776 -2.603 3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.360 -2.106 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.075 -0.943 0.867 1.00 0.00 H new ATOM 209 N CYS A 18 7.551 -4.611 3.614 1.00 0.00 N ATOM 210 CA CYS A 18 7.152 -5.481 4.713 1.00 0.00 C ATOM 211 C CYS A 18 6.126 -6.510 4.247 1.00 0.00 C ATOM 212 O CYS A 18 5.835 -7.475 4.954 1.00 0.00 O ATOM 213 CB CYS A 18 6.574 -4.653 5.863 1.00 0.00 C ATOM 214 SG CYS A 18 5.079 -3.711 5.422 1.00 0.00 S ATOM 0 H CYS A 18 6.956 -3.792 3.488 1.00 0.00 H new ATOM 0 HA CYS A 18 8.038 -6.010 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.339 -5.319 6.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.337 -3.959 6.216 1.00 0.00 H new ATOM 0 HG CYS A 18 4.664 -3.045 6.459 1.00 0.00 H new ATOM 219 N GLN A 19 5.581 -6.297 3.053 1.00 0.00 N ATOM 220 CA GLN A 19 4.588 -7.205 2.494 1.00 0.00 C ATOM 221 C GLN A 19 3.366 -7.302 3.402 1.00 0.00 C ATOM 222 O GLN A 19 2.932 -8.397 3.761 1.00 0.00 O ATOM 223 CB GLN A 19 5.195 -8.593 2.285 1.00 0.00 C ATOM 224 CG GLN A 19 6.377 -8.603 1.329 1.00 0.00 C ATOM 225 CD GLN A 19 5.950 -8.649 -0.125 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.797 -8.948 -0.437 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.880 -8.351 -1.025 1.00 0.00 N ATOM 0 H GLN A 19 5.811 -5.503 2.455 1.00 0.00 H new ATOM 0 HA GLN A 19 4.271 -6.807 1.530 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.515 -8.989 3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.425 -9.264 1.904 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.984 -7.713 1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.008 -9.465 1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.823 -8.109 -0.722 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.651 -8.364 -2.019 1.00 0.00 H new ATOM 236 N LYS A 20 2.816 -6.151 3.771 1.00 0.00 N ATOM 237 CA LYS A 20 1.644 -6.105 4.637 1.00 0.00 C ATOM 238 C LYS A 20 0.361 -6.237 3.823 1.00 0.00 C ATOM 239 O LYS A 20 0.320 -5.872 2.648 1.00 0.00 O ATOM 240 CB LYS A 20 1.623 -4.798 5.433 1.00 0.00 C ATOM 241 CG LYS A 20 0.862 -4.896 6.743 1.00 0.00 C ATOM 242 CD LYS A 20 1.780 -5.269 7.895 1.00 0.00 C ATOM 243 CE LYS A 20 1.003 -5.457 9.189 1.00 0.00 C ATOM 244 NZ LYS A 20 1.898 -5.792 10.331 1.00 0.00 N ATOM 0 H LYS A 20 3.163 -5.236 3.484 1.00 0.00 H new ATOM 0 HA LYS A 20 1.702 -6.944 5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.648 -4.492 5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.175 -4.016 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.378 -3.943 6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.072 -5.641 6.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.314 -6.188 7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.531 -4.490 8.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.450 -4.545 9.416 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.268 -6.251 9.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.330 -5.912 11.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.407 -6.676 10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.583 -5.023 10.472 1.00 0.00 H new ATOM 258 N ALA A 21 -0.685 -6.759 4.455 1.00 0.00 N ATOM 259 CA ALA A 21 -1.970 -6.935 3.790 1.00 0.00 C ATOM 260 C ALA A 21 -2.843 -5.694 3.945 1.00 0.00 C ATOM 261 O ALA A 21 -3.127 -5.258 5.061 1.00 0.00 O ATOM 262 CB ALA A 21 -2.686 -8.159 4.342 1.00 0.00 C ATOM 0 H ALA A 21 -0.668 -7.067 5.427 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.784 -7.085 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.644 -8.279 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.074 -9.045 4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.853 -8.031 5.411 1.00 0.00 H new ATOM 268 N PHE A 22 -3.265 -5.129 2.819 1.00 0.00 N ATOM 269 CA PHE A 22 -4.105 -3.937 2.830 1.00 0.00 C ATOM 270 C PHE A 22 -5.429 -4.198 2.119 1.00 0.00 C ATOM 271 O PHE A 22 -5.477 -4.907 1.114 1.00 0.00 O ATOM 272 CB PHE A 22 -3.376 -2.768 2.163 1.00 0.00 C ATOM 273 CG PHE A 22 -2.256 -2.209 2.992 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.508 -1.273 3.981 1.00 0.00 C ATOM 275 CD2 PHE A 22 -0.949 -2.620 2.782 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.479 -0.756 4.746 1.00 0.00 C ATOM 277 CE2 PHE A 22 0.084 -2.108 3.544 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.181 -1.174 4.526 1.00 0.00 C ATOM 0 H PHE A 22 -3.039 -5.477 1.887 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.315 -3.680 3.868 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.977 -3.099 1.204 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.094 -1.975 1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.521 -0.943 4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.735 -3.349 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.690 -0.027 5.514 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.098 -2.438 3.372 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.625 -0.771 5.121 1.00 0.00 H