USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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 19 SER OG : rot -110:sc= -0.16 USER MOD Set 1.2: A 24 ASN : amide:sc=-0.00224 K(o=-0.16,f=-0.91) USER MOD Set 2.1: A 12 CYS SG : rot -161:sc= 0.265 USER MOD Set 2.2: A 15 CYS SG : rot 180:sc= -3.29! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -0.349 K(o=-3.2,f=-9.2) USER MOD Set 2.4: A 32 HIS : no HE2:sc= 0.187 K(o=-3.2,f=-9.6) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -125:sc=-0.00269 (180deg=-0.819) USER MOD Single : A 14 GLN : amide:sc= -0.628 K(o=-0.63,f=-0.1) USER MOD Single : A 16 SER OG : rot -54:sc= 0.045 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0705 K(o=-0.07,f=-1.7!) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.0501 (180deg=-0.307) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.479 -8.427 -6.323 1.00 0.00 N ATOM 89 CA PRO A 9 -8.316 -8.263 -7.771 1.00 0.00 C ATOM 90 C PRO A 9 -7.166 -7.326 -8.122 1.00 0.00 C ATOM 91 O PRO A 9 -6.336 -7.638 -8.977 1.00 0.00 O ATOM 92 CB PRO A 9 -9.652 -7.661 -8.213 1.00 0.00 C ATOM 93 CG PRO A 9 -10.176 -6.972 -7.000 1.00 0.00 C ATOM 94 CD PRO A 9 -9.708 -7.786 -5.826 1.00 0.00 C ATOM 0 HA PRO A 9 -8.075 -9.205 -8.263 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.518 -6.962 -9.038 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.340 -8.433 -8.558 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.802 -5.950 -6.940 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.264 -6.913 -7.025 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.511 -7.160 -4.956 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.453 -8.523 -5.526 1.00 0.00 H new ATOM 102 N TYR A 10 -7.122 -6.176 -7.457 1.00 0.00 N ATOM 103 CA TYR A 10 -6.075 -5.192 -7.701 1.00 0.00 C ATOM 104 C TYR A 10 -4.758 -5.629 -7.066 1.00 0.00 C ATOM 105 O TYR A 10 -4.691 -5.892 -5.865 1.00 0.00 O ATOM 106 CB TYR A 10 -6.491 -3.827 -7.151 1.00 0.00 C ATOM 107 CG TYR A 10 -7.856 -3.376 -7.618 1.00 0.00 C ATOM 108 CD1 TYR A 10 -9.005 -3.749 -6.933 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.997 -2.576 -8.746 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.255 -3.340 -7.357 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.242 -2.161 -9.176 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.368 -2.546 -8.479 1.00 0.00 C ATOM 113 OH TYR A 10 -11.611 -2.136 -8.904 1.00 0.00 O ATOM 0 H TYR A 10 -7.800 -5.903 -6.745 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.929 -5.113 -8.778 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.484 -3.866 -6.062 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.751 -3.084 -7.448 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.920 -4.370 -6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.118 -2.274 -9.296 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.138 -3.640 -6.813 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.333 -1.538 -10.054 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.516 -1.582 -9.707 1.00 0.00 H new ATOM 123 N LYS A 11 -3.711 -5.703 -7.882 1.00 0.00 N ATOM 124 CA LYS A 11 -2.395 -6.106 -7.403 1.00 0.00 C ATOM 125 C LYS A 11 -1.352 -5.037 -7.715 1.00 0.00 C ATOM 126 O LYS A 11 -1.454 -4.329 -8.717 1.00 0.00 O ATOM 127 CB LYS A 11 -1.983 -7.436 -8.038 1.00 0.00 C ATOM 128 CG LYS A 11 -2.412 -8.652 -7.235 1.00 0.00 C ATOM 129 CD LYS A 11 -3.909 -8.892 -7.344 1.00 0.00 C ATOM 130 CE LYS A 11 -4.263 -9.624 -8.629 1.00 0.00 C ATOM 131 NZ LYS A 11 -5.520 -10.410 -8.491 1.00 0.00 N ATOM 0 H LYS A 11 -3.749 -5.489 -8.879 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.452 -6.229 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.413 -7.501 -9.037 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.900 -7.453 -8.156 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.875 -9.532 -7.