USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 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+ 172:sc= 0 (180deg=-0.109) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -38:sc= 0.0545 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -16.393 -13.958 -5.769 1.00 0.00 N ATOM 2 CA TRP A 1 -16.303 -13.091 -4.586 1.00 0.00 C ATOM 3 C TRP A 1 -15.426 -11.875 -4.893 1.00 0.00 C ATOM 4 O TRP A 1 -15.907 -10.926 -5.505 1.00 0.00 O ATOM 5 CB TRP A 1 -15.842 -13.895 -3.365 1.00 0.00 C ATOM 6 CG TRP A 1 -15.702 -13.148 -2.077 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.503 -12.146 -1.649 1.00 0.00 C ATOM 8 CD2 TRP A 1 -14.719 -13.349 -1.015 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.069 -11.702 -0.417 1.00 0.00 N ATOM 10 CE2 TRP A 1 -14.976 -12.415 0.027 1.00 0.00 C ATOM 11 CE3 TRP A 1 -13.642 -14.236 -0.819 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -14.206 -12.355 1.194 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -12.866 -14.185 0.352 1.00 0.00 C ATOM 14 CH2 TRP A 1 -13.144 -13.249 1.355 1.00 0.00 C ATOM 0 H1 TRP A 1 -16.990 -14.781 -5.552 1.00 0.00 H new ATOM 0 H2 TRP A 1 -16.811 -13.426 -6.559 1.00 0.00 H new ATOM 0 H3 TRP A 1 -15.441 -14.282 -6.035 1.00 0.00 H new ATOM 0 HA TRP A 1 -17.289 -12.703 -4.332 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.548 -14.710 -3.209 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -14.879 -14.348 -3.601 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -17.352 -11.754 -2.189 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -16.504 -10.939 0.102 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -13.409 -14.966 -1.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -14.430 -11.627 1.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -12.046 -14.876 0.479 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -12.540 -13.218 2.250 1.00 0.00 H new ATOM 27 N ASP A 2 -14.151 -11.898 -4.484 1.00 0.00 N ATOM 28 CA ASP A 2 -13.167 -10.880 -4.841 1.00 0.00 C ATOM 29 C ASP A 2 -13.629 -9.418 -4.782 1.00 0.00 C ATOM 30 O ASP A 2 -13.543 -8.706 -5.786 1.00 0.00 O ATOM 31 CB ASP A 2 -12.495 -11.237 -6.174 1.00 0.00 C ATOM 32 CG ASP A 2 -11.598 -12.466 -6.068 1.00 0.00 C ATOM 33 OD1 ASP A 2 -11.526 -13.048 -4.961 1.00 0.00 O1- ATOM 34 OD2 ASP A 2 -10.985 -12.813 -7.101 1.00 0.00 O ATOM 0 H ASP A 2 -13.774 -12.635 -3.889 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.430 -10.912 -4.038 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.262 -11.416 -6.927 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.903 -10.388 -6.517 1.00 0.00 H new ATOM 39 N PRO A 3 -14.121 -8.948 -3.630 1.00 0.00 N ATOM 40 CA PRO A 3 -14.651 -7.601 -3.471 1.00 0.00 C ATOM 41 C PRO A 3 -13.565 -6.533 -3.607 1.00 0.00 C ATOM 42 O PRO A 3 -13.882 -5.376 -3.881 1.00 0.00 O ATOM 43 CB PRO A 3 -15.258 -7.588 -2.068 1.00 0.00 C ATOM 44 CG PRO A 3 -14.441 -8.633 -1.309 1.00 0.00 C ATOM 45 CD PRO A 3 -14.201 -9.684 -2.386 1.00 0.00 C ATOM 0 HA PRO A 3 -15.380 -7.366 -4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -15.177 -6.604 -1.606 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.317 -7.845 -2.088 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.508 -8.222 -0.924 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -14.986 -9.038 -0.457 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.281 -10.237 -2.197 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.012 -10.412 -2.412 1.00 0.00 H new ATOM 53 N TYR A 4 -12.293 -6.903 -3.423 1.00 0.00 N ATOM 54 CA TYR A 4 -11.174 -5.987 -3.616 1.00 0.00 C ATOM 55 C TYR A 4 -9.834 -6.691 -3.825 1.00 0.00 C ATOM 56 O TYR A 4 -9.016 -6.237 -4.625 1.00 0.00 O ATOM 57 CB TYR A 4 -11.064 -4.999 -2.451 1.00 0.00 C ATOM 58 CG TYR A 4 -11.051 -5.664 -1.092 1.00 0.00 C ATOM 59 CD1 TYR A 4 -9.842 -6.132 -0.562 1.00 0.00 C ATOM 60 CD2 TYR A 4 -12.242 -5.821 -0.367 1.00 0.00 C ATOM 61 CE1 TYR A 4 -9.817 -6.785 0.677 1.00 0.00 C ATOM 62 CE2 TYR A 4 -12.225 -6.460 0.881 1.00 0.00 C ATOM 63 CZ TYR A 4 -11.013 -6.947 1.408 1.00 0.00 C ATOM 64 OH TYR A 4 -10.992 -7.573 2.617 1.00 0.00 O ATOM 0 H TYR A 4 -12.016 -7.842 -3.137 1.00 0.00 H new ATOM 0 HA TYR A 4 -11.395 -5.447 -4.537 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.153 -4.412 -2.568 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.900 -4.301 -2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.924 -5.989 -1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.172 -5.449 -0.770 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.885 -7.163 1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.142 -6.579 1.439 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.899 -7.600 2.987 1.00 0.00 H new ATOM 74 N PHE A 5 -9.611 -7.800 -3.110 1.00 0.00 N ATOM 75 CA PHE A 5 -8.373 -8.564 -3.202 1.00 0.00 C ATOM 76 C PHE A 5 -8.651 -9.879 -2.472 1.00 0.00 C ATOM 77 O PHE A 5 -8.095 -10.908 -2.849 1.00 0.00 O ATOM 78 CB PHE A 5 -7.297 -7.802 -2.423 1.00 0.00 C ATOM 79 CG PHE A 5 -5.892 -8.047 -2.921 1.00 0.00 C ATOM 80 CD1 PHE A 5 -5.234 -9.254 -2.648 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.246 -7.051 -3.667 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.935 -9.467 -3.132 1.00 0.00 C ATOM 83 CE2 PHE A 5 -3.947 -7.261 -4.147 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.291 -8.469 -3.880 1.00 0.00 C ATOM 0 H PHE A 5 -10.287 -8.189 -2.453 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.051 -8.723 -4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.510 -6.734 -2.477 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.354 -8.085 -1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.726 -10.019 -2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.752 -6.119 -3.872 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.430 -10.400 -2.929 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.452 -6.492 -4.722 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.290 -8.633 -4.250 1.00 0.00 H new ATOM 94 N ALA A 6 -9.501 -9.865 -1.439 1.00 0.00 N ATOM 95 CA ALA A 6 -9.840 -11.063 -0.680 1.00 0.00 C ATOM 96 C ALA A 6 -8.582 -11.784 -0.181 1.00 0.00 C ATOM 97 O ALA A 6 -7.525 -11.170 -0.023 1.00 0.00 O ATOM 98 CB ALA A 6 -10.740 -11.956 -1.539 1.00 0.00 C ATOM 0 H ALA A 6 -9.970 -9.021 -1.110 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.393 -10.788 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.000 -12.855 -0.981 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.650 -11.414 -1.798 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.212 -12.235 -2.451 1.00 0.00 H new ATOM 104 N GLY A 7 -8.688 -13.092 0.069 1.00 0.00 N ATOM 105 CA GLY A 7 -7.596 -13.903 0.594 1.00 0.00 C ATOM 106 C GLY A 7 -6.472 -14.153 -0.414 1.00 0.00 C ATOM 107 O GLY A 7 -5.589 -14.965 -0.147 1.00 0.00 O ATOM 0 H GLY A 7 -9.546 -13.620 -0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.180 -13.410 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.995 -14.862 0.925 1.00 0.00 H new ATOM 111 N VAL A 8 -6.484 -13.473 -1.568 1.00 0.00 N ATOM 112 CA VAL A 8 -5.467 -13.647 -2.603 1.00 0.00 C ATOM 113 C VAL A 8 -4.081 -13.290 -2.063 1.00 0.00 C ATOM 114 O VAL A 8 -3.073 -13.659 -2.664 1.00 0.00 O ATOM 115 CB VAL A 8 -5.836 -12.791 -3.824 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.771 -12.854 -4.915 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.155 -13.289 -4.417 1.00 0.00 C ATOM 0 H VAL A 8 -7.201 -12.788 -1.806 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.432 -14.693 -2.909 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.921 -11.760 -3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.076 -12.233 -5.758 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.823 -12.489 -4.520 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.652 -13.885 -5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.417 -12.682 -5.283 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.047 -14.330 -4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.943 -13.211 -3.668 1.00 0.00 H new ATOM 127 N LYS A 9 -4.009 -12.577 -0.931 1.00 0.00 N ATOM 128 CA LYS A 9 -2.735 -12.201 -0.331 1.00 0.00 C ATOM 129 C LYS A 9 -1.933 -13.428 0.093 1.00 0.00 C ATOM 130 O LYS A 9 -0.745 -13.304 0.383 1.00 0.00 O ATOM 131 CB LYS A 9 -2.970 -11.283 0.870 1.00 0.00 C ATOM 132 CG LYS A 9 -3.752 -10.025 0.468 1.00 0.00 C ATOM 133 CD LYS A 9 -4.009 -9.118 1.675 1.00 0.00 C ATOM 134 CE