USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 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 17 TYR OH : rot 151:sc= 0.0286 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.909 K(o=-0.88,f=-2!) USER MOD Set 2.1: A 12 CYS SG : rot 70:sc= 0.175 USER MOD Set 2.2: A 15 CYS SG : rot -39:sc= -1.99 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.267 K(o=-1.5,f=-7!) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.531 K(o=-1.5,f=-7.6) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0154 (180deg=-0.179) USER MOD Single : A 14 GLN : amide:sc= -0.352 K(o=-0.35,f=-1.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -90:sc= -0.673 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.169 K(o=-0.17,f=-2.3!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.359 -8.405 -5.971 1.00 0.00 N ATOM 89 CA PRO A 9 -8.224 -8.301 -7.427 1.00 0.00 C ATOM 90 C PRO A 9 -7.092 -7.366 -7.838 1.00 0.00 C ATOM 91 O PRO A 9 -6.265 -7.710 -8.684 1.00 0.00 O ATOM 92 CB PRO A 9 -9.574 -7.731 -7.869 1.00 0.00 C ATOM 93 CG PRO A 9 -10.084 -6.998 -6.676 1.00 0.00 C ATOM 94 CD PRO A 9 -9.586 -7.758 -5.478 1.00 0.00 C ATOM 0 HA PRO A 9 -7.981 -9.261 -7.883 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.462 -7.065 -8.725 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.259 -8.524 -8.170 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.721 -5.970 -6.665 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.173 -6.951 -6.683 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.381 -7.094 -4.638 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.316 -8.490 -5.135 1.00 0.00 H new ATOM 102 N TYR A 10 -7.059 -6.183 -7.235 1.00 0.00 N ATOM 103 CA TYR A 10 -6.028 -5.197 -7.540 1.00 0.00 C ATOM 104 C TYR A 10 -4.678 -5.629 -6.977 1.00 0.00 C ATOM 105 O TYR A 10 -4.523 -5.807 -5.769 1.00 0.00 O ATOM 106 CB TYR A 10 -6.416 -3.831 -6.974 1.00 0.00 C ATOM 107 CG TYR A 10 -7.761 -3.335 -7.456 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.931 -3.688 -6.796 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.861 -2.511 -8.571 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.162 -3.238 -7.234 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.087 -2.055 -9.014 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.235 -2.422 -8.343 1.00 0.00 C ATOM 113 OH TYR A 10 -11.458 -1.970 -8.781 1.00 0.00 O ATOM 0 H TYR A 10 -7.734 -5.883 -6.532 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.942 -5.122 -8.624 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.428 -3.888 -5.886 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.651 -3.104 -7.246 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.878 -4.325 -5.926 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.965 -2.222 -9.100 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.062 -3.524 -6.710 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.147 -1.414 -9.881 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.334 -1.405 -9.572 1.00 0.00 H new ATOM 123 N LYS A 11 -3.701 -5.795 -7.863 1.00 0.00 N ATOM 124 CA LYS A 11 -2.362 -6.204 -7.457 1.00 0.00 C ATOM 125 C LYS A 11 -1.345 -5.106 -7.752 1.00 0.00 C ATOM 126 O LYS A 11 -1.509 -4.331 -8.695 1.00 0.00 O ATOM 127 CB LYS A 11 -1.959 -7.493 -8.178 1.00 0.00 C ATOM 128 CG LYS A 11 -2.369 -8.756 -7.440 1.00 0.00 C ATOM 129 CD LYS A 11 -3.852 -9.043 -7.606 1.00 0.00 C ATOM 130 CE LYS A 11 -4.178 -10.494 -7.287 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.685 -11.419 -8.345 1.00 0.00 N ATOM 0 H LYS A 11 -3.812 -5.652 -8.867 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.375 -6.385 -6.382 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.409 -7.500 -9.171 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.878 -7.499 -8.318 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.790 -9.601 -7.813 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.134 -8.652 -6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.426 -8.388 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.155 -8.817 -8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.731 -10.765 -6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.257 -10.608 -7.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.136 -12.349 -8.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.921 -11.033 -9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.653 -11.522 -8.263 1.00 0.00 H new ATOM 145 N CYS A 12 -0.294 -5.046 -6.942 1.00 0.00 N ATOM 146 CA CYS A 12 0.751 -4.044 -7.116 1.00 0.00 C ATOM 147 C CYS A 12 1.795 -4.516 -8.124 1.00 0.00 C ATOM 148 O CYS A 12 2.340 -5.615 -8.022 1.00 0.00 O ATOM 149 CB CYS A 12 1.422 -3.738 -5.775 1.00 0.00 C ATOM 150 SG CYS A 12 2.642 -2.387 -5.846 1.00 0.00 S ATOM 0 H CYS A 12 -0.143 -5.680 -6.158 1.00 0.00 H new ATOM 0 HA CYS A 12 0.288 -3.135 -7.499 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.653 -3.481 -5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.915 -4.640 -5.413 1.00 0.00 H new ATOM 0 HG CYS A 12 2.028 -1.257 -6.033 1.00 0.00 H new ATOM 155 N PRO A 13 2.081 -3.665 -9.121 1.00 0.00 N ATOM 156 CA PRO A 13 3.062 -3.973 -10.166 1.00 0.00 C ATOM 157 C PRO A 13 4.491 -3.985 -9.635 1.00 0.00 C ATOM 158 O PRO A 13 5.422 -4.367 -10.342 1.00 0.00 O ATOM 159 CB PRO A 13 2.875 -2.835 -11.173 1.00 0.00 C ATOM 160 CG PRO A 13 2.320 -1.708 -10.373 1.00 0.00 C ATOM 161 CD PRO A 13 1.470 -2.338 -9.305 1.00 0.00 C ATOM 0 HA PRO A 13 2.909 -4.966 -10.589 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.821 -2.561 -11.640 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.195 -3.124 -11.975 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.119 -1.110 -9.934 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.729 -1.039 -10.999 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.487 -1.757 -8.383 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.428 -2.415 -9.614 1.00 0.00 H new ATOM 169 N GLN A 14 4.656 -3.564 -8.385 1.00 0.00 N ATOM 170 CA GLN A 14 5.973 -3.526 -7.760 1.00 0.00 C ATOM 171 C GLN A 14 6.172 -4.724 -6.836 1.00 0.00 C ATOM 172 O GLN A 14 7.052 -5.555 -7.061 1.00 0.00 O ATOM 173 CB GLN A 14 6.151 -2.226 -6.974 1.00 0.00 C ATOM 174 CG GLN A 14 5.900 -0.976 -7.801 1.00 0.00 C ATOM 175 CD GLN A 14 7.138 -0.509 -8.542 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.729 -1.258 -9.321 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.537 0.735 -8.303 1.00 0.00 N ATOM 0 H GLN A 14 3.895 -3.245 -7.786 1.00 0.00 H new ATOM 0 HA GLN A 14 6.723 -3.570 -8.550 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.471 -2.230 -6.122 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.164 -2.189 -6.573 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.104 -1.174 -8.519 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.549 -0.177 -7.148 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.017 1.321 -7.650 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.363 1.105 -8.773 1.00 0.00 H new ATOM 186 N CYS A 15 5.348 -4.806 -5.796 1.00 0.00 N ATOM 187 CA CYS A 15 5.433 -5.901 -4.838 1.00 0.00 C ATOM 188 C CYS A 15 4.209 -6.807 -4.937 1.00 0.00 C ATOM 189 O CYS A 15 3.347 -6.610 -5.793 1.00 0.00 O ATOM 190 CB CYS A 15 5.560 -5.352 -3.415 1.00 0.00 C ATOM 191 