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.140 -8.513 -6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.249 -9.474 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.435 -7.938 -7.311 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.372 -8.903 -9.439 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.446 -10.291 -8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.339 -11.402 -8.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.854 -10.361 -7.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.246 -10.017 -9.123 1.00 0.00 H new ATOM 145 N CYS A 12 -0.348 -4.927 -6.851 1.00 0.00 N ATOM 146 CA CYS A 12 0.715 -3.945 -7.035 1.00 0.00 C ATOM 147 C CYS A 12 1.740 -4.438 -8.052 1.00 0.00 C ATOM 148 O CYS A 12 2.259 -5.550 -7.959 1.00 0.00 O ATOM 149 CB CYS A 12 1.404 -3.653 -5.700 1.00 0.00 C ATOM 150 SG CYS A 12 2.557 -2.244 -5.752 1.00 0.00 S ATOM 0 H CYS A 12 -0.248 -5.505 -6.017 1.00 0.00 H new ATOM 0 HA CYS A 12 0.266 -3.026 -7.413 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.642 -3.458 -4.945 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.948 -4.542 -5.382 1.00 0.00 H new ATOM 0 HG CYS A 12 3.369 -2.310 -4.739 1.00 0.00 H new ATOM 155 N PRO A 13 2.039 -3.590 -9.048 1.00 0.00 N ATOM 156 CA PRO A 13 3.005 -3.916 -10.101 1.00 0.00 C ATOM 157 C PRO A 13 4.437 -3.965 -9.580 1.00 0.00 C ATOM 158 O PRO A 13 5.351 -4.386 -10.289 1.00 0.00 O ATOM 159 CB PRO A 13 2.839 -2.770 -11.102 1.00 0.00 C ATOM 160 CG PRO A 13 2.316 -1.633 -10.293 1.00 0.00 C ATOM 161 CD PRO A 13 1.459 -2.248 -9.221 1.00 0.00 C ATOM 0 HA PRO A 13 2.825 -4.903 -10.528 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.788 -2.516 -11.574 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.147 -3.039 -11.900 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.132 -1.056 -9.857 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.736 -0.948 -10.911 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.497 -1.672 -8.297 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.413 -2.298 -9.523 1.00 0.00 H new ATOM 169 N GLN A 14 4.625 -3.531 -8.338 1.00 0.00 N ATOM 170 CA GLN A 14 5.947 -3.526 -7.723 1.00 0.00 C ATOM 171 C GLN A 14 6.100 -4.691 -6.751 1.00 0.00 C ATOM 172 O GLN A 14 6.972 -5.544 -6.920 1.00 0.00 O ATOM 173 CB GLN A 14 6.188 -2.203 -6.994 1.00 0.00 C ATOM 174 CG GLN A 14 5.984 -0.979 -7.872 1.00 0.00 C ATOM 175 CD GLN A 14 7.248 -0.566 -8.600 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.707 -1.256 -9.511 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.818 0.565 -8.202 1.00 0.00 N ATOM 0 H GLN A 14 3.879 -3.178 -7.738 1.00 0.00 H new ATOM 0 HA GLN A 14 6.689 -3.637 -8.514 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.516 -2.142 -6.138 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.205 -2.194 -6.602 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.201 -1.186 -8.601 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.636 -0.149 -7.257 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.403 1.105 -7.443 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.671 0.894 -8.655 1.00 0.00 H new ATOM 186 N CYS A 15 5.248 -4.721 -5.732 1.00 0.00 N ATOM 187 CA CYS A 15 5.288 -5.781 -4.732 1.00 0.00 C ATOM 188 C CYS A 15 4.036 -6.649 -4.808 1.00 0.00 C ATOM 189 O CYS A 15 3.171 -6.437 -5.659 1.00 0.00 O ATOM 190 CB CYS A 15 5.422 -5.183 -3.330 1.00 0.00 C ATOM 191 SG