LYS A 9 -2.711 -8.618 2.311 1.00 0.00 C ATOM 135 NZ LYS A 9 -1.916 -7.799 1.375 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.826 -12.251 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.155 -11.667 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.519 -11.824 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.012 -10.995 1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.195 -9.475 -0.290 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.702 -10.313 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.611 -8.264 1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.590 -9.663 2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.945 -8.030 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.117 -9.470 2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.116 -7.370 1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.556 -8.401 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.515 -7.049 0.975 1.00 0.00 H new ATOM 149 N LYS A 10 -2.555 -14.616 0.135 1.00 0.00 N ATOM 150 CA LYS A 10 -1.855 -15.842 0.495 1.00 0.00 C ATOM 151 C LYS A 10 -0.844 -16.216 -0.589 1.00 0.00 C ATOM 152 O LYS A 10 0.156 -16.867 -0.296 1.00 0.00 O ATOM 153 CB LYS A 10 -2.868 -16.972 0.706 1.00 0.00 C ATOM 154 CG LYS A 10 -3.545 -17.397 -0.591 1.00 0.00 C ATOM 155 CD LYS A 10 -4.649 -18.398 -0.255 1.00 0.00 C ATOM 156 CE LYS A 10 -5.559 -18.527 -1.468 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.643 -19.496 -1.233 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.544 -14.746 -0.078 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.309 -15.682 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.363 -17.831 1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.626 -16.648 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.963 -16.530 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.819 -17.847 -1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.219 -19.366 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.217 -18.061 0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.986 -17.553 -1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.972 -18.839 -2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.243 -19.558 -2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.235 -20.431 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.218 -19.185 -0.424 1.00 0.00 H new ATOM 171 N LEU A 11 -1.100 -15.804 -1.834 1.00 0.00 N ATOM 172 CA LEU A 11 -0.172 -16.037 -2.930 1.00 0.00 C ATOM 173 C LEU A 11 0.889 -14.941 -2.940 1.00 0.00 C ATOM 174 O LEU A 11 2.064 -15.209 -3.189 1.00 0.00 O ATOM 175 CB LEU A 11 -0.951 -16.066 -4.248 1.00 0.00 C ATOM 176 CG LEU A 11 -0.030 -16.210 -5.463 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.747 -17.526 -5.419 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.874 -16.185 -6.734 1.00 0.00 C ATOM 0 H LEU A 11 -1.948 -15.305 -2.103 1.00 0.00 H new ATOM 0 HA LEU A 11 0.331 -16.996 -2.803 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.659 -16.895 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.534 -15.150 -4.343 1.00 0.00 H new ATOM 0 HG LEU A 11 0.681 -15.384 -5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.391 -17.598 -6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.357 -17.558 -4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.047 -18.362 -5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.225 -16.287 -7.604 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.586 -17.010 -6.714 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.414 -15.240 -6.793 1.00 0.00 H new ATOM 190 N THR A 12 0.482 -13.702 -2.665 1.00 0.00 N ATOM 191 CA THR A 12 1.420 -12.587 -2.642 1.00 0.00 C ATOM 192 C THR A 12 2.443 -12.660 -1.515 1.00 0.00 C ATOM 193 O THR A 12 3.544 -12.133 -1.649 1.00 0.00 O ATOM 194 CB THR A 12 0.711 -11.226 -2.699 1.00 0.00 C ATOM 195 OG1 THR A 12 0.346 -10.816 -1.399 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.542 -11.283 -3.571 1.00 0.00 C ATOM 0 H THR A 12 -0.484 -13.449 -2.457 1.00 0.00 H new ATOM 0 HA THR A 12 2.000 -12.685 -3.560 1.00 0.00 H new ATOM 0 HB THR A 12 1.408 -10.511 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.051 -11.594 