USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= -0.0428 (180deg=-0.565) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 76:sc= 0.792 USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 -3.543 2.661 -5.920 1.00 1.00 N ATOM 63 CA TYR A 4 -3.067 3.668 -4.964 1.00 1.00 C ATOM 64 C TYR A 4 -1.894 3.117 -4.156 1.00 1.00 C ATOM 65 O TYR A 4 -1.715 1.904 -4.045 1.00 1.00 O ATOM 66 CB TYR A 4 -4.204 4.071 -4.007 1.00 1.00 C ATOM 67 CG TYR A 4 -4.712 2.842 -3.256 1.00 1.00 C ATOM 68 CD1 TYR A 4 -4.040 2.403 -2.106 1.00 1.00 C ATOM 69 CD2 TYR A 4 -5.844 2.144 -3.709 1.00 1.00 C ATOM 70 CE1 TYR A 4 -4.499 1.278 -1.413 1.00 1.00 C ATOM 71 CE2 TYR A 4 -6.300 1.020 -3.015 1.00 1.00 C ATOM 72 CZ TYR A 4 -5.629 0.587 -1.865 1.00 1.00 C ATOM 73 OH TYR A 4 -6.079 -0.523 -1.182 1.00 1.00 O ATOM 0 HA TYR A 4 -2.738 4.545 -5.522 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.847 4.819 -3.299 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.019 4.527 -4.569 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -3.167 2.934 -1.755 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -6.363 2.477 -4.596 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.980 0.942 -0.527 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -7.170 0.485 -3.366 1.00 1.00 H new ATOM 0 HH TYR A 4 -6.874 -0.882 -1.629 1.00 1.00 H new ATOM 83 N THR A 5 -1.115 4.032 -3.580 1.00 1.00 N ATOM 84 CA THR A 5 0.046 3.692 -2.740 1.00 1.00 C ATOM 85 C THR A 5 -0.055 4.457 -1.427 1.00 1.00 C ATOM 86 O THR A 5 0.728 4.265 -0.497 1.00 1.00 O ATOM 87 CB THR A 5 1.327 4.079 -3.479 1.00 1.00 C ATOM 88 OG1 THR A 5 1.309 5.473 -3.755 1.00 1.00 O ATOM 89 CG2 THR A 5 1.419 3.292 -4.791 1.00 1.00 C ATOM 0 H THR A 5 -1.267 5.036 -3.680 1.00 1.00 H new ATOM 0 HA THR A 5 0.064 2.622 -2.532 1.00 1.00 H new ATOM 0 HB THR A 5 2.192 3.845 -2.859 1.00 1.00 H new ATOM 0 HG1 THR A 5 2.130 5.724 -4.227 1.00 1.00 H new ATOM 0 HG21 THR A 5 2.332 3.568 -5.318 1.00 1.00 H new ATOM 0 HG22 THR A 5 1.434 2.224 -4.574 1.00 1.00 H new ATOM 0 HG23 THR A 5 0.556 3.523 -5.415 1.00 1.00 H new ATOM 97 N ILE A 6 -1.052 5.320 -1.392 1.00 1.00 N ATOM 98 CA ILE A 6 -1.359 6.162 -0.251 1.00 1.00 C ATOM 99 C ILE A 6 -2.053 5.312 0.818 1.00 1.00 C ATOM 100 O ILE A 6 -2.804 4.392 0.497 1.00 1.00 O ATOM 101 CB ILE A 6 -2.296 7.289 -0.754 1.00 1.00 C ATOM 102 CG1 ILE A 6 -1.631 8.098 -1.946 1.00 1.00 C ATOM 103 CG2 ILE A 6 -2.671 8.252 0.398 1.00 1.00 C ATOM 104 CD1 ILE A 6 -2.673 8.376 -3.046 1.00 1.00 C ATOM 0 H ILE A 6 -1.688 5.459 -2.177 1.00 1.00 H new ATOM 0 HA ILE A 6 -0.460 6.595 0.188 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.206 6.817 -1.124 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -1.224 9.038 -1.574 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -0.797 7.531 -2.360 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -3.329 9.034 0.019 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -3.182 7.697 1.184 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.766 8.704 0.803 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -2.205 8.932 -3.859 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.060 7.431 -3.428 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -3.493 8.962 -2.631 1.00 1.00 H new ATOM 116 N LYS A 7 -1.798 5.623 2.082 1.00 1.00 N ATOM 117 CA LYS A 7 -2.407 4.893 3.200 1.00 1.00 C ATOM 118 C LYS A 7 -3.849 5.367 3.407 1.00 1.00 C ATOM 119 O LYS A 7 -4.395 5.266 4.506 1.00 1.00 O ATOM 120 CB LYS A 7 -1.588 5.173 4.466 1.00 1.00 C ATOM 121 CG LYS A 7 -0.164 4.622 4.294 1.00 1.00 C ATOM 122 CD LYS A 7 0.672 4.949 5.538 