SG CYS A 15 4.072 -4.490 -2.815 1.00 0.00 S ATOM 0 H CYS A 15 4.614 -4.127 -5.596 1.00 0.00 H new ATOM 0 HA CYS A 15 6.319 -6.490 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.787 -6.176 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.405 -4.665 -3.376 1.00 0.00 H new ATOM 0 HG CYS A 15 3.551 -3.798 -3.784 1.00 0.00 H new ATOM 196 N SER A 16 4.142 -7.800 -4.056 1.00 0.00 N ATOM 197 CA SER A 16 3.027 -8.739 -4.047 1.00 0.00 C ATOM 198 C SER A 16 1.861 -8.189 -3.230 1.00 0.00 C ATOM 199 O SER A 16 1.136 -8.941 -2.578 1.00 0.00 O ATOM 200 CB SER A 16 3.472 -10.087 -3.477 1.00 0.00 C ATOM 201 OG SER A 16 4.244 -10.809 -4.421 1.00 0.00 O ATOM 0 H SER A 16 4.847 -7.975 -3.340 1.00 0.00 H new ATOM 0 HA SER A 16 2.694 -8.880 -5.075 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.056 -9.927 -2.571 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.597 -10.672 -3.194 1.00 0.00 H new ATOM 0 HG SER A 16 4.518 -11.666 -4.033 1.00 0.00 H new ATOM 207 N TYR A 17 1.687 -6.873 -3.272 1.00 0.00 N ATOM 208 CA TYR A 17 0.611 -6.221 -2.534 1.00 0.00 C ATOM 209 C TYR A 17 -0.699 -6.282 -3.314 1.00 0.00 C ATOM 210 O TYR A 17 -0.732 -6.017 -4.515 1.00 0.00 O ATOM 211 CB TYR A 17 0.975 -4.765 -2.241 1.00 0.00 C ATOM 212 CG TYR A 17 -0.154 -3.971 -1.623 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.396 -4.019 -0.256 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.977 -3.172 -2.406 1.00 0.00 C ATOM 215 CE1 TYR A 17 -1.427 -3.296 0.313 1.00 0.00 C ATOM 216 CE2 TYR A 17 -2.009 -2.444 -1.846 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.230 -2.510 -0.487 1.00 0.00 C ATOM 218 OH TYR A 17 -3.257 -1.787 0.076 1.00 0.00 O ATOM 0 H TYR A 17 2.277 -6.237 -3.809 1.00 0.00 H new ATOM 0 HA TYR A 17 0.477 -6.752 -1.592 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.834 -4.742 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.282 -4.282 -3.169 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.233 -4.632 0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.807 -3.119 -3.471 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.603 -3.346 1.377 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.639 -1.827 -2.469 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.420 -0.981 -0.457 1.00 0.00 H new ATOM 228 N ALA A 18 -1.777 -6.633 -2.620 1.00 0.00 N ATOM 229 CA ALA A 18 -3.091 -6.726 -3.246 1.00 0.00 C ATOM 230 C ALA A 18 -4.139 -5.969 -2.437 1.00 0.00 C ATOM 231 O ALA A 18 -4.236 -6.133 -1.221 1.00 0.00 O ATOM 232 CB ALA A 18 -3.496 -8.184 -3.405 1.00 0.00 C ATOM 0 H ALA A 18 -1.767 -6.857 -1.625 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.031 -6.267 -4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.479 -8.240 -3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.766 -8.698 -4.030 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.534 -8.660 -2.425 1.00 0.00 H new ATOM 238 N SER A 19 -4.920 -5.139 -3.120 1.00 0.00 N ATOM 239 CA SER A 19 -5.958 -4.352 -2.464 1.00 0.00 C ATOM 240 C SER A 19 -7.325 -4.633 -3.082 1.00 0.00 C ATOM 241 O SER A 19 -7.426 -4.986 -4.257 1.00 0.00 O ATOM 242 CB SER A 19 -5.637 -2.860 -2.565 1.00 0.00 C ATOM 243 OG SER A 19 -5.042 -2.549 -3.813 1.00 0.00 O ATOM 0 H SER A 19 -4.854 -4.994 -4.127 1.00 0.00 H new ATOM 0 HA SER A 19 -5.988 -4.639 -1.413 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.551 -2.279 -2.440 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.964 -2.574 -1.757 1.00 0.00 H new ATOM 0 HG SER A 19 -4.068 -2.631 -3.741 1.00 0.00 H new ATOM 249 N ALA A 20 -8.373 -4.474 -2.281 1.00 0.00 N ATOM 250 CA ALA A 20 -9.734 -4.708 -2.748 1.00 