USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 hydrogens (2 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0244 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -14.406 -10.260 -8.831 1.00 0.00 N ATOM 2 CA TRP A 1 -14.684 -9.861 -7.440 1.00 0.00 C ATOM 3 C TRP A 1 -13.396 -9.517 -6.704 1.00 0.00 C ATOM 4 O TRP A 1 -12.631 -10.410 -6.340 1.00 0.00 O ATOM 5 CB TRP A 1 -15.495 -10.937 -6.713 1.00 0.00 C ATOM 6 CG TRP A 1 -15.703 -10.716 -5.247 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.402 -9.690 -4.711 1.00 0.00 C ATOM 8 CD2 TRP A 1 -15.206 -11.494 -4.111 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.373 -9.776 -3.338 1.00 0.00 N ATOM 10 CE2 TRP A 1 -15.658 -10.875 -2.913 1.00 0.00 C ATOM 11 CE3 TRP A 1 -14.454 -12.675 -3.968 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -15.375 -11.387 -1.643 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -14.164 -13.201 -2.696 1.00 0.00 C ATOM 14 CH2 TRP A 1 -14.619 -12.559 -1.535 1.00 0.00 C ATOM 0 H1 TRP A 1 -15.299 -10.489 -9.311 1.00 0.00 H new ATOM 0 H2 TRP A 1 -13.936 -9.477 -9.329 1.00 0.00 H new ATOM 0 H3 TRP A 1 -13.786 -11.095 -8.835 1.00 0.00 H new ATOM 0 HA TRP A 1 -15.294 -8.958 -7.457 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.471 -11.015 -7.192 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -14.995 -11.896 -6.849 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -16.907 -8.920 -5.275 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -16.825 -9.109 -2.712 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.094 -13.186 -4.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -15.735 -10.884 -0.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -13.585 -14.109 -2.613 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -14.387 -12.967 -0.563 1.00 0.00 H new ATOM 27 N ASP A 2 -13.155 -8.220 -6.484 1.00 0.00 N ATOM 28 CA ASP A 2 -11.940 -7.741 -5.843 1.00 0.00 C ATOM 29 C ASP A 2 -12.140 -6.447 -5.038 1.00 0.00 C ATOM 30 O ASP A 2 -11.524 -5.421 -5.326 1.00 0.00 O ATOM 31 CB ASP A 2 -10.818 -7.649 -6.884 1.00 0.00 C ATOM 32 CG ASP A 2 -9.530 -7.007 -6.365 1.00 0.00 C ATOM 33 OD1 ASP A 2 -9.296 -7.045 -5.138 1.00 0.00 O ATOM 34 OD2 ASP A 2 -8.779 -6.477 -7.215 1.00 0.00 O1- ATOM 0 H ASP A 2 -13.802 -7.477 -6.748 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.644 -8.468 -5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.590 -8.652 -7.246 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.177 -7.076 -7.739 1.00 0.00 H new ATOM 39 N PRO A 3 -13.015 -6.471 -4.021 1.00 0.00 N ATOM 40 CA PRO A 3 -13.237 -5.336 -3.134 1.00 0.00 C ATOM 41 C PRO A 3 -12.039 -5.120 -2.207 1.00 0.00 C ATOM 42 O PRO A 3 -11.823 -4.012 -1.714 1.00 0.00 O ATOM 43 CB PRO A 3 -14.484 -5.717 -2.332 1.00 0.00 C ATOM 44 CG PRO A 3 -14.412 -7.242 -2.276 1.00 0.00 C ATOM 45 CD PRO A 3 -13.846 -7.599 -3.646 1.00 0.00 C ATOM 0 HA PRO A 3 -13.364 -4.403 -3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.471 -5.277 -1.335 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -15.397 -5.375 -2.820 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.767 -7.588 -1.468 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.393 -7.688 -2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.264 -8.520 -3.604 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.643 -7.759 -4.372 1.00 0.00 H new ATOM 53 N TYR A 4 -11.265 -6.182 -1.974 1.00 0.00 N ATOM 54 CA TYR A 4 -10.041 -6.185 -1.184 1.00 0.00 C ATOM 55 C TYR A 4 -9.409 -7.525 -1.569 1.00 0.00 C ATOM 56 O TYR A 4 -9.907 -8.211 -2.460 1.00 0.00 O ATOM 57 CB TYR A 4 -10.405 -6.155 0.308 1.00 0.00 C ATOM 58 CG TYR A 4 -10.871 -7.464 0.912 1.00 0.00 C ATOM 59 CD1 TYR A 4 -12.215 -7.846 0.808 1.00 0.00 C ATOM 60 CD2 TYR A 4 -9.960 -8.298 1.581 1.00 0.00 C ATOM 61 CE1 TYR A 4 -12.646 -9.070 1.339 1.00 0.00 C ATOM 62 CE2 TYR A 4 -10.379 -9.526 2.118 1.00 0.00 C ATOM 63 CZ TYR A 4 -11.729 -9.920 1.991 1.00 0.00 C ATOM 64 OH TYR A 4 -12.143 -11.112 2.505 1.00 0.00 O ATOM 0 H TYR A 4 -11.488 -7.103 -2.350 1.00 0.00 H new ATOM 0 HA TYR A 4 -9.380 -5.336 -1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.534 -5.812 