1.00 1.00 C ATOM 123 CE LYS A 7 2.082 4.369 5.385 1.00 1.00 C ATOM 124 NZ LYS A 7 2.733 4.962 4.182 1.00 1.00 N ATOM 0 H LYS A 7 -1.172 6.377 2.365 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.415 3.824 2.985 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -1.553 6.245 4.658 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.066 4.710 5.330 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.197 3.543 4.140 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.300 5.056 3.408 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.726 6.029 5.677 1.00 1.00 H new ATOM 0 HD3 LYS A 7 0.194 4.537 6.427 1.00 1.00 H new ATOM 0 HE2 LYS A 7 2.674 4.583 6.275 1.00 1.00 H new ATOM 0 HE3 LYS A 7 2.033 3.284 5.288 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 3.763 4.835 4.247 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 2.379 4.488 3.327 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 2.512 5.977 4.132 1.00 1.00 H new ATOM 138 N LEU A 8 -4.447 5.911 2.346 1.00 1.00 N ATOM 139 CA LEU A 8 -5.793 6.435 2.386 1.00 1.00 C ATOM 140 C LEU A 8 -6.805 5.381 2.891 1.00 1.00 C ATOM 141 O LEU A 8 -6.457 4.208 3.011 1.00 1.00 O ATOM 142 CB LEU A 8 -6.151 6.952 0.964 1.00 1.00 C ATOM 143 CG LEU A 8 -5.876 5.890 -0.151 1.00 1.00 C ATOM 144 CD1 LEU A 8 -6.815 4.656 -0.035 1.00 1.00 C ATOM 145 CD2 LEU A 8 -6.071 6.551 -1.538 1.00 1.00 C ATOM 0 H LEU A 8 -3.999 5.996 1.434 1.00 1.00 H new ATOM 0 HA LEU A 8 -5.847 7.258 3.098 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.203 7.235 0.939 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -5.574 7.852 0.753 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.852 5.537 -0.029 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.585 3.948 -0.831 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.667 4.176 0.932 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.852 4.978 -0.125 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -5.881 5.817 -2.321 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -7.093 6.918 -1.625 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.376 7.384 -1.645 1.00 1.00 H new ATOM 157 N PRO A 9 -8.048 5.758 3.197 1.00 1.00 N ATOM 158 CA PRO A 9 -9.097 4.820 3.679 1.00 1.00 C ATOM 159 C PRO A 9 -10.128 4.555 2.573 1.00 1.00 C ATOM 160 O PRO A 9 -11.287 4.953 2.690 1.00 1.00 O ATOM 161 CB PRO A 9 -9.696 5.647 4.826 1.00 1.00 C ATOM 162 CG PRO A 9 -9.713 7.071 4.277 1.00 1.00 C ATOM 163 CD PRO A 9 -8.634 7.116 3.148 1.00 1.00 C ATOM 0 HA PRO A 9 -8.744 3.832 3.974 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -10.698 5.306 5.084 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -9.092 5.574 5.730 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -10.698 7.325 3.885 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -9.486 7.793 5.061 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.076 7.330 2.175 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -7.886 7.886 3.335 1.00 1.00 H new ATOM 171 N LYS A 10 -9.683 3.916 1.490 1.00 1.00 N ATOM 172 CA LYS A 10 -10.551 3.631 0.343 1.00 1.00 C ATOM 173 C LYS A 10 -11.196 4.926 -0.178 1.00 1.00 C ATOM 174 O LYS A 10 -12.418 5.018 -0.304 1.00 1.00 O ATOM 175 CB LYS A 10 -11.641 2.609 0.732 1.00 1.00 C ATOM 176 CG LYS A 10 -10.999 1.256 1.078 1.00 1.00 C ATOM 177 CD LYS A 10 -12.092 0.241 1.445 1.00 1.00 C ATOM 178 CE LYS A 10 -11.452 -1.115 1.767 1.00 1.00 C ATOM 179 NZ LYS A 10 -12.517 -2.106 2.092 1.00 1.00 N ATOM 0 H LYS A 10 -8.724 3.585 1.382 1.00 1.00 H new ATOM 0 HA LYS A 10 -9.941 3.203 -0.452 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -12.209 