0.00 C ATOM 251 C ALA A 20 -10.248 -3.523 -3.559 1.00 0.00 C ATOM 252 O ALA A 20 -11.003 -3.695 -4.516 1.00 0.00 O ATOM 253 CB ALA A 20 -10.656 -4.985 -1.570 1.00 0.00 C ATOM 0 H ALA A 20 -8.306 -4.184 -1.305 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.723 -5.582 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.669 -5.158 -1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.307 -5.868 -1.035 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.654 -4.128 -0.897 1.00 0.00 H new ATOM 259 N ILE A 21 -9.835 -2.322 -3.168 1.00 0.00 N ATOM 260 CA ILE A 21 -10.254 -1.109 -3.859 1.00 0.00 C ATOM 261 C ILE A 21 -9.097 -0.493 -4.638 1.00 0.00 C ATOM 262 O ILE A 21 -7.948 -0.528 -4.197 1.00 0.00 O ATOM 263 CB ILE A 21 -10.809 -0.063 -2.874 1.00 0.00 C ATOM 264 CG1 ILE A 21 -12.001 -0.637 -2.105 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.210 1.203 -3.616 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.274 0.072 -0.797 1.00 0.00 C ATOM 0 H ILE A 21 -9.211 -2.163 -2.377 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.044 -1.398 -4.553 1.00 0.00 H new ATOM 0 HB ILE A 21 -10.027 0.191 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.890 -0.579 -2.733 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.820 -1.693 -1.906 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.600 1.933 -2.906 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.339 1.619 -4.122 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.978 0.966 -4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.132 -0.388 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.400 -0.008 -0.150 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.487 1.123 -0.991 1.00 0.00 H new ATOM 278 N LYS A 22 -9.408 0.073 -5.799 1.00 0.00 N ATOM 279 CA LYS A 22 -8.396 0.701 -6.641 1.00 0.00 C ATOM 280 C LYS A 22 -7.717 1.853 -5.907 1.00 0.00 C ATOM 281 O LYS A 22 -6.500 1.853 -5.724 1.00 0.00 O ATOM 282 CB LYS A 22 -9.026 1.210 -7.939 1.00 0.00 C ATOM 283 CG LYS A 22 -8.053 1.954 -8.837 1.00 0.00 C ATOM 284 CD LYS A 22 -7.334 1.008 -9.784 1.00 0.00 C ATOM 285 CE LYS A 22 -6.051 1.623 -10.320 1.00 0.00 C ATOM 286 NZ LYS A 22 -6.291 2.422 -11.553 1.00 0.00 N ATOM 0 H LYS A 22 -10.354 0.110 -6.179 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.642 -0.049 -6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.440 0.364 -8.488 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.859 1.870 -7.695 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.591 2.707 -9.413 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.322 2.482 -8.225 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.103 0.078 -9.265 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.992 0.754 -10.615 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.607 2.260 -9.555 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.331 0.833 -10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.392 2.824 -11.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.691 1.809 -12.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.958 3.192 -11.343 1.00 0.00 H new ATOM 300 N ALA A 23 -8.511 2.832 -5.488 1.00 0.00 N ATOM 301 CA ALA A 23 -7.987 3.988 -4.771 1.00 0.00 C ATOM 302 C ALA A 23 -6.970 3.565 -3.717 1.00 0.00 C ATOM 303 O ALA A 23 -5.955 4.231 -3.518 1.00 0.00 O ATOM 304 CB ALA A 23 -9.123 4.770 -4.128 1.00 0.00 C ATOM 0 H ALA A 23 -9.521 2.848 -5.633 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.480 4.631 -5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.717 5.630 -3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.812 5.113 -4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.655 4.128 -3.426 1.00 0.00 H new ATOM 310 N ASN A 24 -7.250 2.454 -3.043 1.00 0.00 N ATOM 311 CA ASN A 24 -6.359 1.942 -2.008 1.00 0.00 C ATOM 312 C ASN A 24 -4.968 1.671 -2.572 1.00 0.00 C ATOM 313 O ASN A 24 -3.958 1.974 -1.937 1.00 0.00 O ATOM 314 CB ASN A 24 -6.933 0.662 -1.399 1.00 0.00 C ATOM 315 CG ASN A 24 -6.075 0.122 -0.271 1.00 0.00 C ATOM 316 OD1 ASN A 24 -4.995 0.645 0.007 1.00 0.00 O ATOM 317 ND2 ASN A 24 -6.552 -0.929 0.385 1.00 0.00 N ATOM 0 H ASN A 24 -8.087 1.891 -3.195 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.274 2.700 -1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.937 0.860 -1.025 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.026 -0.097 -2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.019 -1.335 1.154 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.452 -1.330 0.120 1.00 0.00 H new ATOM 324 N LEU A 25 -4.923 1.098 -3.770 1.00 0.00 N ATOM 325 CA LEU A 25 -3.656 0.785 -4.422 1.00 0.00 C ATOM 326 C LEU A 25 -2.912 2.061 -4.805 1.00 0.00 C ATOM 327 O LEU A 25 -1.713 2.189 -4.560 1.00 0.00 O ATOM 328 CB LEU A 25 -3.897 -0.071 -5.666 1.00 0.00 C ATOM 329 CG LEU A 25 -2.650 -0.485 -6.449 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.569 -0.985 -5.504 1.00 0.00 C ATOM 331 CD2 LEU A 25 -2.996 -1.550 -7.479 1.00 0.00 C ATOM 0 H LEU A 25 -5.749 0.841 -4.310 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.042 0.225 -3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.428 -0.974 -5.364 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.557 0.478 -6.337 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.267 0.389 -6.975 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.689 -1.275 -6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.301 -0.192 -4.806 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.941 -1.847 -4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.097 -1.832 -8.027 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.403 -2.426 -6.974 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.736 -1.156 -8.175 1.00 0.00 H new ATOM 343 N ASN A 26 -3.632 3.002 -5.406 1.00 0.00 N ATOM 344 CA ASN A 26 -3.040 4.269 -5.821 1.00 0.00 C ATOM 345 C ASN A 26 -2.139 4.833 -4.727 1.00 0.00 C ATOM 346 O ASN A 26 -0.992 5.201 -4.981 1.00 0.00 O ATOM 347 CB ASN A 26 -4.137 5.279 -6.166 1.00 0.00 C ATOM 348 CG ASN A 26 -4.538 5.220 -7.628 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.947 4.482 -8.416 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.546 6.002 -7.996 1.00 0.00 N ATOM 0 H ASN A 26 -4.626 2.912 -5.617 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.433 4.085 -6.707 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.012 5.088 -5.544 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.790 6.284 -5.928 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.860 6.007 -8.967 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.007 6.598 -7.308 1.00 0.00 H new ATOM 357 N VAL A 27 -2.667 4.898 -3.509 1.00 0.00 N ATOM 358 CA VAL A 27 -1.910 5.416 -2.375 1.00 0.00 C ATOM 359 C VAL A 27 -0.715 4.524 -2.058 1.00 0.00 C ATOM 360 O VAL A 27 0.364 5.010 -1.719 1.00 0.00 O ATOM 361 CB VAL A 27 -2.794 5.536 -1.119 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.977 6.038 0.062 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.978 6.453 -1.387 1.00 0.00 C ATOM 0 H VAL A 27 -3.615 4.599 -3.282 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.555 6.407 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.179 4.547 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.618 6.117 