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.018 -10.303 -3.588 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.266 -11.571 -4.586 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.237 -12.017 -3.162 1.00 0.00 H new ATOM 204 N LYS A 13 2.089 -13.316 -0.402 1.00 0.00 N ATOM 205 CA LYS A 13 3.016 -13.495 0.708 1.00 0.00 C ATOM 206 C LYS A 13 4.217 -14.335 0.276 1.00 0.00 C ATOM 207 O LYS A 13 5.312 -14.175 0.809 1.00 0.00 O ATOM 208 CB LYS A 13 2.269 -14.147 1.876 1.00 0.00 C ATOM 209 CG LYS A 13 3.199 -14.394 3.063 1.00 0.00 C ATOM 210 CD LYS A 13 2.401 -14.959 4.238 1.00 0.00 C ATOM 211 CE LYS A 13 3.329 -15.164 5.434 1.00 0.00 C ATOM 212 NZ LYS A 13 2.597 -15.722 6.585 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.168 -13.728 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 13 3.400 -12.526 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.444 -13.506 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.834 -15.092 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.988 -15.090 2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.685 -13.463 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.593 -14.277 4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.939 -15.905 3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.142 -15.835 5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.782 -14.213 5.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.251 -15.851 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.837 -15.069 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.186 -16.640 6.323 1.00 0.00 H new ATOM 226 N ALA A 14 4.012 -15.231 -0.695 1.00 0.00 N ATOM 227 CA ALA A 14 5.084 -16.051 -1.237 1.00 0.00 C ATOM 228 C ALA A 14 5.823 -15.315 -2.358 1.00 0.00 C ATOM 229 O ALA A 14 7.010 -15.554 -2.567 1.00 0.00 O ATOM 230 CB ALA A 14 4.491 -17.357 -1.762 1.00 0.00 C ATOM 0 H ALA A 14 3.101 -15.403 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 14 5.805 -16.264 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.287 -17.980 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.999 -17.887 -0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.764 -17.138 -2.544 1.00 0.00 H new ATOM 236 N ILE A 15 5.139 -14.420 -3.077 1.00 0.00 N ATOM 237 CA ILE A 15 5.756 -13.688 -4.174 1.00 0.00 C ATOM 238 C ILE A 15 6.691 -12.605 -3.643 1.00 0.00 C ATOM 239 O ILE A 15 7.737 -12.348 -4.239 1.00 0.00 O ATOM 240 CB ILE A 15 4.663 -13.100 -5.073 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.970 -14.248 -5.813 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.248 -12.099 -6.076 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.690 -13.789 -6.514 1.00 0.00 C ATOM 0 H ILE A 15 4.159 -14.189 -2.915 1.00 0.00 H new ATOM 0 HA ILE A 15 6.362 -14.371 -4.769 1.00 0.00 H new ATOM 0 HB ILE A 15 3.943 -12.562 -4.456 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.654 -14.671 -6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.731 -15.043 -5.106 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.448 -11.699 -6.700 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.730 -11.283 -5.537 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.982 -12.602 -6.706 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.232 -14.635 -7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.994 -13.391 -5.776 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.931 -13.013 -7.240 1.00 0.00 H new ATOM 255 N LEU A 16 6.336 -11.962 -2.528 1.00 0.00 N ATOM 256 CA LEU A 16 7.194 -10.937 -1.942 1.00 0.00 C ATOM 257 C LEU A 16 8.474 -11.577 -1.408 1.00 0.00 C ATOM 258 O LEU A 16 9.474 -10.883 -1.229 1.00 0.00 O ATOM 259 CB LEU A 16 6.444 -10.204 -0.827 1.00 0.00 C ATOM 260 CG LEU A 16 5.773 -8.925 -1.341 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.705 -9.201 -2.397 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.115 -8.205 -0.168 1.00 0.00 C ATOM 0 H LEU A 16 5.469 -12.133 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 16 7.465 -10.210 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.689 -10.865 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.138 -9.954 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 16 6.550 -8.316 