2.979 1.585 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -12.345 2.486 -0.091 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -10.420 0.890 0.230 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -10.305 1.374 1.910 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -12.660 0.599 2.304 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -12.795 0.135 0.619 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -10.865 -1.463 0.917 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -10.766 -1.014 2.608 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -12.081 -3.025 2.310 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -13.059 -1.776 2.916 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -13.155 -2.210 1.277 1.00 1.00 H new ATOM 193 N PHE A 11 -10.360 5.924 -0.481 1.00 1.00 N ATOM 194 CA PHE A 11 -10.851 7.212 -0.987 1.00 1.00 C ATOM 195 C PHE A 11 -11.702 7.002 -2.243 1.00 1.00 C ATOM 196 O PHE A 11 -12.932 7.051 -2.197 1.00 1.00 O ATOM 197 CB PHE A 11 -9.640 8.131 -1.298 1.00 1.00 C ATOM 198 CG PHE A 11 -10.071 9.590 -1.456 1.00 1.00 C ATOM 199 CD1 PHE A 11 -10.751 9.999 -2.621 1.00 1.00 C ATOM 200 CD2 PHE A 11 -9.794 10.534 -0.445 1.00 1.00 C ATOM 201 CE1 PHE A 11 -11.153 11.334 -2.762 1.00 1.00 C ATOM 202 CE2 PHE A 11 -10.196 11.865 -0.598 1.00 1.00 C ATOM 203 CZ PHE A 11 -10.876 12.265 -1.753 1.00 1.00 C ATOM 0 H PHE A 11 -9.346 5.867 -0.386 1.00 1.00 H new ATOM 0 HA PHE A 11 -11.477 7.685 -0.230 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -8.906 8.052 -0.496 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -9.151 7.794 -2.212 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -10.962 9.285 -3.403 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -9.271 10.228 0.449 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -11.679 11.646 -3.652 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -9.981 12.585 0.177 1.00 1.00 H new ATOM 0 HZ PHE A 11 -11.188 13.293 -1.867 1.00 1.00 H new ATOM 213 N LEU A 12 -11.020 6.753 -3.357 1.00 1.00 N ATOM 214 CA LEU A 12 -11.670 6.513 -4.628 1.00 1.00 C ATOM 215 C LEU A 12 -12.441 5.203 -4.549 1.00 1.00 C ATOM 216 O LEU A 12 -13.513 5.074 -5.095 1.00 1.00 O ATOM 217 CB LEU A 12 -10.600 6.432 -5.744 1.00 1.00 C ATOM 218 CG LEU A 12 -9.924 7.813 -5.990 1.00 1.00 C ATOM 219 CD1 LEU A 12 -8.740 7.625 -6.962 1.00 1.00 C ATOM 220 CD2 LEU A 12 -10.932 8.847 -6.588 1.00 1.00 C ATOM 0 H LEU A 12 -10.002 6.713 -3.397 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.359 7.326 -4.855 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.842 5.699 -5.470 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.062 6.083 -6.667 1.00 1.00 H new ATOM 0 HG LEU A 12 -9.575 8.202 -5.033 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.260 8.587 -7.141 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.018 6.934 -6.527 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.105 7.221 -7.906 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -10.425 9.799 -6.747 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -11.313 8.476 -7.539 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -11.762 8.988 -5.896 1.00 1.00 H new ATOM 232 N GLY A 13 -11.875 4.231 -3.859 1.00 1.00 N ATOM 233 CA GLY A 13 -12.507 2.914 -3.737 1.00 1.00 C ATOM 234 C GLY A 13 -13.970 3.000 -3.299 1.00 1.00 C ATOM 235 O GLY A 13 -14.830 2.320 -3.859 1.00 1.00 O ATOM 0 H GLY A 13 -10.982 4.319 -3.373 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -12.449 2.397 -4.695 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -11.951 2.314 -3.017 