0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.165 5.340 0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.562 7.018 -0.173 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.592 6.526 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.616 7.444 -1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.576 6.047 -2.203 1.00 0.00 H new ATOM 373 N HIS A 28 -0.914 3.214 -2.172 1.00 0.00 N ATOM 374 CA HIS A 28 0.148 2.253 -1.899 1.00 0.00 C ATOM 375 C HIS A 28 1.369 2.531 -2.771 1.00 0.00 C ATOM 376 O HIS A 28 2.508 2.418 -2.316 1.00 0.00 O ATOM 377 CB HIS A 28 -0.351 0.828 -2.140 1.00 0.00 C ATOM 378 CG HIS A 28 0.732 -0.205 -2.075 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.308 -0.618 -0.892 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.343 -0.910 -3.055 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.227 -1.532 -1.148 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.268 -1.727 -2.454 1.00 0.00 N ATOM 0 H HIS A 28 -1.801 2.795 -2.451 1.00 0.00 H new ATOM 0 HA HIS A 28 0.438 2.357 -0.854 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.115 0.589 -1.400 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.829 0.780 -3.118 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.063 -0.272 0.036 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.141 -0.842 -4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.840 -2.034 -0.415 1.00 0.00 H new ATOM 390 N LEU A 29 1.125 2.893 -4.025 1.00 0.00 N ATOM 391 CA LEU A 29 2.205 3.187 -4.961 1.00 0.00 C ATOM 392 C LEU A 29 2.891 4.502 -4.605 1.00 0.00 C ATOM 393 O LEU A 29 4.118 4.602 -4.640 1.00 0.00 O ATOM 394 CB LEU A 29 1.664 3.251 -6.390 1.00 0.00 C ATOM 395 CG LEU A 29 1.065 1.956 -6.940 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.046 2.261 -7.933 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.145 1.103 -7.590 1.00 0.00 C ATOM 0 H LEU A 29 0.189 2.990 -4.418 1.00 0.00 H new ATOM 0 HA LEU A 29 2.940 2.385 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.901 4.028 -6.434 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.474 3.562 -7.050 1.00 0.00 H new ATOM 0 HG LEU A 29 0.637 1.394 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.460 1.327 -8.314 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.832 2.831 -7.436 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.356 2.844 -8.762 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.701 0.185 -7.976 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.602 1.657 -8.410 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.906 0.855 -6.851 1.00 0.00 H new ATOM 409 N ARG A 30 2.092 5.506 -4.261 1.00 0.00 N ATOM 410 CA ARG A 30 2.623 6.815 -3.898 1.00 0.00 C ATOM 411 C ARG A 30 3.880 6.673 -3.045 1.00 0.00 C ATOM 412 O ARG A 30 4.724 7.569 -3.010 1.00 0.00 O ATOM 413 CB ARG A 30 1.569 7.625 -3.142 1.00 0.00 C ATOM 414 CG ARG A 30 0.541 8.283 -4.048 1.00 0.00 C ATOM 415 CD ARG A 30 -0.498 9.050 -3.246 1.00 0.00 C ATOM 416 NE ARG A 30 0.026 10.315 -2.739 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.572 11.033 -1.795 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.709 10.613 -1.258 1.00 0.00 N ATOM 419 NH2 ARG A 30 -0.033 12.175 -1.385 1.00 0.00 N ATOM 0 H ARG A 30 1.075 5.439 -4.226 1.00 0.00 H new ATOM 0 HA ARG A 30 2.885 7.341 -4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.055 6.970 -2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.068 8.395 -2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.043 8.961 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.047 7.522 -4.652 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.369 