CYS A 15 3.901 -4.394 -2.709 1.00 0.00 S ATOM 0 H CYS A 15 4.521 -4.023 -5.577 1.00 0.00 H new ATOM 0 HA CYS A 15 6.156 -6.407 -4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.719 -5.971 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.225 -4.445 -3.336 1.00 0.00 H new ATOM 0 HG CYS A 15 4.113 -3.920 -1.517 1.00 0.00 H new ATOM 196 N SER A 16 3.946 -7.628 -3.914 1.00 0.00 N ATOM 197 CA SER A 16 2.801 -8.532 -3.882 1.00 0.00 C ATOM 198 C SER A 16 1.652 -7.925 -3.083 1.00 0.00 C ATOM 199 O SER A 16 0.902 -8.636 -2.415 1.00 0.00 O ATOM 200 CB SER A 16 3.204 -9.878 -3.276 1.00 0.00 C ATOM 201 OG SER A 16 2.299 -10.899 -3.657 1.00 0.00 O ATOM 0 H SER A 16 4.652 -7.816 -3.202 1.00 0.00 H new ATOM 0 HA SER A 16 2.464 -8.689 -4.907 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.211 -10.140 -3.601 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.231 -9.798 -2.189 1.00 0.00 H new ATOM 0 HG SER A 16 1.386 -10.632 -3.421 1.00 0.00 H new ATOM 207 N TYR A 17 1.521 -6.605 -3.156 1.00 0.00 N ATOM 208 CA TYR A 17 0.466 -5.900 -2.438 1.00 0.00 C ATOM 209 C TYR A 17 -0.822 -5.869 -3.255 1.00 0.00 C ATOM 210 O TYR A 17 -0.855 -5.332 -4.362 1.00 0.00 O ATOM 211 CB TYR A 17 0.909 -4.474 -2.109 1.00 0.00 C ATOM 212 CG TYR A 17 -0.209 -3.596 -1.593 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.160 -3.068 -2.458 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.315 -3.295 -0.241 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.183 -2.265 -1.992 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.336 -2.495 0.235 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.267 -1.982 -0.644 1.00 0.00 C ATOM 218 OH TYR A 17 -3.284 -1.183 -0.175 1.00 0.00 O ATOM 0 H TYR A 17 2.133 -6.001 -3.706 1.00 0.00 H new ATOM 0 HA TYR A 17 0.273 -6.436 -1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.703 -4.512 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.334 -4.019 -3.004 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.098 -3.289 -3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.413 -3.693 0.450 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.912 -1.861 -2.678 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.405 -2.273 1.290 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.200 -1.083 0.796 1.00 0.00 H new ATOM 228 N ALA A 18 -1.881 -6.450 -2.701 1.00 0.00 N ATOM 229 CA ALA A 18 -3.173 -6.487 -3.375 1.00 0.00 C ATOM 230 C ALA A 18 -4.275 -5.930 -2.481 1.00 0.00 C ATOM 231 O ALA A 18 -4.320 -6.214 -1.285 1.00 0.00 O ATOM 232 CB ALA A 18 -3.504 -7.909 -3.802 1.00 0.00 C ATOM 0 H ALA A 18 -1.870 -6.902 -1.787 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.110 -5.858 -4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.471 -7.922 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.736 -8.272 -4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.542 -8.553 -2.923 1.00 0.00 H new ATOM 238 N SER A 19 -5.163 -5.134 -3.070 1.00 0.00 N ATOM 239 CA SER A 19 -6.263 -4.534 -2.325 1.00 0.00 C ATOM 240 C SER A 19 -7.587 -4.731 -3.058 1.00 0.00 C ATOM 241 O SER A 19 -7.622 -4.817 -4.285 1.00 0.00 O ATOM 242 CB SER A 19 -6.005 -3.041 -2.108 1.00 0.00 C ATOM 243 OG SER A 19 -7.157 -2.393 -1.598 1.00 0.00 O ATOM 0 H SER A 19 -5.142 -4.890 -4.060 1.00 0.00 H new ATOM 0 HA SER A 19 -6.326 -5.030 -1.356 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.173 -2.909 -1.416 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.711 -2.579 -3.050 1.00 0.00 H new ATOM 0 HG SER A 19 -7.533 -1.805 -2.286 1.00 0.00 H new ATOM 249 N ALA A 20 -8.673 -4.801 -2.296 1.00 0.00 N ATOM 250 CA ALA A 20 -10.000 -4.985 -2.872 1.00 0.00 C ATOM 251 C ALA A 20 -10.452 -3.736 -3.620 1.00 0.00 C ATOM 252 O ALA A 20 -11.286 -3.811 -4.523 1.00 0.00 O ATOM 253 CB ALA A 20 -11.002 -5.344 -1.784 1.00 0.00 C ATOM 0 H ALA A 20 -8.661 -4.733 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.948 -5.805 -3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.988 -5.478 -2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.694 -6.269 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.042 -4.542 -1.047 1.00 0.00 H new ATOM 259 N ILE A 21 -9.898 -2.590 -3.238 1.00 0.00 N ATOM 260 CA ILE A 21 -10.246 -1.326 -3.874 1.00 0.00 C ATOM 261 C ILE A 21 -9.036 -0.709 -4.568 1.00 0.00 C ATOM 262 O ILE A 21 -7.923 -0.739 -4.043 1.00 0.00 O ATOM 263 CB ILE A 21 -10.807 -0.318 -2.853 1.00 0.00 C ATOM 264 CG1 ILE A 21 -12.038 -0.899 -2.154 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.152 0.995 -3.540 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.271 -0.333 -0.771 1.00 0.00 C ATOM 0 H ILE A 21 -9.207 -2.511 -2.492 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.014 -1.546 -4.615 1.00 0.00 H new ATOM 0 HB ILE A 21 -10.043 -0.122 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.918 -0.709 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.928 -1.981 -2.081 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.547 1.697 -2.806 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.255 1.414 -3.996 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.901 0.816 -4.311 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.160 -0.790 -0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.408 -0.546 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.414 0.746 -0.839 1.00 0.00 H new ATOM 278 N LYS A 22 -9.262 -0.147 -5.750 1.00 0.00 N ATOM 279 CA LYS A 22 -8.192 0.481 -6.517 1.00 0.00 C ATOM 280 C LYS A 22 -7.611 1.673 -5.763 1.00 0.00 C ATOM 281 O LYS A 22 -6.421 1.700 -5.449 1.00 0.00 O ATOM 282 CB LYS A 22 -8.713 0.932 -7.883 1.00 0.00 C ATOM 283 CG LYS A 22 -7.712 1.758 -8.673 1.00 0.00 C ATOM 284 CD LYS A 22 -7.910 1.591 -10.170 1.00 0.00 C ATOM 285 CE LYS A 22 -7.229 0.333 -10.686 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.522 0.094 -12.126 1.00 0.00 N ATOM 0 H LYS A 22 -10.177 -0.113 -6.199 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.401 -0.255 -6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.987 0.053 -8.466 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.622 1.516 -7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.816 2.810 -8.406 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.699 1.459 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.976 1.547 -10.394 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.510 2.462 -10.690 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.152 0.419 -10.544 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.560 -0.525 -10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.040 -0.773 -12.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.548 -0.014 -12.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.183 0.901 -12.688 1.00 0.00 H new ATOM 300 N ALA A 23 -8.458 2.656 -5.476 1.00 0.00 N ATOM 301 CA ALA A 23 -8.028 3.848 -4.756 1.00 0.00 C ATOM 302 C ALA A 23 -6.956 3.511 -3.726 1.00 0.00 C ATOM 303 O ALA A 23 -5.938 4.196 -3.628 1.00 0.00 O ATOM 304 CB ALA A 23 -9.218 4.516 -4.083 1.00 0.00 C ATOM 0 H ALA A 23 -9.446 2.650 -5.731 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.596 4.542 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.882 5.405 -3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.950 4.801 -4.838 