1.00 1.00 H new ATOM 239 N GLY A 14 -14.254 3.837 -2.305 1.00 1.00 N ATOM 240 CA GLY A 14 -15.629 4.002 -1.813 1.00 1.00 C ATOM 241 C GLY A 14 -16.422 4.981 -2.681 1.00 1.00 C ATOM 242 O GLY A 14 -17.594 4.758 -2.983 1.00 1.00 O ATOM 0 H GLY A 14 -13.560 4.410 -1.824 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.131 3.035 -1.802 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -15.608 4.361 -0.784 1.00 1.00 H new ATOM 246 N ILE A 15 -15.771 6.085 -3.044 1.00 1.00 N ATOM 247 CA ILE A 15 -16.393 7.151 -3.843 1.00 1.00 C ATOM 248 C ILE A 15 -16.564 6.754 -5.300 1.00 1.00 C ATOM 249 O ILE A 15 -17.648 6.877 -5.856 1.00 1.00 O ATOM 250 CB ILE A 15 -15.501 8.417 -3.733 1.00 1.00 C ATOM 251 CG1 ILE A 15 -15.480 8.904 -2.253 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.019 9.555 -4.664 1.00 1.00 C ATOM 253 CD1 ILE A 15 -14.388 9.965 -2.060 1.00 1.00 C ATOM 0 H ILE A 15 -14.799 6.270 -2.795 1.00 1.00 H new ATOM 0 HA ILE A 15 -17.393 7.344 -3.454 1.00 1.00 H new ATOM 0 HB ILE A 15 -14.491 8.160 -4.052 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -16.452 9.319 -1.985 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -15.299 8.060 -1.587 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -15.374 10.428 -4.565 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.009 9.212 -5.699 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.037 9.822 -4.380 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -14.383 10.298 -1.022 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -13.417 9.537 -2.308 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -14.587 10.815 -2.712 1.00 1.00 H new ATOM 265 N VAL A 16 -15.483 6.327 -5.935 1.00 1.00 N ATOM 266 CA VAL A 16 -15.537 5.977 -7.354 1.00 1.00 C ATOM 267 C VAL A 16 -16.583 4.879 -7.582 1.00 1.00 C ATOM 268 O VAL A 16 -17.227 4.836 -8.613 1.00 1.00 O ATOM 269 CB VAL A 16 -14.107 5.566 -7.856 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.844 4.032 -7.704 1.00 1.00 C ATOM 271 CG2 VAL A 16 -13.904 5.986 -9.332 1.00 1.00 C ATOM 0 H VAL A 16 -14.567 6.214 -5.501 1.00 1.00 H new ATOM 0 HA VAL A 16 -15.848 6.841 -7.941 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.389 6.092 -7.226 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.843 3.797 -8.064 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -13.927 3.751 -6.654 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -14.579 3.477 -8.287 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -12.907 5.692 -9.660 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -14.651 5.495 -9.956 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -14.011 7.067 -9.421 1.00 1.00 H new ATOM 281 N ARG A 17 -16.786 4.021 -6.583 1.00 1.00 N ATOM 282 CA ARG A 17 -17.788 2.971 -6.677 1.00 1.00 C ATOM 283 C ARG A 17 -19.154 3.617 -6.821 1.00 1.00 C ATOM 284 O ARG A 17 -20.000 3.154 -7.587 1.00 1.00 O ATOM 285 CB ARG A 17 -17.711 2.103 -5.416 1.00 1.00 C ATOM 286 CG ARG A 17 -18.771 0.981 -5.407 1.00 1.00 C ATOM 287 CD ARG A 17 -18.603 0.010 -6.597 1.00 1.00 C ATOM 288 NE ARG A 17 -19.358 -1.219 -6.338 1.00 1.00 N ATOM 289 CZ ARG A 17 -19.464 -2.190 -7.250 1.00 1.00 C ATOM 290 NH1 ARG A 17 -18.876 -2.075 -8.412 1.00 1.00 N ATOM 291 NH2 ARG A 17 -20.163 -3.258 -6.979 1.00 1.00 N ATOM 0 H ARG A 17 -16.269 4.036 -5.704 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.612 2.335 -7.544 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -16.717 1.661 -5.343 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -17.845 2.733 -4.536 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -18.700 0.424 -4.473 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -19.767 1.424 -5.439 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -18.956 0.479 -7.515 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -17.548 -0.223 -6.743 1.00 1.00 H new ATOM 0 HE ARG A 17 -19.816 -1.337 -5.434 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -18.332 -1.240 -8.628 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -18.962 -2.820 -9.103 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -20.625 -3.349 -6.074 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -20.247 -4.002 -7.672 1.00 1.00 H new ATOM 305 N ALA A 18 -19.352 4.708 -6.084 1.00 1.00 N ATOM 306 CA ALA A 18 -20.615 5.440 -6.142 1.00 1.00 C ATOM 307 C ALA A 18 -20.830 5.973 -7.562 1.00 1.00 C ATOM 308 O ALA A 18 -21.943 5.949 -8.091 1.00 1.00 O ATOM 309 CB ALA A 18 -20.606 6.612 -5.137 1.00 1.00 C ATOM 0 H ALA A 18 -18.661 5.102 -5.445 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.429 4.764 -5.879 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.554 7.147 -5.193 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.467 6.225 -4.128 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -19.790 7.293 -5.380 1.00 1.00 H new ATOM 315 N MET A 19 -19.743 6.450 -8.167 1.00 1.00 N ATOM 316 CA MET A 19 -19.800 6.989 -9.531 1.00 1.00 C ATOM 317 C MET A 19 -20.244 5.904 -10.514 1.00 1.00 C ATOM 318 O MET A 19 -21.062 6.141 -11.402 1.00 1.00 O ATOM 319 CB MET A 19 -18.406 7.492 -9.966 1.00 1.00 C ATOM 320 CG MET A 19 -17.851 8.517 -8.963 1.00 1.00 C ATOM 321 SD MET A 19 -18.784 10.057 -9.044 1.00 1.00 S ATOM 322 CE MET A 19 -17.770 10.930 -7.828 1.00 1.00 C ATOM 0 H MET A 19 -18.817 6.476 -7.740 1.00 1.00 H new ATOM 0 HA MET A 19 -20.514 7.812 -9.537 1.00 1.00 H new ATOM 0 HB2 MET A 19 -17.720 6.649 -10.046 1.00 1.00 H new ATOM 0 HB3 MET A 19 -18.471 7.945 -10.955 1.00 1.00 H new ATOM 0 HG2 MET A 19 -17.900 8.109 -7.954 1.00 1.00 H new ATOM 0 HG3 MET A 19 -16.800 8.711 -9.178 1.00 1.00 H new ATOM 0 HE1 MET A 19 -18.153 11.941 -7.694 1.00 1.00 H new ATOM 0 HE2 MET A 19 -17.805 10.399 -6.877 1.00 1.00 H new ATOM 0 HE3 MET A 19 -16.739 10.976 -8.180 1.00 1.00 H new ATOM 332 N LEU A 20 -19.669 4.716 -10.351 1.00 1.00 N ATOM 333 CA LEU A 20 -19.973 3.585 -11.225 1.00 1.00 C ATOM 334 C LEU A 20 -21.423 3.143 -11.069 1.00 1.00 C ATOM 335 O LEU A 20 -22.100 2.863 -12.059 1.00 1.00 O ATOM 336 CB LEU A 20 -19.024 2.418 -10.891 1.00 1.00 C ATOM 337 CG LEU A 20 -17.546 2.775 -11.216 1.00 1.00 C ATOM 338 CD1 LEU A 20 -16.643 1.600 -10.794 1.00 1.00 C ATOM 339 CD2 LEU A 20 -17.338 3.110 -12.725 1.00 1.00 C ATOM 0 H LEU A 20 -18.988 4.510 -9.620 1.00 1.00 H new ATOM 0 HA LEU A 20 -19.829 3.894 -12.260 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -19.114 2.165 -9.835 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -19.319 1.534 -11.457 1.00 1.00 H new ATOM 0 HG LEU A 20 -17.279 3.672 -10.657 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -15.604 1.841 -11.018 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -16.752 1.423 -9.724 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -16.934 0.703 -11.341 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -16.290 3.353 -12.903 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -17.619 2.249 -13.331 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -17.959 3.963 -12.997 1.00 1.00 H new ATOM 351 N GLY A 21 -21.900 3.084 -9.832 1.00 1.00 N ATOM 352 CA GLY A 21 -23.282 2.678 -9.580 1.00 1.00 C ATOM 353 C GLY A 21 -24.243 3.650 -10.246 1.00 1.00 C ATOM 354 O GLY A 21 -25.339 3.275 -10.661 1.00 