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.265 -8.259 -2.724 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.159 -9.705 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.928 -9.836 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.635 -7.293 -0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.367 -8.856 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.872 -7.951 0.574 1.00 0.00 H new ATOM 274 N ALA A 17 8.460 -12.890 -1.151 1.00 0.00 N ATOM 275 CA ALA A 17 9.655 -13.599 -0.725 1.00 0.00 C ATOM 276 C ALA A 17 10.557 -13.893 -1.920 1.00 0.00 C ATOM 277 O ALA A 17 11.777 -13.957 -1.768 1.00 0.00 O ATOM 278 CB ALA A 17 9.247 -14.904 -0.040 1.00 0.00 C ATOM 0 H ALA A 17 7.630 -13.477 -1.233 1.00 0.00 H new ATOM 0 HA ALA A 17 10.211 -12.976 -0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.140 -15.440 0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.625 -14.681 0.827 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.685 -15.522 -0.740 1.00 0.00 H new ATOM 284 N VAL A 18 9.967 -14.070 -3.108 1.00 0.00 N ATOM 285 CA VAL A 18 10.729 -14.308 -4.329 1.00 0.00 C ATOM 286 C VAL A 18 11.337 -12.984 -4.793 1.00 0.00 C ATOM 287 O VAL A 18 12.421 -12.968 -5.370 1.00 0.00 O ATOM 288 CB VAL A 18 9.799 -14.883 -5.404 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.489 -14.933 -6.768 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.369 -16.298 -5.015 1.00 0.00 C ATOM 0 H VAL A 18 8.956 -14.052 -3.245 1.00 0.00 H new ATOM 0 HA VAL A 18 11.530 -15.024 -4.145 1.00 0.00 H new ATOM 0 HB VAL A 18 8.929 -14.230 -5.475 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.803 -15.345 -7.508 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.781 -13.926 -7.065 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.376 -15.564 -6.704 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.708 -16.701 -5.782 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.250 -16.934 -4.924 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.842 -16.269 -4.061 1.00 0.00 H new ATOM 300 N ARG A 19 10.639 -11.871 -4.536 1.00 0.00 N ATOM 301 CA ARG A 19 11.127 -10.536 -4.862 1.00 0.00 C ATOM 302 C ARG A 19 12.096 -10.013 -3.801 1.00 0.00 C ATOM 303 O ARG A 19 12.550 -8.872 -3.904 1.00 0.00 O ATOM 304 CB ARG A 19 9.948 -9.577 -5.057 1.00 0.00 C ATOM 305 CG ARG A 19 9.053 -9.983 -6.234 1.00 0.00 C ATOM 306 CD ARG A 19 9.802 -9.979 -7.567 1.00 0.00 C ATOM 307 NE ARG A 19 10.354 -8.649 -7.868 1.00 0.00 N ATOM 308 CZ ARG A 19 11.595 -8.415 -8.307 1.00 0.00 C ATOM 309 NH1 ARG A 19 12.446 -9.415 -8.529 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 11.990 -7.167 -8.529 1.00 0.00 N ATOM 0 H ARG A 19 9.719 -11.877 -4.095 1.00 0.00 H new ATOM 0 HA ARG A 19 11.684 -10.598 -5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.352 -9.547 -4.145 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.327 -8.569 -5.223 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.648 -10.978 -6.052 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.206 -9.300 -6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.609 -10.711 -7.535 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.127 -10.284 -8.367 1.00 0.00 H new ATOM 0 HE ARG A 19 9.743 -7.844 -7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.155 -10.379 -8.364 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.389 -9.217 -8.864 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.348 -6.392 -8.365 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.936 -6.983 -8.864 1.00 0.00 H new ATOM 324 N ALA A 20 12.411 -10.833 -2.794 1.00 0.00 N ATOM 325 CA ALA A 20 13.330 -10.481 -1.720 1.00 0.00 C ATOM 326 C ALA A 20 12.930 -9.186 -1.000 1.00 0.00 C ATOM 327 O ALA A 20 13.778 -8.498 -0.433 1.00 0.00 O ATOM 328 CB ALA A 20 14.762 -10.444 -2.261 1.00 0.00 C ATOM 0 H ALA A 20 12.026 -11.773 -2.705 1.00 0.00 H new ATOM 0 HA ALA A 20 13.276 -11.254 -0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 20 15.448 -10.180 -1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.027 -11.424 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 20 14.832 -9.701 -3.055 1.00 0.00 H new HETATM 334 N NH2 A 21 11.643 -8.843 -1.016 1.00 0.00 N TER 337 NH2 A 21