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.675 3.821 -3.379 1.00 0.00 H new ATOM 310 N ASN A 24 -7.191 2.452 -2.958 1.00 0.00 N ATOM 311 CA ASN A 24 -6.245 2.025 -1.934 1.00 0.00 C ATOM 312 C ASN A 24 -4.871 1.756 -2.540 1.00 0.00 C ATOM 313 O ASN A 24 -3.852 2.220 -2.027 1.00 0.00 O ATOM 314 CB ASN A 24 -6.758 0.769 -1.228 1.00 0.00 C ATOM 315 CG ASN A 24 -6.194 0.621 0.172 1.00 0.00 C ATOM 316 OD1 ASN A 24 -5.126 1.150 0.482 1.00 0.00 O ATOM 317 ND2 ASN A 24 -6.910 -0.102 1.025 1.00 0.00 N ATOM 0 H ASN A 24 -8.029 1.874 -3.026 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.149 2.830 -1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.846 0.803 -1.176 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.494 -0.109 -1.818 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.580 -0.237 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.790 -0.522 0.725 1.00 0.00 H new ATOM 324 N LEU A 25 -4.851 1.005 -3.636 1.00 0.00 N ATOM 325 CA LEU A 25 -3.603 0.674 -4.314 1.00 0.00 C ATOM 326 C LEU A 25 -2.902 1.934 -4.810 1.00 0.00 C ATOM 327 O LEU A 25 -1.694 2.093 -4.638 1.00 0.00 O ATOM 328 CB LEU A 25 -3.871 -0.270 -5.487 1.00 0.00 C ATOM 329 CG LEU A 25 -2.710 -0.478 -6.461 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.468 -0.944 -5.717 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.094 -1.478 -7.542 1.00 0.00 C ATOM 0 H LEU A 25 -5.685 0.614 -4.074 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.950 0.176 -3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.161 -1.241 -5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.725 0.112 -6.047 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.486 0.475 -6.940 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.652 -1.087 -6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.182 -0.193 -4.980 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.679 -1.886 -5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.256 -1.614 -8.226 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.345 -2.433 -7.081 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.956 -1.104 -8.094 1.00 0.00 H new ATOM 343 N ASN A 26 -3.669 2.828 -5.425 1.00 0.00 N ATOM 344 CA ASN A 26 -3.122 4.076 -5.945 1.00 0.00 C ATOM 345 C ASN A 26 -2.227 4.751 -4.910 1.00 0.00 C ATOM 346 O ASN A 26 -1.108 5.164 -5.215 1.00 0.00 O ATOM 347 CB ASN A 26 -4.253 5.023 -6.353 1.00 0.00 C ATOM 348 CG ASN A 26 -3.804 6.056 -7.369 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.691 5.987 -7.890 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.672 7.020 -7.654 1.00 0.00 N ATOM 0 H ASN A 26 -4.671 2.712 -5.576 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.520 3.841 -6.823 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.077 4.443 -6.769 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.635 5.531 -5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.427 7.744 -8.330 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.584 7.037 -7.197 1.00 0.00 H new ATOM 357 N VAL A 27 -2.728 4.859 -3.683 1.00 0.00 N ATOM 358 CA VAL A 27 -1.975 5.482 -2.602 1.00 0.00 C ATOM 359 C VAL A 27 -0.762 4.640 -2.221 1.00 0.00 C ATOM 360 O VAL A 27 0.322 5.169 -1.974 1.00 0.00 O ATOM 361 CB VAL A 27 -2.853 5.692 -1.354 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.031 6.275 -0.214 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.037 6.590 -1.681 1.00 0.00 C ATOM 0 H VAL A 27 -3.653 4.523 -3.414 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.640 6.452 -2.968 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.237 4.723 -1.035 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.668 6.416 