1.00 O ATOM 0 H GLY A 21 -21.361 3.308 -8.996 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -23.449 1.671 -9.962 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -23.470 2.647 -8.507 1.00 1.00 H new ATOM 358 N SER A 22 -23.805 4.905 -10.362 1.00 1.00 N ATOM 359 CA SER A 22 -24.613 5.945 -11.007 1.00 1.00 C ATOM 360 C SER A 22 -24.526 5.788 -12.519 1.00 1.00 C ATOM 361 O SER A 22 -25.533 5.794 -13.225 1.00 1.00 O ATOM 362 CB SER A 22 -24.095 7.336 -10.612 1.00 1.00 C ATOM 363 OG SER A 22 -24.139 7.465 -9.197 1.00 1.00 O ATOM 0 H SER A 22 -22.899 5.226 -10.020 1.00 1.00 H new ATOM 0 HA SER A 22 -25.649 5.843 -10.683 1.00 1.00 H new ATOM 0 HB2 SER A 22 -23.075 7.473 -10.970 1.00 1.00 H new ATOM 0 HB3 SER A 22 -24.704 8.110 -11.079 1.00 1.00 H new ATOM 0 HG SER A 22 -23.402 6.956 -8.799 1.00 1.00 H new ATOM 369 N PHE A 23 -23.292 5.663 -12.998 1.00 1.00 N ATOM 370 CA PHE A 23 -23.023 5.520 -14.416 1.00 1.00 C ATOM 371 C PHE A 23 -23.617 4.213 -14.954 1.00 1.00 C ATOM 372 O PHE A 23 -24.620 4.238 -15.666 1.00 1.00 O ATOM 373 CB PHE A 23 -21.493 5.561 -14.618 1.00 1.00 C ATOM 374 CG PHE A 23 -21.162 5.794 -16.086 1.00 1.00 C ATOM 375 CD1 PHE A 23 -21.423 7.051 -16.644 1.00 1.00 C ATOM 376 CD2 PHE A 23 -20.604 4.778 -16.881 1.00 1.00 C ATOM 377 CE1 PHE A 23 -21.128 7.296 -17.992 1.00 1.00 C ATOM 378 CE2 PHE A 23 -20.311 5.023 -18.227 1.00 1.00 C ATOM 379 CZ PHE A 23 -20.573 6.282 -18.782 1.00 1.00 C ATOM 0 H PHE A 23 -22.457 5.659 -12.413 1.00 1.00 H new ATOM 0 HA PHE A 23 -23.491 6.333 -14.971 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -21.060 6.355 -14.010 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -21.049 4.624 -14.282 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -21.852 7.833 -16.035 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -20.401 3.808 -16.453 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -21.329 8.267 -18.421 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -19.883 4.242 -18.838 1.00 1.00 H new ATOM 0 HZ PHE A 23 -20.347 6.471 -19.821 1.00 1.00 H new ATOM 389 N ARG A 24 -22.980 3.077 -14.597 1.00 1.00 N ATOM 390 CA ARG A 24 -23.408 1.723 -15.023 1.00 1.00 C ATOM 391 C ARG A 24 -24.124 1.723 -16.387 1.00 1.00 C ATOM 392 O ARG A 24 -25.183 1.115 -16.547 1.00 1.00 O ATOM 393 CB ARG A 24 -24.299 1.069 -13.939 1.00 1.00 C ATOM 394 CG ARG A 24 -25.450 2.015 -13.550 1.00 1.00 C ATOM 395 CD ARG A 24 -26.397 1.314 -12.567 1.00 1.00 C ATOM 396 NE ARG A 24 -27.471 2.228 -12.157 1.00 1.00 N ATOM 397 CZ ARG A 24 -28.518 2.495 -12.948 1.00 1.00 C ATOM 398 NH1 ARG A 24 -28.600 1.959 -14.137 1.00 1.00 N ATOM 399 NH2 ARG A 24 -29.456 3.302 -12.535 1.00 1.00 N ATOM 0 H ARG A 24 -22.151 3.071 -14.003 1.00 1.00 H new ATOM 0 HA ARG A 24 -22.501 1.131 -15.146 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -24.703 0.127 -14.311 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -23.700 0.834 -13.059 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -25.049 2.922 -13.097 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -25.998 2.319 -14.441 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -26.824 0.426 -13.033 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -25.841 0.979 -11.691 1.00 1.00 H new ATOM 0 HE ARG A 24 -27.418 2.673 -11.241 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -27.864 1.334 -14.466 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -29.400 2.166 -14.736 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -29.391 3.729 -11.611 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -30.254 3.506 -13.136 1.00 1.00 H new