0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.190 -5.412 0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.922 -7.195 0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.929 -7.992 1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -13.682 -9.362 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.672 -10.166 2.626 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.383 -11.572 2.919 1.00 0.00 H new ATOM 74 N PHE A 5 -8.315 -7.908 -0.907 1.00 0.00 N ATOM 75 CA PHE A 5 -7.625 -9.163 -1.195 1.00 0.00 C ATOM 76 C PHE A 5 -8.475 -10.398 -1.478 1.00 0.00 C ATOM 77 O PHE A 5 -8.057 -11.238 -2.264 1.00 0.00 O ATOM 78 CB PHE A 5 -6.581 -9.481 -0.128 1.00 0.00 C ATOM 79 CG PHE A 5 -5.262 -8.755 -0.263 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.448 -8.980 -1.384 1.00 0.00 C ATOM 81 CD2 PHE A 5 -4.841 -7.874 0.746 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.199 -8.356 -1.483 1.00 0.00 C ATOM 83 CE2 PHE A 5 -3.588 -7.250 0.648 1.00 0.00 C ATOM 84 CZ PHE A 5 -2.765 -7.504 -0.457 1.00 0.00 C ATOM 0 H PHE A 5 -7.886 -7.360 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.158 -8.948 -2.156 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.004 -9.248 0.849 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.387 -10.554 -0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.786 -9.636 -2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.479 -7.677 1.595 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.572 -8.530 -2.345 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.258 -6.575 1.424 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.791 -7.041 -0.519 1.00 0.00 H new ATOM 94 N ALA A 6 -9.650 -10.520 -0.851 1.00 0.00 N ATOM 95 CA ALA A 6 -10.517 -11.676 -1.032 1.00 0.00 C ATOM 96 C ALA A 6 -9.791 -13.002 -0.801 1.00 0.00 C ATOM 97 O ALA A 6 -10.267 -14.047 -1.243 1.00 0.00 O ATOM 98 CB ALA A 6 -11.168 -11.627 -2.411 1.00 0.00 C ATOM 0 H ALA A 6 -10.020 -9.820 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.296 -11.626 -0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.815 -12.495 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.760 -10.716 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.395 -11.635 -3.179 1.00 0.00 H new ATOM 104 N GLY A 7 -8.643 -12.980 -0.115 1.00 0.00 N ATOM 105 CA GLY A 7 -7.881 -14.186 0.159 1.00 0.00 C ATOM 106 C GLY A 7 -6.669 -14.376 -0.758 1.00 0.00 C ATOM 107 O GLY A 7 -5.895 -15.305 -0.551 1.00 0.00 O ATOM 0 H GLY A 7 -8.225 -12.128 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.541 -14.162 1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.538 -15.050 0.060 1.00 0.00 H new ATOM 111 N VAL A 8 -6.490 -13.515 -1.766 1.00 0.00 N ATOM 112 CA VAL A 8 -5.404 -13.633 -2.738 1.00 0.00 C ATOM 113 C VAL A 8 -4.028 -13.396 -2.105 1.00 0.00 C ATOM 114 O VAL A 8 -3.026 -13.860 -2.647 1.00 0.00 O ATOM 115 CB VAL A 8 -5.647 -12.632 -3.875 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.513 -12.652 -4.904 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.949 -12.962 -4.600 1.00 0.00 C ATOM 0 H VAL A 8 -7.099 -12.713 -1.929 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.400 -14.652 -3.124 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.698 -11.643 -3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.724 -11.929 -5.692 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.574 -12.392 -4.415 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.433 -13.649 -5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.110 -12.244 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.888 -13.967 -5.017 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.780 -12.911 -3.897 1.00 0.00 H new ATOM 127 N LYS A 9 -3.949 -12.691 -0.972 1.00 0.00 N ATOM 128 CA LYS A 9 -2.655 -12.390 -0.361 1.00 0.00 C ATOM 129 C LYS A 9 -1.926 -13.646 0.113 1.00 0.00 C ATOM 130 O LYS A 9 -0.767 -13.551 0.512 1.00 0.00 O ATOM 131 CB LYS A 9 -2.803 -11.365 0.770 1.00 0.00 C ATOM 132 CG LYS A 9 -3.826 -11.800 1.819 1.00 0.00 C ATOM 133 CD LYS A 9 -3.859 -10.824 3.001 1.00 0.00 C ATOM 134 CE LYS A 9 -2.517 -10.809 3.738 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.567 -9.917 4.913 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.755 -12.323 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.033 -11.946 -1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.836 -11.215 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.103 -10.405 0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.815 -11.858 1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.581 -12.800 2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.092 -9.821 2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.653 -11.109 3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.261 -11.820 4.055 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.730 -10.479 3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.645 -9.925 5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.788 -8.949 4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.303 -10.248 5.569 1.00 0.00 H new ATOM 149 N LYS A 10 -2.576 -14.815 0.082 1.00 0.00 N ATOM 150 CA LYS A 10 -1.912 -16.071 0.425 1.00 0.00 C ATOM 151 C LYS A 10 -0.881 -16.428 -0.645 1.00 0.00 C ATOM 152 O LYS A 10 0.045 -17.185 -0.374 1.00 0.00 O ATOM 153 CB LYS A 10 -2.952 -17.182 0.567 1.00 0.00 C ATOM 154 CG LYS A 10 -3.597 -17.548 -0.768 1.00 0.00 C ATOM 155 CD LYS A 10 -4.740 -18.528 -0.505 1.00 0.00 C ATOM 156 CE LYS A 10 -5.613 -18.579 -1.749 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.732 -19.526 -1.579 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.558 -14.914 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.392 -15.957 1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.479 -18.066 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.725 -16.865 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.973 -16.653 -1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.860 -17.997 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.347 -19.518 -0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.325 -18.208 0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.004 -17.584 -1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.010 -18.875 -2.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.310 -19.539 -2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.356 -20.479 -1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.320 -19.228 -0.774 1.00 0.00 H new ATOM 171 N LEU A 11 -1.043 -15.883 -1.860 1.00 0.00 N ATOM 172 CA LEU A 11 -0.077 -16.050 -2.933 1.00 0.00 C ATOM 173 C LEU A 11 0.932 -14.910 -2.895 1.00 0.00 C ATOM 174 O LEU A 11 2.124 -15.128 -3.099 1.00 0.00 O ATOM 175 CB LEU A 11 -0.823 -16.081 -4.275 1.00 0.00 C ATOM 176 CG LEU A 11 0.129 -16.137 -5.474 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.959 -17.421 -5.456 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.686 -16.092 -6.763 1.00 0.00 C ATOM 0 H LEU A 11 -1.851 -15.316 -2.117 1.00 0.00 H new ATOM 0 HA LEU A 11 0.465 -16.987 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.484 -16.947 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.454 -15.196 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 11 0.805 -15.284 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.626 -17.435 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.549 -17.460 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.295 -18.284 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.014 -16.132 -7.620 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.365 -16.944 -6.794 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.263 -15.168 -6.797 1.00 0.00 H new ATOM 190 N THR A 12 0.464 -13.686 -2.631 1.00 0.00 N ATOM 191 CA THR A 12 1.345 -12.527 -2.597 1.00 0.00 C ATOM 192 C THR A 12 2.374 -12.551 -1.473 1.00 0.00 C ATOM 193 O THR A 12 3.487 -12.056 -1.658 1.00 0.00 O ATOM 194 CB THR A 12 0.575 -11.204 -2.673 1.00 0.00 C ATOM 195 OG1 THR A 12 0.201 -10.802 -1.373 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.674 -11.301 -3.554 1.00 0.00 C ATOM 0 H THR A 12 -0.516 -13.478 -2.439 1.00 0.00 H new ATOM 0 HA THR A 12 1.938 -12.598 -3.509 1.00 0.00 H new ATOM 0 HB THR A 12 1.238 -10.468 -3.127 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.290 -9.955 -1.421 