0.659 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.220 5.592 0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.615 7.235 -0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.647 6.728 -0.788 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.675 7.558 -2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.639 6.128 -2.464 1.00 0.00 H new ATOM 373 N HIS A 28 -0.953 3.325 -2.175 1.00 0.00 N ATOM 374 CA HIS A 28 0.126 2.408 -1.824 1.00 0.00 C ATOM 375 C HIS A 28 1.351 2.650 -2.702 1.00 0.00 C ATOM 376 O HIS A 28 2.488 2.486 -2.257 1.00 0.00 O ATOM 377 CB HIS A 28 -0.341 0.959 -1.968 1.00 0.00 C ATOM 378 CG HIS A 28 0.770 -0.040 -1.868 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.227 -0.540 -0.666 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.515 -0.636 -2.829 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.206 -1.397 -0.892 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.400 -1.474 -2.197 1.00 0.00 N ATOM 0 H HIS A 28 -1.844 2.871 -2.376 1.00 0.00 H new ATOM 0 HA HIS A 28 0.403 2.591 -0.786 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.081 0.746 -1.197 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.840 0.840 -2.930 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.429 -0.481 -3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.755 -1.942 -0.138 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.094 -2.061 -2.660 1.00 0.00 H new ATOM 390 N LEU A 29 1.111 3.040 -3.949 1.00 0.00 N ATOM 391 CA LEU A 29 2.195 3.303 -4.889 1.00 0.00 C ATOM 392 C LEU A 29 2.927 4.592 -4.529 1.00 0.00 C ATOM 393 O LEU A 29 4.155 4.659 -4.593 1.00 0.00 O ATOM 394 CB LEU A 29 1.649 3.395 -6.315 1.00 0.00 C ATOM 395 CG LEU A 29 0.998 2.127 -6.868 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.114 2.478 -7.843 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.039 1.243 -7.539 1.00 0.00 C ATOM 0 H LEU A 29 0.176 3.181 -4.332 1.00 0.00 H new ATOM 0 HA LEU A 29 2.903 2.476 -4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.916 4.201 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.466 3.678 -6.978 1.00 0.00 H new ATOM 0 HG LEU A 29 0.561 1.574 -6.036 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.565 1.562 -8.226 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.873 3.070 -7.332 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.297 3.054 -8.672 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.558 0.345 -7.927 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.505 1.788 -8.360 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.801 0.962 -6.812 1.00 0.00 H new ATOM 409 N ARG A 30 2.166 5.613 -4.148 1.00 0.00 N ATOM 410 CA ARG A 30 2.742 6.899 -3.776 1.00 0.00 C ATOM 411 C ARG A 30 4.019 6.708 -2.964 1.00 0.00 C ATOM 412 O ARG A 30 4.888 7.580 -2.939 1.00 0.00 O ATOM 413 CB ARG A 30 1.732 7.722 -2.974 1.00 0.00 C ATOM 414 CG ARG A 30 0.561 8.225 -3.802 1.00 0.00 C ATOM 415 CD ARG A 30 -0.573 8.720 -2.919 1.00 0.00 C ATOM 416 NE ARG A 30 -1.827 8.847 -3.658 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.112 9.874 -4.451 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.237 10.858 -4.608 1.00 0.00 N ATOM 419 NH2 ARG A 30 -3.274 9.917 -5.090 1.00 0.00 N ATOM 0 H ARG A 30 1.148 5.574 -4.089 1.00 0.00 H new ATOM 0 HA ARG A 30 2.991 7.436 -4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.351 7.114 -2.153 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.244 8.575 -2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.895 9.032 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.199 7.424 -4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.711 