9.243 -3.872 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.836 8.437 -2.411 1.00 0.00 H new ATOM 0 HE ARG A 30 0.899 10.667 -3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.127 9.736 -1.570 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.166 11.167 -0.533 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.842 12.502 -1.795 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.494 12.725 -0.660 1.00 0.00 H new ATOM 433 N LYS A 31 3.998 5.543 -2.357 1.00 0.00 N ATOM 434 CA LYS A 31 5.151 5.282 -1.503 1.00 0.00 C ATOM 435 C LYS A 31 6.246 4.553 -2.275 1.00 0.00 C ATOM 436 O LYS A 31 7.435 4.791 -2.061 1.00 0.00 O ATOM 437 CB LYS A 31 4.734 4.456 -0.285 1.00 0.00 C ATOM 438 CG LYS A 31 3.545 5.033 0.463 1.00 0.00 C ATOM 439 CD LYS A 31 2.731 3.944 1.142 1.00 0.00 C ATOM 440 CE LYS A 31 1.314 4.410 1.438 1.00 0.00 C ATOM 441 NZ LYS A 31 1.215 5.075 2.767 1.00 0.00 N ATOM 0 H LYS A 31 3.308 4.792 -2.374 1.00 0.00 H new ATOM 0 HA LYS A 31 5.545 6.240 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.492 3.444 -0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.580 4.379 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.895 5.746 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.910 5.584 -0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.699 3.061 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.219 3.649 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.989 5.102 0.661 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.637 3.556 1.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.234 5.378 2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.500 4.407 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.842 5.905 2.788 1.00 0.00 H new ATOM 455 N HIS A 32 5.837 3.664 -3.175 1.00 0.00 N ATOM 456 CA HIS A 32 6.783 2.901 -3.981 1.00 0.00 C ATOM 457 C HIS A 32 7.631 3.828 -4.846 1.00 0.00 C ATOM 458 O HIS A 32 8.799 3.546 -5.119 1.00 0.00 O ATOM 459 CB HIS A 32 6.041 1.897 -4.864 1.00 0.00 C ATOM 460 CG HIS A 32 5.843 0.561 -4.216 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.875 -0.167 -3.662 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.723 -0.178 -4.035 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.399 -1.296 -3.169 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.095 -1.327 -3.382 1.00 0.00 N ATOM 0 H HIS A 32 4.857 3.455 -3.364 1.00 0.00 H new ATOM 0 HA HIS A 32 7.444 2.359 -3.305 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.068 2.310 -5.131 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.596 1.763 -5.793 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.723 0.087 -4.346 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.977 -2.063 -2.676 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.467 -2.082 -3.106 1.00 0.00 H new ATOM 472 N THR A 33 7.036 4.936 -5.277 1.00 0.00 N ATOM 473 CA THR A 33 7.736 5.904 -6.113 1.00 0.00 C ATOM 474 C THR A 33 8.055 7.174 -5.333 1.00 0.00 C ATOM 475 O THR A 33 7.305 8.148 -5.380 1.00 0.00 O ATOM 476 CB THR A 33 6.907 6.273 -7.357 1.00 0.00 C ATOM 477 OG1 THR A 33 7.486 7.407 -8.012 1.00 0.00 O ATOM 478 CG2 THR A 33 5.467 6.582 -6.977 1.00 0.00 C ATOM 0 H THR A 33 6.071 5.185 -5.061 1.00 0.00 H new ATOM 0 HA THR A 33 8.666 5.434 -6.432 1.00 0.00 H new ATOM 0 HB THR A 33 6.911 5.420 -8.035 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.954 7.635 -8.803 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.902 6.840 -7.873 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.020 5.707 -6.505 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.446 7.421 -6.281 1.00 0.00 H new