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.182 -10.337 -3.573 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.384 -11.578 -4.567 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.347 -12.057 -3.149 1.00 0.00 H new ATOM 204 N LYS A 13 2.031 -13.119 -0.312 1.00 0.00 N ATOM 205 CA LYS A 13 2.978 -13.206 0.792 1.00 0.00 C ATOM 206 C LYS A 13 4.138 -14.132 0.436 1.00 0.00 C ATOM 207 O LYS A 13 5.191 -14.072 1.069 1.00 0.00 O ATOM 208 CB LYS A 13 2.245 -13.641 2.070 1.00 0.00 C ATOM 209 CG LYS A 13 1.606 -15.035 1.988 1.00 0.00 C ATOM 210 CD LYS A 13 2.558 -16.175 2.365 1.00 0.00 C ATOM 211 CE LYS A 13 3.037 -16.036 3.815 1.00 0.00 C ATOM 212 NZ LYS A 13 3.896 -17.171 4.202 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.113 -13.520 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 13 3.412 -12.224 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.949 -13.625 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.468 -12.911 2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.738 -15.066 2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.242 -15.199 0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.053 -17.132 2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.416 -16.174 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.588 -15.103 3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.177 -15.983 4.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.206 -17.052 5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.360 -18.058 4.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.728 -17.205 3.579 1.00 0.00 H new ATOM 226 N ALA A 14 3.953 -14.992 -0.571 1.00 0.00 N ATOM 227 CA ALA A 14 5.019 -15.844 -1.073 1.00 0.00 C ATOM 228 C ALA A 14 5.737 -15.173 -2.242 1.00 0.00 C ATOM 229 O ALA A 14 6.892 -15.485 -2.511 1.00 0.00 O ATOM 230 CB ALA A 14 4.427 -17.191 -1.489 1.00 0.00 C ATOM 0 H ALA A 14 3.063 -15.112 -1.054 1.00 0.00 H new ATOM 0 HA ALA A 14 5.757 -16.008 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.220 -17.836 -1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.955 -17.663 -0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.683 -17.036 -2.270 1.00 0.00 H new ATOM 236 N ILE A 15 5.067 -14.252 -2.944 1.00 0.00 N ATOM 237 CA ILE A 15 5.693 -13.539 -4.047 1.00 0.00 C ATOM 238 C ILE A 15 6.689 -12.512 -3.527 1.00 0.00 C ATOM 239 O ILE A 15 7.723 -12.305 -4.151 1.00 0.00 O ATOM 240 CB ILE A 15 4.618 -12.889 -4.928 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.934 -13.995 -5.745 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.227 -11.831 -5.860 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.684 -13.491 -6.459 1.00 0.00 C ATOM 0 H ILE A 15 4.098 -13.989 -2.764 1.00 0.00 H new ATOM 0 HA ILE A 15 6.249 -14.248 -4.660 1.00 0.00 H new ATOM 0 HB ILE A 15 3.889 -12.380 -4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.636 -14.390 -6.479 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.666 -14.820 -5.085 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.440 -11.389 -6.471 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.705 -11.053 -5.264 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.969 -12.300 -6.507 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.234 -14.307 -7.024 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.969 -13.121 -5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.954 -12.684 -7.140 1.00 0.00 H new ATOM 255 N LEU A 16 6.400 -11.868 -2.392 1.00 0.00 N ATOM 256 CA LEU A 16 7.317 -10.897 -1.811 1.00 0.00 C ATOM 257 C LEU A 16 8.611 -11.584 -1.371 1.00 0.00 C ATOM 258 O LEU A 16 9.620 -10.913 -1.173 1.00 0.00 O ATOM 259 CB LEU A 16 6.653 -10.214 -0.612 1.00 0.00 C ATOM 260 CG LEU A 16 5.931 -8.903 -0.959 1.00 0.00 C ATOM 261 CD1 LEU A 16 6.920 -7.849 -1.456 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.841 -9.098 -2.010 1.00 0.00 C ATOM 0 H LEU A 16 5.539 -12.005 -1.862 1.00 0.00 H new ATOM 0 HA LEU A 16 7.560 -10.147 -2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.937 -10.904 -0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.412 -10.010 0.143 1.00 0.00 H new ATOM 0 HG LEU A 16 5.459 -8.562 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.384 -6.931 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.657 -7.647 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.425 -8.217 -2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.362 -8.142 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.284 -9.490 -2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.097 -9.802 -1.637 1.00 0.00 H new ATOM 274 N ALA A 17 8.586 -12.914 -1.221 1.00 0.00 N ATOM 275 CA ALA A 17 9.766 -13.680 -0.860 1.00 0.00 C ATOM 276 C ALA A 17 10.534 -14.159 -2.093 1.00 0.00 C ATOM 277 O ALA A 17 11.655 -14.647 -1.959 1.00 0.00 O ATOM 278 CB ALA A 17 9.333 -14.888 -0.029 1.00 0.00 C ATOM 0 H ALA A 17 7.747 -13.480 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 17 10.431 -13.034 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.210 -15.472 0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.824 -14.546 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.655 -15.508 -0.615 1.00 0.00 H new ATOM 284 N VAL A 18 9.948 -14.027 -3.288 1.00 0.00 N ATOM 285 CA VAL A 18 10.555 -14.552 -4.506 1.00 0.00 C ATOM 286 C VAL A 18 10.802 -13.458 -5.543 1.00 0.00 C ATOM 287 O VAL A 18 11.941 -13.261 -5.969 1.00 0.00 O ATOM 288 CB VAL A 18 9.672 -15.672 -5.072 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.266 -16.232 -6.365 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.548 -16.816 -4.066 1.00 0.00 C ATOM 0 H VAL A 18 9.053 -13.560 -3.433 1.00 0.00 H new ATOM 0 HA VAL A 18 11.534 -14.960 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 18 8.690 -15.244 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.623 -17.025 -6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.341 -15.436 -7.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.259 -16.635 -6.165 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.918 -17.601 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.537 -17.220 -3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.100 -16.444 -3.145 1.00 0.00 H new ATOM 300 N ARG A 19 9.745 -12.744 -5.956 1.00 0.00 N ATOM 301 CA ARG A 19 9.798 -11.674 -6.952 1.00 0.00 C ATOM 302 C ARG A 19 10.580 -12.037 -8.214 1.00 0.00 C ATOM 303 O ARG A 19 11.178 -11.165 -8.841 1.00 0.00 O ATOM 304 CB ARG A 19 10.287 -10.363 -6.324 1.00 0.00 C ATOM 305 CG ARG A 19 9.316 -9.914 -5.233 1.00 0.00 C ATOM 306 CD ARG A 19 9.635 -8.506 -4.729 1.00 0.00 C ATOM 307 NE ARG A 19 9.513 -7.505 -5.795 1.00 0.00 N ATOM 308 CZ ARG A 19 10.491 -6.682 -6.192 1.00 0.00 C ATOM 309 NH1 ARG A 19 11.694 -6.721 -5.630 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 10.266 -5.806 -7.163 1.00 0.00 N ATOM 0 H ARG A 19 8.805 -12.903 -5.594 1.00 0.00 H new ATOM 0 HA ARG A 19 8.773 -11.527 -7.293 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.283 -10.501 -5.902 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.369 -9.592 -7.090 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.298 -9.939 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.357 -10.616 -4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.960 -8.251 -3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.647 -8.485 -4.325 1.00 0.00 H new ATOM 0 HE ARG A 19 8.613 -7.431 -6.270 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.886 -7.387 -4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.426 -6.085 -5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.348 -5.760 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.011 -5.178 -7.466 1.00 0.00 H new ATOM 324 N ALA A 20 10.579 -13.321 -8.587 1.00 0.00 N ATOM 325 CA ALA A 20 11.282 -13.843 -9.755 1.00 0.00 C ATOM 326 C ALA A 20 12.770 -13.479 -9.766 1.00 0.00 C ATOM 327 O ALA A 20 13.404 -13.474 -10.820 1.00 0.00 O ATOM 328 CB ALA A 20 10.560 -13.403 -11.032 1.00 0.00 C ATOM 0 H ALA A 20 10.075 -14.041 -8.069 1.00 0.00 H new ATOM 0 HA ALA A 20 11.259 -14.932 -9.705 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.088 -13.795 -11.902 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.540 -13.786 -11.024 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.538 -12.314 -11.081 1.00 0.00 H new HETATM 334 N NH2 A 21 13.343 -13.175 -8.601 1.00 0.00 N TER 337 NH2 A 21