8.031 -2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.305 9.686 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.522 8.107 -3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.342 10.828 -4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.459 11.645 -5.218 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.949 9.161 -4.972 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.492 10.706 -5.699 1.00 0.00 H new ATOM 433 N LYS A 31 4.126 5.563 -2.299 1.00 0.00 N ATOM 434 CA LYS A 31 5.296 5.255 -1.486 1.00 0.00 C ATOM 435 C LYS A 31 6.360 4.539 -2.312 1.00 0.00 C ATOM 436 O LYS A 31 7.557 4.773 -2.138 1.00 0.00 O ATOM 437 CB LYS A 31 4.897 4.390 -0.288 1.00 0.00 C ATOM 438 CG LYS A 31 3.843 5.029 0.599 1.00 0.00 C ATOM 439 CD LYS A 31 3.032 3.982 1.344 1.00 0.00 C ATOM 440 CE LYS A 31 2.344 4.574 2.565 1.00 0.00 C ATOM 441 NZ LYS A 31 3.319 4.936 3.630 1.00 0.00 N ATOM 0 H LYS A 31 3.415 4.832 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 31 5.714 6.195 -1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.523 3.432 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.784 4.180 0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.324 5.695 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.177 5.642 -0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.285 3.556 0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.686 3.166 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.782 5.460 2.271 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.625 3.857 2.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.825 5.010 4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.053 4.202 3.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.761 5.849 3.401 1.00 0.00 H new ATOM 455 N HIS A 32 5.917 3.667 -3.212 1.00 0.00 N ATOM 456 CA HIS A 32 6.832 2.919 -4.066 1.00 0.00 C ATOM 457 C HIS A 32 7.714 3.864 -4.877 1.00 0.00 C ATOM 458 O HIS A 32 8.939 3.738 -4.879 1.00 0.00 O ATOM 459 CB HIS A 32 6.049 2.001 -5.006 1.00 0.00 C ATOM 460 CG HIS A 32 5.807 0.634 -4.444 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.817 -0.172 -3.962 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.661 -0.068 -4.286 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.303 -1.311 -3.534 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.996 -1.273 -3.719 1.00 0.00 N ATOM 0 H HIS A 32 4.930 3.461 -3.369 1.00 0.00 H new ATOM 0 HA HIS A 32 7.473 2.312 -3.427 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.090 2.465 -5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.593 1.907 -5.946 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.807 0.073 -3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.668 0.259 -4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.857 -2.133 -3.106 1.00 0.00 H new ATOM 472 N THR A 33 7.083 4.810 -5.565 1.00 0.00 N ATOM 473 CA THR A 33 7.810 5.775 -6.381 1.00 0.00 C ATOM 474 C THR A 33 8.304 6.945 -5.538 1.00 0.00 C ATOM 475 O THR A 33 7.543 7.539 -4.775 1.00 0.00 O ATOM 476 CB THR A 33 6.933 6.315 -7.526 1.00 0.00 C ATOM 477 OG1 THR A 33 7.710 7.164 -8.379 1.00 0.00 O ATOM 478 CG2 THR A 33 5.744 7.089 -6.979 1.00 0.00 C ATOM 0 H THR A 33 6.070 4.929 -5.574 1.00 0.00 H new ATOM 0 HA THR A 33 8.666 5.250 -6.806 1.00 0.00 H new ATOM 0 HB THR A 33 6.560 5.466 -8.100 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.146 7.502 -9.106 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.140 7.460 -7.807 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.139 6.432 -6.354 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.100 7.930 -6.384 1.00 0.00 H new