new ATOM 288 N ASN A 23 -6.503 -3.620 2.648 1.00 0.00 N ATOM 289 CA ASN A 23 -7.829 -3.790 2.065 1.00 0.00 C ATOM 290 C ASN A 23 -8.013 -2.877 0.857 1.00 0.00 C ATOM 291 O ASN A 23 -8.475 -3.310 -0.199 1.00 0.00 O ATOM 292 CB ASN A 23 -8.909 -3.499 3.109 1.00 0.00 C ATOM 293 CG ASN A 23 -8.888 -4.491 4.255 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.803 -5.701 4.042 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.966 -3.983 5.479 1.00 0.00 N ATOM 0 H ASN A 23 -6.481 -3.030 3.480 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.923 -4.824 1.734 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.769 -2.492 3.501 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.888 -3.521 2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.957 -4.602 6.290 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.035 -2.974 5.609 1.00 0.00 H new ATOM 302 N THR A 24 -7.648 -1.608 1.020 1.00 0.00 N ATOM 303 CA THR A 24 -7.774 -0.633 -0.056 1.00 0.00 C ATOM 304 C THR A 24 -6.407 -0.122 -0.497 1.00 0.00 C ATOM 305 O THR A 24 -5.504 0.053 0.321 1.00 0.00 O ATOM 306 CB THR A 24 -8.643 0.565 0.370 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.131 1.136 1.579 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.089 0.137 0.578 1.00 0.00 C ATOM 0 H THR A 24 -7.263 -1.232 1.887 1.00 0.00 H new ATOM 0 HA THR A 24 -8.255 -1.143 -0.890 1.00 0.00 H new ATOM 0 HB THR A 24 -8.611 1.310 -0.425 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.832 1.667 2.012 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.684 0.999 0.878 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.485 -0.271 -0.352 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.135 -0.624 1.357 1.00 0.00 H new ATOM 316 N LYS A 25 -6.261 0.116 -1.796 1.00 0.00 N ATOM 317 CA LYS A 25 -5.004 0.609 -2.348 1.00 0.00 C ATOM 318 C LYS A 25 -4.606 1.930 -1.698 1.00 0.00 C ATOM 319 O LYS A 25 -3.480 2.086 -1.225 1.00 0.00 O ATOM 320 CB LYS A 25 -5.124 0.789 -3.863 1.00 0.00 C ATOM 321 CG LYS A 25 -3.871 1.355 -4.509 1.00 0.00 C ATOM 322 CD LYS A 25 -2.728 0.355 -4.479 1.00 0.00 C ATOM 323 CE LYS A 25 -1.780 0.557 -5.652 1.00 0.00 C ATOM 324 NZ LYS A 25 -0.599 -0.346 -5.572 1.00 0.00 N ATOM 0 H LYS A 25 -6.998 -0.025 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.229 -0.128 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.354 -0.175 -4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.963 1.451 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.086 1.632 -5.541 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.573 2.266 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.178 0.457 -3.543 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.129 -0.658 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.313 0.376 -6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.444 1.594 -5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.023 -0.178 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.076 -0.156 -4.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.918 -1.336 -5.578 1.00 0.00 H new ATOM 338 N SER A 26 -5.538 2.878 -1.676 1.00 0.00 N ATOM 339 CA SER A 26 -5.283 4.187 -1.086 1.00 0.00 C ATOM 340 C SER A 26 -4.522 4.051 0.230 1.00 0.00 C ATOM 341 O SER A 26 -3.538 4.750 0.466 1.00 0.00 O ATOM 342 CB SER A 26 -6.599 4.930 -0.852 1.00 0.00 C ATOM 343 OG SER A 26 -7.312 5.098 -2.065 1.00 0.00 O ATOM 0 H SER A 26 -6.476 2.764 -2.060 1.00 0.00 H new ATOM 0 HA SER A 26 -4.670 4.759 -1.783 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.211 4.376 -0.140 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.396 5.904 -0.408 1.00 0.00 H new ATOM 0 HG SER A 26 -8.150 5.574 -1.889 1.00 0.00 H new ATOM 349 N ASN A 27 -4.987 3.144 1.083 1.00 0.00 N ATOM 350 CA ASN A 27 -4.352 2.915 2.376 1.00 0.00 C ATOM 351 C ASN A 27 -2.918 2.425 2.199 1.00 0.00 C ATOM 352 O ASN A 27 -1.993 2.936 2.831 1.00 0.00 O ATOM 353 CB ASN A 27 -5.154 1.896 3.189 1.00 0.00 C ATOM 354 CG ASN A 27 -6.299 2.536 3.949 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.388 2.422 5.172 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.183 3.214 3.227 1.00 0.00 N ATOM 0 H ASN A 27 -5.801 2.556 0.902 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.330 3.863 2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.548 1.131 2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.490 1.393 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.975 3.666 3.684 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.070 3.283 2.216 1.00 0.00 H new ATOM 363 N LEU A 28 -2.741 1.431 1.335 1.00 0.00 N ATOM 364 CA LEU A 28 -1.419 0.872 1.073 1.00 0.00 C ATOM 365 C LEU A 28 -0.439 1.963 0.654 1.00 0.00 C ATOM 366 O LEU A 28 0.638 2.100 1.235 1.00 0.00 O ATOM 367 CB LEU A 28 -1.504 -0.200 -0.016 1.00 0.00 C ATOM 368 CG LEU A 28 -0.172 -0.666 -0.604 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.694 -1.300 0.474 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.406 -1.644 -1.746 1.00 0.00 C ATOM 0 H LEU A 28 -3.496 0.996 0.804 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.055 0.417 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.020 -1.067 0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.122 0.183 -0.828 1.00 0.00 H new ATOM 0 HG LEU A 28 0.353 0.204 -0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.638 -1.626 0.037 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.890 -0.570 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.175 -2.159 0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.553 -1.965 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.952 -2.512 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.987 -1.157 -2.529 1.00 0.00 H new ATOM 382 N ILE A 29 -0.821 2.737 -0.357 1.00 0.00 N ATOM 383 CA ILE A 29 0.023 3.817 -0.851 1.00 0.00 C ATOM 384 C ILE A 29 0.485 4.719 0.289 1.00 0.00 C ATOM 385 O ILE A 29 1.667 5.048 0.394 1.00 0.00 O ATOM 386 CB ILE A 29 -0.713 4.672 -1.900 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.152 3.802 -3.080 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.177 5.810 -2.376 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.312 4.382 -3.860 1.00 0.00 C ATOM 0 H ILE A 29 -1.709 2.636 -0.849 1.00 0.00 H new ATOM 0 HA ILE A 29 0.891 3.351 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.602 5.102 -1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.306 3.663 -3.753 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.431 2.815 -2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.358 6.405 -3.117 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.445 6.441 -1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.082 5.401 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.569 3.713 -4.681 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.173 4.496 -3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.030 5.356 -4.260 1.00 0.00 H new ATOM 401 N VAL A 30 -0.455 5.115 1.141 1.00 0.00 N ATOM 402 CA VAL A 30 -0.144 5.977 2.275 1.00 0.00 C ATOM 403 C VAL A 30 0.850 5.307 3.218 1.00 0.00 C ATOM 404 O VAL A 30 1.476 5.967 4.048 1.00 0.00 O ATOM 405 CB VAL A 30 -1.414 6.346 3.064 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.076 7.285 4.212 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.451 6.970 2.142 1.00 0.00 C ATOM 0 H VAL A 30 -1.438 4.853 1.068 1.00 0.00 H new ATOM 0 HA VAL A 30 0.300 6.886 1.869 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.837 5.434 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.986 7.535 4.758 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.371 6.797 4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.629 8.197 3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.342 7.225 2.716 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.040 7.873 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.715 6.260 1.358 1.00 0.00 H new ATOM 417 N HIS A 31 0.991 3.992 3.084 1.00 0.00 N ATOM 418 CA HIS A 31 1.910 3.232 3.923 1.00 0.00 C ATOM 419 C HIS A 31 3.258 3.055 3.230 1.00 0.00 C ATOM 420 O HIS A 31 4.308 3.280 3.830 1.00 0.00 O ATOM 421 CB HIS A 31 1.314 1.866 4.262 1.00 0.00 C ATOM 422 CG HIS A 31 2.302 0.913 4.862 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.727 0.994 6.171 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.948 -0.148 4.323 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.593 0.026 6.412 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.744 -0.681 5.307 1.00 0.00 N ATOM 0 H HIS A 31 0.480 3.431 2.402 1.00 0.00 H new ATOM 0 HA HIS A 31 2.066 3.790 4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.485 2.003 4.957 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.900 1.424 3.356 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.855 -0.508 3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.092 -0.156 7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.353 -1.492 5.201 1.00 0.00 H new ATOM 434 N GLN A 32 3.218 2.648 1.965 1.00 0.00 N ATOM 435 CA GLN A 32 4.437 2.439 1.192 1.00 0.00 C ATOM 436 C GLN A 32 5.410 3.598 1.386 1.00 0.00 C ATOM 437 O GLN A 32 6.626 3.406 1.388 1.00 0.00 O ATOM 438 CB GLN A 32 4.104 2.281 -0.292 1.00 0.00 C ATOM 439 CG GLN A 32 3.539 0.914 -0.646 1.00 0.00 C ATOM 440 CD GLN A 32 3.173 0.797 -2.113 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.482 1.655 -2.663 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.635 -0.270 -2.755 1.00 0.00 N ATOM 0 H GLN A 32 2.356 2.457 1.454 1.00 0.00 H new ATOM 0 HA GLN A 32 4.912 1.526 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.384 3.048 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.006 2.455 -0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.271 0.146 -0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.655 0.722 -0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.204 -0.956 -2.260 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.421 -0.403 -3.743 1.00 0.00 H new